Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65212/Gau-5440.inp -scrdir=/home/scan-user-1/run/65212/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5441. 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: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2861332.cx1b/rwf ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=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; 1/5=1,11=1,14=-1,18=20/3(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; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- dielsalder_tsberny_optfreq -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.67482 -1.23873 -0.16931 H 0.9247 -2.21144 -0.61584 C 1.51621 -0.19201 -0.24762 H 2.46705 -0.27306 -0.80066 C 1.1978 1.08336 0.33565 C -0.6573 -1.10634 0.45596 H -0.55006 -0.81134 1.53482 H -1.20617 -2.0834 0.42259 H 1.63358 1.98348 -0.11282 H 1.03517 1.12168 1.42132 C -1.49587 -0.04464 -0.25858 H -2.52229 -0.05633 0.20153 H -1.61042 -0.34953 -1.33328 C -0.93097 1.31399 -0.16947 H -0.79657 1.8707 -1.10351 H -1.20309 1.91547 0.70605 The following ModRedundant input section has been read: B 6 11 D B 5 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0991 estimate D2E/DX2 ! ! R2 R(1,3) 1.3452 estimate D2E/DX2 ! ! R3 R(1,6) 1.4775 estimate D2E/DX2 ! ! R4 R(3,4) 1.103 estimate D2E/DX2 ! ! R5 R(3,5) 1.4381 estimate D2E/DX2 ! ! R6 R(5,9) 1.096 estimate D2E/DX2 ! ! R7 R(5,10) 1.0985 estimate D2E/DX2 ! ! R8 R(5,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(6,7) 1.1236 estimate D2E/DX2 ! ! R10 R(6,8) 1.1212 estimate D2E/DX2 ! ! R11 R(6,11) 1.53 calc D2E/DXDY, step= 0.0026 ! ! R12 R(11,12) 1.1249 estimate D2E/DX2 ! ! R13 R(11,13) 1.123 estimate D2E/DX2 ! ! R14 R(11,14) 1.4741 estimate D2E/DX2 ! ! R15 R(14,15) 1.0956 estimate D2E/DX2 ! ! R16 R(14,16) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.5186 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.1427 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.2533 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.7437 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8669 estimate D2E/DX2 ! ! A6 A(4,3,5) 117.3489 estimate D2E/DX2 ! ! A7 A(3,5,9) 118.3168 estimate D2E/DX2 ! ! A8 A(3,5,10) 117.6831 estimate D2E/DX2 ! ! A9 A(3,5,14) 102.3624 estimate D2E/DX2 ! ! A10 A(9,5,10) 115.7616 estimate D2E/DX2 ! ! A11 A(9,5,14) 101.8114 estimate D2E/DX2 ! ! A12 A(10,5,14) 94.589 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.1088 estimate D2E/DX2 ! ! A14 A(1,6,8) 110.5304 estimate D2E/DX2 ! ! A15 A(1,6,11) 111.0197 estimate D2E/DX2 ! ! A16 A(7,6,8) 107.7048 estimate D2E/DX2 ! ! A17 A(7,6,11) 108.5745 estimate D2E/DX2 ! ! A18 A(8,6,11) 108.8148 estimate D2E/DX2 ! ! A19 A(6,11,12) 107.5701 estimate D2E/DX2 ! ! A20 A(6,11,13) 108.3272 estimate D2E/DX2 ! ! A21 A(6,11,14) 113.6596 estimate D2E/DX2 ! ! A22 A(12,11,13) 107.1901 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.5437 estimate D2E/DX2 ! ! A24 A(13,11,14) 110.3148 estimate D2E/DX2 ! ! A25 A(5,14,11) 106.7423 estimate D2E/DX2 ! ! A26 A(5,14,15) 97.4871 estimate D2E/DX2 ! ! A27 A(5,14,16) 96.5637 estimate D2E/DX2 ! ! A28 A(11,14,15) 117.6323 estimate D2E/DX2 ! ! A29 A(11,14,16) 117.3055 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.6208 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 2.4741 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9021 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -174.0702 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 3.5537 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 122.0889 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 3.2121 estimate D2E/DX2 ! ! D7 D(2,1,6,11) -117.6407 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -61.2214 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 179.9018 estimate D2E/DX2 ! ! D10 D(3,1,6,11) 59.049 estimate D2E/DX2 ! ! D11 D(1,3,5,9) -152.1564 estimate D2E/DX2 ! ! D12 D(1,3,5,10) 60.6812 estimate D2E/DX2 ! ! D13 D(1,3,5,14) -41.2936 estimate D2E/DX2 ! ! D14 D(4,3,5,9) 25.5445 estimate D2E/DX2 ! ! D15 D(4,3,5,10) -121.6179 estimate D2E/DX2 ! ! D16 D(4,3,5,14) 136.4073 estimate D2E/DX2 ! ! D17 D(3,5,14,11) 28.9246 estimate D2E/DX2 ! ! D18 D(3,5,14,15) -92.9475 estimate D2E/DX2 ! ! D19 D(3,5,14,16) 150.0435 estimate D2E/DX2 ! ! D20 D(9,5,14,11) 151.7407 estimate D2E/DX2 ! ! D21 D(9,5,14,15) 29.8686 estimate D2E/DX2 ! ! D22 D(9,5,14,16) -87.1404 estimate D2E/DX2 ! ! D23 D(10,5,14,11) -90.7274 estimate D2E/DX2 ! ! D24 D(10,5,14,15) 147.4005 estimate D2E/DX2 ! ! D25 D(10,5,14,16) 30.3915 estimate D2E/DX2 ! ! D26 D(1,6,11,12) 175.0295 estimate D2E/DX2 ! ! D27 D(1,6,11,13) 59.4693 estimate D2E/DX2 ! ! D28 D(1,6,11,14) -63.5157 estimate D2E/DX2 ! ! D29 D(7,6,11,12) -63.7939 estimate D2E/DX2 ! ! D30 D(7,6,11,13) -179.354 estimate D2E/DX2 ! ! D31 D(7,6,11,14) 57.661 estimate D2E/DX2 ! ! D32 D(8,6,11,12) 53.1701 estimate D2E/DX2 ! ! D33 D(8,6,11,13) -62.39 estimate D2E/DX2 ! ! D34 D(8,6,11,14) 174.625 estimate D2E/DX2 ! ! D35 D(6,11,14,5) 19.6766 estimate D2E/DX2 ! ! D36 D(6,11,14,15) 127.8003 estimate D2E/DX2 ! ! D37 D(6,11,14,16) -87.1597 estimate D2E/DX2 ! ! D38 D(12,11,14,5) 140.0245 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -111.8518 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 33.1882 estimate D2E/DX2 ! ! D41 D(13,11,14,5) -102.2118 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 5.9119 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 150.9519 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674824 -1.238731 -0.169310 2 1 0 0.924704 -2.211440 -0.615837 3 6 0 1.516212 -0.192007 -0.247615 4 1 0 2.467047 -0.273055 -0.800658 5 6 0 1.197798 1.083357 0.335647 6 6 0 -0.657305 -1.106344 0.455956 7 1 0 -0.550056 -0.811337 1.534815 8 1 0 -1.206175 -2.083397 0.422588 9 1 0 1.633579 1.983481 -0.112815 10 1 0 1.035166 1.121682 1.421317 11 6 0 -1.495871 -0.044640 -0.258576 12 1 0 -2.522292 -0.056328 0.201528 13 1 0 -1.610421 -0.349527 -1.333279 14 6 0 -0.930974 1.313990 -0.169469 15 1 0 -0.796572 1.870699 -1.103505 16 1 0 -1.203088 1.915465 0.706051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099085 0.000000 3 C 1.345250 2.136254 0.000000 4 H 2.131476 2.484012 1.102956 0.000000 5 C 2.433223 3.440289 1.438101 2.177622 0.000000 6 C 1.477515 2.207425 2.460732 3.469153 2.872397 7 H 2.141738 2.959816 2.798230 3.853193 2.843037 8 H 2.145219 2.373892 3.382000 4.273901 3.976804 9 H 3.362299 4.284028 2.182817 2.501950 1.096014 10 H 2.869057 3.907927 2.177732 2.988770 1.098452 11 C 2.479061 3.268308 3.015706 4.006338 2.980156 12 H 3.428871 4.146610 4.065668 5.093609 3.893063 13 H 2.714379 3.226189 3.313505 4.112819 3.567151 14 C 3.015787 4.008920 2.874518 3.803112 2.200000 15 H 3.564587 4.456957 3.215007 3.916453 2.582358 16 H 3.773826 4.827652 3.570085 4.530969 2.567850 6 7 8 9 10 6 C 0.000000 7 H 1.123596 0.000000 8 H 1.121163 1.812644 0.000000 9 H 3.888273 3.910749 4.989024 0.000000 10 H 2.959810 2.502473 4.036533 1.858590 0.000000 11 C 1.530021 2.167635 2.168972 3.732021 3.253997 12 H 2.155329 2.497480 2.426941 4.640140 3.940951 13 H 2.163923 3.092508 2.500558 4.178038 4.092846 14 C 2.514769 2.750763 3.459553 2.651106 2.536392 15 H 3.363643 3.770255 4.258123 2.626751 3.207961 16 H 3.080869 2.923824 4.008898 2.953277 2.480217 11 12 13 14 15 11 C 0.000000 12 H 1.124888 0.000000 13 H 1.122971 1.809173 0.000000 14 C 1.474084 2.132534 2.140886 0.000000 15 H 2.207135 2.897353 2.375827 1.095634 0.000000 16 H 2.204141 2.425450 3.074895 1.096518 1.855196 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 0.674824 -1.238731 -0.169310 2 1 0 0.924703 -2.211440 -0.615837 3 6 0 1.516212 -0.192007 -0.247615 4 1 0 2.467047 -0.273055 -0.800658 5 6 0 1.197798 1.083357 0.335647 6 6 0 -0.657305 -1.106343 0.455956 7 1 0 -0.550056 -0.811337 1.534815 8 1 0 -1.206175 -2.083397 0.422588 9 1 0 1.633579 1.983481 -0.112815 10 1 0 1.035166 1.121682 1.421317 11 6 0 -1.495871 -0.044640 -0.258576 12 1 0 -2.522292 -0.056328 0.201528 13 1 0 -1.610421 -0.349527 -1.333279 14 6 0 -0.930974 1.313990 -0.169469 15 1 0 -0.796572 1.870699 -1.103505 16 1 0 -1.203088 1.915465 0.706051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7611138 3.8380183 2.4376861 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 142.6524563944 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=883512. SCF Done: E(RAM1) = 0.742964239047E-01 A.U. after 12 cycles Convg = 0.8378D-08 -V/T = 1.0035 ********************************************************************** 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 -- -1.38112 -1.18552 -1.07858 -0.90266 -0.81388 Alpha occ. eigenvalues -- -0.67724 -0.61196 -0.58306 -0.52125 -0.51219 Alpha occ. eigenvalues -- -0.50245 -0.48484 -0.45433 -0.43353 -0.41484 Alpha occ. eigenvalues -- -0.36960 -0.31269 Alpha virt. eigenvalues -- 0.02001 0.06324 0.14438 0.15074 0.15710 Alpha virt. eigenvalues -- 0.16329 0.16493 0.17187 0.17742 0.18043 Alpha virt. eigenvalues -- 0.18316 0.18584 0.19061 0.19763 0.19877 Alpha virt. eigenvalues -- 0.21531 0.22281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172409 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878048 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148180 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880662 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.185411 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122743 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.911772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.919076 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900147 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895091 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.142019 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917528 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 0.916789 0.000000 0.000000 0.000000 14 C 0.000000 4.200885 0.000000 0.000000 15 H 0.000000 0.000000 0.901690 0.000000 16 H 0.000000 0.000000 0.000000 0.907552 Mulliken atomic charges: 1 1 C -0.172409 2 H 0.121952 3 C -0.148180 4 H 0.119338 5 C -0.185411 6 C -0.122743 7 H 0.088228 8 H 0.080924 9 H 0.099853 10 H 0.104909 11 C -0.142019 12 H 0.082472 13 H 0.083211 14 C -0.200885 15 H 0.098310 16 H 0.092448 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050457 3 C -0.028842 5 C 0.019351 6 C 0.046409 11 C 0.023664 14 C -0.010126 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3739 Y= 0.1340 Z= 0.0457 Tot= 0.3998 N-N= 1.426524563944D+02 E-N=-2.412281210888D+02 KE=-2.144872795762D+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 -0.000030730 -0.000006632 -0.000001353 2 1 0.000006457 -0.000021261 0.000002060 3 6 0.000039848 0.000000953 -0.000029077 4 1 0.000006081 -0.000014271 -0.000008321 5 6 -0.068858292 0.007501689 -0.016348281 6 6 0.000009324 -0.000023971 0.000031230 7 1 0.000008448 -0.000014630 0.000007613 8 1 -0.000002562 0.000000639 0.000007004 9 1 0.000001926 0.000006266 0.000016152 10 1 -0.000002810 0.000003766 0.000021272 11 6 0.000003778 0.000053242 -0.000003748 12 1 0.000007605 0.000009481 -0.000009499 13 1 -0.000008655 0.000002227 -0.000023113 14 6 0.068816275 -0.007494715 0.016337269 15 1 0.000005806 -0.000001885 0.000005237 16 1 -0.000002499 -0.000000898 -0.000004445 ------------------------------------------------------------------- Cartesian Forces: Max 0.068858292 RMS 0.014522808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065984961 RMS 0.007262632 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072127 RMS(Int)= 0.00014271 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674650 -1.238877 -0.169395 2 1 0 0.924680 -2.211551 -0.615913 3 6 0 1.515585 -0.191908 -0.247737 4 1 0 2.466479 -0.272603 -0.800728 5 6 0 1.196568 1.083404 0.335399 6 6 0 -0.657247 -1.106472 0.456035 7 1 0 -0.549941 -0.811378 1.534865 8 1 0 -1.206216 -2.083475 0.422820 9 1 0 1.632116 1.983611 -0.113124 10 1 0 1.033858 1.121749 1.421057 11 6 0 -1.495374 -0.044649 -0.258524 12 1 0 -2.521832 -0.055947 0.201508 13 1 0 -1.610005 -0.349465 -1.333238 14 6 0 -0.929809 1.313747 -0.169251 15 1 0 -0.795139 1.870459 -1.103247 16 1 0 -1.201795 1.915222 0.706309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099085 0.000000 3 C 1.345160 2.136278 0.000000 4 H 2.131413 2.484114 1.102956 0.000000 5 C 2.433148 3.440298 1.438138 2.177663 0.000000 6 C 1.477377 2.207434 2.460268 3.468783 2.871714 7 H 2.141700 2.959871 2.797822 3.852799 2.842395 8 H 2.145162 2.374045 3.381697 4.273760 3.976197 9 H 3.362192 4.283999 2.182792 2.501892 1.096014 10 H 2.868994 3.907948 2.177757 2.988804 1.098452 11 C 2.478534 3.268005 3.014577 4.005275 2.978557 12 H 3.428467 4.146475 4.064608 5.092609 3.891342 13 H 2.713897 3.225919 3.312469 4.111837 3.565715 14 C 3.014993 4.008287 2.872823 3.801322 2.197546 15 H 3.563752 4.456240 3.213207 3.914382 2.579933 16 H 3.773095 4.827051 3.568522 4.529236 2.565471 6 7 8 9 10 6 C 0.000000 7 H 1.123596 0.000000 8 H 1.121163 1.812614 0.000000 9 H 3.887639 3.910141 4.988442 0.000000 10 H 2.959067 2.501670 4.035824 1.858609 0.000000 11 C 1.529876 2.167478 2.169022 3.730438 3.252460 12 H 2.155241 2.497372 2.427075 4.638326 3.939188 13 H 2.163863 3.092429 2.500716 4.176515 4.091532 14 C 2.514504 2.750357 3.459489 2.648647 2.534153 15 H 3.363404 3.769881 4.258105 2.623873 3.205917 16 H 3.080552 2.923314 4.008736 2.950796 2.477622 11 12 13 14 15 11 C 0.000000 12 H 1.124888 0.000000 13 H 1.122971 1.809151 0.000000 14 C 1.474134 2.132618 2.140983 0.000000 15 H 2.207153 2.897394 2.375914 1.095634 0.000000 16 H 2.204129 2.425454 3.074930 1.096518 1.855226 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 0.674066 -1.239191 -0.169242 2 1 0 0.923679 -2.211996 -0.615709 3 6 0 1.515571 -0.192666 -0.247399 4 1 0 2.466542 -0.273862 -0.800185 5 6 0 1.197101 1.082813 0.335673 6 6 0 -0.657896 -1.106085 0.455900 7 1 0 -0.550667 -0.811051 1.534754 8 1 0 -1.207374 -2.082798 0.422565 9 1 0 1.633222 1.982791 -0.112754 10 1 0 1.034178 1.121240 1.421295 11 6 0 -1.495308 -0.043817 -0.258836 12 1 0 -2.521870 -0.054575 0.200975 13 1 0 -1.609868 -0.348570 -1.333576 14 6 0 -0.929045 1.314280 -0.169436 15 1 0 -0.793879 1.870923 -1.103401 16 1 0 -1.200902 1.915895 0.706067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7611209 3.8417502 2.4391611 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 142.6692092822 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=883512. SCF Done: E(RAM1) = 0.739667877695E-01 A.U. after 9 cycles Convg = 0.3057D-08 -V/T = 1.0034 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 0.000057161 -0.000091389 -0.000030425 2 1 0.000009359 -0.000019961 0.000009067 3 6 0.000186060 0.000003991 -0.000084112 4 1 0.000012793 -0.000011746 0.000001609 5 6 -0.068939968 0.007547748 -0.016351912 6 6 -0.000099208 -0.000094486 0.000099949 7 1 0.000015278 -0.000025043 0.000021699 8 1 -0.000011272 0.000002460 0.000004512 9 1 0.000040044 0.000011978 0.000027746 10 1 0.000070635 -0.000003974 0.000056629 11 6 -0.000100614 0.000077473 -0.000015825 12 1 0.000003265 0.000020058 -0.000018155 13 1 -0.000008806 0.000009877 -0.000024650 14 6 0.068885908 -0.007463821 0.016332209 15 1 -0.000055591 0.000015811 -0.000015744 16 1 -0.000065044 0.000021025 -0.000012599 ------------------------------------------------------------------- Cartesian Forces: Max 0.068939968 RMS 0.014537963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065869554 RMS 0.007250051 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071810 RMS(Int)= 0.00014641 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674389 -1.238215 -0.169516 2 1 0 0.924042 -2.211008 -0.615986 3 6 0 1.516134 -0.191808 -0.247681 4 1 0 2.466962 -0.273077 -0.800702 5 6 0 1.197991 1.083484 0.335708 6 6 0 -0.657915 -1.105433 0.455406 7 1 0 -0.550774 -0.810430 1.534277 8 1 0 -1.206937 -2.082398 0.421925 9 1 0 1.633882 1.983573 -0.112719 10 1 0 1.035314 1.121846 1.421370 11 6 0 -1.495106 -0.045453 -0.258068 12 1 0 -2.521507 -0.057300 0.202078 13 1 0 -1.609561 -0.350485 -1.332740 14 6 0 -0.930729 1.313478 -0.169281 15 1 0 -0.796537 1.870122 -1.103386 16 1 0 -1.203071 1.914972 0.706154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099085 0.000000 3 C 1.345217 2.136209 0.000000 4 H 2.131479 2.484009 1.102956 0.000000 5 C 2.433043 3.440124 1.438030 2.177608 0.000000 6 C 1.477564 2.207434 2.460799 3.469219 2.872295 7 H 2.141713 2.959786 2.798245 3.853259 2.842826 8 H 2.145189 2.373788 3.381984 4.273873 3.976672 9 H 3.362108 4.283884 2.182742 2.501962 1.096014 10 H 2.868984 3.907827 2.177752 2.988817 1.098452 11 C 2.477344 3.266498 3.014812 4.005527 2.979906 12 H 3.427301 4.144815 4.064839 5.092833 3.892802 13 H 2.712486 3.224038 3.312476 4.111824 3.566838 14 C 3.014555 4.007708 2.873877 3.802651 2.199855 15 H 3.563355 4.455735 3.214380 3.916038 2.582235 16 H 3.772830 4.826632 3.569650 4.530709 2.567820 6 7 8 9 10 6 C 0.000000 7 H 1.123596 0.000000 8 H 1.121163 1.812672 0.000000 9 H 3.888067 3.910469 4.988809 0.000000 10 H 2.959879 2.502421 4.036553 1.858571 0.000000 11 C 1.527577 2.165514 2.166697 3.732110 3.253633 12 H 2.153075 2.495144 2.424344 4.640207 3.940562 13 H 2.161722 3.090690 2.498095 4.178062 4.092462 14 C 2.513124 2.749083 3.458003 2.651313 2.536183 15 H 3.361990 3.768690 4.256456 2.627020 3.207802 16 H 3.079434 2.922172 4.007464 2.953568 2.480111 11 12 13 14 15 11 C 0.000000 12 H 1.124888 0.000000 13 H 1.122971 1.809218 0.000000 14 C 1.474143 2.132490 2.140846 0.000000 15 H 2.207259 2.897363 2.375859 1.095634 0.000000 16 H 2.204149 2.425329 3.074837 1.096518 1.855187 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 0.671605 -1.239847 -0.168935 2 1 0 0.919130 -2.213369 -0.615002 3 6 0 1.515729 -0.195378 -0.247346 4 1 0 2.466464 -0.279004 -0.800175 5 6 0 1.200375 1.080848 0.335517 6 6 0 -0.660502 -1.103818 0.455711 7 1 0 -0.552875 -0.808658 1.534491 8 1 0 -1.211728 -2.079550 0.422499 9 1 0 1.638379 1.979781 -0.113169 10 1 0 1.037602 1.119980 1.421137 11 6 0 -1.495170 -0.042210 -0.258298 12 1 0 -2.521673 -0.051563 0.201678 13 1 0 -1.610133 -0.347382 -1.332876 14 6 0 -0.927734 1.315472 -0.169919 15 1 0 -0.792124 1.871465 -1.104207 16 1 0 -1.198861 1.917906 0.705247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7641337 3.8394604 2.4388074 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 142.6716182193 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=883512. SCF Done: E(RAM1) = 0.742813471593E-01 A.U. after 9 cycles Convg = 0.7066D-08 -V/T = 1.0035 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 0.000119884 -0.000134341 -0.000023657 2 1 0.000006021 -0.000024493 0.000003458 3 6 0.000071167 -0.000060691 -0.000046216 4 1 0.000010511 -0.000019065 -0.000000496 5 6 -0.068905572 0.007575326 -0.016322747 6 6 0.000782357 -0.000993388 0.000714064 7 1 0.000074146 -0.000084128 0.000122956 8 1 0.000033465 -0.000136545 0.000067382 9 1 -0.000006841 0.000013039 0.000014334 10 1 0.000013282 -0.000002413 0.000026260 11 6 -0.000808722 0.001033420 -0.000680558 12 1 -0.000125308 0.000093843 -0.000049569 13 1 -0.000089676 0.000064406 -0.000138394 14 6 0.068840964 -0.007318858 0.016314443 15 1 -0.000009499 -0.000007630 0.000003621 16 1 -0.000006179 0.000001517 -0.000004881 ------------------------------------------------------------------- Cartesian Forces: Max 0.068905572 RMS 0.014530895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065877671 RMS 0.007253574 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00113 0.00685 0.01188 0.01695 0.01850 Eigenvalues --- 0.02148 0.03192 0.04093 0.04687 0.04791 Eigenvalues --- 0.05338 0.05682 0.06320 0.06717 0.07268 Eigenvalues --- 0.07839 0.08065 0.08468 0.08945 0.09214 Eigenvalues --- 0.10667 0.12208 0.15967 0.15990 0.18734 Eigenvalues --- 0.19665 0.21735 0.28697 0.31123 0.31234 Eigenvalues --- 0.31388 0.33026 0.33357 0.33507 0.33784 Eigenvalues --- 0.33862 0.34076 0.34130 0.34178 0.37159 Eigenvalues --- 0.43092 0.53858 Eigenvectors required to have negative eigenvalues: R8 D12 D15 D10 D39 1 -0.79165 0.18318 0.18306 -0.15935 0.13788 D8 D7 D37 D43 D9 1 -0.13770 -0.12965 -0.12886 -0.12376 -0.11516 RFO step: Lambda0=5.576636106D-02 Lambda=-2.25197050D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.06353558 RMS(Int)= 0.00515697 Iteration 2 RMS(Cart)= 0.00687991 RMS(Int)= 0.00147097 Iteration 3 RMS(Cart)= 0.00001157 RMS(Int)= 0.00147095 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07697 0.00002 0.00000 0.00067 0.00067 2.07764 R2 2.54215 -0.00238 0.00000 -0.00665 -0.00670 2.53546 R3 2.79210 -0.00373 0.00000 -0.03102 -0.03104 2.76105 R4 2.08428 0.00001 0.00000 -0.00011 -0.00011 2.08417 R5 2.71762 0.00104 0.00000 -0.01601 -0.01603 2.70159 R6 2.07117 0.00000 0.00000 -0.00303 -0.00303 2.06814 R7 2.07577 0.00002 0.00000 -0.00477 -0.00477 2.07101 R8 4.15740 -0.06598 0.00000 0.24292 0.24278 4.40018 R9 2.12329 0.00000 0.00000 -0.00379 -0.00379 2.11950 R10 2.11869 0.00000 0.00000 -0.00187 -0.00187 2.11682 R11 2.89132 -0.00386 0.00000 0.01610 0.01632 2.90764 R12 2.12573 -0.00001 0.00000 -0.00142 -0.00142 2.12431 R13 2.12211 0.00002 0.00000 -0.00113 -0.00113 2.12098 R14 2.78562 0.00131 0.00000 -0.01574 -0.01568 2.76994 R15 2.07045 0.00000 0.00000 -0.00380 -0.00380 2.06665 R16 2.07212 0.00000 0.00000 -0.00421 -0.00421 2.06791 A1 2.12090 0.00252 0.00000 0.00980 0.01087 2.13177 A2 2.04453 0.00289 0.00000 0.00734 0.00835 2.05288 A3 2.11627 -0.00542 0.00000 -0.01617 -0.01843 2.09784 A4 2.10738 0.00040 0.00000 -0.00177 -0.00079 2.10658 A5 2.12698 -0.00064 0.00000 -0.00403 -0.00620 2.12078 A6 2.04812 0.00022 0.00000 0.00528 0.00637 2.05450 A7 2.06502 -0.00130 0.00000 0.02131 0.01849 2.08350 A8 2.05396 -0.00016 0.00000 0.03356 0.02829 2.08225 A9 1.78656 0.00556 0.00000 -0.04635 -0.04648 1.74008 A10 2.02042 0.00045 0.00000 0.02934 0.02504 2.04546 A11 1.77694 -0.00343 0.00000 -0.03060 -0.02915 1.74779 A12 1.65089 -0.00038 0.00000 -0.07414 -0.07386 1.57702 A13 1.92176 0.00161 0.00000 0.00724 0.00762 1.92939 A14 1.92912 0.00127 0.00000 0.00509 0.00607 1.93519 A15 1.93766 -0.00491 0.00000 -0.02508 -0.02813 1.90953 A16 1.87980 -0.00065 0.00000 0.01812 0.01767 1.89748 A17 1.89498 -0.00057 0.00000 -0.00380 -0.00285 1.89214 A18 1.89918 0.00336 0.00000 -0.00050 0.00017 1.89935 A19 1.87745 0.00071 0.00000 -0.02077 -0.02019 1.85727 A20 1.89067 0.00127 0.00000 0.00022 0.00027 1.89094 A21 1.98373 -0.00319 0.00000 -0.01603 -0.01693 1.96681 A22 1.87082 -0.00048 0.00000 0.01316 0.01286 1.88368 A23 1.91190 0.00076 0.00000 0.00738 0.00744 1.91934 A24 1.92536 0.00105 0.00000 0.01679 0.01673 1.94208 A25 1.86301 0.00721 0.00000 -0.04801 -0.04907 1.81393 A26 1.70147 -0.00308 0.00000 -0.05922 -0.05709 1.64438 A27 1.68535 -0.00240 0.00000 -0.05794 -0.05688 1.62847 A28 2.05307 -0.00061 0.00000 0.03260 0.02750 2.08057 A29 2.04737 -0.00127 0.00000 0.02847 0.02420 2.07156 A30 2.01796 0.00074 0.00000 0.03743 0.03192 2.04988 D1 0.04318 -0.00238 0.00000 0.02127 0.02188 0.06506 D2 -3.13988 -0.00313 0.00000 0.00613 0.00681 -3.13307 D3 -3.03810 -0.00228 0.00000 0.00137 0.00260 -3.03550 D4 0.06202 -0.00303 0.00000 -0.01377 -0.01247 0.04955 D5 2.13085 -0.00059 0.00000 0.12901 0.12984 2.26069 D6 0.05606 -0.00160 0.00000 0.09886 0.09896 0.15502 D7 -2.05322 -0.00343 0.00000 0.11276 0.11322 -1.93999 D8 -1.06852 -0.00068 0.00000 0.14820 0.14841 -0.92011 D9 3.13988 -0.00169 0.00000 0.11805 0.11753 -3.02578 D10 1.03060 -0.00352 0.00000 0.13195 0.13179 1.16239 D11 -2.65563 -0.00109 0.00000 0.01677 0.01800 -2.63763 D12 1.05909 0.00057 0.00000 -0.14483 -0.14581 0.91328 D13 -0.72071 -0.00217 0.00000 -0.04172 -0.04017 -0.76088 D14 0.44584 -0.00180 0.00000 0.00197 0.00321 0.44905 D15 -2.12263 -0.00015 0.00000 -0.15964 -0.16060 -2.28323 D16 2.38076 -0.00288 0.00000 -0.05653 -0.05496 2.32579 D17 0.50483 0.00097 0.00000 0.04122 0.04088 0.54571 D18 -1.62224 0.00051 0.00000 0.04761 0.04747 -1.57477 D19 2.61875 0.00086 0.00000 0.03273 0.03270 2.65145 D20 2.64838 0.00035 0.00000 0.03438 0.03397 2.68235 D21 0.52131 -0.00010 0.00000 0.04077 0.04056 0.56187 D22 -1.52089 0.00024 0.00000 0.02589 0.02579 -1.49510 D23 -1.58349 0.00004 0.00000 0.03819 0.03756 -1.54593 D24 2.57262 -0.00042 0.00000 0.04459 0.04415 2.61677 D25 0.53043 -0.00008 0.00000 0.02970 0.02937 0.55981 D26 3.05484 0.00094 0.00000 -0.09296 -0.09285 2.96199 D27 1.03794 0.00049 0.00000 -0.09770 -0.09758 0.94036 D28 -1.10856 0.00037 0.00000 -0.10857 -0.10774 -1.21630 D29 -1.11341 -0.00050 0.00000 -0.10214 -0.10244 -1.21585 D30 -3.13032 -0.00095 0.00000 -0.10688 -0.10717 3.04570 D31 1.00637 -0.00107 0.00000 -0.11775 -0.11733 0.88904 D32 0.92799 0.00027 0.00000 -0.08293 -0.08285 0.84514 D33 -1.08891 -0.00019 0.00000 -0.08767 -0.08758 -1.17649 D34 3.04778 -0.00030 0.00000 -0.09854 -0.09774 2.95004 D35 0.34342 0.00064 0.00000 0.01676 0.01583 0.35925 D36 2.23054 0.00124 0.00000 -0.07133 -0.07309 2.15745 D37 -1.52122 -0.00038 0.00000 0.10430 0.10479 -1.41643 D38 2.44389 -0.00004 0.00000 -0.01525 -0.01570 2.42819 D39 -1.95218 0.00056 0.00000 -0.10334 -0.10462 -2.05680 D40 0.57924 -0.00106 0.00000 0.07229 0.07326 0.65250 D41 -1.78393 0.00047 0.00000 0.01529 0.01517 -1.76876 D42 0.10318 0.00106 0.00000 -0.07280 -0.07374 0.02944 D43 2.63461 -0.00055 0.00000 0.10283 0.10413 2.73874 Item Value Threshold Converged? Maximum Force 0.065984 0.000450 NO RMS Force 0.007263 0.000300 NO Maximum Displacement 0.256197 0.001800 NO RMS Displacement 0.064406 0.001200 NO Predicted change in Energy= 1.876319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651216 -1.221697 -0.201793 2 1 0 0.852901 -2.185698 -0.690462 3 6 0 1.515944 -0.197445 -0.259475 4 1 0 2.439614 -0.273370 -0.857346 5 6 0 1.244584 1.047030 0.389723 6 6 0 -0.629786 -1.064308 0.483072 7 1 0 -0.474650 -0.675763 1.523714 8 1 0 -1.173865 -2.041718 0.541691 9 1 0 1.663721 1.970160 -0.022454 10 1 0 0.974043 1.050229 1.451729 11 6 0 -1.500894 -0.056590 -0.287088 12 1 0 -2.529065 -0.116022 0.163484 13 1 0 -1.571635 -0.394606 -1.355013 14 6 0 -0.992971 1.315367 -0.196057 15 1 0 -0.770139 1.864041 -1.115466 16 1 0 -1.222441 1.902259 0.698578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099442 0.000000 3 C 1.341706 2.139749 0.000000 4 H 2.127778 2.490483 1.102896 0.000000 5 C 2.418491 3.430852 1.429619 2.174105 0.000000 6 C 1.461087 2.198422 2.430429 3.441441 2.824840 7 H 2.131429 2.990797 2.714962 3.784745 2.685092 8 H 2.134508 2.376281 3.358316 4.259294 3.925857 9 H 3.353399 4.286586 2.185527 2.516442 1.094411 10 H 2.828427 3.882638 2.185993 3.038361 1.095929 11 C 2.448740 3.199400 3.020251 3.987454 3.035408 12 H 3.386758 4.055918 4.067877 5.074901 3.955288 13 H 2.637245 3.086748 3.282107 4.043821 3.612964 14 C 3.023256 3.988625 2.930405 3.839795 2.328475 15 H 3.518071 4.383522 3.195094 3.864927 2.644279 16 H 3.752380 4.790393 3.581253 4.534854 2.629262 6 7 8 9 10 6 C 0.000000 7 H 1.121592 0.000000 8 H 1.120174 1.821840 0.000000 9 H 3.837150 3.736867 4.946243 0.000000 10 H 2.825212 2.254538 3.873217 1.869531 0.000000 11 C 1.538659 2.171533 2.175903 3.767298 3.220845 12 H 2.146775 2.526689 2.384934 4.686809 3.910432 13 H 2.171206 3.093460 2.543361 4.223193 4.055345 14 C 2.501193 2.681579 3.441949 2.741697 2.579659 15 H 3.339199 3.674669 4.261938 2.670133 3.208575 16 H 3.032853 2.808245 3.947395 2.975639 2.473405 11 12 13 14 15 11 C 0.000000 12 H 1.124136 0.000000 13 H 1.122374 1.816621 0.000000 14 C 1.465789 2.130195 2.145236 0.000000 15 H 2.215634 2.941119 2.408581 1.093623 0.000000 16 H 2.210467 2.463139 3.100768 1.094290 1.869972 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 0.681983 -1.207793 -0.191897 2 1 0 0.902396 -2.172921 -0.670142 3 6 0 1.518964 -0.162437 -0.274765 4 1 0 2.436557 -0.222726 -0.883673 5 6 0 1.223666 1.083463 0.361116 6 6 0 -0.593796 -1.074105 0.507597 7 1 0 -0.435494 -0.667341 1.540773 8 1 0 -1.111469 -2.064342 0.586548 9 1 0 1.613330 2.011331 -0.068951 10 1 0 0.966768 1.094343 1.426455 11 6 0 -1.500623 -0.099966 -0.264535 12 1 0 -2.521041 -0.179712 0.200300 13 1 0 -1.576230 -0.454420 -1.326783 14 6 0 -1.027436 1.285782 -0.198704 15 1 0 -0.830756 1.827274 -1.128281 16 1 0 -1.260609 1.878854 0.690884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8349432 3.7396221 2.4551244 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 142.7693419171 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=883512. SCF Done: E(RAM1) = 0.920860713191E-01 A.U. after 12 cycles Convg = 0.5463D-08 -V/T = 1.0043 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 0.005201627 -0.012186294 -0.000074407 2 1 0.000129457 0.000685289 -0.001009988 3 6 0.009612719 0.010643361 -0.000817976 4 1 0.000091916 0.000563781 -0.000699542 5 6 -0.063837777 0.008057154 -0.019801241 6 6 -0.010054453 -0.001152169 0.000418234 7 1 -0.001584558 -0.000850175 0.001722925 8 1 -0.000741877 0.000011787 0.000950993 9 1 0.001832675 -0.000533574 0.001439377 10 1 0.001057846 0.000355219 0.000169217 11 6 -0.002881868 0.002004707 0.002835038 12 1 -0.001091593 0.000717864 -0.000856212 13 1 -0.000432489 0.000727185 0.000370495 14 6 0.065847495 -0.009539047 0.016015678 15 1 -0.001629273 0.000205986 0.000474674 16 1 -0.001519846 0.000288927 -0.001137263 ------------------------------------------------------------------- Cartesian Forces: Max 0.065847495 RMS 0.014250296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057032602 RMS 0.006670972 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00679 0.00683 0.01120 0.01688 0.01937 Eigenvalues --- 0.02138 0.03203 0.04267 0.04450 0.05022 Eigenvalues --- 0.05374 0.05810 0.06435 0.06595 0.07155 Eigenvalues --- 0.07647 0.08112 0.08428 0.08686 0.08904 Eigenvalues --- 0.10220 0.12037 0.15971 0.15989 0.18294 Eigenvalues --- 0.19312 0.21656 0.28672 0.31123 0.31234 Eigenvalues --- 0.31388 0.33015 0.33357 0.33501 0.33784 Eigenvalues --- 0.33862 0.34076 0.34129 0.34177 0.37229 Eigenvalues --- 0.43071 0.53816 Eigenvectors required to have negative eigenvalues: R8 D15 D12 D5 D7 1 0.70172 -0.26630 -0.23856 0.17454 0.17403 D39 D6 D43 D37 A12 1 -0.15466 0.14945 0.14807 0.14660 -0.13608 RFO step: Lambda0=4.307134131D-02 Lambda=-2.70695551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.07860775 RMS(Int)= 0.01148420 Iteration 2 RMS(Cart)= 0.01021346 RMS(Int)= 0.00246507 Iteration 3 RMS(Cart)= 0.00015204 RMS(Int)= 0.00245931 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00245931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07764 -0.00013 0.00000 -0.00009 -0.00009 2.07755 R2 2.53546 0.01087 0.00000 0.03840 0.03886 2.57432 R3 2.76105 0.00975 0.00000 0.04006 0.04056 2.80161 R4 2.08417 0.00042 0.00000 0.00234 0.00234 2.08651 R5 2.70159 0.00033 0.00000 -0.02076 -0.02078 2.68081 R6 2.06814 -0.00029 0.00000 -0.00503 -0.00503 2.06311 R7 2.07101 -0.00010 0.00000 -0.00589 -0.00589 2.06511 R8 4.40018 -0.05703 0.00000 0.16763 0.16690 4.56708 R9 2.11950 0.00108 0.00000 0.00239 0.00239 2.12189 R10 2.11682 0.00040 0.00000 0.00015 0.00015 2.11697 R11 2.90764 -0.00189 0.00000 0.01939 0.01991 2.92755 R12 2.12431 0.00062 0.00000 0.00211 0.00211 2.12642 R13 2.12098 -0.00054 0.00000 -0.00514 -0.00514 2.11584 R14 2.76994 0.00159 0.00000 -0.01385 -0.01410 2.75584 R15 2.06665 -0.00063 0.00000 -0.00781 -0.00781 2.05884 R16 2.06791 -0.00046 0.00000 -0.00729 -0.00729 2.06062 A1 2.13177 0.00218 0.00000 0.00622 0.00496 2.13674 A2 2.05288 0.00386 0.00000 0.02084 0.01928 2.07215 A3 2.09784 -0.00611 0.00000 -0.03106 -0.03417 2.06367 A4 2.10658 0.00107 0.00000 0.00606 0.00602 2.11261 A5 2.12078 -0.00118 0.00000 -0.01381 -0.01608 2.10470 A6 2.05450 0.00003 0.00000 0.00447 0.00469 2.05918 A7 2.08350 -0.00197 0.00000 0.01851 0.01417 2.09768 A8 2.08225 0.00054 0.00000 0.03624 0.02654 2.10880 A9 1.74008 0.00626 0.00000 -0.04427 -0.04440 1.69568 A10 2.04546 -0.00005 0.00000 0.02436 0.01649 2.06195 A11 1.74779 -0.00168 0.00000 -0.02904 -0.02711 1.72068 A12 1.57702 -0.00090 0.00000 -0.12456 -0.12359 1.45344 A13 1.92939 0.00153 0.00000 0.02013 0.01894 1.94832 A14 1.93519 0.00236 0.00000 0.03683 0.03758 1.97277 A15 1.90953 -0.00452 0.00000 -0.03860 -0.04040 1.86913 A16 1.89748 -0.00149 0.00000 -0.00378 -0.00439 1.89308 A17 1.89214 -0.00174 0.00000 -0.03326 -0.03263 1.85951 A18 1.89935 0.00384 0.00000 0.01741 0.01826 1.91761 A19 1.85727 0.00111 0.00000 -0.00645 -0.00564 1.85162 A20 1.89094 0.00225 0.00000 0.00328 0.00323 1.89417 A21 1.96681 -0.00340 0.00000 -0.02334 -0.02444 1.94237 A22 1.88368 -0.00083 0.00000 0.00819 0.00793 1.89161 A23 1.91934 0.00129 0.00000 0.01894 0.01936 1.93870 A24 1.94208 -0.00027 0.00000 0.00018 0.00010 1.94218 A25 1.81393 0.01021 0.00000 -0.02272 -0.02493 1.78900 A26 1.64438 -0.00443 0.00000 -0.10540 -0.10240 1.54198 A27 1.62847 -0.00216 0.00000 -0.09274 -0.09085 1.53762 A28 2.08057 -0.00029 0.00000 0.03018 0.02222 2.10279 A29 2.07156 -0.00182 0.00000 0.02240 0.01579 2.08736 A30 2.04988 0.00049 0.00000 0.04135 0.02872 2.07860 D1 0.06506 -0.00273 0.00000 -0.01612 -0.01523 0.04984 D2 -3.13307 -0.00431 0.00000 -0.08608 -0.08525 3.06487 D3 -3.03550 -0.00069 0.00000 0.10119 0.10201 -2.93349 D4 0.04955 -0.00227 0.00000 0.03123 0.03199 0.08154 D5 2.26069 -0.00021 0.00000 0.25546 0.25658 2.51727 D6 0.15502 -0.00092 0.00000 0.22246 0.22242 0.37744 D7 -1.93999 -0.00425 0.00000 0.20262 0.20314 -1.73686 D8 -0.92011 -0.00218 0.00000 0.14309 0.14349 -0.77661 D9 -3.02578 -0.00289 0.00000 0.11009 0.10934 -2.91644 D10 1.16239 -0.00623 0.00000 0.09025 0.09005 1.25244 D11 -2.63763 -0.00189 0.00000 -0.01489 -0.01379 -2.65141 D12 0.91328 0.00213 0.00000 -0.23481 -0.23592 0.67735 D13 -0.76088 -0.00058 0.00000 -0.07171 -0.07001 -0.83089 D14 0.44905 -0.00339 0.00000 -0.08277 -0.08164 0.36741 D15 -2.28323 0.00063 0.00000 -0.30269 -0.30378 -2.58701 D16 2.32579 -0.00209 0.00000 -0.13958 -0.13787 2.18793 D17 0.54571 0.00145 0.00000 0.06488 0.06564 0.61135 D18 -1.57477 0.00081 0.00000 0.07380 0.07618 -1.49858 D19 2.65145 0.00102 0.00000 0.05367 0.05292 2.70437 D20 2.68235 0.00083 0.00000 0.06120 0.06016 2.74251 D21 0.56187 0.00019 0.00000 0.07013 0.07070 0.63257 D22 -1.49510 0.00040 0.00000 0.05000 0.04744 -1.44766 D23 -1.54593 0.00043 0.00000 0.05756 0.05686 -1.48908 D24 2.61677 -0.00021 0.00000 0.06649 0.06740 2.68417 D25 0.55981 0.00000 0.00000 0.04636 0.04414 0.60394 D26 2.96199 0.00228 0.00000 -0.09189 -0.09206 2.86993 D27 0.94036 0.00158 0.00000 -0.09970 -0.09995 0.84041 D28 -1.21630 0.00259 0.00000 -0.08654 -0.08615 -1.30245 D29 -1.21585 0.00039 0.00000 -0.11057 -0.11033 -1.32618 D30 3.04570 -0.00031 0.00000 -0.11838 -0.11822 2.92748 D31 0.88904 0.00070 0.00000 -0.10522 -0.10442 0.78462 D32 0.84514 -0.00022 0.00000 -0.12412 -0.12403 0.72112 D33 -1.17649 -0.00092 0.00000 -0.13193 -0.13192 -1.30841 D34 2.95004 0.00009 0.00000 -0.11876 -0.11812 2.83192 D35 0.35925 0.00139 0.00000 0.01384 0.01317 0.37242 D36 2.15745 0.00238 0.00000 -0.11627 -0.11781 2.03963 D37 -1.41643 -0.00159 0.00000 0.13056 0.13107 -1.28536 D38 2.42819 0.00148 0.00000 0.00352 0.00316 2.43135 D39 -2.05680 0.00246 0.00000 -0.12659 -0.12782 -2.18462 D40 0.65250 -0.00151 0.00000 0.12024 0.12107 0.77357 D41 -1.76876 0.00111 0.00000 0.02623 0.02616 -1.74260 D42 0.02944 0.00209 0.00000 -0.10388 -0.10482 -0.07538 D43 2.73874 -0.00187 0.00000 0.14295 0.14407 2.88281 Item Value Threshold Converged? Maximum Force 0.057033 0.000450 NO RMS Force 0.006671 0.000300 NO Maximum Displacement 0.337985 0.001800 NO RMS Displacement 0.084839 0.001200 NO Predicted change in Energy= 1.315626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647464 -1.226317 -0.216377 2 1 0 0.772249 -2.138060 -0.817888 3 6 0 1.526765 -0.187409 -0.273617 4 1 0 2.383505 -0.204283 -0.969908 5 6 0 1.279631 1.008207 0.448828 6 6 0 -0.617863 -1.033973 0.531891 7 1 0 -0.442762 -0.524630 1.517140 8 1 0 -1.165575 -1.992820 0.720546 9 1 0 1.675301 1.959525 0.087781 10 1 0 0.847999 0.977071 1.452302 11 6 0 -1.502536 -0.078567 -0.307485 12 1 0 -2.543539 -0.170226 0.109776 13 1 0 -1.513347 -0.442023 -1.366450 14 6 0 -1.023459 1.296333 -0.224707 15 1 0 -0.665560 1.811442 -1.115525 16 1 0 -1.181696 1.867599 0.690531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099392 0.000000 3 C 1.362269 2.161149 0.000000 4 H 2.150860 2.521655 1.104132 0.000000 5 C 2.415622 3.429432 1.418626 2.168289 0.000000 6 C 1.482550 2.230095 2.442323 3.457165 2.788885 7 H 2.164725 3.087355 2.683200 3.778334 2.541164 8 H 2.180014 2.478515 3.390658 4.318850 3.880596 9 H 3.361331 4.292545 2.182200 2.510443 1.091749 10 H 2.771213 3.855327 2.189871 3.101689 1.092811 11 C 2.438879 3.110735 3.031444 3.944099 3.081158 12 H 3.377011 3.965776 4.088356 5.044069 4.015008 13 H 2.570387 2.898519 3.240585 3.924184 3.633061 14 C 3.025858 3.920649 2.950851 3.796653 2.416793 15 H 3.429356 4.213603 3.083910 3.658025 2.622242 16 H 3.706835 4.705161 3.533893 4.445268 2.618225 6 7 8 9 10 6 C 0.000000 7 H 1.122856 0.000000 8 H 1.120253 1.820055 0.000000 9 H 3.796954 3.563746 4.908360 0.000000 10 H 2.653339 1.981256 3.661994 1.873916 0.000000 11 C 1.549193 2.156699 2.198807 3.795879 3.120294 12 H 2.152317 2.553339 2.365094 4.725984 3.823767 13 H 2.180825 3.077023 2.623255 4.248494 3.941466 14 C 2.483400 2.585952 3.425233 2.796565 2.533109 15 H 3.288258 3.526726 4.253654 2.636191 3.095282 16 H 2.960101 2.636678 3.860569 2.921333 2.343715 11 12 13 14 15 11 C 0.000000 12 H 1.125254 0.000000 13 H 1.119654 1.820553 0.000000 14 C 1.458326 2.138531 2.136692 0.000000 15 H 2.219367 2.992520 2.420705 1.089489 0.000000 16 H 2.210551 2.518854 3.110550 1.090433 1.879198 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 0.638196 -1.229805 -0.200101 2 1 0 0.749296 -2.155646 -0.782456 3 6 0 1.520674 -0.196422 -0.295647 4 1 0 2.365718 -0.233083 -1.005340 5 6 0 1.290403 1.016533 0.403075 6 6 0 -0.613800 -1.014704 0.564224 7 1 0 -0.420364 -0.483697 1.534492 8 1 0 -1.162240 -1.966516 0.783846 9 1 0 1.683943 1.957546 0.013799 10 1 0 0.875283 1.010339 1.413952 11 6 0 -1.508302 -0.074846 -0.282259 12 1 0 -2.542636 -0.152263 0.154038 13 1 0 -1.538093 -0.462432 -1.332266 14 6 0 -1.022302 1.299434 -0.238996 15 1 0 -0.677063 1.792382 -1.147181 16 1 0 -1.163059 1.892233 0.665338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8812275 3.6533727 2.4821574 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 142.8632547082 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=883512. SCF Done: E(RAM1) = 0.106496433060 A.U. after 13 cycles Convg = 0.4568D-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 -0.004254402 0.003645357 0.007337526 2 1 0.000250706 0.001325777 0.003387622 3 6 -0.003425575 0.001461456 0.000559598 4 1 -0.000516229 -0.001476920 0.001787193 5 6 -0.055121005 0.004179882 -0.024454197 6 6 0.008149362 -0.003934323 -0.008127594 7 1 -0.000619503 -0.005059357 0.001851873 8 1 0.002113753 0.001291299 -0.002539811 9 1 0.004748625 0.000005822 0.002824029 10 1 0.005056238 0.001385677 0.003227884 11 6 -0.004313241 0.004182002 0.002779172 12 1 0.000419445 0.001401552 -0.001112659 13 1 -0.001520112 -0.000239296 -0.000806187 14 6 0.058682319 -0.013138603 0.016200300 15 1 -0.004467248 0.002216188 -0.001547457 16 1 -0.005183133 0.002753486 -0.001367293 ------------------------------------------------------------------- Cartesian Forces: Max 0.058682319 RMS 0.012928495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044115948 RMS 0.005346779 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01115 0.00682 0.01594 0.01742 0.01981 Eigenvalues --- 0.02163 0.03205 0.03905 0.04661 0.05117 Eigenvalues --- 0.05490 0.05791 0.06164 0.06783 0.07382 Eigenvalues --- 0.07540 0.08095 0.08392 0.08595 0.08724 Eigenvalues --- 0.09801 0.11838 0.15736 0.15898 0.18095 Eigenvalues --- 0.19004 0.21560 0.28707 0.31123 0.31235 Eigenvalues --- 0.31395 0.33161 0.33360 0.33584 0.33797 Eigenvalues --- 0.33862 0.34076 0.34130 0.34177 0.37251 Eigenvalues --- 0.43057 0.53828 Eigenvectors required to have negative eigenvalues: R8 D15 D12 D39 D7 1 0.70937 -0.28383 -0.25962 -0.17194 0.16867 D5 D43 D36 D37 D42 1 0.15318 0.15015 -0.14971 0.14811 -0.14767 RFO step: Lambda0=3.539163333D-02 Lambda=-1.17794325D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.05420381 RMS(Int)= 0.00622517 Iteration 2 RMS(Cart)= 0.00485388 RMS(Int)= 0.00179882 Iteration 3 RMS(Cart)= 0.00004970 RMS(Int)= 0.00179809 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00179809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 -0.00292 0.00000 -0.01111 -0.01111 2.06644 R2 2.57432 -0.00477 0.00000 -0.00068 0.00009 2.57440 R3 2.80161 -0.01358 0.00000 -0.05427 -0.05322 2.74840 R4 2.08651 -0.00151 0.00000 -0.00524 -0.00524 2.08127 R5 2.68081 -0.00295 0.00000 -0.03563 -0.03589 2.64492 R6 2.06311 0.00079 0.00000 -0.00141 -0.00141 2.06169 R7 2.06511 0.00093 0.00000 -0.00269 -0.00269 2.06242 R8 4.56708 -0.04412 0.00000 0.22106 0.22026 4.78733 R9 2.12189 -0.00077 0.00000 -0.00611 -0.00611 2.11578 R10 2.11697 -0.00257 0.00000 -0.01300 -0.01300 2.10397 R11 2.92755 -0.00014 0.00000 0.02720 0.02745 2.95500 R12 2.12642 -0.00091 0.00000 -0.00486 -0.00486 2.12156 R13 2.11584 0.00085 0.00000 0.00007 0.00007 2.11591 R14 2.75584 0.00025 0.00000 -0.01774 -0.01814 2.73770 R15 2.05884 0.00085 0.00000 -0.00290 -0.00290 2.05593 R16 2.06062 0.00105 0.00000 -0.00227 -0.00227 2.05835 A1 2.13674 0.00013 0.00000 -0.01221 -0.01477 2.12197 A2 2.07215 0.00056 0.00000 -0.00595 -0.00884 2.06331 A3 2.06367 -0.00080 0.00000 0.00044 -0.00145 2.06222 A4 2.11261 -0.00165 0.00000 -0.02149 -0.02137 2.09123 A5 2.10470 0.00174 0.00000 0.01478 0.01338 2.11808 A6 2.05918 -0.00009 0.00000 0.00076 0.00082 2.06000 A7 2.09768 0.00018 0.00000 0.00993 0.00850 2.10618 A8 2.10880 -0.00031 0.00000 0.03148 0.02241 2.13121 A9 1.69568 0.00203 0.00000 -0.06223 -0.06126 1.63443 A10 2.06195 -0.00110 0.00000 -0.01388 -0.01624 2.04570 A11 1.72068 0.00137 0.00000 0.01899 0.01915 1.73983 A12 1.45344 0.00321 0.00000 -0.10565 -0.10345 1.34999 A13 1.94832 -0.00028 0.00000 0.01442 0.01428 1.96260 A14 1.97277 0.00036 0.00000 -0.00381 -0.00368 1.96909 A15 1.86913 -0.00270 0.00000 -0.01534 -0.01519 1.85394 A16 1.89308 -0.00134 0.00000 -0.00751 -0.00750 1.88558 A17 1.85951 0.00064 0.00000 -0.00069 -0.00027 1.85924 A18 1.91761 0.00344 0.00000 0.01343 0.01296 1.93057 A19 1.85162 0.00153 0.00000 -0.01066 -0.01043 1.84119 A20 1.89417 0.00080 0.00000 -0.00481 -0.00533 1.88884 A21 1.94237 -0.00156 0.00000 -0.00033 0.00009 1.94245 A22 1.89161 -0.00070 0.00000 0.00283 0.00283 1.89444 A23 1.93870 0.00103 0.00000 0.01570 0.01569 1.95440 A24 1.94218 -0.00097 0.00000 -0.00331 -0.00354 1.93864 A25 1.78900 0.00483 0.00000 -0.03167 -0.03286 1.75614 A26 1.54198 0.00011 0.00000 -0.08712 -0.08562 1.45636 A27 1.53762 0.00048 0.00000 -0.06635 -0.06516 1.47246 A28 2.10279 -0.00158 0.00000 0.00917 0.00223 2.10502 A29 2.08736 0.00092 0.00000 0.01893 0.01435 2.10171 A30 2.07860 -0.00034 0.00000 0.00564 -0.00252 2.07608 D1 0.04984 -0.00282 0.00000 -0.02304 -0.02278 0.02705 D2 3.06487 -0.00280 0.00000 -0.07896 -0.07790 2.98697 D3 -2.93349 -0.00206 0.00000 0.10845 0.10790 -2.82559 D4 0.08154 -0.00204 0.00000 0.05252 0.05279 0.13433 D5 2.51727 -0.00347 0.00000 0.16530 0.16539 2.68266 D6 0.37744 -0.00176 0.00000 0.16708 0.16720 0.54464 D7 -1.73686 -0.00445 0.00000 0.16312 0.16358 -1.57328 D8 -0.77661 -0.00424 0.00000 0.03817 0.03858 -0.73804 D9 -2.91644 -0.00254 0.00000 0.03994 0.04038 -2.87606 D10 1.25244 -0.00522 0.00000 0.03599 0.03677 1.28921 D11 -2.65141 -0.00421 0.00000 -0.03711 -0.03715 -2.68857 D12 0.67735 0.00367 0.00000 -0.20842 -0.20925 0.46811 D13 -0.83089 -0.00125 0.00000 -0.05111 -0.05090 -0.88179 D14 0.36741 -0.00430 0.00000 -0.09299 -0.09292 0.27449 D15 -2.58701 0.00358 0.00000 -0.26430 -0.26501 -2.85202 D16 2.18793 -0.00134 0.00000 -0.10699 -0.10666 2.08126 D17 0.61135 -0.00205 0.00000 0.01939 0.02028 0.63164 D18 -1.49858 -0.00093 0.00000 0.03410 0.03593 -1.46265 D19 2.70437 -0.00056 0.00000 0.02032 0.02068 2.72505 D20 2.74251 -0.00101 0.00000 0.01834 0.01790 2.76041 D21 0.63257 0.00011 0.00000 0.03305 0.03355 0.66612 D22 -1.44766 0.00048 0.00000 0.01926 0.01829 -1.42936 D23 -1.48908 -0.00186 0.00000 -0.00825 -0.01053 -1.49960 D24 2.68417 -0.00074 0.00000 0.00646 0.00512 2.68929 D25 0.60394 -0.00037 0.00000 -0.00732 -0.01013 0.59381 D26 2.86993 0.00187 0.00000 -0.05436 -0.05449 2.81544 D27 0.84041 0.00151 0.00000 -0.04981 -0.04991 0.79050 D28 -1.30245 0.00320 0.00000 -0.04216 -0.04194 -1.34439 D29 -1.32618 0.00049 0.00000 -0.04582 -0.04583 -1.37201 D30 2.92748 0.00013 0.00000 -0.04126 -0.04124 2.88624 D31 0.78462 0.00182 0.00000 -0.03362 -0.03327 0.75135 D32 0.72112 0.00106 0.00000 -0.04810 -0.04810 0.67302 D33 -1.30841 0.00070 0.00000 -0.04354 -0.04352 -1.35192 D34 2.83192 0.00238 0.00000 -0.03590 -0.03555 2.79637 D35 0.37242 -0.00052 0.00000 0.00649 0.00547 0.37789 D36 2.03963 0.00212 0.00000 -0.11434 -0.11500 1.92463 D37 -1.28536 -0.00418 0.00000 0.09843 0.09820 -1.18716 D38 2.43135 0.00105 0.00000 0.00308 0.00262 2.43397 D39 -2.18462 0.00370 0.00000 -0.11775 -0.11786 -2.30247 D40 0.77357 -0.00261 0.00000 0.09502 0.09535 0.86892 D41 -1.74260 0.00021 0.00000 0.01515 0.01463 -1.72797 D42 -0.07538 0.00285 0.00000 -0.10568 -0.10585 -0.18123 D43 2.88281 -0.00346 0.00000 0.10709 0.10735 2.99016 Item Value Threshold Converged? Maximum Force 0.044116 0.000450 NO RMS Force 0.005347 0.000300 NO Maximum Displacement 0.172163 0.001800 NO RMS Displacement 0.056602 0.001200 NO Predicted change in Energy= 1.497802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631688 -1.214854 -0.192083 2 1 0 0.687947 -2.062708 -0.880374 3 6 0 1.514785 -0.179848 -0.261406 4 1 0 2.292400 -0.174716 -1.041329 5 6 0 1.333164 0.984368 0.493963 6 6 0 -0.599223 -1.017755 0.557087 7 1 0 -0.430493 -0.474306 1.521323 8 1 0 -1.122555 -1.973215 0.786905 9 1 0 1.750544 1.935396 0.159864 10 1 0 0.787339 0.983435 1.439055 11 6 0 -1.502687 -0.092963 -0.322534 12 1 0 -2.544510 -0.226631 0.073892 13 1 0 -1.471106 -0.471802 -1.375714 14 6 0 -1.068754 1.287459 -0.252211 15 1 0 -0.609540 1.768343 -1.113323 16 1 0 -1.172420 1.851666 0.673721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093511 0.000000 3 C 1.362315 2.147543 0.000000 4 H 2.135666 2.482879 1.101359 0.000000 5 C 2.408174 3.404376 1.399631 2.149588 0.000000 6 C 1.454388 2.194316 2.416826 3.409858 2.783271 7 H 2.147650 3.089025 2.654983 3.751145 2.508721 8 H 2.147300 2.462873 3.357183 4.270709 3.855342 9 H 3.361515 4.265682 2.169634 2.487779 1.091001 10 H 2.741772 3.829963 2.184942 3.123912 1.091387 11 C 2.414791 2.998325 3.019342 3.863423 3.141554 12 H 3.336999 3.838044 4.073388 4.964082 4.084034 13 H 2.524846 2.727242 3.200384 3.789993 3.671518 14 C 3.026003 3.834606 2.971153 3.749403 2.533348 15 H 3.359880 4.051504 3.005656 3.493124 2.640470 16 H 3.661689 4.604182 3.496081 4.364928 2.657531 6 7 8 9 10 6 C 0.000000 7 H 1.119625 0.000000 8 H 1.113371 1.806945 0.000000 9 H 3.794772 3.523799 4.891331 0.000000 10 H 2.589437 1.901286 3.579773 1.862880 0.000000 11 C 1.563720 2.166756 2.216010 3.863996 3.083188 12 H 2.154877 2.573998 2.362393 4.809287 3.798571 13 H 2.189512 3.078263 2.655682 4.304838 3.891170 14 C 2.487858 2.580042 3.422667 2.921998 2.529405 15 H 3.248495 3.464519 4.227683 2.686803 3.013633 16 H 2.928436 2.584382 3.826880 2.968970 2.276009 11 12 13 14 15 11 C 0.000000 12 H 1.122682 0.000000 13 H 1.119689 1.820347 0.000000 14 C 1.448727 2.139315 2.125828 0.000000 15 H 2.210774 3.022170 2.414414 1.087953 0.000000 16 H 2.209792 2.561590 3.112539 1.089231 1.875448 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 0.580916 -1.235063 -0.196578 2 1 0 0.582569 -2.098133 -0.868048 3 6 0 1.496543 -0.233841 -0.319405 4 1 0 2.245120 -0.272237 -1.126343 5 6 0 1.383167 0.951156 0.416730 6 6 0 -0.614431 -0.979053 0.591361 7 1 0 -0.392025 -0.422577 1.537104 8 1 0 -1.162160 -1.910386 0.860078 9 1 0 1.821148 1.879732 0.047676 10 1 0 0.872212 0.988818 1.380385 11 6 0 -1.516286 -0.040595 -0.275342 12 1 0 -2.547109 -0.128956 0.160561 13 1 0 -1.536103 -0.441546 -1.320593 14 6 0 -1.032133 1.324604 -0.250139 15 1 0 -0.587872 1.771278 -1.137132 16 1 0 -1.082439 1.910765 0.666545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9366680 3.5927665 2.4940230 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 143.1173916751 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=883512. SCF Done: E(RAM1) = 0.121918989744 A.U. after 13 cycles Convg = 0.9565D-08 -V/T = 1.0057 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 -0.003249746 -0.003022070 -0.001889952 2 1 0.003164097 -0.005104783 0.002043339 3 6 0.006586801 0.011945413 -0.001439256 4 1 0.003881503 -0.002046995 0.001356358 5 6 -0.043658360 0.006646308 -0.022630539 6 6 -0.000888462 -0.003992739 0.001561320 7 1 -0.002067716 -0.003673885 0.004003313 8 1 -0.003145766 -0.001769756 -0.002454399 9 1 0.006249957 0.000458880 0.002970121 10 1 0.005954534 0.001116999 0.005356023 11 6 -0.007149882 0.008553338 0.000391146 12 1 -0.000143957 0.001296435 0.000185269 13 1 -0.002007272 -0.000942710 -0.000878485 14 6 0.048091378 -0.016463070 0.015561470 15 1 -0.004605842 0.003463591 -0.002914916 16 1 -0.007011266 0.003535045 -0.001220812 ------------------------------------------------------------------- Cartesian Forces: Max 0.048091378 RMS 0.011164782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028706621 RMS 0.004281203 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01644 0.00680 0.01723 0.01952 0.02022 Eigenvalues --- 0.02203 0.03138 0.03744 0.04755 0.05159 Eigenvalues --- 0.05527 0.05665 0.05959 0.06861 0.07369 Eigenvalues --- 0.07622 0.08165 0.08355 0.08491 0.08801 Eigenvalues --- 0.09553 0.11804 0.15269 0.15780 0.18087 Eigenvalues --- 0.18856 0.21322 0.28721 0.31124 0.31235 Eigenvalues --- 0.31404 0.33173 0.33363 0.33697 0.33858 Eigenvalues --- 0.33920 0.34077 0.34132 0.34184 0.37278 Eigenvalues --- 0.43060 0.54001 Eigenvectors required to have negative eigenvalues: R8 D15 D12 D39 A12 1 0.71733 -0.28823 -0.27714 -0.18160 -0.16074 D36 D42 D5 D43 D7 1 -0.15713 -0.15105 0.14530 0.14468 0.14197 RFO step: Lambda0=2.449712622D-02 Lambda=-5.88371510D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.04042991 RMS(Int)= 0.00403083 Iteration 2 RMS(Cart)= 0.00552096 RMS(Int)= 0.00114820 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00114820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06644 0.00283 0.00000 0.00904 0.00904 2.07547 R2 2.57440 0.01275 0.00000 0.03404 0.03460 2.60901 R3 2.74840 0.00580 0.00000 0.00826 0.00899 2.75739 R4 2.08127 0.00177 0.00000 0.00605 0.00605 2.08731 R5 2.64492 0.00036 0.00000 -0.02692 -0.02705 2.61787 R6 2.06169 0.00188 0.00000 0.00313 0.00313 2.06482 R7 2.06242 0.00166 0.00000 0.00058 0.00058 2.06301 R8 4.78733 -0.02871 0.00000 0.23459 0.23406 5.02139 R9 2.11578 0.00135 0.00000 0.00087 0.00087 2.11665 R10 2.10397 0.00249 0.00000 0.00527 0.00527 2.10924 R11 2.95500 0.00238 0.00000 0.03213 0.03225 2.98725 R12 2.12156 0.00004 0.00000 -0.00228 -0.00228 2.11929 R13 2.11591 0.00109 0.00000 0.00138 0.00138 2.11729 R14 2.73770 -0.00009 0.00000 -0.02173 -0.02204 2.71565 R15 2.05593 0.00189 0.00000 0.00183 0.00183 2.05776 R16 2.05835 0.00146 0.00000 0.00011 0.00011 2.05846 A1 2.12197 -0.00080 0.00000 -0.03138 -0.03195 2.09002 A2 2.06331 0.00266 0.00000 -0.00436 -0.00531 2.05801 A3 2.06222 -0.00185 0.00000 0.01814 0.01773 2.07995 A4 2.09123 -0.00079 0.00000 -0.01943 -0.01894 2.07229 A5 2.11808 0.00095 0.00000 0.01989 0.01897 2.13705 A6 2.06000 -0.00011 0.00000 -0.00242 -0.00200 2.05800 A7 2.10618 -0.00042 0.00000 0.00488 0.00544 2.11162 A8 2.13121 0.00112 0.00000 0.02936 0.02288 2.15409 A9 1.63443 0.00235 0.00000 -0.05221 -0.05072 1.58371 A10 2.04570 -0.00082 0.00000 -0.03294 -0.03149 2.01422 A11 1.73983 0.00385 0.00000 0.06031 0.05968 1.79951 A12 1.34999 0.00220 0.00000 -0.09291 -0.09028 1.25972 A13 1.96260 0.00019 0.00000 0.02218 0.02179 1.98439 A14 1.96909 0.00269 0.00000 0.02293 0.02286 1.99195 A15 1.85394 -0.00259 0.00000 -0.00229 -0.00175 1.85219 A16 1.88558 -0.00119 0.00000 -0.00870 -0.00931 1.87627 A17 1.85924 -0.00105 0.00000 -0.02419 -0.02406 1.83518 A18 1.93057 0.00181 0.00000 -0.01301 -0.01352 1.91705 A19 1.84119 0.00042 0.00000 -0.02137 -0.02136 1.81983 A20 1.88884 0.00128 0.00000 -0.00894 -0.00924 1.87960 A21 1.94245 -0.00145 0.00000 0.00827 0.00860 1.95106 A22 1.89444 -0.00059 0.00000 0.00386 0.00369 1.89813 A23 1.95440 0.00146 0.00000 0.01567 0.01577 1.97017 A24 1.93864 -0.00103 0.00000 0.00076 0.00055 1.93919 A25 1.75614 0.00850 0.00000 -0.00645 -0.00758 1.74856 A26 1.45636 -0.00184 0.00000 -0.07709 -0.07625 1.38011 A27 1.47246 0.00051 0.00000 -0.04216 -0.04136 1.43110 A28 2.10502 -0.00003 0.00000 0.00016 -0.00303 2.10199 A29 2.10171 0.00080 0.00000 0.01266 0.01125 2.11296 A30 2.07608 -0.00056 0.00000 -0.01649 -0.02064 2.05543 D1 0.02705 -0.00187 0.00000 -0.00508 -0.00471 0.02234 D2 2.98697 -0.00152 0.00000 -0.01810 -0.01742 2.96955 D3 -2.82559 -0.00232 0.00000 0.06490 0.06427 -2.76131 D4 0.13433 -0.00197 0.00000 0.05187 0.05157 0.18590 D5 2.68266 -0.00346 0.00000 0.08733 0.08761 2.77027 D6 0.54464 -0.00407 0.00000 0.06456 0.06468 0.60932 D7 -1.57328 -0.00618 0.00000 0.06852 0.06895 -1.50433 D8 -0.73804 -0.00357 0.00000 0.01501 0.01531 -0.72273 D9 -2.87606 -0.00418 0.00000 -0.00775 -0.00763 -2.88368 D10 1.28921 -0.00629 0.00000 -0.00380 -0.00336 1.28585 D11 -2.68857 -0.00435 0.00000 -0.05987 -0.06015 -2.74872 D12 0.46811 0.00556 0.00000 -0.16525 -0.16588 0.30223 D13 -0.88179 0.00157 0.00000 -0.02028 -0.02040 -0.90220 D14 0.27449 -0.00408 0.00000 -0.07445 -0.07449 0.20000 D15 -2.85202 0.00583 0.00000 -0.17982 -0.18022 -3.03224 D16 2.08126 0.00184 0.00000 -0.03485 -0.03474 2.04652 D17 0.63164 -0.00101 0.00000 0.00056 0.00153 0.63317 D18 -1.46265 -0.00050 0.00000 0.01181 0.01351 -1.44914 D19 2.72505 -0.00017 0.00000 0.00675 0.00732 2.73237 D20 2.76041 -0.00019 0.00000 0.00397 0.00412 2.76453 D21 0.66612 0.00033 0.00000 0.01521 0.01610 0.68222 D22 -1.42936 0.00066 0.00000 0.01015 0.00990 -1.41946 D23 -1.49960 -0.00149 0.00000 -0.04744 -0.04994 -1.54955 D24 2.68929 -0.00098 0.00000 -0.03619 -0.03796 2.65133 D25 0.59381 -0.00065 0.00000 -0.04125 -0.04416 0.54965 D26 2.81544 0.00308 0.00000 -0.00859 -0.00852 2.80692 D27 0.79050 0.00295 0.00000 0.00188 0.00185 0.79235 D28 -1.34439 0.00429 0.00000 0.00166 0.00193 -1.34246 D29 -1.37201 0.00144 0.00000 0.00368 0.00367 -1.36834 D30 2.88624 0.00131 0.00000 0.01415 0.01404 2.90028 D31 0.75135 0.00265 0.00000 0.01393 0.01412 0.76547 D32 0.67302 0.00038 0.00000 -0.02745 -0.02728 0.64573 D33 -1.35192 0.00024 0.00000 -0.01698 -0.01691 -1.36884 D34 2.79637 0.00159 0.00000 -0.01720 -0.01684 2.77954 D35 0.37789 0.00106 0.00000 0.00863 0.00809 0.38598 D36 1.92463 0.00388 0.00000 -0.08569 -0.08592 1.83871 D37 -1.18716 -0.00467 0.00000 0.05959 0.05931 -1.12786 D38 2.43397 0.00158 0.00000 -0.00260 -0.00280 2.43117 D39 -2.30247 0.00441 0.00000 -0.09692 -0.09681 -2.39928 D40 0.86892 -0.00415 0.00000 0.04836 0.04842 0.91734 D41 -1.72797 0.00111 0.00000 0.01386 0.01362 -1.71435 D42 -0.18123 0.00394 0.00000 -0.08046 -0.08039 -0.26162 D43 2.99016 -0.00462 0.00000 0.06482 0.06484 3.05500 Item Value Threshold Converged? Maximum Force 0.028707 0.000450 NO RMS Force 0.004281 0.000300 NO Maximum Displacement 0.224524 0.001800 NO RMS Displacement 0.042373 0.001200 NO Predicted change in Energy= 9.647545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633918 -1.208314 -0.175160 2 1 0 0.676946 -2.020258 -0.913497 3 6 0 1.529492 -0.160677 -0.255979 4 1 0 2.262831 -0.151510 -1.081922 5 6 0 1.405005 0.984516 0.513522 6 6 0 -0.608216 -1.026410 0.568565 7 1 0 -0.479351 -0.466422 1.530018 8 1 0 -1.143049 -1.977580 0.803187 9 1 0 1.869357 1.923768 0.203560 10 1 0 0.783654 1.042440 1.409272 11 6 0 -1.525364 -0.102316 -0.327971 12 1 0 -2.560239 -0.270294 0.070185 13 1 0 -1.476124 -0.489773 -1.378112 14 6 0 -1.119028 1.274656 -0.264821 15 1 0 -0.591535 1.732979 -1.099951 16 1 0 -1.181721 1.837066 0.665941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098292 0.000000 3 C 1.380626 2.148768 0.000000 4 H 2.142991 2.456749 1.104559 0.000000 5 C 2.424327 3.405161 1.385315 2.138192 0.000000 6 C 1.459147 2.199064 2.449319 3.425269 2.846035 7 H 2.167349 3.118043 2.705313 3.800126 2.586364 8 H 2.169457 2.502241 3.400801 4.299789 3.917972 9 H 3.388167 4.269075 2.161388 2.472664 1.092655 10 H 2.756581 3.845356 2.185596 3.133613 1.091696 11 C 2.430860 2.978508 3.056261 3.862807 3.236723 12 H 3.338070 3.809117 4.104181 4.960188 4.182614 13 H 2.532918 2.682156 3.225092 3.765891 3.748695 14 C 3.040723 3.808249 3.012460 3.760129 2.657205 15 H 3.317858 3.966182 2.965971 3.420385 2.673886 16 H 3.643945 4.563794 3.491646 4.344468 2.727861 6 7 8 9 10 6 C 0.000000 7 H 1.120083 0.000000 8 H 1.116162 1.803435 0.000000 9 H 3.869774 3.604016 4.965347 0.000000 10 H 2.631394 1.971402 3.633187 1.846411 0.000000 11 C 1.580786 2.163062 2.223128 3.988944 3.108061 12 H 2.151857 2.549446 2.336781 4.945000 3.833803 13 H 2.197907 3.074300 2.661311 4.418044 3.901767 14 C 2.500073 2.581082 3.423194 3.093731 2.544938 15 H 3.224663 3.430260 4.206466 2.791332 2.943500 16 H 2.921966 2.558517 3.817311 3.087134 2.246479 11 12 13 14 15 11 C 0.000000 12 H 1.121478 0.000000 13 H 1.120422 1.822373 0.000000 14 C 1.437063 2.139203 2.116636 0.000000 15 H 2.199158 3.042715 2.408423 1.088922 0.000000 16 H 2.206163 2.587703 3.111111 1.089291 1.864814 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 0.530112 -1.250630 -0.190076 2 1 0 0.478525 -2.075558 -0.913318 3 6 0 1.498747 -0.276770 -0.329611 4 1 0 2.193716 -0.337914 -1.185958 5 6 0 1.496034 0.887172 0.421607 6 6 0 -0.660671 -0.961074 0.601950 7 1 0 -0.447338 -0.396904 1.545766 8 1 0 -1.255850 -1.864089 0.877892 9 1 0 2.016792 1.782506 0.073637 10 1 0 0.920807 1.007702 1.341600 11 6 0 -1.542917 0.016158 -0.273004 12 1 0 -2.569149 -0.064789 0.171978 13 1 0 -1.569538 -0.391239 -1.316394 14 6 0 -1.030126 1.358489 -0.254493 15 1 0 -0.506269 1.760845 -1.120192 16 1 0 -1.008767 1.939360 0.666749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9481409 3.4431676 2.4325800 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 142.5045300681 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=883512. SCF Done: E(RAM1) = 0.131837528306 A.U. after 13 cycles Convg = 0.9357D-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 -0.012320305 0.004978085 0.000450830 2 1 0.002834027 -0.003993831 0.005102992 3 6 -0.001161459 0.006874008 0.001334066 4 1 0.003526606 -0.003132698 0.003176518 5 6 -0.033819989 0.004769822 -0.020625681 6 6 0.012620477 -0.002988315 -0.001485015 7 1 0.001042887 -0.003280892 0.002386923 8 1 -0.000479660 -0.000442595 -0.004748642 9 1 0.006559869 -0.000376986 0.002408054 10 1 0.004675306 -0.001936023 0.005618402 11 6 -0.007171791 0.008038899 -0.003354059 12 1 -0.000422900 0.001454022 0.000854707 13 1 -0.002192556 -0.001161967 -0.000379663 14 6 0.038571491 -0.015931952 0.013303803 15 1 -0.004241075 0.003619787 -0.003410966 16 1 -0.008020927 0.003510636 -0.000632269 ------------------------------------------------------------------- Cartesian Forces: Max 0.038571491 RMS 0.009567260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020954262 RMS 0.003354143 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02176 0.00679 0.01730 0.01948 0.02209 Eigenvalues --- 0.02294 0.03069 0.03668 0.04771 0.05132 Eigenvalues --- 0.05237 0.05625 0.05870 0.06861 0.07394 Eigenvalues --- 0.07573 0.08261 0.08343 0.08413 0.09122 Eigenvalues --- 0.09480 0.11840 0.14999 0.15753 0.18210 Eigenvalues --- 0.18780 0.21115 0.28797 0.31126 0.31236 Eigenvalues --- 0.31409 0.33295 0.33369 0.33747 0.33862 Eigenvalues --- 0.34077 0.34130 0.34169 0.34220 0.37330 Eigenvalues --- 0.43080 0.54072 Eigenvectors required to have negative eigenvalues: R8 D12 D15 D39 D36 1 0.72230 -0.29490 -0.26477 -0.20218 -0.16429 A12 D42 D7 A9 D10 1 -0.16340 -0.15542 0.11796 -0.11791 0.11664 RFO step: Lambda0=1.356823058D-02 Lambda=-4.87743759D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.04392307 RMS(Int)= 0.00391400 Iteration 2 RMS(Cart)= 0.00530059 RMS(Int)= 0.00096414 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00096413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07547 -0.00037 0.00000 -0.00044 -0.00044 2.07503 R2 2.60901 0.00165 0.00000 0.01093 0.01123 2.62024 R3 2.75739 -0.01112 0.00000 -0.05650 -0.05595 2.70144 R4 2.08731 -0.00006 0.00000 0.00060 0.00060 2.08791 R5 2.61787 -0.00401 0.00000 -0.03945 -0.03959 2.57827 R6 2.06482 0.00178 0.00000 0.00458 0.00458 2.06940 R7 2.06301 0.00185 0.00000 0.00306 0.00306 2.06607 R8 5.02139 -0.02095 0.00000 0.23359 0.23292 5.25431 R9 2.11665 0.00053 0.00000 -0.00192 -0.00192 2.11473 R10 2.10924 -0.00039 0.00000 -0.00476 -0.00476 2.10448 R11 2.98725 0.00376 0.00000 0.04288 0.04340 3.03065 R12 2.11929 0.00048 0.00000 -0.00094 -0.00094 2.11835 R13 2.11729 0.00066 0.00000 -0.00031 -0.00031 2.11698 R14 2.71565 -0.00296 0.00000 -0.03123 -0.03125 2.68441 R15 2.05776 0.00209 0.00000 0.00465 0.00465 2.06241 R16 2.05846 0.00173 0.00000 0.00273 0.00273 2.06119 A1 2.09002 0.00006 0.00000 -0.00915 -0.00902 2.08100 A2 2.05801 0.00132 0.00000 0.00691 0.00681 2.06482 A3 2.07995 -0.00066 0.00000 0.00790 0.00770 2.08765 A4 2.07229 -0.00084 0.00000 -0.01497 -0.01486 2.05744 A5 2.13705 0.00025 0.00000 0.00981 0.00863 2.14569 A6 2.05800 0.00091 0.00000 0.01206 0.01234 2.07034 A7 2.11162 0.00035 0.00000 0.00698 0.00786 2.11948 A8 2.15409 -0.00025 0.00000 0.01277 0.00759 2.16168 A9 1.58371 0.00177 0.00000 -0.04852 -0.04763 1.53608 A10 2.01422 0.00060 0.00000 -0.02297 -0.01943 1.99478 A11 1.79951 0.00399 0.00000 0.10177 0.10117 1.90068 A12 1.25972 0.00211 0.00000 -0.08166 -0.07976 1.17996 A13 1.98439 -0.00136 0.00000 0.00401 0.00382 1.98821 A14 1.99195 -0.00030 0.00000 -0.00271 -0.00261 1.98934 A15 1.85219 0.00065 0.00000 0.01309 0.01326 1.86546 A16 1.87627 0.00051 0.00000 0.01322 0.01316 1.88943 A17 1.83518 0.00062 0.00000 -0.00369 -0.00355 1.83163 A18 1.91705 -0.00001 0.00000 -0.02592 -0.02624 1.89080 A19 1.81983 0.00195 0.00000 -0.02160 -0.02165 1.79818 A20 1.87960 0.00038 0.00000 -0.00740 -0.00759 1.87201 A21 1.95106 -0.00271 0.00000 -0.00911 -0.00865 1.94241 A22 1.89813 -0.00071 0.00000 0.00702 0.00677 1.90490 A23 1.97017 0.00024 0.00000 0.00754 0.00725 1.97742 A24 1.93919 0.00092 0.00000 0.02068 0.02035 1.95954 A25 1.74856 0.00404 0.00000 -0.01533 -0.01620 1.73236 A26 1.38011 0.00117 0.00000 -0.05171 -0.05094 1.32917 A27 1.43110 0.00139 0.00000 -0.00824 -0.00785 1.42324 A28 2.10199 0.00020 0.00000 0.00851 0.00672 2.10871 A29 2.11296 0.00093 0.00000 0.00388 0.00355 2.11652 A30 2.05543 0.00003 0.00000 -0.02475 -0.02552 2.02992 D1 0.02234 -0.00117 0.00000 0.01059 0.01104 0.03338 D2 2.96955 0.00083 0.00000 0.05372 0.05383 3.02338 D3 -2.76131 -0.00370 0.00000 -0.00850 -0.00792 -2.76923 D4 0.18590 -0.00170 0.00000 0.03463 0.03487 0.22077 D5 2.77027 -0.00478 0.00000 0.01393 0.01400 2.78427 D6 0.60932 -0.00410 0.00000 -0.00533 -0.00520 0.60412 D7 -1.50433 -0.00435 0.00000 0.01967 0.02005 -1.48428 D8 -0.72273 -0.00255 0.00000 0.02937 0.02955 -0.69318 D9 -2.88368 -0.00187 0.00000 0.01012 0.01036 -2.87333 D10 1.28585 -0.00212 0.00000 0.03512 0.03560 1.32145 D11 -2.74872 -0.00518 0.00000 -0.11119 -0.11122 -2.85993 D12 0.30223 0.00458 0.00000 -0.15709 -0.15703 0.14520 D13 -0.90220 0.00070 0.00000 -0.02021 -0.02010 -0.92230 D14 0.20000 -0.00338 0.00000 -0.07126 -0.07100 0.12900 D15 -3.03224 0.00638 0.00000 -0.11715 -0.11681 3.13414 D16 2.04652 0.00251 0.00000 0.01973 0.02012 2.06664 D17 0.63317 -0.00195 0.00000 0.01627 0.01754 0.65071 D18 -1.44914 -0.00178 0.00000 0.01076 0.01182 -1.43731 D19 2.73237 -0.00107 0.00000 0.02006 0.02135 2.75371 D20 2.76453 -0.00044 0.00000 0.02622 0.02710 2.79163 D21 0.68222 -0.00028 0.00000 0.02072 0.02138 0.70360 D22 -1.41946 0.00044 0.00000 0.03002 0.03091 -1.38856 D23 -1.54955 -0.00056 0.00000 -0.03317 -0.03573 -1.58527 D24 2.65133 -0.00039 0.00000 -0.03867 -0.04144 2.60989 D25 0.54965 0.00032 0.00000 -0.02937 -0.03192 0.51773 D26 2.80692 0.00148 0.00000 0.00108 0.00103 2.80796 D27 0.79235 0.00120 0.00000 0.00655 0.00658 0.79893 D28 -1.34246 0.00151 0.00000 -0.00851 -0.00824 -1.35069 D29 -1.36834 0.00054 0.00000 0.01023 0.01017 -1.35817 D30 2.90028 0.00025 0.00000 0.01570 0.01571 2.91599 D31 0.76547 0.00056 0.00000 0.00063 0.00090 0.76637 D32 0.64573 0.00145 0.00000 0.01144 0.01142 0.65715 D33 -1.36884 0.00117 0.00000 0.01692 0.01696 -1.35187 D34 2.77954 0.00147 0.00000 0.00185 0.00215 2.78169 D35 0.38598 -0.00101 0.00000 -0.01765 -0.01793 0.36805 D36 1.83871 0.00268 0.00000 -0.08570 -0.08601 1.75270 D37 -1.12786 -0.00518 0.00000 0.00057 0.00048 -1.12738 D38 2.43117 -0.00021 0.00000 -0.04633 -0.04645 2.38472 D39 -2.39928 0.00347 0.00000 -0.11438 -0.11454 -2.51382 D40 0.91734 -0.00438 0.00000 -0.02811 -0.02805 0.88929 D41 -1.71435 -0.00028 0.00000 -0.01626 -0.01628 -1.73064 D42 -0.26162 0.00341 0.00000 -0.08431 -0.08437 -0.34599 D43 3.05500 -0.00445 0.00000 0.00196 0.00212 3.05712 Item Value Threshold Converged? Maximum Force 0.020954 0.000450 NO RMS Force 0.003354 0.000300 NO Maximum Displacement 0.268389 0.001800 NO RMS Displacement 0.046772 0.001200 NO Predicted change in Energy= 4.665601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622078 -1.185238 -0.176012 2 1 0 0.669873 -1.996070 -0.914931 3 6 0 1.531457 -0.141598 -0.256154 4 1 0 2.256752 -0.151098 -1.089585 5 6 0 1.458978 0.967910 0.534559 6 6 0 -0.589941 -1.011005 0.561709 7 1 0 -0.462816 -0.437564 1.514242 8 1 0 -1.118348 -1.963020 0.795496 9 1 0 2.011383 1.881101 0.289345 10 1 0 0.769278 1.071825 1.376495 11 6 0 -1.558129 -0.105000 -0.340395 12 1 0 -2.570502 -0.302420 0.098608 13 1 0 -1.522857 -0.516036 -1.381925 14 6 0 -1.180380 1.263397 -0.288518 15 1 0 -0.602637 1.715021 -1.096825 16 1 0 -1.237614 1.831664 0.640728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098059 0.000000 3 C 1.386570 2.148344 0.000000 4 H 2.139210 2.439798 1.104876 0.000000 5 C 2.416890 3.392475 1.364363 2.127549 0.000000 6 C 1.429539 2.176683 2.434153 3.401452 2.848669 7 H 2.143122 3.100452 2.683099 3.775981 2.574574 8 H 2.139593 2.474750 3.383048 4.269414 3.911655 9 H 3.398405 4.275791 2.149235 2.468094 1.095079 10 H 2.743407 3.830469 2.172293 3.128845 1.093317 11 C 2.438696 2.978293 3.090951 3.888024 3.319580 12 H 3.323756 3.794172 4.120411 4.973639 4.247411 13 H 2.550059 2.686382 3.276645 3.808423 3.842700 14 C 3.042586 3.799994 3.054361 3.802155 2.780463 15 H 3.280141 3.927412 2.950953 3.414463 2.733101 16 H 3.636924 4.550838 3.516520 4.374462 2.833540 6 7 8 9 10 6 C 0.000000 7 H 1.119069 0.000000 8 H 1.113643 1.809235 0.000000 9 H 3.899403 3.605307 4.982838 0.000000 10 H 2.617162 1.953276 3.620908 1.838381 0.000000 11 C 1.603753 2.179446 2.221687 4.133108 3.122411 12 H 2.153875 2.542562 2.313438 5.079154 3.830884 13 H 2.212021 3.085065 2.645477 4.585876 3.922253 14 C 2.498882 2.580332 3.404218 3.301943 2.571018 15 H 3.190943 3.386863 4.168312 2.963469 2.900545 16 H 2.916589 2.552006 3.799710 3.268316 2.268550 11 12 13 14 15 11 C 0.000000 12 H 1.120980 0.000000 13 H 1.120258 1.826244 0.000000 14 C 1.420527 2.129340 2.116415 0.000000 15 H 2.190349 3.061310 2.430166 1.091380 0.000000 16 H 2.194538 2.573868 3.111942 1.090734 1.853615 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 0.525012 -1.228622 -0.192055 2 1 0 0.469799 -2.055856 -0.912034 3 6 0 1.501018 -0.256646 -0.350955 4 1 0 2.172583 -0.336725 -1.224648 5 6 0 1.556341 0.871276 0.414695 6 6 0 -0.624948 -0.950434 0.610306 7 1 0 -0.399969 -0.368365 1.539227 8 1 0 -1.205852 -1.855930 0.898107 9 1 0 2.157646 1.736060 0.115064 10 1 0 0.927547 1.043049 1.292449 11 6 0 -1.577335 0.005576 -0.256313 12 1 0 -2.573257 -0.107666 0.245596 13 1 0 -1.634218 -0.428358 -1.287548 14 6 0 -1.099246 1.343227 -0.260656 15 1 0 -0.539752 1.734303 -1.112205 16 1 0 -1.059580 1.933229 0.655872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0507685 3.3188489 2.3947287 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 142.3242276672 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=883512. SCF Done: E(RAM1) = 0.136818545716 A.U. after 13 cycles Convg = 0.9019D-08 -V/T = 1.0064 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 -0.006602100 -0.002714103 -0.007593577 2 1 0.002908547 -0.004224976 0.003486336 3 6 0.007630892 0.004410394 -0.003220025 4 1 0.003863730 -0.002701445 0.002780796 5 6 -0.022536863 0.015236920 -0.013001715 6 6 0.003577113 -0.005668623 0.007654760 7 1 -0.001120838 -0.002270676 0.002629577 8 1 -0.002791667 -0.001643188 -0.003168558 9 1 0.005308217 -0.001229783 0.002046849 10 1 0.003907238 -0.002399269 0.005561409 11 6 -0.011225239 0.008472805 -0.005679906 12 1 -0.000211203 0.000463700 0.001196963 13 1 -0.001466470 -0.000938243 0.000529391 14 6 0.030997650 -0.010524550 0.010513939 15 1 -0.004004382 0.002569017 -0.003274534 16 1 -0.008234625 0.003162021 -0.000461705 ------------------------------------------------------------------- Cartesian Forces: Max 0.030997650 RMS 0.007807616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012405152 RMS 0.002998448 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01834 0.00593 0.01710 0.01918 0.02181 Eigenvalues --- 0.02332 0.02914 0.03601 0.04716 0.04795 Eigenvalues --- 0.05069 0.05528 0.05760 0.06764 0.07411 Eigenvalues --- 0.07623 0.08226 0.08301 0.08411 0.09482 Eigenvalues --- 0.09620 0.11851 0.15105 0.15844 0.18133 Eigenvalues --- 0.18690 0.20859 0.28791 0.31126 0.31236 Eigenvalues --- 0.31415 0.33310 0.33369 0.33762 0.33861 Eigenvalues --- 0.34076 0.34129 0.34175 0.34430 0.37410 Eigenvalues --- 0.43360 0.54286 Eigenvectors required to have negative eigenvalues: R8 D12 D15 D39 A11 1 0.74036 -0.26929 -0.22505 -0.20859 0.17215 A12 D36 D42 D8 A9 1 -0.16379 -0.15877 -0.13354 0.11363 -0.11323 RFO step: Lambda0=5.740143225D-03 Lambda=-6.77241397D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.05860831 RMS(Int)= 0.00268024 Iteration 2 RMS(Cart)= 0.00287114 RMS(Int)= 0.00098945 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00098944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07503 0.00090 0.00000 0.00429 0.00429 2.07932 R2 2.62024 0.01241 0.00000 0.03741 0.03759 2.65782 R3 2.70144 0.00550 0.00000 0.00284 0.00308 2.70452 R4 2.08791 0.00046 0.00000 0.00215 0.00215 2.09006 R5 2.57827 0.00649 0.00000 0.00228 0.00219 2.58047 R6 2.06940 0.00119 0.00000 0.00391 0.00391 2.07331 R7 2.06607 0.00159 0.00000 0.00440 0.00440 2.07047 R8 5.25431 -0.01048 0.00000 0.21409 0.21409 5.46840 R9 2.11473 0.00095 0.00000 -0.00107 -0.00107 2.11366 R10 2.10448 0.00206 0.00000 0.00520 0.00520 2.10968 R11 3.03065 0.00677 0.00000 0.05764 0.05748 3.08814 R12 2.11835 0.00058 0.00000 -0.00110 -0.00110 2.11725 R13 2.11698 -0.00019 0.00000 -0.00548 -0.00548 2.11150 R14 2.68441 0.00124 0.00000 -0.01704 -0.01717 2.66723 R15 2.06241 0.00137 0.00000 0.00429 0.00429 2.06670 R16 2.06119 0.00169 0.00000 0.00513 0.00513 2.06632 A1 2.08100 -0.00043 0.00000 -0.01427 -0.01532 2.06568 A2 2.06482 0.00200 0.00000 0.00908 0.00840 2.07322 A3 2.08765 -0.00106 0.00000 0.02539 0.02493 2.11257 A4 2.05744 -0.00055 0.00000 -0.01666 -0.01691 2.04053 A5 2.14569 0.00055 0.00000 0.01775 0.01743 2.16312 A6 2.07034 0.00009 0.00000 0.00450 0.00422 2.07457 A7 2.11948 -0.00016 0.00000 0.00729 0.00649 2.12597 A8 2.16168 0.00029 0.00000 0.01643 0.01248 2.17417 A9 1.53608 0.00132 0.00000 -0.03860 -0.03766 1.49842 A10 1.99478 0.00079 0.00000 -0.02219 -0.01756 1.97722 A11 1.90068 0.00415 0.00000 0.13636 0.13485 2.03553 A12 1.17996 0.00155 0.00000 -0.07001 -0.06696 1.11300 A13 1.98821 0.00016 0.00000 0.01829 0.01829 2.00650 A14 1.98934 0.00138 0.00000 0.01662 0.01642 2.00576 A15 1.86546 -0.00112 0.00000 0.01314 0.01347 1.87893 A16 1.88943 -0.00016 0.00000 0.01419 0.01301 1.90244 A17 1.83163 -0.00093 0.00000 -0.02673 -0.02722 1.80441 A18 1.89080 0.00049 0.00000 -0.04328 -0.04324 1.84756 A19 1.79818 0.00039 0.00000 -0.04021 -0.03981 1.75838 A20 1.87201 0.00032 0.00000 -0.02048 -0.02027 1.85173 A21 1.94241 -0.00148 0.00000 0.00080 0.00009 1.94249 A22 1.90490 -0.00039 0.00000 0.01240 0.01120 1.91610 A23 1.97742 0.00106 0.00000 0.02003 0.01977 1.99718 A24 1.95954 0.00008 0.00000 0.02061 0.02068 1.98022 A25 1.73236 0.00649 0.00000 0.01343 0.01273 1.74509 A26 1.32917 -0.00072 0.00000 -0.04265 -0.04225 1.28692 A27 1.42324 0.00113 0.00000 0.03078 0.03067 1.45391 A28 2.10871 0.00073 0.00000 0.00978 0.00965 2.11836 A29 2.11652 0.00091 0.00000 0.01064 0.01023 2.12675 A30 2.02992 0.00016 0.00000 -0.01894 -0.01848 2.01143 D1 0.03338 -0.00116 0.00000 0.01987 0.01952 0.05290 D2 3.02338 -0.00051 0.00000 0.06339 0.06263 3.08601 D3 -2.76923 -0.00321 0.00000 -0.04845 -0.04834 -2.81758 D4 0.22077 -0.00257 0.00000 -0.00492 -0.00523 0.21553 D5 2.78427 -0.00332 0.00000 -0.03042 -0.03067 2.75360 D6 0.60412 -0.00441 0.00000 -0.07982 -0.08033 0.52379 D7 -1.48428 -0.00509 0.00000 -0.04476 -0.04531 -1.52959 D8 -0.69318 -0.00175 0.00000 0.03272 0.03293 -0.66025 D9 -2.87333 -0.00284 0.00000 -0.01668 -0.01673 -2.89006 D10 1.32145 -0.00352 0.00000 0.01838 0.01829 1.33974 D11 -2.85993 -0.00349 0.00000 -0.12254 -0.12252 -2.98245 D12 0.14520 0.00514 0.00000 -0.10984 -0.10979 0.03541 D13 -0.92230 0.00225 0.00000 0.01621 0.01565 -0.90665 D14 0.12900 -0.00289 0.00000 -0.08044 -0.08033 0.04868 D15 3.13414 0.00574 0.00000 -0.06774 -0.06760 3.06654 D16 2.06664 0.00285 0.00000 0.05831 0.05784 2.12448 D17 0.65071 -0.00147 0.00000 0.01491 0.01558 0.66629 D18 -1.43731 -0.00094 0.00000 0.00940 0.01003 -1.42728 D19 2.75371 -0.00092 0.00000 0.02782 0.02891 2.78262 D20 2.79163 -0.00039 0.00000 0.03219 0.03361 2.82523 D21 0.70360 0.00013 0.00000 0.02669 0.02806 0.73166 D22 -1.38856 0.00015 0.00000 0.04510 0.04694 -1.34162 D23 -1.58527 -0.00050 0.00000 -0.05084 -0.05336 -1.63864 D24 2.60989 0.00002 0.00000 -0.05635 -0.05891 2.55098 D25 0.51773 0.00005 0.00000 -0.03793 -0.04003 0.47769 D26 2.80796 0.00170 0.00000 0.04520 0.04535 2.85331 D27 0.79893 0.00183 0.00000 0.05767 0.05744 0.85637 D28 -1.35069 0.00244 0.00000 0.04526 0.04528 -1.30541 D29 -1.35817 0.00084 0.00000 0.05907 0.05888 -1.29929 D30 2.91599 0.00097 0.00000 0.07153 0.07097 2.98696 D31 0.76637 0.00158 0.00000 0.05912 0.05881 0.82517 D32 0.65715 0.00042 0.00000 0.04250 0.04287 0.70002 D33 -1.35187 0.00054 0.00000 0.05497 0.05496 -1.29692 D34 2.78169 0.00116 0.00000 0.04256 0.04280 2.82449 D35 0.36805 0.00028 0.00000 -0.03500 -0.03505 0.33300 D36 1.75270 0.00322 0.00000 -0.07645 -0.07658 1.67612 D37 -1.12738 -0.00503 0.00000 -0.08045 -0.08041 -1.20779 D38 2.38472 0.00047 0.00000 -0.07243 -0.07277 2.31195 D39 -2.51382 0.00341 0.00000 -0.11388 -0.11431 -2.62813 D40 0.88929 -0.00484 0.00000 -0.11789 -0.11813 0.77116 D41 -1.73064 0.00085 0.00000 -0.02352 -0.02332 -1.75396 D42 -0.34599 0.00379 0.00000 -0.06497 -0.06486 -0.41085 D43 3.05712 -0.00446 0.00000 -0.06897 -0.06868 2.98844 Item Value Threshold Converged? Maximum Force 0.012405 0.000450 NO RMS Force 0.002998 0.000300 NO Maximum Displacement 0.314989 0.001800 NO RMS Displacement 0.059638 0.001200 NO Predicted change in Energy=-4.944949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622834 -1.166914 -0.193718 2 1 0 0.707592 -1.988984 -0.920178 3 6 0 1.558749 -0.119064 -0.258539 4 1 0 2.300590 -0.160373 -1.077828 5 6 0 1.523175 0.985582 0.543426 6 6 0 -0.592351 -1.026151 0.549088 7 1 0 -0.496453 -0.458173 1.507864 8 1 0 -1.137211 -1.980662 0.744984 9 1 0 2.178068 1.848338 0.368771 10 1 0 0.786287 1.154656 1.336424 11 6 0 -1.610567 -0.104404 -0.336427 12 1 0 -2.585466 -0.324392 0.170002 13 1 0 -1.610861 -0.542839 -1.364171 14 6 0 -1.230196 1.254462 -0.305369 15 1 0 -0.620408 1.693330 -1.100117 16 1 0 -1.317205 1.857459 0.602626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100331 0.000000 3 C 1.406459 2.158433 0.000000 4 H 2.147007 2.430291 1.106015 0.000000 5 C 2.446882 3.413994 1.365524 2.132147 0.000000 6 C 1.431170 2.185324 2.470283 3.430093 2.919341 7 H 2.156501 3.112634 2.731123 3.820725 2.663357 8 H 2.154322 2.485181 3.426486 4.295878 3.989597 9 H 3.439024 4.306823 2.155863 2.478423 1.097149 10 H 2.785271 3.870519 2.182423 3.138635 1.095645 11 C 2.477372 3.044054 3.170307 3.981200 3.432572 12 H 3.336963 3.847543 4.171370 5.045545 4.328558 13 H 2.597850 2.768337 3.383554 3.940523 3.974567 14 C 3.051105 3.827917 3.109177 3.881353 2.893753 15 H 3.247800 3.918597 2.956645 3.459616 2.792327 16 H 3.680319 4.605851 3.594352 4.470349 2.971773 6 7 8 9 10 6 C 0.000000 7 H 1.118502 0.000000 8 H 1.116395 1.819486 0.000000 9 H 3.996300 3.710874 5.078764 0.000000 10 H 2.697491 2.067857 3.725569 1.831557 0.000000 11 C 1.634172 2.183532 2.216722 4.320215 3.182542 12 H 2.146784 2.484300 2.274044 5.239420 3.862233 13 H 2.220701 3.081827 2.596192 4.803832 3.990116 14 C 2.517566 2.599868 3.402633 3.524687 2.602240 15 H 3.180604 3.383179 4.143634 3.164353 2.864559 16 H 2.973800 2.618252 3.844976 3.503099 2.336038 11 12 13 14 15 11 C 0.000000 12 H 1.120399 0.000000 13 H 1.117356 1.830645 0.000000 14 C 1.411440 2.134365 2.120438 0.000000 15 H 2.189860 3.089638 2.459914 1.093651 0.000000 16 H 2.194718 2.560493 3.117043 1.093450 1.847106 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 0.508283 -1.223887 -0.198962 2 1 0 0.474582 -2.069687 -0.901967 3 6 0 1.525909 -0.265668 -0.355102 4 1 0 2.207571 -0.395115 -1.216408 5 6 0 1.637947 0.859155 0.410978 6 6 0 -0.640165 -0.955359 0.611722 7 1 0 -0.434195 -0.372315 1.543754 8 1 0 -1.252530 -1.851895 0.871667 9 1 0 2.353060 1.655115 0.168499 10 1 0 0.970667 1.114657 1.241576 11 6 0 -1.628563 0.028953 -0.239580 12 1 0 -2.584641 -0.089522 0.332410 13 1 0 -1.732598 -0.435497 -1.250494 14 6 0 -1.130015 1.348902 -0.276290 15 1 0 -0.536223 1.709970 -1.120750 16 1 0 -1.106069 1.981716 0.615116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0579192 3.1458162 2.3001804 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 141.3151912517 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=883512. SCF Done: E(RAM1) = 0.136863877612 A.U. after 13 cycles Convg = 0.3877D-08 -V/T = 1.0064 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 -0.009976447 0.007340294 0.000488685 2 1 0.001115590 -0.001332163 0.003697384 3 6 -0.002585203 0.003909288 0.005919236 4 1 0.002590765 -0.002206265 0.003729434 5 6 -0.015330750 0.003649731 -0.015813482 6 6 0.015913691 -0.005073519 0.000551141 7 1 0.000929951 -0.001838138 0.000814263 8 1 0.000551284 -0.000169812 -0.003262826 9 1 0.003061864 -0.002453012 0.000131856 10 1 0.002418026 -0.005226508 0.003482223 11 6 -0.009332229 0.010495771 -0.005318691 12 1 -0.000477829 0.001656839 0.000338210 13 1 -0.000634325 -0.000720583 0.000034689 14 6 0.022654046 -0.009698863 0.009110822 15 1 -0.003816766 0.000732881 -0.002747481 16 1 -0.007081669 0.000934060 -0.001155465 ------------------------------------------------------------------- Cartesian Forces: Max 0.022654046 RMS 0.006617472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011752792 RMS 0.002624226 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01244 0.00364 0.01590 0.01929 0.02144 Eigenvalues --- 0.02296 0.02751 0.03428 0.04186 0.04744 Eigenvalues --- 0.04919 0.05270 0.05670 0.06557 0.07379 Eigenvalues --- 0.07705 0.08226 0.08306 0.08482 0.09488 Eigenvalues --- 0.10247 0.11884 0.15429 0.15923 0.18160 Eigenvalues --- 0.18724 0.20692 0.28879 0.31127 0.31236 Eigenvalues --- 0.31417 0.33352 0.33403 0.33764 0.33861 Eigenvalues --- 0.34076 0.34129 0.34174 0.34678 0.37680 Eigenvalues --- 0.43529 0.54468 Eigenvectors required to have negative eigenvalues: R8 D12 D39 A11 D15 1 0.73074 -0.23453 -0.20508 0.19979 -0.16865 D36 A12 R11 D11 D8 1 -0.15102 -0.14952 0.14163 -0.13577 0.13226 RFO step: Lambda0=1.903266731D-03 Lambda=-6.70853003D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.07272795 RMS(Int)= 0.00399309 Iteration 2 RMS(Cart)= 0.00382322 RMS(Int)= 0.00108198 Iteration 3 RMS(Cart)= 0.00000902 RMS(Int)= 0.00108193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07932 -0.00136 0.00000 -0.00596 -0.00596 2.07337 R2 2.65782 -0.00351 0.00000 -0.00703 -0.00714 2.65068 R3 2.70452 -0.01175 0.00000 -0.07563 -0.07631 2.62821 R4 2.09006 -0.00094 0.00000 -0.00500 -0.00500 2.08506 R5 2.58047 -0.00920 0.00000 -0.05626 -0.05566 2.52481 R6 2.07331 -0.00012 0.00000 -0.00177 -0.00177 2.07154 R7 2.07047 0.00009 0.00000 -0.00082 -0.00082 2.06965 R8 5.46840 -0.00866 0.00000 0.15399 0.15403 5.62243 R9 2.11366 -0.00016 0.00000 -0.00770 -0.00770 2.10597 R10 2.10968 -0.00070 0.00000 -0.00715 -0.00715 2.10253 R11 3.08814 0.00809 0.00000 0.09031 0.09046 3.17860 R12 2.11725 0.00024 0.00000 -0.00412 -0.00412 2.11313 R13 2.11150 0.00025 0.00000 -0.00647 -0.00647 2.10503 R14 2.66723 -0.00595 0.00000 -0.04739 -0.04743 2.61980 R15 2.06670 0.00016 0.00000 0.00009 0.00009 2.06679 R16 2.06632 0.00012 0.00000 -0.00003 -0.00003 2.06630 A1 2.06568 0.00003 0.00000 -0.00277 -0.00517 2.06051 A2 2.07322 -0.00026 0.00000 0.00297 0.00070 2.07392 A3 2.11257 0.00073 0.00000 0.02846 0.02647 2.13904 A4 2.04053 0.00025 0.00000 -0.00357 -0.00507 2.03546 A5 2.16312 -0.00022 0.00000 0.00449 0.00575 2.16886 A6 2.07457 0.00009 0.00000 0.00490 0.00342 2.07799 A7 2.12597 -0.00041 0.00000 -0.00309 -0.00707 2.11890 A8 2.17417 -0.00088 0.00000 -0.00376 -0.00543 2.16874 A9 1.49842 0.00187 0.00000 -0.02355 -0.02402 1.47441 A10 1.97722 0.00188 0.00000 0.01403 0.01747 1.99469 A11 2.03553 0.00192 0.00000 0.15251 0.15207 2.18760 A12 1.11300 0.00055 0.00000 -0.05278 -0.05114 1.06185 A13 2.00650 -0.00105 0.00000 0.01376 0.01372 2.02022 A14 2.00576 -0.00088 0.00000 -0.01000 -0.00997 1.99579 A15 1.87893 0.00121 0.00000 0.02654 0.02695 1.90587 A16 1.90244 0.00075 0.00000 0.03047 0.02992 1.93236 A17 1.80441 0.00049 0.00000 -0.01722 -0.01798 1.78642 A18 1.84756 -0.00030 0.00000 -0.05100 -0.05087 1.79669 A19 1.75838 0.00231 0.00000 -0.02438 -0.02451 1.73387 A20 1.85173 0.00016 0.00000 -0.02939 -0.02799 1.82375 A21 1.94249 -0.00268 0.00000 -0.02027 -0.02151 1.92098 A22 1.91610 -0.00031 0.00000 0.02266 0.02146 1.93756 A23 1.99718 -0.00022 0.00000 0.00559 0.00490 2.00209 A24 1.98022 0.00086 0.00000 0.03543 0.03508 2.01530 A25 1.74509 0.00132 0.00000 0.01659 0.01557 1.76067 A26 1.28692 0.00135 0.00000 -0.01611 -0.01623 1.27069 A27 1.45391 0.00220 0.00000 0.07836 0.07940 1.53332 A28 2.11836 -0.00024 0.00000 0.01566 0.01571 2.13407 A29 2.12675 0.00004 0.00000 -0.00276 -0.00588 2.12086 A30 2.01143 0.00137 0.00000 0.00674 0.00610 2.01754 D1 0.05290 -0.00087 0.00000 0.00878 0.00877 0.06168 D2 3.08601 0.00036 0.00000 0.07228 0.07166 -3.12551 D3 -2.81758 -0.00292 0.00000 -0.11151 -0.11114 -2.92872 D4 0.21553 -0.00169 0.00000 -0.04800 -0.04826 0.16728 D5 2.75360 -0.00302 0.00000 -0.07012 -0.07041 2.68319 D6 0.52379 -0.00227 0.00000 -0.11800 -0.11816 0.40563 D7 -1.52959 -0.00221 0.00000 -0.06624 -0.06672 -1.59631 D8 -0.66025 -0.00091 0.00000 0.04983 0.04954 -0.61071 D9 -2.89006 -0.00017 0.00000 0.00194 0.00179 -2.88827 D10 1.33974 -0.00010 0.00000 0.05370 0.05324 1.39298 D11 -2.98245 -0.00276 0.00000 -0.14006 -0.13904 -3.12150 D12 0.03541 0.00365 0.00000 -0.06317 -0.06259 -0.02718 D13 -0.90665 0.00070 0.00000 0.02719 0.02704 -0.87961 D14 0.04868 -0.00150 0.00000 -0.07588 -0.07521 -0.02654 D15 3.06654 0.00490 0.00000 0.00100 0.00124 3.06778 D16 2.12448 0.00195 0.00000 0.09136 0.09087 2.21534 D17 0.66629 -0.00193 0.00000 0.04388 0.04472 0.71101 D18 -1.42728 -0.00142 0.00000 0.03203 0.03266 -1.39462 D19 2.78262 -0.00163 0.00000 0.05113 0.05246 2.83508 D20 2.82523 -0.00088 0.00000 0.06499 0.06697 2.89220 D21 0.73166 -0.00037 0.00000 0.05314 0.05491 0.78657 D22 -1.34162 -0.00058 0.00000 0.07224 0.07471 -1.26691 D23 -1.63864 0.00082 0.00000 0.00276 0.00121 -1.63743 D24 2.55098 0.00133 0.00000 -0.00910 -0.01085 2.54013 D25 0.47769 0.00112 0.00000 0.01000 0.00895 0.48665 D26 2.85331 0.00088 0.00000 0.09074 0.09093 2.94424 D27 0.85637 0.00024 0.00000 0.08573 0.08594 0.94231 D28 -1.30541 0.00071 0.00000 0.07383 0.07376 -1.23165 D29 -1.29929 0.00051 0.00000 0.11034 0.11016 -1.18913 D30 2.98696 -0.00014 0.00000 0.10532 0.10517 3.09213 D31 0.82517 0.00033 0.00000 0.09343 0.09299 0.91816 D32 0.70002 0.00143 0.00000 0.11697 0.11718 0.81720 D33 -1.29692 0.00079 0.00000 0.11196 0.11219 -1.18473 D34 2.82449 0.00125 0.00000 0.10006 0.10001 2.92449 D35 0.33300 -0.00077 0.00000 -0.08064 -0.07961 0.25339 D36 1.67612 0.00159 0.00000 -0.08919 -0.08880 1.58731 D37 -1.20779 -0.00420 0.00000 -0.18351 -0.18277 -1.39055 D38 2.31195 0.00023 0.00000 -0.12138 -0.12127 2.19068 D39 -2.62813 0.00258 0.00000 -0.12993 -0.13046 -2.75859 D40 0.77116 -0.00321 0.00000 -0.22425 -0.22443 0.54673 D41 -1.75396 0.00037 0.00000 -0.05267 -0.05169 -1.80564 D42 -0.41085 0.00272 0.00000 -0.06122 -0.06088 -0.47172 D43 2.98844 -0.00307 0.00000 -0.15553 -0.15484 2.83359 Item Value Threshold Converged? Maximum Force 0.011753 0.000450 NO RMS Force 0.002624 0.000300 NO Maximum Displacement 0.270134 0.001800 NO RMS Displacement 0.073112 0.001200 NO Predicted change in Energy=-3.299455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616697 -1.116059 -0.219298 2 1 0 0.737569 -1.957546 -0.912905 3 6 0 1.574232 -0.091563 -0.251674 4 1 0 2.359863 -0.173233 -1.022083 5 6 0 1.557870 0.978953 0.547584 6 6 0 -0.556498 -1.020878 0.521549 7 1 0 -0.475002 -0.474247 1.489282 8 1 0 -1.091982 -1.986443 0.658822 9 1 0 2.321016 1.761991 0.469256 10 1 0 0.781785 1.179346 1.293921 11 6 0 -1.671467 -0.088850 -0.325463 12 1 0 -2.584020 -0.296809 0.286431 13 1 0 -1.740752 -0.576577 -1.324547 14 6 0 -1.271143 1.238387 -0.336472 15 1 0 -0.644680 1.652834 -1.131429 16 1 0 -1.436912 1.892562 0.523864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097179 0.000000 3 C 1.402681 2.149215 0.000000 4 H 2.138227 2.414029 1.103366 0.000000 5 C 2.421361 3.380673 1.336071 2.105844 0.000000 6 C 1.390791 2.147001 2.449798 3.406826 2.910421 7 H 2.126728 3.072622 2.716014 3.799214 2.670422 8 H 2.109087 2.412140 3.395331 4.245988 3.978400 9 H 3.414964 4.272310 2.124403 2.443500 1.096210 10 H 2.754264 3.835640 2.152219 3.111861 1.095210 11 C 2.510403 3.104926 3.246539 4.091947 3.511557 12 H 3.342382 3.902487 4.197945 5.115609 4.341776 13 H 2.658981 2.866810 3.517871 4.131491 4.099446 14 C 3.020113 3.818532 3.141992 3.955621 2.975261 15 H 3.176448 3.872107 2.956427 3.517635 2.850339 16 H 3.717714 4.649302 3.688523 4.590530 3.131129 6 7 8 9 10 6 C 0.000000 7 H 1.114430 0.000000 8 H 1.112611 1.832230 0.000000 9 H 4.003396 3.722758 5.072992 0.000000 10 H 2.688596 2.086157 3.733173 1.840864 0.000000 11 C 1.682040 2.207568 2.214831 4.471813 3.201433 12 H 2.165733 2.434397 2.284669 5.322730 3.810868 13 H 2.237841 3.087106 2.518407 5.018426 4.037677 14 C 2.520157 2.626848 3.379680 3.718463 2.622248 15 H 3.144653 3.379554 4.080369 3.371864 2.853299 16 H 3.043562 2.731133 3.896649 3.760593 2.454442 11 12 13 14 15 11 C 0.000000 12 H 1.118219 0.000000 13 H 1.113933 1.839734 0.000000 14 C 1.386340 2.113878 2.119179 0.000000 15 H 2.176542 3.093941 2.491775 1.093700 0.000000 16 H 2.168494 2.483058 3.099289 1.093436 1.850701 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 0.525777 -1.173213 -0.220432 2 1 0 0.536982 -2.042678 -0.889541 3 6 0 1.546802 -0.221366 -0.358302 4 1 0 2.266209 -0.383314 -1.179061 5 6 0 1.663149 0.872287 0.400296 6 6 0 -0.580457 -0.971008 0.597895 7 1 0 -0.390554 -0.401313 1.536691 8 1 0 -1.169809 -1.890979 0.808184 9 1 0 2.470728 1.595868 0.239285 10 1 0 0.959671 1.151152 1.192025 11 6 0 -1.687594 0.011164 -0.201384 12 1 0 -2.564918 -0.111558 0.481006 13 1 0 -1.863584 -0.501671 -1.174459 14 6 0 -1.198466 1.305355 -0.289477 15 1 0 -0.604961 1.648615 -1.141593 16 1 0 -1.255030 1.996560 0.555887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2285599 3.0314862 2.2569965 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 141.2281789265 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=883512. SCF Done: E(RAM1) = 0.135256047481 A.U. after 13 cycles Convg = 0.8338D-08 -V/T = 1.0063 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 0.001272952 -0.008907239 -0.010058696 2 1 0.000938069 -0.002303069 -0.001786935 3 6 0.009810375 -0.008155412 -0.010483917 4 1 0.003426857 -0.002324264 0.000165004 5 6 -0.005834005 0.024417328 0.006214319 6 6 -0.000284143 -0.010466414 0.014962787 7 1 -0.001817764 0.000631671 0.001562112 8 1 -0.002862455 -0.001542721 -0.000268566 9 1 0.000848594 0.001508037 -0.000267486 10 1 0.000511260 -0.002352314 0.003388493 11 6 -0.015649926 0.006645432 -0.006782932 12 1 -0.000776428 -0.000443569 -0.000047293 13 1 0.001204101 -0.001892608 0.000160217 14 6 0.014097037 0.003583625 0.005356914 15 1 -0.001901397 0.000254218 -0.001980042 16 1 -0.002983127 0.001347300 -0.000133979 ------------------------------------------------------------------- Cartesian Forces: Max 0.024417328 RMS 0.006646433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024132363 RMS 0.004202126 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00770 -0.00106 0.01499 0.01920 0.02101 Eigenvalues --- 0.02227 0.02607 0.03287 0.03677 0.04622 Eigenvalues --- 0.04883 0.05125 0.05626 0.06414 0.07297 Eigenvalues --- 0.07809 0.08207 0.08411 0.08612 0.09532 Eigenvalues --- 0.10757 0.11901 0.15829 0.15990 0.18095 Eigenvalues --- 0.18944 0.20545 0.28851 0.31127 0.31236 Eigenvalues --- 0.31416 0.33355 0.33392 0.33758 0.33861 Eigenvalues --- 0.34075 0.34129 0.34173 0.34753 0.37901 Eigenvalues --- 0.44640 0.54818 Eigenvectors required to have negative eigenvalues: R8 D12 A11 D39 D24 1 0.72658 -0.21370 0.18974 -0.18665 -0.16986 D23 R11 D25 D15 D8 1 -0.16534 0.15990 -0.15072 -0.15052 0.15002 RFO step: Lambda0=1.637684867D-03 Lambda=-8.61268722D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.07358749 RMS(Int)= 0.00455624 Iteration 2 RMS(Cart)= 0.00390919 RMS(Int)= 0.00135131 Iteration 3 RMS(Cart)= 0.00001932 RMS(Int)= 0.00135114 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00135114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07337 0.00300 0.00000 0.00966 0.00966 2.08303 R2 2.65068 0.01530 0.00000 0.04172 0.04131 2.69199 R3 2.62821 0.01633 0.00000 0.01799 0.01724 2.64545 R4 2.08506 0.00250 0.00000 0.00826 0.00826 2.09332 R5 2.52481 0.02413 0.00000 0.05652 0.05679 2.58160 R6 2.07154 0.00169 0.00000 0.00626 0.00626 2.07780 R7 2.06965 0.00152 0.00000 0.00590 0.00590 2.07555 R8 5.62243 -0.00141 0.00000 0.13822 0.13876 5.76119 R9 2.10597 0.00153 0.00000 -0.00292 -0.00292 2.10304 R10 2.10253 0.00268 0.00000 0.00309 0.00309 2.10562 R11 3.17860 0.01291 0.00000 0.12330 0.12296 3.30156 R12 2.11313 0.00069 0.00000 -0.00452 -0.00452 2.10861 R13 2.10503 0.00061 0.00000 -0.00645 -0.00645 2.09858 R14 2.61980 0.00855 0.00000 -0.00389 -0.00372 2.61608 R15 2.06679 0.00045 0.00000 0.00193 0.00193 2.06873 R16 2.06630 0.00115 0.00000 0.00488 0.00488 2.07118 A1 2.06051 0.00020 0.00000 -0.01225 -0.01371 2.04680 A2 2.07392 0.00219 0.00000 0.00778 0.00641 2.08033 A3 2.13904 -0.00245 0.00000 0.01781 0.01600 2.15504 A4 2.03546 -0.00070 0.00000 -0.01587 -0.01670 2.01875 A5 2.16886 0.00014 0.00000 0.01024 0.01103 2.17989 A6 2.07799 0.00051 0.00000 0.00739 0.00655 2.08454 A7 2.11890 -0.00003 0.00000 0.00502 0.00147 2.12037 A8 2.16874 0.00005 0.00000 -0.00916 -0.01089 2.15784 A9 1.47441 0.00106 0.00000 -0.02194 -0.02279 1.45162 A10 1.99469 0.00006 0.00000 0.00580 0.01029 2.00497 A11 2.18760 -0.00034 0.00000 0.12409 0.12324 2.31083 A12 1.06185 0.00062 0.00000 -0.05528 -0.05317 1.00868 A13 2.02022 0.00190 0.00000 0.03696 0.03647 2.05668 A14 1.99579 0.00142 0.00000 0.02084 0.01971 2.01550 A15 1.90587 -0.00295 0.00000 0.00327 0.00233 1.90820 A16 1.93236 -0.00063 0.00000 0.03068 0.02705 1.95941 A17 1.78642 -0.00216 0.00000 -0.05416 -0.05435 1.73207 A18 1.79669 0.00184 0.00000 -0.06023 -0.05911 1.73758 A19 1.73387 0.00031 0.00000 -0.04359 -0.04267 1.69120 A20 1.82375 -0.00138 0.00000 -0.06247 -0.06079 1.76296 A21 1.92098 -0.00023 0.00000 -0.01293 -0.01460 1.90638 A22 1.93756 -0.00024 0.00000 0.02489 0.02100 1.95857 A23 2.00209 0.00031 0.00000 0.02607 0.02455 2.02664 A24 2.01530 0.00094 0.00000 0.04326 0.04201 2.05731 A25 1.76067 0.00647 0.00000 0.03898 0.03752 1.79818 A26 1.27069 -0.00204 0.00000 -0.03547 -0.03499 1.23570 A27 1.53332 -0.00108 0.00000 0.06885 0.06909 1.60241 A28 2.13407 0.00071 0.00000 0.00647 0.00675 2.14082 A29 2.12086 -0.00016 0.00000 0.00210 -0.00157 2.11929 A30 2.01754 0.00001 0.00000 0.00315 0.00330 2.02083 D1 0.06168 -0.00229 0.00000 -0.02832 -0.02867 0.03300 D2 -3.12551 -0.00331 0.00000 0.01735 0.01596 -3.10955 D3 -2.92872 -0.00196 0.00000 -0.13204 -0.13109 -3.05981 D4 0.16728 -0.00298 0.00000 -0.08636 -0.08646 0.08082 D5 2.68319 -0.00001 0.00000 -0.01166 -0.01110 2.67209 D6 0.40563 -0.00244 0.00000 -0.11613 -0.11731 0.28832 D7 -1.59631 -0.00364 0.00000 -0.05551 -0.05665 -1.65296 D8 -0.61071 -0.00051 0.00000 0.09117 0.09154 -0.51916 D9 -2.88827 -0.00295 0.00000 -0.01330 -0.01467 -2.90294 D10 1.39298 -0.00414 0.00000 0.04732 0.04599 1.43897 D11 -3.12150 0.00082 0.00000 -0.09801 -0.09677 3.06492 D12 -0.02718 0.00302 0.00000 -0.05248 -0.05143 -0.07861 D13 -0.87961 0.00114 0.00000 0.04053 0.04036 -0.83925 D14 -0.02654 -0.00025 0.00000 -0.05186 -0.05114 -0.07767 D15 3.06778 0.00195 0.00000 -0.00633 -0.00579 3.06199 D16 2.21534 0.00007 0.00000 0.08668 0.08600 2.30134 D17 0.71101 -0.00092 0.00000 0.05578 0.05625 0.76726 D18 -1.39462 0.00000 0.00000 0.06000 0.06059 -1.33403 D19 2.83508 -0.00082 0.00000 0.07479 0.07670 2.91178 D20 2.89220 -0.00024 0.00000 0.09163 0.09316 2.98536 D21 0.78657 0.00069 0.00000 0.09585 0.09750 0.88407 D22 -1.26691 -0.00013 0.00000 0.11064 0.11360 -1.15331 D23 -1.63743 0.00037 0.00000 0.01086 0.00861 -1.62882 D24 2.54013 0.00129 0.00000 0.01509 0.01295 2.55308 D25 0.48665 0.00047 0.00000 0.02988 0.02906 0.51570 D26 2.94424 0.00037 0.00000 0.09375 0.09431 3.03854 D27 0.94231 0.00093 0.00000 0.10142 0.10127 1.04358 D28 -1.23165 0.00079 0.00000 0.09540 0.09511 -1.13654 D29 -1.18913 -0.00006 0.00000 0.10817 0.10784 -1.08129 D30 3.09213 0.00050 0.00000 0.11584 0.11480 -3.07626 D31 0.91816 0.00036 0.00000 0.10983 0.10865 1.02681 D32 0.81720 -0.00087 0.00000 0.10117 0.10209 0.91929 D33 -1.18473 -0.00031 0.00000 0.10884 0.10905 -1.07567 D34 2.92449 -0.00045 0.00000 0.10283 0.10290 3.02739 D35 0.25339 0.00004 0.00000 -0.09031 -0.08999 0.16340 D36 1.58731 0.00156 0.00000 -0.10848 -0.10850 1.47881 D37 -1.39055 -0.00271 0.00000 -0.19773 -0.19722 -1.58777 D38 2.19068 0.00045 0.00000 -0.13768 -0.13848 2.05220 D39 -2.75859 0.00197 0.00000 -0.15585 -0.15699 -2.91558 D40 0.54673 -0.00229 0.00000 -0.24510 -0.24571 0.30102 D41 -1.80564 0.00136 0.00000 -0.02891 -0.02781 -1.83346 D42 -0.47172 0.00289 0.00000 -0.04708 -0.04633 -0.51805 D43 2.83359 -0.00138 0.00000 -0.13633 -0.13504 2.69855 Item Value Threshold Converged? Maximum Force 0.024132 0.000450 NO RMS Force 0.004202 0.000300 NO Maximum Displacement 0.240395 0.001800 NO RMS Displacement 0.073922 0.001200 NO Predicted change in Energy=-5.045418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621066 -1.096322 -0.270371 2 1 0 0.770936 -1.936429 -0.968082 3 6 0 1.612383 -0.073359 -0.257877 4 1 0 2.440315 -0.198684 -0.983070 5 6 0 1.601297 1.015734 0.566774 6 6 0 -0.541789 -1.054214 0.507928 7 1 0 -0.496459 -0.516754 1.481370 8 1 0 -1.104760 -2.013011 0.580846 9 1 0 2.432479 1.735418 0.578883 10 1 0 0.780374 1.246312 1.259054 11 6 0 -1.742162 -0.073656 -0.298297 12 1 0 -2.577983 -0.272687 0.413643 13 1 0 -1.862653 -0.628153 -1.252904 14 6 0 -1.294255 1.234710 -0.361839 15 1 0 -0.633100 1.594861 -1.156562 16 1 0 -1.529112 1.958102 0.427341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102290 0.000000 3 C 1.424542 2.164129 0.000000 4 H 2.150200 2.409732 1.107737 0.000000 5 C 2.474357 3.429366 1.366125 2.140275 0.000000 6 C 1.399912 2.163367 2.487768 3.442085 2.980095 7 H 2.157164 3.101867 2.769258 3.846982 2.754193 8 H 2.131517 2.433779 3.442176 4.278455 4.061556 9 H 3.467160 4.316976 2.155086 2.486062 1.099525 10 H 2.802223 3.884593 2.175972 3.141741 1.098332 11 C 2.575164 3.199093 3.354789 4.240007 3.621304 12 H 3.373449 3.986535 4.248510 5.209567 4.376055 13 H 2.711717 2.954404 3.657014 4.332757 4.244119 14 C 3.018365 3.832580 3.189107 4.048155 3.048688 15 H 3.098505 3.804846 2.938161 3.562693 2.880592 16 H 3.799943 4.733370 3.803334 4.732582 3.272149 6 7 8 9 10 6 C 0.000000 7 H 1.112882 0.000000 8 H 1.114247 1.849259 0.000000 9 H 4.078400 3.803345 5.153910 0.000000 10 H 2.757667 2.188179 3.825818 1.852379 0.000000 11 C 1.747109 2.217054 2.222672 4.633554 3.245127 12 H 2.183062 2.352095 2.286278 5.400418 3.781619 13 H 2.242039 3.058619 2.419684 5.233552 4.099895 14 C 2.561615 2.664868 3.387072 3.876108 2.632777 15 H 3.129930 3.381756 4.032095 3.525522 2.820389 16 H 3.171017 2.881364 3.996671 3.970738 2.555800 11 12 13 14 15 11 C 0.000000 12 H 1.115826 0.000000 13 H 1.110521 1.848088 0.000000 14 C 1.384370 2.126399 2.141805 0.000000 15 H 2.179584 3.120232 2.542218 1.094724 0.000000 16 H 2.167944 2.465104 3.102126 1.096019 1.855675 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 0.518219 -1.168758 -0.249318 2 1 0 0.551847 -2.049083 -0.911844 3 6 0 1.583405 -0.229108 -0.357737 4 1 0 2.344149 -0.453340 -1.131087 5 6 0 1.716157 0.893789 0.408928 6 6 0 -0.578078 -0.998104 0.604358 7 1 0 -0.420720 -0.422237 1.543572 8 1 0 -1.206169 -1.904333 0.764970 9 1 0 2.598797 1.544282 0.326708 10 1 0 0.968061 1.220765 1.143619 11 6 0 -1.755246 0.037844 -0.166017 12 1 0 -2.549702 -0.060868 0.611263 13 1 0 -1.987275 -0.548100 -1.080397 14 6 0 -1.214052 1.301808 -0.327208 15 1 0 -0.586949 1.571193 -1.183125 16 1 0 -1.334474 2.076898 0.438293 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1537209 2.8837087 2.1642726 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 139.9699279022 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=883512. SCF Done: E(RAM1) = 0.133761215356 A.U. after 13 cycles Convg = 0.4990D-08 -V/T = 1.0063 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 -0.004061988 0.004661206 0.007537669 2 1 -0.001456232 0.002441622 -0.000469175 3 6 -0.002100465 0.012552440 0.014651112 4 1 -0.000517475 0.000146226 0.003335825 5 6 -0.003442102 -0.015681861 -0.016388784 6 6 0.021889159 -0.012279717 0.001698885 7 1 0.000884642 -0.000323007 -0.000910744 8 1 0.000869446 0.000535372 0.000331000 9 1 -0.002770275 -0.000619723 -0.002688274 10 1 0.001695775 -0.003446767 0.000021982 11 6 -0.011907192 0.018714054 -0.006801419 12 1 -0.001904472 0.001260853 -0.002164601 13 1 0.002320274 -0.000466656 -0.000252782 14 6 0.001363883 -0.005733248 0.003002008 15 1 -0.001830777 -0.000849137 -0.001018225 16 1 0.000967800 -0.000911657 0.000115523 ------------------------------------------------------------------- Cartesian Forces: Max 0.021889159 RMS 0.006904006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024906474 RMS 0.003962421 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01508 0.00183 0.01449 0.01941 0.02067 Eigenvalues --- 0.02179 0.02631 0.03205 0.03298 0.04300 Eigenvalues --- 0.04872 0.04967 0.05352 0.06364 0.07306 Eigenvalues --- 0.07993 0.08185 0.08501 0.08715 0.09606 Eigenvalues --- 0.11161 0.11939 0.15990 0.16015 0.18067 Eigenvalues --- 0.19296 0.20550 0.29003 0.31127 0.31236 Eigenvalues --- 0.31416 0.33358 0.33391 0.33761 0.33864 Eigenvalues --- 0.34075 0.34133 0.34173 0.34858 0.38945 Eigenvalues --- 0.45646 0.55289 Eigenvectors required to have negative eigenvalues: R8 D39 R11 A11 D36 1 0.64101 -0.24008 0.23056 0.18437 -0.17594 D12 D8 D40 D10 D3 1 -0.17527 0.17361 -0.16553 0.13454 -0.12869 RFO step: Lambda0=9.233512364D-04 Lambda=-5.21966944D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.04622202 RMS(Int)= 0.00738362 Iteration 2 RMS(Cart)= 0.01029790 RMS(Int)= 0.00068715 Iteration 3 RMS(Cart)= 0.00002091 RMS(Int)= 0.00068703 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08303 -0.00176 0.00000 -0.00486 -0.00486 2.07817 R2 2.69199 -0.00660 0.00000 -0.02957 -0.02938 2.66261 R3 2.64545 -0.01219 0.00000 -0.00754 -0.00701 2.63844 R4 2.09332 -0.00259 0.00000 -0.00729 -0.00729 2.08603 R5 2.58160 -0.02491 0.00000 -0.03665 -0.03697 2.54463 R6 2.07780 -0.00253 0.00000 -0.00760 -0.00760 2.07020 R7 2.07555 -0.00198 0.00000 -0.00518 -0.00518 2.07037 R8 5.76119 -0.00309 0.00000 -0.27126 -0.27144 5.48975 R9 2.10304 -0.00092 0.00000 -0.00474 -0.00474 2.09831 R10 2.10562 -0.00088 0.00000 -0.00560 -0.00560 2.10002 R11 3.30156 0.01917 0.00000 0.02633 0.02638 3.32794 R12 2.10861 -0.00018 0.00000 -0.00419 -0.00419 2.10442 R13 2.09858 0.00020 0.00000 -0.00157 -0.00157 2.09702 R14 2.61608 -0.00971 0.00000 0.00047 0.00036 2.61644 R15 2.06873 -0.00065 0.00000 -0.00189 -0.00189 2.06684 R16 2.07118 -0.00073 0.00000 -0.00192 -0.00192 2.06926 A1 2.04680 -0.00009 0.00000 0.00776 0.00726 2.05406 A2 2.08033 -0.00031 0.00000 -0.00328 -0.00375 2.07658 A3 2.15504 0.00038 0.00000 -0.00592 -0.00549 2.14955 A4 2.01875 0.00070 0.00000 0.02108 0.02111 2.03986 A5 2.17989 0.00069 0.00000 -0.01486 -0.01526 2.16463 A6 2.08454 -0.00138 0.00000 -0.00624 -0.00620 2.07834 A7 2.12037 -0.00100 0.00000 -0.00381 -0.00361 2.11675 A8 2.15784 0.00061 0.00000 0.00327 -0.00022 2.15763 A9 1.45162 0.00371 0.00000 0.03916 0.03984 1.49145 A10 2.00497 0.00039 0.00000 0.00061 0.00292 2.00789 A11 2.31083 -0.00345 0.00000 -0.06745 -0.06818 2.24266 A12 1.00868 -0.00070 0.00000 0.04511 0.04708 1.05576 A13 2.05668 -0.00115 0.00000 -0.00037 -0.00011 2.05657 A14 2.01550 0.00033 0.00000 0.00493 0.00480 2.02030 A15 1.90820 0.00033 0.00000 -0.01181 -0.01222 1.89599 A16 1.95941 0.00017 0.00000 -0.00123 -0.00127 1.95814 A17 1.73207 0.00036 0.00000 -0.00223 -0.00229 1.72978 A18 1.73758 0.00026 0.00000 0.01018 0.01051 1.74808 A19 1.69120 0.00214 0.00000 0.02002 0.02069 1.71189 A20 1.76296 0.00049 0.00000 -0.01641 -0.01650 1.74646 A21 1.90638 -0.00246 0.00000 0.00174 0.00088 1.90726 A22 1.95857 -0.00011 0.00000 0.00312 0.00312 1.96169 A23 2.02664 0.00025 0.00000 -0.00122 -0.00143 2.02521 A24 2.05731 -0.00009 0.00000 -0.00468 -0.00435 2.05296 A25 1.79818 -0.00108 0.00000 0.02086 0.02020 1.81838 A26 1.23570 0.00032 0.00000 0.03536 0.03641 1.27211 A27 1.60241 0.00082 0.00000 0.00411 0.00410 1.60651 A28 2.14082 -0.00096 0.00000 -0.01061 -0.01197 2.12885 A29 2.11929 0.00038 0.00000 -0.00155 -0.00180 2.11749 A30 2.02083 0.00059 0.00000 0.01645 0.01601 2.03684 D1 0.03300 -0.00157 0.00000 -0.03790 -0.03791 -0.00491 D2 -3.10955 -0.00165 0.00000 -0.06506 -0.06544 3.10820 D3 -3.05981 -0.00116 0.00000 -0.00300 -0.00274 -3.06255 D4 0.08082 -0.00124 0.00000 -0.03016 -0.03027 0.05055 D5 2.67209 0.00008 0.00000 0.00714 0.00708 2.67918 D6 0.28832 0.00081 0.00000 0.00341 0.00324 0.29156 D7 -1.65296 0.00009 0.00000 -0.00435 -0.00454 -1.65750 D8 -0.51916 -0.00033 0.00000 -0.02811 -0.02823 -0.54739 D9 -2.90294 0.00040 0.00000 -0.03184 -0.03207 -2.93501 D10 1.43897 -0.00032 0.00000 -0.03960 -0.03985 1.39912 D11 3.06492 0.00089 0.00000 0.04734 0.04731 3.11223 D12 -0.07861 0.00136 0.00000 0.09704 0.09748 0.01887 D13 -0.83925 -0.00110 0.00000 -0.00979 -0.00998 -0.84924 D14 -0.07767 0.00081 0.00000 0.01925 0.01923 -0.05844 D15 3.06199 0.00128 0.00000 0.06895 0.06940 3.13139 D16 2.30134 -0.00119 0.00000 -0.03788 -0.03807 2.26328 D17 0.76726 -0.00144 0.00000 0.03811 0.03903 0.80629 D18 -1.33403 -0.00072 0.00000 0.05269 0.05322 -1.28080 D19 2.91178 -0.00100 0.00000 0.04161 0.04240 2.95419 D20 2.98536 -0.00085 0.00000 0.03740 0.03809 3.02345 D21 0.88407 -0.00014 0.00000 0.05198 0.05228 0.93635 D22 -1.15331 -0.00041 0.00000 0.04090 0.04146 -1.11185 D23 -1.62882 0.00099 0.00000 0.11351 0.11208 -1.51674 D24 2.55308 0.00170 0.00000 0.12809 0.12627 2.67935 D25 0.51570 0.00142 0.00000 0.11701 0.11545 0.63115 D26 3.03854 0.00084 0.00000 0.05353 0.05320 3.09174 D27 1.04358 0.00027 0.00000 0.04853 0.04825 1.09183 D28 -1.13654 0.00128 0.00000 0.06235 0.06199 -1.07456 D29 -1.08129 -0.00015 0.00000 0.04681 0.04669 -1.03461 D30 -3.07626 -0.00072 0.00000 0.04182 0.04174 -3.03451 D31 1.02681 0.00029 0.00000 0.05563 0.05547 1.08228 D32 0.91929 0.00020 0.00000 0.04756 0.04746 0.96675 D33 -1.07567 -0.00038 0.00000 0.04256 0.04251 -1.03316 D34 3.02739 0.00064 0.00000 0.05637 0.05624 3.08364 D35 0.16340 0.00048 0.00000 -0.04447 -0.04516 0.11824 D36 1.47881 0.00015 0.00000 0.00940 0.00886 1.48767 D37 -1.58777 0.00006 0.00000 -0.06278 -0.06302 -1.65079 D38 2.05220 0.00170 0.00000 -0.01933 -0.01979 2.03241 D39 -2.91558 0.00137 0.00000 0.03454 0.03423 -2.88135 D40 0.30102 0.00129 0.00000 -0.03765 -0.03765 0.26338 D41 -1.83346 0.00172 0.00000 -0.02164 -0.02192 -1.85538 D42 -0.51805 0.00138 0.00000 0.03223 0.03210 -0.48595 D43 2.69855 0.00130 0.00000 -0.03996 -0.03978 2.65877 Item Value Threshold Converged? Maximum Force 0.024906 0.000450 NO RMS Force 0.003962 0.000300 NO Maximum Displacement 0.228255 0.001800 NO RMS Displacement 0.052887 0.001200 NO Predicted change in Energy=-2.545105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.629270 -1.102517 -0.267522 2 1 0 0.768705 -1.920428 -0.989300 3 6 0 1.589731 -0.071717 -0.252513 4 1 0 2.425682 -0.158104 -0.968249 5 6 0 1.524753 1.007032 0.550791 6 6 0 -0.526994 -1.080436 0.514752 7 1 0 -0.477162 -0.569387 1.499271 8 1 0 -1.094004 -2.034838 0.565437 9 1 0 2.311692 1.769143 0.544522 10 1 0 0.724442 1.172760 1.280421 11 6 0 -1.719822 -0.051984 -0.273168 12 1 0 -2.556175 -0.202457 0.446555 13 1 0 -1.868169 -0.615479 -1.217565 14 6 0 -1.222285 1.236764 -0.365893 15 1 0 -0.579597 1.551356 -1.193067 16 1 0 -1.453488 1.992160 0.392364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099720 0.000000 3 C 1.408992 2.152829 0.000000 4 H 2.147098 2.419050 1.103881 0.000000 5 C 2.433459 3.393157 1.346559 2.115820 0.000000 6 C 1.396204 2.155596 2.467131 3.430493 2.927198 7 H 2.151738 3.093620 2.754718 3.832011 2.718892 8 H 2.129018 2.428988 3.424226 4.273466 4.013861 9 H 3.425841 4.283265 2.131961 2.452702 1.095502 10 H 2.753556 3.836849 2.155768 3.118001 1.095593 11 C 2.573302 3.193226 3.309676 4.204712 3.511081 12 H 3.386307 4.008483 4.206463 5.179048 4.257664 13 H 2.716061 2.950949 3.630988 4.325332 4.155904 14 C 2.984991 3.784249 3.103613 3.951728 2.905048 15 H 3.059581 3.729977 2.867925 3.464751 2.786686 16 H 3.788187 4.706961 3.733180 4.639273 3.140938 6 7 8 9 10 6 C 0.000000 7 H 1.110375 0.000000 8 H 1.111284 1.843933 0.000000 9 H 4.022329 3.762708 5.105828 0.000000 10 H 2.688724 2.127633 3.755880 1.848400 0.000000 11 C 1.761071 2.225634 2.242011 4.498692 3.144529 12 H 2.212030 2.359056 2.347275 5.252898 3.653629 13 H 2.239611 3.052576 2.406867 5.124705 4.019871 14 C 2.574565 2.701153 3.404000 3.687991 2.550333 15 H 3.137793 3.428808 4.027126 3.380266 2.821701 16 H 3.211576 2.956346 4.046715 3.774847 2.490671 11 12 13 14 15 11 C 0.000000 12 H 1.113611 0.000000 13 H 1.109693 1.847494 0.000000 14 C 1.384563 2.123839 2.138531 0.000000 15 H 2.171872 3.109836 2.521148 1.093724 0.000000 16 H 2.166193 2.456665 3.092509 1.095003 1.863218 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 0.530185 -1.167844 -0.263129 2 1 0 0.562314 -2.015001 -0.963613 3 6 0 1.563214 -0.212972 -0.342676 4 1 0 2.342994 -0.383757 -1.105125 5 6 0 1.629683 0.890915 0.425591 6 6 0 -0.568873 -1.034855 0.587619 7 1 0 -0.418525 -0.500129 1.549075 8 1 0 -1.200487 -1.941517 0.705853 9 1 0 2.468796 1.590540 0.344728 10 1 0 0.892127 1.138482 1.196984 11 6 0 -1.730348 0.057426 -0.160223 12 1 0 -2.527785 -0.007711 0.614362 13 1 0 -1.980050 -0.520899 -1.073791 14 6 0 -1.145845 1.301354 -0.327595 15 1 0 -0.535885 1.541590 -1.203076 16 1 0 -1.271592 2.094254 0.417072 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1210537 3.0280338 2.2382916 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 140.7618972602 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=883512. SCF Done: E(RAM1) = 0.131029777770 A.U. after 13 cycles Convg = 0.4959D-08 -V/T = 1.0061 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 -0.009427539 -0.007632526 0.002808494 2 1 -0.000575351 -0.000042965 -0.001254929 3 6 0.005243286 0.001750711 -0.000899236 4 1 0.001209930 -0.001432598 -0.000110055 5 6 -0.003223226 0.005776748 0.001585534 6 6 0.014598407 -0.011048043 0.003080608 7 1 0.000187728 0.000513074 0.000472403 8 1 -0.000512397 -0.000310935 0.000099024 9 1 -0.000794726 0.002727683 -0.001825499 10 1 -0.000088275 -0.000822476 0.001344814 11 6 -0.009238550 0.016753374 -0.005985640 12 1 -0.001157048 -0.000081096 -0.000888374 13 1 0.001859748 -0.001072651 -0.000620576 14 6 0.000166187 -0.004976703 0.001940168 15 1 -0.000518839 0.000339569 -0.000380928 16 1 0.002270666 -0.000441166 0.000634191 ------------------------------------------------------------------- Cartesian Forces: Max 0.016753374 RMS 0.004657818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015256211 RMS 0.002384718 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01919 0.00199 0.01509 0.01936 0.02080 Eigenvalues --- 0.02184 0.02707 0.03333 0.03504 0.04296 Eigenvalues --- 0.04884 0.05062 0.05330 0.06399 0.07308 Eigenvalues --- 0.07942 0.08226 0.08518 0.08701 0.09669 Eigenvalues --- 0.10675 0.11710 0.15956 0.16021 0.18381 Eigenvalues --- 0.19426 0.20639 0.28799 0.31127 0.31236 Eigenvalues --- 0.31415 0.33259 0.33367 0.33761 0.33866 Eigenvalues --- 0.34075 0.34142 0.34172 0.34786 0.38730 Eigenvalues --- 0.45958 0.55591 Eigenvectors required to have negative eigenvalues: R8 D39 A11 D12 D8 1 0.70618 -0.21037 0.20483 -0.19458 0.16675 R11 D36 D10 D11 D40 1 0.16441 -0.15222 0.14988 -0.14333 -0.13273 RFO step: Lambda0=3.382559900D-04 Lambda=-4.32586579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06523388 RMS(Int)= 0.00283836 Iteration 2 RMS(Cart)= 0.00299096 RMS(Int)= 0.00098654 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00098653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07817 0.00078 0.00000 0.00223 0.00223 2.08040 R2 2.66261 0.00899 0.00000 0.02689 0.02674 2.68935 R3 2.63844 -0.00506 0.00000 -0.05575 -0.05599 2.58245 R4 2.08603 0.00110 0.00000 0.00247 0.00247 2.08850 R5 2.54463 0.00659 0.00000 0.00079 0.00088 2.54550 R6 2.07020 0.00134 0.00000 0.00420 0.00420 2.07439 R7 2.07037 0.00084 0.00000 0.00321 0.00321 2.07358 R8 5.48975 -0.00273 0.00000 -0.09325 -0.09275 5.39699 R9 2.09831 0.00066 0.00000 -0.00919 -0.00919 2.08912 R10 2.10002 0.00053 0.00000 -0.00886 -0.00886 2.09116 R11 3.32794 0.01526 0.00000 0.18040 0.17989 3.50783 R12 2.10442 0.00031 0.00000 -0.01109 -0.01109 2.09333 R13 2.09702 0.00082 0.00000 -0.00718 -0.00718 2.08984 R14 2.61644 -0.00471 0.00000 -0.05299 -0.05302 2.56342 R15 2.06684 0.00008 0.00000 0.00092 0.00092 2.06776 R16 2.06926 -0.00034 0.00000 -0.00119 -0.00119 2.06806 A1 2.05406 0.00062 0.00000 -0.00603 -0.00630 2.04776 A2 2.07658 0.00067 0.00000 -0.00282 -0.00300 2.07358 A3 2.14955 -0.00137 0.00000 0.00853 0.00892 2.15847 A4 2.03986 -0.00093 0.00000 -0.00724 -0.00760 2.03227 A5 2.16463 0.00014 0.00000 -0.00017 0.00049 2.16512 A6 2.07834 0.00076 0.00000 0.00726 0.00692 2.08527 A7 2.11675 0.00087 0.00000 0.00992 0.00949 2.12625 A8 2.15763 -0.00036 0.00000 -0.01918 -0.01900 2.13862 A9 1.49145 0.00049 0.00000 0.00809 0.00811 1.49956 A10 2.00789 -0.00048 0.00000 0.00849 0.00859 2.01648 A11 2.24266 -0.00237 0.00000 -0.00033 0.00012 2.24278 A12 1.05576 0.00044 0.00000 -0.00780 -0.00803 1.04773 A13 2.05657 0.00068 0.00000 0.03257 0.03168 2.08825 A14 2.02030 -0.00005 0.00000 0.02045 0.01881 2.03911 A15 1.89599 -0.00151 0.00000 -0.01160 -0.01364 1.88235 A16 1.95814 -0.00010 0.00000 0.02616 0.02288 1.98102 A17 1.72978 -0.00094 0.00000 -0.05394 -0.05348 1.67630 A18 1.74808 0.00181 0.00000 -0.04662 -0.04485 1.70324 A19 1.71189 0.00074 0.00000 -0.02498 -0.02319 1.68870 A20 1.74646 -0.00116 0.00000 -0.08440 -0.08304 1.66342 A21 1.90726 0.00010 0.00000 -0.00819 -0.01076 1.89650 A22 1.96169 0.00004 0.00000 0.02519 0.02151 1.98320 A23 2.02521 -0.00030 0.00000 0.02824 0.02692 2.05213 A24 2.05296 0.00048 0.00000 0.02907 0.02723 2.08019 A25 1.81838 0.00321 0.00000 0.04480 0.04262 1.86100 A26 1.27211 -0.00079 0.00000 -0.01885 -0.01727 1.25484 A27 1.60651 -0.00263 0.00000 0.00363 0.00389 1.61040 A28 2.12885 0.00000 0.00000 -0.01284 -0.01268 2.11617 A29 2.11749 0.00057 0.00000 0.00795 0.00722 2.12471 A30 2.03684 -0.00058 0.00000 0.00499 0.00494 2.04178 D1 -0.00491 -0.00175 0.00000 -0.08298 -0.08315 -0.08806 D2 3.10820 -0.00277 0.00000 -0.08916 -0.08992 3.01828 D3 -3.06255 -0.00060 0.00000 -0.07826 -0.07768 -3.14023 D4 0.05055 -0.00162 0.00000 -0.08444 -0.08445 -0.03390 D5 2.67918 0.00004 0.00000 0.05001 0.05109 2.73027 D6 0.29156 -0.00059 0.00000 -0.06195 -0.06304 0.22851 D7 -1.65750 -0.00182 0.00000 -0.00786 -0.00880 -1.66630 D8 -0.54739 -0.00112 0.00000 0.04510 0.04541 -0.50198 D9 -2.93501 -0.00175 0.00000 -0.06686 -0.06873 -3.00374 D10 1.39912 -0.00298 0.00000 -0.01277 -0.01449 1.38463 D11 3.11223 0.00211 0.00000 0.00594 0.00657 3.11880 D12 0.01887 0.00121 0.00000 0.02586 0.02628 0.04516 D13 -0.84924 -0.00009 0.00000 0.01619 0.01751 -0.83173 D14 -0.05844 0.00105 0.00000 -0.00059 -0.00062 -0.05906 D15 3.13139 0.00014 0.00000 0.01933 0.01910 -3.13270 D16 2.26328 -0.00116 0.00000 0.00966 0.01033 2.27360 D17 0.80629 -0.00119 0.00000 0.07048 0.07100 0.87729 D18 -1.28080 -0.00042 0.00000 0.09562 0.09581 -1.18500 D19 2.95419 -0.00077 0.00000 0.08931 0.08978 3.04397 D20 3.02345 -0.00072 0.00000 0.09151 0.09183 3.11527 D21 0.93635 0.00005 0.00000 0.11664 0.11664 1.05299 D22 -1.11185 -0.00030 0.00000 0.11033 0.11061 -1.00123 D23 -1.51674 -0.00002 0.00000 0.09759 0.09770 -1.41904 D24 2.67935 0.00075 0.00000 0.12272 0.12251 2.80186 D25 0.63115 0.00039 0.00000 0.11641 0.11649 0.74764 D26 3.09174 -0.00031 0.00000 0.10651 0.10675 -3.08469 D27 1.09183 -0.00027 0.00000 0.10677 0.10644 1.19827 D28 -1.07456 -0.00024 0.00000 0.12280 0.12171 -0.95285 D29 -1.03461 -0.00064 0.00000 0.11106 0.11112 -0.92349 D30 -3.03451 -0.00060 0.00000 0.11132 0.11080 -2.92371 D31 1.08228 -0.00057 0.00000 0.12735 0.12607 1.20835 D32 0.96675 -0.00053 0.00000 0.11181 0.11257 1.07932 D33 -1.03316 -0.00049 0.00000 0.11207 0.11225 -0.92091 D34 3.08364 -0.00046 0.00000 0.12810 0.12753 -3.07202 D35 0.11824 -0.00093 0.00000 -0.11102 -0.11146 0.00678 D36 1.48767 0.00001 0.00000 -0.10883 -0.10952 1.37815 D37 -1.65079 -0.00007 0.00000 -0.14859 -0.14869 -1.79948 D38 2.03241 -0.00012 0.00000 -0.13184 -0.13282 1.89959 D39 -2.88135 0.00083 0.00000 -0.12964 -0.13088 -3.01223 D40 0.26338 0.00075 0.00000 -0.16941 -0.17005 0.09333 D41 -1.85538 0.00018 0.00000 -0.01466 -0.01381 -1.86919 D42 -0.48595 0.00112 0.00000 -0.01247 -0.01187 -0.49783 D43 2.65877 0.00105 0.00000 -0.05223 -0.05104 2.60774 Item Value Threshold Converged? Maximum Force 0.015256 0.000450 NO RMS Force 0.002385 0.000300 NO Maximum Displacement 0.206187 0.001800 NO RMS Displacement 0.065363 0.001200 NO Predicted change in Energy=-2.924068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628180 -1.102378 -0.278353 2 1 0 0.756966 -1.876523 -1.050426 3 6 0 1.592060 -0.056253 -0.234897 4 1 0 2.448566 -0.147205 -0.927401 5 6 0 1.493086 1.028097 0.558107 6 6 0 -0.487085 -1.138286 0.510582 7 1 0 -0.469681 -0.654512 1.504473 8 1 0 -1.089630 -2.066005 0.481804 9 1 0 2.269578 1.803773 0.577631 10 1 0 0.668947 1.165798 1.269357 11 6 0 -1.750185 -0.002317 -0.237658 12 1 0 -2.517295 -0.121891 0.552488 13 1 0 -1.933244 -0.627406 -1.131390 14 6 0 -1.193156 1.224929 -0.391578 15 1 0 -0.520476 1.442246 -1.226785 16 1 0 -1.420055 2.049802 0.290882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100902 0.000000 3 C 1.423141 2.162372 0.000000 4 H 2.155788 2.422228 1.105186 0.000000 5 C 2.446764 3.400893 1.347022 2.121558 0.000000 6 C 1.366574 2.128240 2.459548 3.415857 2.935396 7 H 2.141110 3.086339 2.762988 3.832432 2.753042 8 H 2.111229 2.406979 3.426985 4.264561 4.031094 9 H 3.445666 4.299203 2.139844 2.470521 1.097722 10 H 2.746214 3.826861 2.146702 3.117172 1.097289 11 C 2.620765 3.234045 3.342681 4.257493 3.494825 12 H 3.397892 4.045845 4.184625 5.181746 4.172010 13 H 2.741197 2.967167 3.682075 4.412761 4.163512 14 C 2.957439 3.722374 3.069757 3.928358 2.855967 15 H 2.948568 3.560505 2.773473 3.381005 2.722461 16 H 3.802043 4.685569 3.712782 4.612730 3.098658 6 7 8 9 10 6 C 0.000000 7 H 1.105513 0.000000 8 H 1.106595 1.850001 0.000000 9 H 4.032294 3.795490 5.125295 0.000000 10 H 2.687183 2.159926 3.762630 1.856749 0.000000 11 C 1.856262 2.258333 2.283148 4.481646 3.080225 12 H 2.270808 2.320061 2.413049 5.159745 3.510582 13 H 2.246875 3.015049 2.320269 5.147339 3.968698 14 C 2.626255 2.765994 3.406430 3.642109 2.495923 15 H 3.111062 3.443653 3.943481 3.342308 2.778827 16 H 3.329054 3.112768 4.133461 3.708928 2.470386 11 12 13 14 15 11 C 0.000000 12 H 1.107740 0.000000 13 H 1.105895 1.852595 0.000000 14 C 1.356505 2.111523 2.127486 0.000000 15 H 2.139467 3.098326 2.507683 1.094210 0.000000 16 H 2.144652 2.447166 3.074681 1.094372 1.865925 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 0.526647 -1.168151 -0.283688 2 1 0 0.548254 -1.967071 -1.040818 3 6 0 1.566771 -0.197832 -0.327887 4 1 0 2.368651 -0.369398 -1.068825 5 6 0 1.599320 0.908511 0.439846 6 6 0 -0.536136 -1.101143 0.572772 7 1 0 -0.419932 -0.597819 1.550177 8 1 0 -1.206888 -1.980645 0.606252 9 1 0 2.431246 1.622982 0.390619 10 1 0 0.834325 1.124634 1.196231 11 6 0 -1.755600 0.110644 -0.127362 12 1 0 -2.478070 0.067739 0.711259 13 1 0 -2.040895 -0.518662 -0.990834 14 6 0 -1.119316 1.288076 -0.348504 15 1 0 -0.486371 1.434598 -1.228962 16 1 0 -1.240435 2.143020 0.323842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0364343 3.0560004 2.2358007 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 140.7483656126 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=883512. SCF Done: E(RAM1) = 0.126926218888 A.U. after 13 cycles Convg = 0.9978D-08 -V/T = 1.0059 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 0.005640405 -0.003265131 -0.005516757 2 1 0.001029326 0.000465693 -0.001869649 3 6 0.004337056 0.004233385 0.000735149 4 1 -0.000199314 -0.000855306 0.000473734 5 6 -0.000703782 -0.002481291 0.000346384 6 6 0.016272704 -0.023361282 0.018573613 7 1 -0.001080477 0.002322460 0.000817523 8 1 -0.002405561 -0.000905463 0.001098374 9 1 -0.002206341 0.001059773 -0.002113710 10 1 0.000628584 0.000835171 0.000635367 11 6 -0.027335909 0.015366974 -0.011646353 12 1 -0.002340944 -0.001388896 0.000017561 13 1 0.002635761 -0.003011021 -0.000758667 14 6 0.000878830 0.008017862 -0.002407099 15 1 0.000050283 0.002643734 -0.001079420 16 1 0.004799380 0.000323338 0.002693948 ------------------------------------------------------------------- Cartesian Forces: Max 0.027335909 RMS 0.007299666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031175806 RMS 0.004030082 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02097 -0.00516 0.01502 0.01938 0.02073 Eigenvalues --- 0.02179 0.02674 0.03346 0.03494 0.04065 Eigenvalues --- 0.04902 0.05030 0.05037 0.06386 0.07356 Eigenvalues --- 0.07979 0.08274 0.08627 0.08769 0.09779 Eigenvalues --- 0.10571 0.11499 0.15957 0.16016 0.18587 Eigenvalues --- 0.19745 0.20713 0.28670 0.31127 0.31236 Eigenvalues --- 0.31413 0.33196 0.33372 0.33765 0.33865 Eigenvalues --- 0.34075 0.34145 0.34172 0.34858 0.38655 Eigenvalues --- 0.45890 0.55513 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D8 A11 1 0.64117 0.24263 -0.24053 0.18713 0.18087 D12 D40 D36 D11 D10 1 -0.18005 -0.16517 -0.16194 -0.13736 0.13108 RFO step: Lambda0=8.926605956D-04 Lambda=-1.45953584D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.04910310 RMS(Int)= 0.00393857 Iteration 2 RMS(Cart)= 0.00541862 RMS(Int)= 0.00060733 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00060732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08040 0.00110 0.00000 0.00287 0.00287 2.08328 R2 2.68935 0.00394 0.00000 0.00547 0.00581 2.69515 R3 2.58245 0.01073 0.00000 0.01665 0.01727 2.59972 R4 2.08850 -0.00038 0.00000 0.00000 0.00000 2.08850 R5 2.54550 0.00023 0.00000 0.01455 0.01429 2.55980 R6 2.07439 -0.00085 0.00000 -0.00004 -0.00004 2.07435 R7 2.07358 0.00004 0.00000 0.00235 0.00235 2.07593 R8 5.39699 0.00130 0.00000 -0.23615 -0.23659 5.16041 R9 2.08912 0.00173 0.00000 -0.00224 -0.00224 2.08688 R10 2.09116 0.00204 0.00000 -0.00343 -0.00343 2.08774 R11 3.50783 0.03118 0.00000 0.12484 0.12513 3.63296 R12 2.09333 0.00178 0.00000 -0.00428 -0.00428 2.08905 R13 2.08984 0.00188 0.00000 -0.00109 -0.00109 2.08875 R14 2.56342 0.01107 0.00000 0.02131 0.02105 2.58447 R15 2.06776 0.00138 0.00000 0.00457 0.00457 2.07233 R16 2.06806 0.00093 0.00000 0.00206 0.00206 2.07013 A1 2.04776 -0.00086 0.00000 -0.00288 -0.00360 2.04417 A2 2.07358 0.00284 0.00000 0.00887 0.00813 2.08171 A3 2.15847 -0.00203 0.00000 -0.00815 -0.00705 2.15142 A4 2.03227 -0.00115 0.00000 0.00352 0.00337 2.03564 A5 2.16512 0.00101 0.00000 -0.01147 -0.01126 2.15386 A6 2.08527 0.00013 0.00000 0.00760 0.00747 2.09274 A7 2.12625 -0.00130 0.00000 0.00212 0.00248 2.12873 A8 2.13862 0.00241 0.00000 0.00094 -0.00106 2.13756 A9 1.49956 0.00502 0.00000 0.03539 0.03557 1.53514 A10 2.01648 -0.00108 0.00000 -0.00426 -0.00284 2.01365 A11 2.24278 -0.00507 0.00000 -0.06555 -0.06570 2.17709 A12 1.04773 -0.00017 0.00000 0.03446 0.03539 1.08311 A13 2.08825 0.00061 0.00000 0.02084 0.01953 2.10778 A14 2.03911 0.00154 0.00000 0.02241 0.02117 2.06028 A15 1.88235 -0.00220 0.00000 -0.02663 -0.02636 1.85599 A16 1.98102 -0.00054 0.00000 0.00761 0.00625 1.98727 A17 1.67630 -0.00191 0.00000 -0.04129 -0.04113 1.63517 A18 1.70324 0.00148 0.00000 -0.01589 -0.01550 1.68773 A19 1.68870 0.00044 0.00000 -0.01809 -0.01721 1.67149 A20 1.66342 0.00050 0.00000 -0.04936 -0.04916 1.61426 A21 1.89650 -0.00326 0.00000 -0.00925 -0.00978 1.88672 A22 1.98320 -0.00078 0.00000 0.00686 0.00535 1.98855 A23 2.05213 0.00128 0.00000 0.01837 0.01751 2.06963 A24 2.08019 0.00091 0.00000 0.01967 0.01889 2.09908 A25 1.86100 0.00197 0.00000 0.03122 0.02989 1.89090 A26 1.25484 -0.00093 0.00000 0.01580 0.01668 1.27152 A27 1.61040 -0.00264 0.00000 -0.02984 -0.02962 1.58077 A28 2.11617 0.00091 0.00000 -0.00108 -0.00184 2.11433 A29 2.12471 0.00074 0.00000 0.00384 0.00426 2.12897 A30 2.04178 -0.00160 0.00000 -0.00342 -0.00326 2.03852 D1 -0.08806 -0.00188 0.00000 -0.04431 -0.04414 -0.13220 D2 3.01828 -0.00198 0.00000 -0.05579 -0.05574 2.96254 D3 -3.14023 -0.00145 0.00000 -0.01628 -0.01611 3.12684 D4 -0.03390 -0.00155 0.00000 -0.02777 -0.02770 -0.06160 D5 2.73027 0.00134 0.00000 0.03999 0.04049 2.77076 D6 0.22851 -0.00109 0.00000 -0.04527 -0.04566 0.18285 D7 -1.66630 -0.00229 0.00000 -0.02004 -0.02000 -1.68630 D8 -0.50198 0.00072 0.00000 0.01100 0.01130 -0.49069 D9 -3.00374 -0.00171 0.00000 -0.07427 -0.07485 -3.07860 D10 1.38463 -0.00291 0.00000 -0.04904 -0.04920 1.33544 D11 3.11880 0.00063 0.00000 0.03337 0.03350 -3.13089 D12 0.04516 0.00022 0.00000 0.05576 0.05606 0.10122 D13 -0.83173 -0.00252 0.00000 -0.02130 -0.02098 -0.85270 D14 -0.05906 0.00051 0.00000 0.02146 0.02145 -0.03761 D15 -3.13270 0.00009 0.00000 0.04386 0.04401 -3.08869 D16 2.27360 -0.00265 0.00000 -0.03321 -0.03303 2.24058 D17 0.87729 -0.00057 0.00000 0.04390 0.04466 0.92195 D18 -1.18500 -0.00097 0.00000 0.04904 0.04923 -1.13576 D19 3.04397 -0.00031 0.00000 0.04427 0.04476 3.08872 D20 3.11527 -0.00030 0.00000 0.04556 0.04614 -3.12178 D21 1.05299 -0.00069 0.00000 0.05070 0.05071 1.10370 D22 -1.00123 -0.00003 0.00000 0.04593 0.04623 -0.95500 D23 -1.41904 0.00037 0.00000 0.09310 0.09241 -1.32663 D24 2.80186 -0.00002 0.00000 0.09824 0.09698 2.89884 D25 0.74764 0.00064 0.00000 0.09347 0.09250 0.84014 D26 -3.08469 0.00029 0.00000 0.05073 0.05034 -3.03435 D27 1.19827 0.00092 0.00000 0.05510 0.05452 1.25279 D28 -0.95285 0.00077 0.00000 0.05935 0.05843 -0.89442 D29 -0.92349 -0.00067 0.00000 0.04569 0.04600 -0.87748 D30 -2.92371 -0.00003 0.00000 0.05006 0.05018 -2.87354 D31 1.20835 -0.00018 0.00000 0.05431 0.05409 1.26245 D32 1.07932 -0.00132 0.00000 0.04258 0.04275 1.12207 D33 -0.92091 -0.00069 0.00000 0.04695 0.04692 -0.87399 D34 -3.07202 -0.00084 0.00000 0.05120 0.05083 -3.02119 D35 0.00678 0.00070 0.00000 -0.05152 -0.05224 -0.04546 D36 1.37815 0.00087 0.00000 -0.01557 -0.01614 1.36201 D37 -1.79948 0.00230 0.00000 -0.03774 -0.03797 -1.83744 D38 1.89959 -0.00023 0.00000 -0.07046 -0.07112 1.82847 D39 -3.01223 -0.00006 0.00000 -0.03451 -0.03502 -3.04725 D40 0.09333 0.00137 0.00000 -0.05668 -0.05684 0.03649 D41 -1.86919 0.00185 0.00000 0.00676 0.00676 -1.86243 D42 -0.49783 0.00202 0.00000 0.04271 0.04286 -0.45496 D43 2.60774 0.00345 0.00000 0.02054 0.02104 2.62877 Item Value Threshold Converged? Maximum Force 0.031176 0.000450 NO RMS Force 0.004030 0.000300 NO Maximum Displacement 0.218351 0.001800 NO RMS Displacement 0.052603 0.001200 NO Predicted change in Energy=-5.835722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642541 -1.128967 -0.281889 2 1 0 0.775458 -1.879345 -1.078508 3 6 0 1.577844 -0.053100 -0.239464 4 1 0 2.441152 -0.119763 -0.926263 5 6 0 1.423696 1.038559 0.547570 6 6 0 -0.470297 -1.193697 0.524326 7 1 0 -0.477827 -0.709421 1.516779 8 1 0 -1.104736 -2.096033 0.462508 9 1 0 2.154032 1.858015 0.554236 10 1 0 0.609517 1.127660 1.279657 11 6 0 -1.750227 0.031915 -0.221047 12 1 0 -2.488992 -0.068907 0.595126 13 1 0 -1.946971 -0.625288 -1.087708 14 6 0 -1.130581 1.238316 -0.397350 15 1 0 -0.457553 1.411597 -1.245644 16 1 0 -1.320481 2.090327 0.264509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102423 0.000000 3 C 1.426213 2.164022 0.000000 4 H 2.160720 2.427724 1.105186 0.000000 5 C 2.448750 3.402721 1.354586 2.132864 0.000000 6 C 1.375712 2.142685 2.465608 3.425504 2.927579 7 H 2.160197 3.110460 2.782253 3.851829 2.758730 8 H 2.131272 2.440658 3.444209 4.290413 4.028135 9 H 3.450474 4.305134 2.148095 2.487151 1.097699 10 H 2.744428 3.824991 2.153968 3.126824 1.098534 11 C 2.660205 3.281347 3.329207 4.252998 3.417293 12 H 3.420437 4.090889 4.151620 5.159800 4.066679 13 H 2.758371 2.997392 3.670319 4.420095 4.099258 14 C 2.959953 3.717091 3.004704 3.857642 2.730771 15 H 2.931467 3.518316 2.701958 3.293867 2.625619 16 H 3.809968 4.685610 3.639856 4.522423 2.952430 6 7 8 9 10 6 C 0.000000 7 H 1.104329 0.000000 8 H 1.104782 1.851268 0.000000 9 H 4.025040 3.800644 5.124693 0.000000 10 H 2.669311 2.147885 3.741469 1.856119 0.000000 11 C 1.922479 2.277855 2.326386 4.379376 3.003525 12 H 2.311989 2.303148 2.458250 5.027164 3.391330 13 H 2.258829 2.991457 2.296872 5.067642 3.900369 14 C 2.683309 2.807785 3.443531 3.475373 2.419202 15 H 3.149685 3.482831 3.954756 3.203004 2.756157 16 H 3.402224 3.180697 4.196588 3.494302 2.383725 11 12 13 14 15 11 C 0.000000 12 H 1.105477 0.000000 13 H 1.105317 1.853450 0.000000 14 C 1.367642 2.130522 2.148513 0.000000 15 H 2.150424 3.115618 2.528282 1.096629 0.000000 16 H 2.158125 2.477301 3.097667 1.095464 1.867051 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 0.542607 -1.189543 -0.295264 2 1 0 0.579209 -1.956329 -1.086488 3 6 0 1.555866 -0.186048 -0.314970 4 1 0 2.376043 -0.324361 -1.042717 5 6 0 1.522875 0.922528 0.462767 6 6 0 -0.529776 -1.162341 0.566036 7 1 0 -0.451273 -0.668133 1.550483 8 1 0 -1.231526 -2.015452 0.548919 9 1 0 2.311218 1.685243 0.421253 10 1 0 0.755579 1.080040 1.232977 11 6 0 -1.751602 0.147191 -0.132673 12 1 0 -2.453583 0.110605 0.720535 13 1 0 -2.039985 -0.502852 -0.978843 14 6 0 -1.054136 1.302026 -0.357051 15 1 0 -0.413895 1.415420 -1.240130 16 1 0 -1.146790 2.172947 0.300940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8587283 3.1633537 2.2615487 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 140.7329653835 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=883512. SCF Done: E(RAM1) = 0.121954171801 A.U. after 13 cycles Convg = 0.4312D-08 -V/T = 1.0057 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 -0.006676194 -0.001547918 0.004047920 2 1 0.000325188 0.000816777 0.000219228 3 6 0.000554069 0.008649323 0.006670101 4 1 -0.001134360 -0.000073145 0.000657372 5 6 0.000555495 -0.010079745 -0.003736891 6 6 0.030476188 -0.024157677 0.009081071 7 1 0.000152702 0.001734700 -0.000422679 8 1 -0.000658630 -0.000613368 0.000683203 9 1 -0.002109160 0.000316148 -0.002331971 10 1 0.001479590 0.000750737 -0.000012578 11 6 -0.019484541 0.033764379 -0.015013913 12 1 -0.001593115 -0.000177914 -0.000404496 13 1 0.003018962 -0.000833858 -0.000136463 14 6 -0.007701193 -0.009062406 -0.001578588 15 1 -0.001755465 0.001976771 -0.000164141 16 1 0.004550464 -0.001462804 0.002442825 ------------------------------------------------------------------- Cartesian Forces: Max 0.033764379 RMS 0.008956937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034085748 RMS 0.004253974 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02425 -0.00300 0.01547 0.01946 0.02087 Eigenvalues --- 0.02188 0.02710 0.03442 0.03536 0.04014 Eigenvalues --- 0.04767 0.04977 0.05131 0.06464 0.07436 Eigenvalues --- 0.07852 0.08349 0.08649 0.08878 0.09773 Eigenvalues --- 0.10162 0.11254 0.15915 0.16009 0.18866 Eigenvalues --- 0.19785 0.20764 0.28964 0.31128 0.31238 Eigenvalues --- 0.31413 0.33356 0.33535 0.33817 0.33866 Eigenvalues --- 0.34076 0.34147 0.34175 0.35409 0.38535 Eigenvalues --- 0.46352 0.55715 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D40 D38 1 -0.39326 -0.27128 0.26508 0.23556 0.21743 D8 D36 D22 D34 D31 1 -0.18001 0.16620 -0.14657 -0.14562 -0.14505 RFO step: Lambda0=7.068889757D-03 Lambda=-1.14254037D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.04409921 RMS(Int)= 0.00696572 Iteration 2 RMS(Cart)= 0.00981814 RMS(Int)= 0.00061863 Iteration 3 RMS(Cart)= 0.00001775 RMS(Int)= 0.00061852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08328 -0.00068 0.00000 -0.00107 -0.00107 2.08220 R2 2.69515 -0.00021 0.00000 -0.00876 -0.00847 2.68669 R3 2.59972 -0.00876 0.00000 -0.00333 -0.00305 2.59667 R4 2.08850 -0.00129 0.00000 0.00039 0.00039 2.08889 R5 2.55980 -0.01029 0.00000 0.02436 0.02439 2.58418 R6 2.07435 -0.00118 0.00000 0.00120 0.00120 2.07555 R7 2.07593 -0.00104 0.00000 0.00034 0.00034 2.07627 R8 5.16041 0.00167 0.00000 -0.26733 -0.26765 4.89276 R9 2.08688 0.00038 0.00000 0.00032 0.00032 2.08720 R10 2.08774 0.00084 0.00000 -0.00130 -0.00130 2.08644 R11 3.63296 0.03409 0.00000 0.00581 0.00597 3.63893 R12 2.08905 0.00078 0.00000 -0.00145 -0.00145 2.08760 R13 2.08875 0.00007 0.00000 -0.00124 -0.00124 2.08751 R14 2.58447 -0.01105 0.00000 -0.01036 -0.01061 2.57386 R15 2.07233 -0.00064 0.00000 -0.00208 -0.00208 2.07025 R16 2.07013 -0.00045 0.00000 -0.00218 -0.00218 2.06794 A1 2.04417 0.00001 0.00000 0.01272 0.01240 2.05656 A2 2.08171 0.00154 0.00000 -0.00024 -0.00055 2.08116 A3 2.15142 -0.00157 0.00000 -0.01641 -0.01646 2.13496 A4 2.03564 -0.00060 0.00000 0.00813 0.00801 2.04365 A5 2.15386 0.00084 0.00000 -0.00878 -0.00903 2.14484 A6 2.09274 -0.00025 0.00000 -0.00069 -0.00081 2.09193 A7 2.12873 -0.00085 0.00000 0.00067 0.00054 2.12927 A8 2.13756 0.00179 0.00000 0.00831 0.00546 2.14303 A9 1.53514 0.00388 0.00000 0.03426 0.03446 1.56960 A10 2.01365 -0.00092 0.00000 -0.01012 -0.00728 2.00636 A11 2.17709 -0.00450 0.00000 -0.08700 -0.08771 2.08938 A12 1.08311 0.00047 0.00000 0.05949 0.06061 1.14372 A13 2.10778 0.00004 0.00000 -0.00578 -0.00595 2.10183 A14 2.06028 0.00046 0.00000 0.00361 0.00368 2.06397 A15 1.85599 -0.00158 0.00000 -0.01413 -0.01368 1.84231 A16 1.98727 0.00009 0.00000 -0.00525 -0.00534 1.98193 A17 1.63517 -0.00141 0.00000 0.00316 0.00302 1.63819 A18 1.68773 0.00198 0.00000 0.02623 0.02596 1.71369 A19 1.67149 0.00073 0.00000 0.00805 0.00814 1.67964 A20 1.61426 0.00075 0.00000 0.01004 0.01024 1.62450 A21 1.88672 -0.00257 0.00000 0.01044 0.01023 1.89695 A22 1.98855 0.00003 0.00000 -0.00046 -0.00065 1.98790 A23 2.06963 0.00050 0.00000 -0.00419 -0.00424 2.06539 A24 2.09908 0.00012 0.00000 -0.01015 -0.01037 2.08872 A25 1.89090 0.00118 0.00000 0.01562 0.01513 1.90602 A26 1.27152 0.00017 0.00000 0.04049 0.04064 1.31216 A27 1.58077 -0.00265 0.00000 -0.03002 -0.02977 1.55100 A28 2.11433 0.00043 0.00000 -0.00337 -0.00423 2.11010 A29 2.12897 0.00066 0.00000 -0.00205 -0.00187 2.12710 A30 2.03852 -0.00103 0.00000 0.00409 0.00445 2.04297 D1 -0.13220 -0.00122 0.00000 0.00847 0.00847 -0.12373 D2 2.96254 -0.00143 0.00000 -0.02485 -0.02488 2.93766 D3 3.12684 -0.00109 0.00000 0.04746 0.04750 -3.10884 D4 -0.06160 -0.00130 0.00000 0.01414 0.01414 -0.04746 D5 2.77076 0.00060 0.00000 -0.01510 -0.01525 2.75551 D6 0.18285 -0.00062 0.00000 0.00116 0.00118 0.18403 D7 -1.68630 -0.00224 0.00000 -0.02357 -0.02350 -1.70980 D8 -0.49069 0.00037 0.00000 -0.05409 -0.05400 -0.54469 D9 -3.07860 -0.00085 0.00000 -0.03783 -0.03757 -3.11617 D10 1.33544 -0.00247 0.00000 -0.06256 -0.06225 1.27319 D11 -3.13089 0.00054 0.00000 0.05936 0.05934 -3.07155 D12 0.10122 0.00029 0.00000 0.07572 0.07603 0.17725 D13 -0.85270 -0.00255 0.00000 -0.02418 -0.02477 -0.87747 D14 -0.03761 0.00031 0.00000 0.02521 0.02531 -0.01230 D15 -3.08869 0.00006 0.00000 0.04158 0.04200 -3.04669 D16 2.24058 -0.00277 0.00000 -0.05833 -0.05879 2.18178 D17 0.92195 -0.00050 0.00000 -0.00412 -0.00331 0.91864 D18 -1.13576 -0.00079 0.00000 -0.00638 -0.00608 -1.14185 D19 3.08872 -0.00059 0.00000 -0.01487 -0.01406 3.07467 D20 -3.12178 -0.00057 0.00000 -0.01764 -0.01663 -3.13841 D21 1.10370 -0.00086 0.00000 -0.01990 -0.01941 1.08429 D22 -0.95500 -0.00066 0.00000 -0.02838 -0.02738 -0.98238 D23 -1.32663 0.00027 0.00000 0.03812 0.03660 -1.29003 D24 2.89884 -0.00002 0.00000 0.03586 0.03382 2.93267 D25 0.84014 0.00018 0.00000 0.02738 0.02585 0.86599 D26 -3.03435 0.00026 0.00000 -0.00541 -0.00537 -3.03972 D27 1.25279 0.00006 0.00000 -0.00701 -0.00695 1.24583 D28 -0.89442 0.00029 0.00000 -0.00295 -0.00284 -0.89726 D29 -0.87748 -0.00068 0.00000 -0.01423 -0.01425 -0.89173 D30 -2.87354 -0.00088 0.00000 -0.01583 -0.01583 -2.88936 D31 1.26245 -0.00064 0.00000 -0.01177 -0.01171 1.25073 D32 1.12207 -0.00056 0.00000 -0.01579 -0.01573 1.10634 D33 -0.87399 -0.00076 0.00000 -0.01739 -0.01730 -0.89129 D34 -3.02119 -0.00053 0.00000 -0.01333 -0.01319 -3.03438 D35 -0.04546 0.00003 0.00000 0.00076 0.00081 -0.04465 D36 1.36201 0.00100 0.00000 0.05694 0.05679 1.41880 D37 -1.83744 0.00224 0.00000 0.02879 0.02885 -1.80859 D38 1.82847 -0.00054 0.00000 0.01569 0.01571 1.84417 D39 -3.04725 0.00043 0.00000 0.07187 0.07169 -2.97556 D40 0.03649 0.00167 0.00000 0.04372 0.04375 0.08023 D41 -1.86243 0.00078 0.00000 -0.01407 -0.01391 -1.87634 D42 -0.45496 0.00175 0.00000 0.04211 0.04207 -0.41289 D43 2.62877 0.00299 0.00000 0.01396 0.01413 2.64291 Item Value Threshold Converged? Maximum Force 0.034086 0.000450 NO RMS Force 0.004254 0.000300 NO Maximum Displacement 0.253111 0.001800 NO RMS Displacement 0.051701 0.001200 NO Predicted change in Energy=-1.554713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647576 -1.163868 -0.268766 2 1 0 0.778849 -1.919604 -1.059788 3 6 0 1.548902 -0.064614 -0.244780 4 1 0 2.401138 -0.096943 -0.948020 5 6 0 1.348866 1.042888 0.532044 6 6 0 -0.467869 -1.217032 0.531925 7 1 0 -0.465752 -0.737038 1.526668 8 1 0 -1.108968 -2.114208 0.476271 9 1 0 2.020091 1.911298 0.491350 10 1 0 0.571931 1.093424 1.307279 11 6 0 -1.705355 0.051451 -0.221509 12 1 0 -2.464839 -0.033491 0.576208 13 1 0 -1.909787 -0.581731 -1.103305 14 6 0 -1.065670 1.243305 -0.380903 15 1 0 -0.422047 1.424738 -1.248665 16 1 0 -1.230489 2.083295 0.300831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101855 0.000000 3 C 1.421733 2.167535 0.000000 4 H 2.162105 2.442623 1.105395 0.000000 5 C 2.450077 3.411042 1.367491 2.144081 0.000000 6 C 1.374100 2.140435 2.449225 3.417022 2.899614 7 H 2.155288 3.104392 2.765684 3.840945 2.729514 8 H 2.131589 2.441557 3.432932 4.291714 4.001413 9 H 3.452278 4.315382 2.160587 2.500003 1.098333 10 H 2.754089 3.837207 2.168966 3.138367 1.098713 11 C 2.648683 3.280098 3.256409 4.172904 3.298341 12 H 3.417435 4.093338 4.096963 5.099513 3.962939 13 H 2.752352 3.003425 3.600972 4.340876 3.991562 14 C 2.956733 3.723860 2.926631 3.759873 2.589136 15 H 2.967352 3.558433 2.666569 3.221222 2.540249 16 H 3.794158 4.681017 3.554746 4.416082 2.790874 6 7 8 9 10 6 C 0.000000 7 H 1.104497 0.000000 8 H 1.104096 1.847609 0.000000 9 H 3.997254 3.776901 5.098621 0.000000 10 H 2.649635 2.115539 3.715494 1.852519 0.000000 11 C 1.925638 2.283518 2.352159 4.224470 2.934098 12 H 2.321771 2.322650 2.485509 4.889172 3.320598 13 H 2.270839 3.004349 2.341977 4.919559 3.843954 14 C 2.691446 2.814336 3.465474 3.275510 2.356727 15 H 3.186149 3.518189 3.996423 3.037833 2.762356 16 H 3.395166 3.168876 4.202924 3.260698 2.289432 11 12 13 14 15 11 C 0.000000 12 H 1.104710 0.000000 13 H 1.104661 1.851868 0.000000 14 C 1.362028 2.122249 2.136622 0.000000 15 H 2.141926 3.103158 2.502082 1.095527 0.000000 16 H 2.150983 2.465813 3.087945 1.094308 1.867676 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 0.550095 -1.217063 -0.285640 2 1 0 0.595229 -1.983695 -1.075781 3 6 0 1.528547 -0.185758 -0.304714 4 1 0 2.347810 -0.282631 -1.040459 5 6 0 1.439675 0.936627 0.471421 6 6 0 -0.533802 -1.186010 0.558370 7 1 0 -0.457829 -0.703166 1.548826 8 1 0 -1.239593 -2.034717 0.534196 9 1 0 2.169614 1.754054 0.398350 10 1 0 0.699613 1.046525 1.276033 11 6 0 -1.705419 0.165381 -0.155168 12 1 0 -2.436966 0.138991 0.672192 13 1 0 -1.989605 -0.455137 -1.023772 14 6 0 -0.988288 1.307174 -0.347917 15 1 0 -0.368020 1.437877 -1.241429 16 1 0 -1.065096 2.159795 0.333733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7565338 3.3449778 2.3273658 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 141.3288383554 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=883512. SCF Done: E(RAM1) = 0.120936537618 A.U. after 13 cycles Convg = 0.8406D-08 -V/T = 1.0057 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 -0.001619598 0.001232223 0.000623258 2 1 0.001421769 0.000557020 0.000311817 3 6 -0.000985082 0.016751935 0.011225463 4 1 -0.001629188 0.000243354 0.001320092 5 6 0.000884116 -0.017614352 -0.010061709 6 6 0.020588096 -0.022380667 0.011896456 7 1 -0.000410282 0.001776214 -0.000109632 8 1 -0.001196775 -0.000452121 0.000152021 9 1 -0.001899718 -0.001178117 -0.002414246 10 1 0.002577940 -0.000375157 0.000429113 11 6 -0.021386962 0.020952150 -0.012286705 12 1 -0.001043016 -0.001484751 0.000866282 13 1 0.002252891 -0.001927572 -0.000333260 14 6 -0.000284236 0.000857637 -0.002720051 15 1 -0.001038982 0.002966673 -0.000925390 16 1 0.003769028 0.000075529 0.002026493 ------------------------------------------------------------------- Cartesian Forces: Max 0.022380667 RMS 0.007929326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027892518 RMS 0.003983148 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02160 -0.00250 0.01607 0.01962 0.02112 Eigenvalues --- 0.02195 0.02787 0.03493 0.03654 0.04191 Eigenvalues --- 0.04836 0.04963 0.05278 0.06531 0.07443 Eigenvalues --- 0.07870 0.08308 0.08599 0.08982 0.09724 Eigenvalues --- 0.09805 0.11237 0.15835 0.15979 0.19122 Eigenvalues --- 0.19797 0.20837 0.28986 0.31128 0.31238 Eigenvalues --- 0.31413 0.33357 0.33621 0.33856 0.33866 Eigenvalues --- 0.34079 0.34149 0.34181 0.35822 0.38961 Eigenvalues --- 0.46362 0.55740 Eigenvectors required to have negative eigenvalues: R11 D39 D40 D38 D36 1 -0.39300 0.25047 0.23504 0.22248 0.17209 R8 D21 D31 D8 D37 1 -0.16768 -0.15828 -0.15760 -0.15729 0.15666 RFO step: Lambda0=5.083100231D-03 Lambda=-1.20331461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.04513987 RMS(Int)= 0.00627616 Iteration 2 RMS(Cart)= 0.00878628 RMS(Int)= 0.00081384 Iteration 3 RMS(Cart)= 0.00001428 RMS(Int)= 0.00081379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 -0.00044 0.00000 -0.00092 -0.00092 2.08129 R2 2.68669 -0.00041 0.00000 -0.01232 -0.01194 2.67475 R3 2.59667 -0.00165 0.00000 0.01487 0.01510 2.61177 R4 2.08889 -0.00210 0.00000 -0.00393 -0.00393 2.08497 R5 2.58418 -0.02064 0.00000 -0.02062 -0.02045 2.56374 R6 2.07555 -0.00200 0.00000 -0.00314 -0.00314 2.07241 R7 2.07627 -0.00154 0.00000 -0.00278 -0.00278 2.07349 R8 4.89276 0.00123 0.00000 -0.25965 -0.25989 4.63286 R9 2.08720 0.00067 0.00000 0.00111 0.00111 2.08831 R10 2.08644 0.00105 0.00000 -0.00030 -0.00030 2.08614 R11 3.63893 0.02789 0.00000 0.01569 0.01570 3.65462 R12 2.08760 0.00146 0.00000 0.00147 0.00147 2.08907 R13 2.08751 0.00095 0.00000 0.00164 0.00164 2.08915 R14 2.57386 0.00226 0.00000 0.02941 0.02906 2.60291 R15 2.07025 0.00061 0.00000 0.00161 0.00161 2.07185 R16 2.06794 0.00075 0.00000 0.00161 0.00161 2.06955 A1 2.05656 -0.00110 0.00000 0.00236 0.00234 2.05890 A2 2.08116 0.00192 0.00000 0.00300 0.00294 2.08410 A3 2.13496 -0.00077 0.00000 -0.00896 -0.00916 2.12580 A4 2.04365 -0.00080 0.00000 0.00969 0.00966 2.05331 A5 2.14484 0.00211 0.00000 -0.00673 -0.00697 2.13787 A6 2.09193 -0.00128 0.00000 -0.00480 -0.00483 2.08710 A7 2.12927 -0.00163 0.00000 -0.00817 -0.00829 2.12099 A8 2.14303 0.00196 0.00000 0.00647 0.00241 2.14544 A9 1.56960 0.00504 0.00000 0.03964 0.04026 1.60986 A10 2.00636 -0.00045 0.00000 -0.00134 0.00223 2.00860 A11 2.08938 -0.00483 0.00000 -0.09040 -0.09141 1.99797 A12 1.14372 0.00111 0.00000 0.07734 0.07847 1.22219 A13 2.10183 -0.00046 0.00000 -0.00307 -0.00346 2.09838 A14 2.06397 0.00148 0.00000 0.00833 0.00862 2.07258 A15 1.84231 -0.00199 0.00000 -0.01948 -0.01926 1.82305 A16 1.98193 -0.00001 0.00000 -0.00315 -0.00312 1.97880 A17 1.63819 -0.00098 0.00000 -0.00482 -0.00484 1.63335 A18 1.71369 0.00116 0.00000 0.02135 0.02113 1.73482 A19 1.67964 -0.00069 0.00000 -0.01301 -0.01287 1.66677 A20 1.62450 0.00177 0.00000 0.00900 0.00926 1.63376 A21 1.89695 -0.00351 0.00000 0.00572 0.00523 1.90218 A22 1.98790 -0.00049 0.00000 -0.00251 -0.00252 1.98538 A23 2.06539 0.00212 0.00000 0.00420 0.00448 2.06987 A24 2.08872 -0.00026 0.00000 -0.00311 -0.00331 2.08540 A25 1.90602 -0.00061 0.00000 0.00870 0.00804 1.91406 A26 1.31216 0.00018 0.00000 0.04374 0.04375 1.35591 A27 1.55100 -0.00083 0.00000 -0.02582 -0.02552 1.52548 A28 2.11010 0.00064 0.00000 0.00376 0.00299 2.11309 A29 2.12710 0.00072 0.00000 -0.00081 -0.00064 2.12646 A30 2.04297 -0.00129 0.00000 -0.00514 -0.00492 2.03805 D1 -0.12373 -0.00056 0.00000 0.02407 0.02416 -0.09957 D2 2.93766 -0.00014 0.00000 -0.00265 -0.00252 2.93513 D3 -3.10884 -0.00112 0.00000 0.05037 0.05027 -3.05857 D4 -0.04746 -0.00070 0.00000 0.02365 0.02359 -0.02387 D5 2.75551 0.00094 0.00000 -0.01589 -0.01594 2.73957 D6 0.18403 -0.00100 0.00000 -0.01902 -0.01896 0.16507 D7 -1.70980 -0.00181 0.00000 -0.03637 -0.03619 -1.74599 D8 -0.54469 0.00124 0.00000 -0.04263 -0.04249 -0.58718 D9 -3.11617 -0.00069 0.00000 -0.04575 -0.04551 3.12151 D10 1.27319 -0.00151 0.00000 -0.06310 -0.06274 1.21045 D11 -3.07155 -0.00055 0.00000 0.05091 0.05067 -3.02088 D12 0.17725 0.00090 0.00000 0.08698 0.08717 0.26442 D13 -0.87747 -0.00349 0.00000 -0.03630 -0.03700 -0.91447 D14 -0.01230 -0.00008 0.00000 0.02411 0.02412 0.01182 D15 -3.04669 0.00137 0.00000 0.06018 0.06062 -2.98606 D16 2.18178 -0.00303 0.00000 -0.06309 -0.06355 2.11823 D17 0.91864 -0.00026 0.00000 -0.00630 -0.00535 0.91329 D18 -1.14185 -0.00106 0.00000 -0.02041 -0.01971 -1.16156 D19 3.07467 0.00006 0.00000 -0.01583 -0.01473 3.05994 D20 -3.13841 -0.00075 0.00000 -0.02739 -0.02629 3.11849 D21 1.08429 -0.00155 0.00000 -0.04150 -0.04064 1.04365 D22 -0.98238 -0.00044 0.00000 -0.03691 -0.03566 -1.01804 D23 -1.29003 0.00072 0.00000 0.03495 0.03262 -1.25741 D24 2.93267 -0.00008 0.00000 0.02084 0.01827 2.95094 D25 0.86599 0.00104 0.00000 0.02542 0.02325 0.88924 D26 -3.03972 0.00093 0.00000 -0.00214 -0.00203 -3.04175 D27 1.24583 0.00124 0.00000 0.00051 0.00066 1.24649 D28 -0.89726 0.00174 0.00000 -0.00163 -0.00134 -0.89859 D29 -0.89173 -0.00045 0.00000 -0.01234 -0.01227 -0.90400 D30 -2.88936 -0.00014 0.00000 -0.00969 -0.00959 -2.89895 D31 1.25073 0.00035 0.00000 -0.01183 -0.01158 1.23915 D32 1.10634 -0.00049 0.00000 -0.01349 -0.01343 1.09291 D33 -0.89129 -0.00018 0.00000 -0.01083 -0.01075 -0.90204 D34 -3.03438 0.00032 0.00000 -0.01298 -0.01275 -3.04713 D35 -0.04465 0.00167 0.00000 0.01486 0.01493 -0.02972 D36 1.41880 0.00172 0.00000 0.07334 0.07324 1.49203 D37 -1.80859 0.00282 0.00000 0.04195 0.04202 -1.76657 D38 1.84417 -0.00045 0.00000 0.00466 0.00471 1.84888 D39 -2.97556 -0.00040 0.00000 0.06314 0.06302 -2.91255 D40 0.08023 0.00070 0.00000 0.03175 0.03179 0.11203 D41 -1.87634 0.00196 0.00000 0.00124 0.00141 -1.87493 D42 -0.41289 0.00201 0.00000 0.05971 0.05971 -0.35318 D43 2.64291 0.00310 0.00000 0.02833 0.02849 2.67140 Item Value Threshold Converged? Maximum Force 0.027893 0.000450 NO RMS Force 0.003983 0.000300 NO Maximum Displacement 0.241690 0.001800 NO RMS Displacement 0.051247 0.001200 NO Predicted change in Energy=-2.826707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656061 -1.188596 -0.249435 2 1 0 0.805114 -1.953103 -1.028105 3 6 0 1.517398 -0.065432 -0.248451 4 1 0 2.353838 -0.061100 -0.967933 5 6 0 1.278488 1.035498 0.507481 6 6 0 -0.472715 -1.241444 0.546330 7 1 0 -0.476064 -0.757825 1.539969 8 1 0 -1.119690 -2.134249 0.491540 9 1 0 1.892194 1.939541 0.413877 10 1 0 0.558397 1.045749 1.335314 11 6 0 -1.670639 0.064616 -0.227832 12 1 0 -2.442603 -0.020233 0.558915 13 1 0 -1.876745 -0.551595 -1.122261 14 6 0 -1.000546 1.259872 -0.367750 15 1 0 -0.388514 1.465087 -1.253948 16 1 0 -1.137398 2.085080 0.339126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101369 0.000000 3 C 1.415415 2.162987 0.000000 4 H 2.161003 2.445781 1.103316 0.000000 5 C 2.430418 3.393206 1.356672 2.129731 0.000000 6 C 1.382089 2.148988 2.444428 3.416959 2.872749 7 H 2.160842 3.108875 2.766178 3.844912 2.713023 8 H 2.143967 2.459065 3.432466 4.300396 3.974772 9 H 3.428300 4.291122 2.144543 2.474889 1.096672 10 H 2.741033 3.826190 2.159332 3.123087 1.097243 11 C 2.642827 3.292564 3.190754 4.093894 3.190713 12 H 3.408845 4.099059 4.041719 5.033765 3.868299 13 H 2.753671 3.027451 3.538376 4.261718 3.889784 14 C 2.958604 3.744287 2.847929 3.654734 2.451605 15 H 3.023610 3.627641 2.643107 3.151436 2.462940 16 H 3.778869 4.685039 3.466683 4.301537 2.639408 6 7 8 9 10 6 C 0.000000 7 H 1.105087 0.000000 8 H 1.103939 1.846077 0.000000 9 H 3.965980 3.761982 5.066877 0.000000 10 H 2.630007 2.089228 3.693280 1.851195 0.000000 11 C 1.933944 2.286600 2.378244 4.076875 2.893898 12 H 2.317752 2.318143 2.494735 4.759434 3.277974 13 H 2.287223 3.015279 2.383753 4.771832 3.810656 14 C 2.714909 2.825876 3.503232 3.072594 2.318745 15 H 3.251676 3.571411 4.066517 2.865026 2.788684 16 H 3.398602 3.156184 4.222118 3.034007 2.224482 11 12 13 14 15 11 C 0.000000 12 H 1.105486 0.000000 13 H 1.105531 1.851727 0.000000 14 C 1.377403 2.139371 2.149052 0.000000 15 H 2.158258 3.116397 2.509816 1.096377 0.000000 16 H 2.165193 2.486807 3.103923 1.095157 1.866307 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 0.557376 -1.236281 -0.281534 2 1 0 0.627910 -1.999852 -1.072103 3 6 0 1.500271 -0.180708 -0.292223 4 1 0 2.315266 -0.229754 -1.034304 5 6 0 1.364801 0.925320 0.481669 6 6 0 -0.550639 -1.214739 0.544304 7 1 0 -0.491292 -0.744860 1.542757 8 1 0 -1.263999 -2.055948 0.497781 9 1 0 2.041898 1.782101 0.380894 10 1 0 0.669760 0.978841 1.329015 11 6 0 -1.667347 0.186877 -0.182728 12 1 0 -2.422324 0.149968 0.623961 13 1 0 -1.942797 -0.400822 -1.077679 14 6 0 -0.913426 1.330409 -0.328242 15 1 0 -0.311487 1.500548 -1.228666 16 1 0 -0.969151 2.154505 0.390876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6684428 3.5226209 2.3863560 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 141.8541140679 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=883512. SCF Done: E(RAM1) = 0.118801070418 A.U. after 14 cycles Convg = 0.2226D-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 -0.004229300 -0.000186182 0.001648726 2 1 0.001121077 -0.000033242 0.000786508 3 6 0.000552614 -0.001030028 0.000319797 4 1 -0.000415349 -0.000746595 -0.000372022 5 6 -0.003043681 -0.000398580 0.000996830 6 6 0.016715749 -0.015607352 0.006911542 7 1 0.000119018 0.000871166 -0.000165185 8 1 -0.000172190 -0.000165665 -0.000412287 9 1 -0.001199952 0.000644998 -0.001363915 10 1 0.002607826 -0.000127801 0.002865381 11 6 -0.009834754 0.023439334 -0.010310781 12 1 0.000017726 -0.000189830 0.000134381 13 1 0.001850857 -0.000081615 0.000123566 14 6 -0.002957227 -0.008085888 -0.000877111 15 1 -0.002709323 0.002135816 -0.000970461 16 1 0.001576909 -0.000438534 0.000685031 ------------------------------------------------------------------- Cartesian Forces: Max 0.023439334 RMS 0.005538959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020871349 RMS 0.002657538 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02469 -0.00178 0.01669 0.01971 0.02133 Eigenvalues --- 0.02199 0.02873 0.03518 0.03771 0.04340 Eigenvalues --- 0.04851 0.05018 0.05495 0.06617 0.07460 Eigenvalues --- 0.07870 0.08280 0.08564 0.09057 0.09404 Eigenvalues --- 0.09738 0.11183 0.15762 0.15954 0.19311 Eigenvalues --- 0.19814 0.20863 0.29002 0.31128 0.31239 Eigenvalues --- 0.31414 0.33357 0.33653 0.33863 0.33889 Eigenvalues --- 0.34080 0.34153 0.34183 0.36087 0.40150 Eigenvalues --- 0.46577 0.55757 Eigenvectors required to have negative eigenvalues: R11 D39 R8 D40 D38 1 -0.36095 0.26826 -0.23719 0.21997 0.20657 D36 D8 D21 D31 D22 1 0.19585 -0.17222 -0.15833 -0.15381 -0.15244 RFO step: Lambda0=1.595031846D-03 Lambda=-1.07720577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.04716885 RMS(Int)= 0.00465194 Iteration 2 RMS(Cart)= 0.00624598 RMS(Int)= 0.00092077 Iteration 3 RMS(Cart)= 0.00000807 RMS(Int)= 0.00092076 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08129 -0.00038 0.00000 -0.00128 -0.00128 2.08000 R2 2.67475 -0.00127 0.00000 -0.01170 -0.01120 2.66355 R3 2.61177 -0.00518 0.00000 -0.01157 -0.01105 2.60072 R4 2.08497 -0.00008 0.00000 0.00035 0.00035 2.08532 R5 2.56374 0.00140 0.00000 0.02324 0.02326 2.58700 R6 2.07241 -0.00002 0.00000 0.00056 0.00056 2.07297 R7 2.07349 0.00045 0.00000 0.00182 0.00182 2.07531 R8 4.63286 0.00154 0.00000 -0.24220 -0.24249 4.39037 R9 2.08831 0.00023 0.00000 -0.00292 -0.00292 2.08540 R10 2.08614 0.00026 0.00000 -0.00450 -0.00450 2.08164 R11 3.65462 0.02087 0.00000 0.06615 0.06612 3.72074 R12 2.08907 0.00010 0.00000 -0.00496 -0.00496 2.08411 R13 2.08915 -0.00040 0.00000 -0.00533 -0.00533 2.08382 R14 2.60291 -0.00883 0.00000 -0.02307 -0.02357 2.57934 R15 2.07185 -0.00033 0.00000 -0.00162 -0.00162 2.07023 R16 2.06955 -0.00009 0.00000 -0.00130 -0.00130 2.06825 A1 2.05890 -0.00044 0.00000 0.00277 0.00257 2.06148 A2 2.08410 0.00126 0.00000 0.00274 0.00251 2.08661 A3 2.12580 -0.00086 0.00000 -0.00916 -0.00893 2.11687 A4 2.05331 -0.00103 0.00000 0.00202 0.00204 2.05535 A5 2.13787 0.00022 0.00000 -0.00920 -0.00952 2.12834 A6 2.08710 0.00079 0.00000 0.00458 0.00456 2.09166 A7 2.12099 0.00002 0.00000 -0.00217 -0.00222 2.11876 A8 2.14544 0.00072 0.00000 -0.00002 -0.00484 2.14060 A9 1.60986 0.00152 0.00000 0.03369 0.03419 1.64405 A10 2.00860 -0.00092 0.00000 -0.00362 0.00012 2.00871 A11 1.99797 -0.00308 0.00000 -0.09226 -0.09307 1.90490 A12 1.22219 0.00295 0.00000 0.09804 0.09930 1.32149 A13 2.09838 0.00046 0.00000 0.00440 0.00390 2.10228 A14 2.07258 -0.00026 0.00000 0.00441 0.00446 2.07704 A15 1.82305 -0.00135 0.00000 -0.01769 -0.01726 1.80579 A16 1.97880 0.00026 0.00000 0.00460 0.00462 1.98342 A17 1.63335 -0.00107 0.00000 -0.01741 -0.01739 1.61596 A18 1.73482 0.00166 0.00000 0.01100 0.01069 1.74551 A19 1.66677 -0.00045 0.00000 -0.02024 -0.01989 1.64688 A20 1.63376 -0.00014 0.00000 -0.00601 -0.00589 1.62787 A21 1.90218 0.00000 0.00000 0.01082 0.01023 1.91241 A22 1.98538 0.00036 0.00000 0.00686 0.00669 1.99207 A23 2.06987 -0.00003 0.00000 0.00120 0.00142 2.07129 A24 2.08540 0.00000 0.00000 0.00019 0.00013 2.08554 A25 1.91406 -0.00006 0.00000 0.01097 0.01025 1.92431 A26 1.35591 0.00174 0.00000 0.05962 0.05986 1.41576 A27 1.52548 -0.00118 0.00000 -0.01772 -0.01746 1.50801 A28 2.11309 0.00002 0.00000 -0.00044 -0.00194 2.11116 A29 2.12646 0.00041 0.00000 -0.00240 -0.00227 2.12419 A30 2.03805 -0.00049 0.00000 -0.00313 -0.00334 2.03471 D1 -0.09957 -0.00024 0.00000 0.02184 0.02179 -0.07778 D2 2.93513 -0.00045 0.00000 -0.00599 -0.00579 2.92935 D3 -3.05857 -0.00019 0.00000 0.04446 0.04415 -3.01442 D4 -0.02387 -0.00039 0.00000 0.01663 0.01657 -0.00730 D5 2.73957 0.00010 0.00000 -0.01580 -0.01586 2.72371 D6 0.16507 -0.00090 0.00000 -0.04327 -0.04325 0.12183 D7 -1.74599 -0.00191 0.00000 -0.04698 -0.04683 -1.79282 D8 -0.58718 -0.00013 0.00000 -0.03875 -0.03854 -0.62572 D9 3.12151 -0.00113 0.00000 -0.06622 -0.06593 3.05558 D10 1.21045 -0.00215 0.00000 -0.06994 -0.06952 1.14093 D11 -3.02088 0.00038 0.00000 0.05329 0.05304 -2.96784 D12 0.26442 0.00212 0.00000 0.10452 0.10443 0.36885 D13 -0.91447 -0.00233 0.00000 -0.03743 -0.03810 -0.95257 D14 0.01182 0.00006 0.00000 0.02476 0.02472 0.03655 D15 -2.98606 0.00180 0.00000 0.07599 0.07612 -2.90994 D16 2.11823 -0.00265 0.00000 -0.06595 -0.06641 2.05182 D17 0.91329 -0.00019 0.00000 0.00945 0.01047 0.92376 D18 -1.16156 -0.00071 0.00000 -0.00666 -0.00601 -1.16757 D19 3.05994 -0.00022 0.00000 0.00179 0.00282 3.06276 D20 3.11849 -0.00045 0.00000 -0.00844 -0.00717 3.11132 D21 1.04365 -0.00097 0.00000 -0.02456 -0.02365 1.02000 D22 -1.01804 -0.00049 0.00000 -0.01611 -0.01482 -1.03286 D23 -1.25741 0.00026 0.00000 0.04314 0.04054 -1.21687 D24 2.95094 -0.00026 0.00000 0.02703 0.02406 2.97499 D25 0.88924 0.00022 0.00000 0.03548 0.03289 0.92214 D26 -3.04175 -0.00012 0.00000 0.01880 0.01882 -3.02293 D27 1.24649 -0.00042 0.00000 0.01495 0.01488 1.26137 D28 -0.89859 -0.00036 0.00000 0.01422 0.01436 -0.88423 D29 -0.90400 -0.00032 0.00000 0.01323 0.01340 -0.89060 D30 -2.89895 -0.00061 0.00000 0.00938 0.00947 -2.88948 D31 1.23915 -0.00056 0.00000 0.00866 0.00895 1.24810 D32 1.09291 -0.00004 0.00000 0.01586 0.01590 1.10881 D33 -0.90204 -0.00033 0.00000 0.01202 0.01197 -0.89008 D34 -3.04713 -0.00028 0.00000 0.01129 0.01145 -3.03568 D35 -0.02972 -0.00055 0.00000 -0.01160 -0.01184 -0.04156 D36 1.49203 0.00153 0.00000 0.06698 0.06664 1.55868 D37 -1.76657 0.00080 0.00000 0.00438 0.00430 -1.76228 D38 1.84888 -0.00113 0.00000 -0.02906 -0.02916 1.81972 D39 -2.91255 0.00095 0.00000 0.04953 0.04932 -2.86323 D40 0.11203 0.00022 0.00000 -0.01307 -0.01302 0.09900 D41 -1.87493 -0.00038 0.00000 -0.01153 -0.01149 -1.88643 D42 -0.35318 0.00169 0.00000 0.06705 0.06699 -0.28619 D43 2.67140 0.00096 0.00000 0.00446 0.00464 2.67604 Item Value Threshold Converged? Maximum Force 0.020871 0.000450 NO RMS Force 0.002658 0.000300 NO Maximum Displacement 0.267159 0.001800 NO RMS Displacement 0.050948 0.001200 NO Predicted change in Energy=-3.573412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666600 -1.220267 -0.229581 2 1 0 0.832885 -1.992871 -0.995708 3 6 0 1.488732 -0.075589 -0.251262 4 1 0 2.308228 -0.045210 -0.989651 5 6 0 1.203010 1.035667 0.495449 6 6 0 -0.462679 -1.274413 0.555169 7 1 0 -0.478289 -0.790692 1.546925 8 1 0 -1.122254 -2.153645 0.482093 9 1 0 1.750820 1.975490 0.354115 10 1 0 0.553190 1.003922 1.380201 11 6 0 -1.634104 0.098567 -0.231841 12 1 0 -2.398637 0.019870 0.559110 13 1 0 -1.848206 -0.507499 -1.127841 14 6 0 -0.943842 1.268942 -0.361443 15 1 0 -0.373904 1.489388 -1.270694 16 1 0 -1.064974 2.090210 0.351794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100690 0.000000 3 C 1.409489 2.158774 0.000000 4 H 2.157176 2.443370 1.103502 0.000000 5 C 2.429536 3.395966 1.368980 2.143671 0.000000 6 C 1.376240 2.144735 2.428068 3.402255 2.848606 7 H 2.156682 3.103126 2.759350 3.841176 2.695914 8 H 2.139550 2.456077 3.416632 4.287159 3.946992 9 H 3.424777 4.290981 2.154553 2.489908 1.096967 10 H 2.747959 3.834572 2.168468 3.130022 1.098207 11 C 2.651898 3.323197 3.127748 4.017079 3.075113 12 H 3.399360 4.112337 3.972083 4.955549 3.742694 13 H 2.763903 3.067905 3.477081 4.184346 3.785017 14 C 2.967671 3.768086 2.781603 3.563369 2.323285 15 H 3.083634 3.695685 2.637766 3.102872 2.410764 16 H 3.780953 4.699913 3.402319 4.211649 2.505284 6 7 8 9 10 6 C 0.000000 7 H 1.103544 0.000000 8 H 1.101557 1.845589 0.000000 9 H 3.937241 3.747463 5.031966 0.000000 10 H 2.627448 2.076628 3.685640 1.852326 0.000000 11 C 1.968932 2.300151 2.417467 3.914574 2.864019 12 H 2.328758 2.306626 2.521755 4.591782 3.218048 13 H 2.310923 3.018483 2.414267 4.616754 3.787001 14 C 2.745969 2.846172 3.529516 2.876184 2.311853 15 H 3.313647 3.626105 4.111445 2.718594 2.849987 16 H 3.424151 3.173662 4.246241 2.818130 2.203655 11 12 13 14 15 11 C 0.000000 12 H 1.102863 0.000000 13 H 1.102711 1.851187 0.000000 14 C 1.364931 2.126976 2.135646 0.000000 15 H 2.145158 3.099549 2.486269 1.095519 0.000000 16 H 2.152018 2.471425 3.090448 1.094469 1.863071 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 0.618457 -1.237777 -0.275202 2 1 0 0.743956 -1.996254 -1.062907 3 6 0 1.478824 -0.121385 -0.285002 4 1 0 2.285092 -0.100379 -1.038133 5 6 0 1.245236 0.979971 0.493817 6 6 0 -0.497315 -1.273202 0.529678 7 1 0 -0.477990 -0.814066 1.532988 8 1 0 -1.187896 -2.127523 0.448063 9 1 0 1.822251 1.903948 0.364754 10 1 0 0.611175 0.948216 1.389929 11 6 0 -1.635308 0.157790 -0.201027 12 1 0 -2.387339 0.085341 0.602407 13 1 0 -1.886597 -0.418194 -1.107155 14 6 0 -0.907824 1.307004 -0.315525 15 1 0 -0.347566 1.530607 -1.230006 16 1 0 -0.987512 2.113892 0.419623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627798 3.7053585 2.4385182 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 142.3434078245 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=883512. SCF Done: E(RAM1) = 0.116163700795 A.U. after 14 cycles Convg = 0.4786D-08 -V/T = 1.0054 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 0.003220181 0.002174917 -0.003586085 2 1 0.001428884 -0.000697784 0.000309345 3 6 0.000643089 0.003749875 0.003310857 4 1 -0.000723231 0.000134494 0.000328580 5 6 -0.000664405 -0.005803980 -0.002276294 6 6 0.005670530 -0.013367877 0.010188436 7 1 -0.000128188 0.000880446 0.000608340 8 1 -0.000890824 -0.000952360 -0.000068235 9 1 -0.000709360 -0.000303762 -0.000960586 10 1 0.003485660 -0.000621556 0.002782447 11 6 -0.015748412 0.004242972 -0.006170939 12 1 -0.001377311 -0.001040773 0.001134688 13 1 0.000910314 -0.001505571 -0.000813338 14 6 0.006950222 0.008360308 -0.002943266 15 1 -0.002322242 0.003083033 -0.002643088 16 1 0.000255094 0.001667618 0.000799137 ------------------------------------------------------------------- Cartesian Forces: Max 0.015748412 RMS 0.004329294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016079209 RMS 0.002589376 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02687 0.00279 0.01720 0.01981 0.02159 Eigenvalues --- 0.02198 0.02949 0.03539 0.03866 0.04418 Eigenvalues --- 0.04823 0.05118 0.05698 0.06714 0.07464 Eigenvalues --- 0.07897 0.08264 0.08599 0.08967 0.09290 Eigenvalues --- 0.09728 0.11153 0.15685 0.15912 0.19478 Eigenvalues --- 0.19902 0.20949 0.29095 0.31129 0.31239 Eigenvalues --- 0.31414 0.33363 0.33727 0.33870 0.33990 Eigenvalues --- 0.34097 0.34153 0.34220 0.36539 0.41283 Eigenvalues --- 0.46623 0.55838 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D36 D40 1 -0.33143 -0.28088 0.28032 0.21677 0.20359 D38 D8 D21 D12 D22 1 0.19147 -0.17302 -0.15930 0.15127 -0.14604 RFO step: Lambda0=1.629295890D-04 Lambda=-7.79825794D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.04975662 RMS(Int)= 0.00206093 Iteration 2 RMS(Cart)= 0.00174475 RMS(Int)= 0.00120931 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00120931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08000 0.00049 0.00000 0.00144 0.00144 2.08144 R2 2.66355 0.00014 0.00000 -0.01095 -0.01033 2.65322 R3 2.60072 0.00530 0.00000 0.01045 0.01108 2.61180 R4 2.08532 -0.00075 0.00000 -0.00353 -0.00353 2.08178 R5 2.58700 -0.00456 0.00000 -0.00992 -0.00990 2.57710 R6 2.07297 -0.00049 0.00000 -0.00271 -0.00271 2.07025 R7 2.07531 0.00020 0.00000 0.00012 0.00012 2.07544 R8 4.39037 0.00395 0.00000 -0.18923 -0.18942 4.20096 R9 2.08540 0.00093 0.00000 -0.00290 -0.00290 2.08250 R10 2.08164 0.00130 0.00000 -0.00217 -0.00217 2.07947 R11 3.72074 0.01608 0.00000 0.11624 0.11601 3.83675 R12 2.08411 0.00184 0.00000 0.00044 0.00044 2.08455 R13 2.08382 0.00131 0.00000 -0.00118 -0.00118 2.08264 R14 2.57934 0.01223 0.00000 0.03621 0.03556 2.61491 R15 2.07023 0.00161 0.00000 0.00494 0.00494 2.07517 R16 2.06825 0.00174 0.00000 0.00508 0.00508 2.07333 A1 2.06148 -0.00071 0.00000 -0.00445 -0.00461 2.05686 A2 2.08661 0.00085 0.00000 -0.00009 -0.00028 2.08633 A3 2.11687 -0.00002 0.00000 0.00461 0.00502 2.12190 A4 2.05535 -0.00072 0.00000 0.00555 0.00561 2.06096 A5 2.12834 0.00167 0.00000 -0.00730 -0.00764 2.12070 A6 2.09166 -0.00090 0.00000 -0.00146 -0.00148 2.09018 A7 2.11876 -0.00058 0.00000 -0.00656 -0.00666 2.11211 A8 2.14060 0.00054 0.00000 -0.00918 -0.01587 2.12473 A9 1.64405 0.00275 0.00000 0.03723 0.03796 1.68201 A10 2.00871 -0.00045 0.00000 0.00377 0.00793 2.01664 A11 1.90490 -0.00336 0.00000 -0.09809 -0.09877 1.80613 A12 1.32149 0.00321 0.00000 0.12425 0.12575 1.44724 A13 2.10228 -0.00037 0.00000 0.01007 0.00904 2.11131 A14 2.07704 0.00084 0.00000 0.00911 0.00883 2.08587 A15 1.80579 -0.00157 0.00000 -0.02290 -0.02263 1.78316 A16 1.98342 -0.00004 0.00000 0.00928 0.00885 1.99227 A17 1.61596 -0.00014 0.00000 -0.03086 -0.03068 1.58528 A18 1.74551 0.00092 0.00000 -0.00127 -0.00144 1.74407 A19 1.64688 -0.00082 0.00000 -0.03393 -0.03318 1.61370 A20 1.62787 0.00084 0.00000 -0.02646 -0.02619 1.60168 A21 1.91241 -0.00121 0.00000 0.00199 0.00111 1.91351 A22 1.99207 -0.00029 0.00000 0.00653 0.00543 1.99750 A23 2.07129 0.00132 0.00000 0.01369 0.01348 2.08476 A24 2.08554 -0.00040 0.00000 0.01034 0.00995 2.09549 A25 1.92431 -0.00228 0.00000 -0.00091 -0.00184 1.92247 A26 1.41576 0.00215 0.00000 0.08372 0.08412 1.49988 A27 1.50801 0.00112 0.00000 -0.00466 -0.00439 1.50362 A28 2.11116 0.00008 0.00000 0.00209 0.00010 2.11126 A29 2.12419 0.00029 0.00000 -0.00195 -0.00209 2.12210 A30 2.03471 -0.00054 0.00000 -0.01406 -0.01551 2.01920 D1 -0.07778 0.00025 0.00000 0.03601 0.03594 -0.04184 D2 2.92935 0.00056 0.00000 0.00851 0.00869 2.93803 D3 -3.01442 -0.00050 0.00000 0.03564 0.03527 -2.97915 D4 -0.00730 -0.00019 0.00000 0.00813 0.00802 0.00072 D5 2.72371 0.00016 0.00000 -0.01118 -0.01109 2.71262 D6 0.12183 -0.00070 0.00000 -0.07274 -0.07287 0.04895 D7 -1.79282 -0.00115 0.00000 -0.05985 -0.05973 -1.85255 D8 -0.62572 0.00074 0.00000 -0.01129 -0.01090 -0.63662 D9 3.05558 -0.00012 0.00000 -0.07284 -0.07268 2.98290 D10 1.14093 -0.00057 0.00000 -0.05996 -0.05954 1.08139 D11 -2.96784 -0.00081 0.00000 0.05051 0.05008 -2.91776 D12 0.36885 0.00235 0.00000 0.12665 0.12603 0.49488 D13 -0.95257 -0.00320 0.00000 -0.04603 -0.04653 -0.99910 D14 0.03655 -0.00048 0.00000 0.02296 0.02290 0.05945 D15 -2.90994 0.00269 0.00000 0.09910 0.09885 -2.81109 D16 2.05182 -0.00286 0.00000 -0.07358 -0.07371 1.97812 D17 0.92376 -0.00001 0.00000 0.02880 0.03016 0.95392 D18 -1.16757 -0.00075 0.00000 -0.00151 -0.00014 -1.16771 D19 3.06276 0.00037 0.00000 0.02469 0.02589 3.08866 D20 3.11132 -0.00047 0.00000 0.00632 0.00770 3.11902 D21 1.02000 -0.00120 0.00000 -0.02398 -0.02260 0.99740 D22 -1.03286 -0.00009 0.00000 0.00222 0.00344 -1.02943 D23 -1.21687 0.00037 0.00000 0.05724 0.05372 -1.16315 D24 2.97499 -0.00036 0.00000 0.02694 0.02342 2.99841 D25 0.92214 0.00075 0.00000 0.05314 0.04945 0.97159 D26 -3.02293 0.00048 0.00000 0.04094 0.04097 -2.98196 D27 1.26137 0.00076 0.00000 0.04057 0.04026 1.30163 D28 -0.88423 0.00118 0.00000 0.04077 0.04087 -0.84336 D29 -0.89060 -0.00027 0.00000 0.03721 0.03754 -0.85306 D30 -2.88948 0.00001 0.00000 0.03685 0.03684 -2.85265 D31 1.24810 0.00043 0.00000 0.03705 0.03745 1.28555 D32 1.10881 -0.00022 0.00000 0.03992 0.04007 1.14888 D33 -0.89008 0.00006 0.00000 0.03956 0.03936 -0.85071 D34 -3.03568 0.00047 0.00000 0.03976 0.03998 -2.99570 D35 -0.04156 0.00081 0.00000 -0.02626 -0.02676 -0.06832 D36 1.55868 0.00209 0.00000 0.07685 0.07634 1.63502 D37 -1.76228 0.00082 0.00000 -0.01884 -0.01901 -1.78128 D38 1.81972 -0.00033 0.00000 -0.06032 -0.06071 1.75901 D39 -2.86323 0.00095 0.00000 0.04280 0.04239 -2.82083 D40 0.09900 -0.00032 0.00000 -0.05289 -0.05295 0.04605 D41 -1.88643 0.00080 0.00000 0.00036 0.00041 -1.88602 D42 -0.28619 0.00208 0.00000 0.10348 0.10351 -0.18268 D43 2.67604 0.00080 0.00000 0.00779 0.00817 2.68421 Item Value Threshold Converged? Maximum Force 0.016079 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.230982 0.001800 NO RMS Displacement 0.049509 0.001200 NO Predicted change in Energy=-3.857442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683711 -1.241113 -0.209240 2 1 0 0.883132 -2.020464 -0.961595 3 6 0 1.469012 -0.077823 -0.245888 4 1 0 2.271765 -0.017491 -0.997913 5 6 0 1.142617 1.025756 0.485802 6 6 0 -0.455783 -1.320833 0.568840 7 1 0 -0.502948 -0.834970 1.556838 8 1 0 -1.126916 -2.186086 0.460170 9 1 0 1.628589 1.989944 0.300436 10 1 0 0.586789 0.949308 1.429950 11 6 0 -1.624819 0.131977 -0.234217 12 1 0 -2.366564 0.050282 0.578161 13 1 0 -1.846532 -0.487562 -1.118303 14 6 0 -0.890823 1.297053 -0.370627 15 1 0 -0.377611 1.534592 -1.311945 16 1 0 -0.997042 2.129300 0.336367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101451 0.000000 3 C 1.404025 2.151591 0.000000 4 H 2.154338 2.437523 1.101632 0.000000 5 C 2.415031 3.382565 1.363742 2.136527 0.000000 6 C 1.382103 2.150444 2.431808 3.404839 2.840467 7 H 2.166135 3.109521 2.776998 3.859282 2.705051 8 H 2.149291 2.467618 3.417914 4.287172 3.932857 9 H 3.404746 4.269871 2.144667 2.475719 1.095531 10 H 2.737569 3.824507 2.154472 3.109399 1.098273 11 C 2.686133 3.384066 3.100959 3.973530 2.995993 12 H 3.404684 4.149622 3.925189 4.899255 3.643409 13 H 2.792197 3.134552 3.452800 4.146786 3.714605 14 C 2.991236 3.808160 2.733984 3.481879 2.223050 15 H 3.169685 3.788225 2.673271 3.086547 2.408714 16 H 3.805562 4.737119 3.360333 4.132083 2.412111 6 7 8 9 10 6 C 0.000000 7 H 1.102010 0.000000 8 H 1.100406 1.848657 0.000000 9 H 3.921465 3.755281 5.005752 0.000000 10 H 2.642348 2.094582 3.702426 1.855822 0.000000 11 C 2.030321 2.324104 2.470525 3.784516 2.885948 12 H 2.351835 2.283537 2.559685 4.449794 3.202512 13 H 2.339867 3.013684 2.427840 4.497480 3.805160 14 C 2.815171 2.900188 3.588624 2.697751 2.355067 15 H 3.420076 3.722963 4.188711 2.613801 2.964897 16 H 3.500060 3.243543 4.319114 2.629572 2.257615 11 12 13 14 15 11 C 0.000000 12 H 1.103095 0.000000 13 H 1.102085 1.854103 0.000000 14 C 1.383749 2.152312 2.158066 0.000000 15 H 2.164338 3.119554 2.506858 1.098131 0.000000 16 H 2.170016 2.501274 3.112180 1.097159 1.858576 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 0.744418 -1.190165 -0.283103 2 1 0 0.972839 -1.921522 -1.074390 3 6 0 1.464359 0.015208 -0.276374 4 1 0 2.249342 0.154684 -1.036599 5 6 0 1.091132 1.063887 0.511512 6 6 0 -0.375240 -1.368805 0.507254 7 1 0 -0.431528 -0.932693 1.517732 8 1 0 -0.999995 -2.263859 0.367786 9 1 0 1.520489 2.061034 0.364751 10 1 0 0.556911 0.913068 1.459175 11 6 0 -1.635630 0.052869 -0.208612 12 1 0 -2.357484 -0.107343 0.609970 13 1 0 -1.838672 -0.536260 -1.117619 14 6 0 -0.968754 1.261819 -0.300672 15 1 0 -0.485811 1.570821 -1.237250 16 1 0 -1.107802 2.053193 0.446421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457679 3.8116568 2.4500956 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 142.3199324980 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=883512. SCF Done: E(RAM1) = 0.113351562204 A.U. after 14 cycles Convg = 0.9674D-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 -0.000756024 -0.000396518 -0.001110401 2 1 0.000493138 -0.000668189 0.000511954 3 6 0.001993304 -0.009082153 -0.004434504 4 1 0.000300823 -0.000398146 -0.000988067 5 6 -0.003677364 0.006172684 0.005683317 6 6 0.005910022 -0.006582606 0.003351783 7 1 0.000546665 0.000458815 0.000410028 8 1 0.000272407 -0.000966752 0.000259436 9 1 0.000885098 0.001213760 0.000438728 10 1 0.001316594 0.000702867 0.002400917 11 6 -0.001427643 0.012829917 -0.004229366 12 1 -0.000056323 0.000814681 -0.000556841 13 1 0.000928450 0.000821565 -0.000347662 14 6 -0.002007865 -0.005638388 -0.000325512 15 1 -0.003013412 0.000717816 -0.001172861 16 1 -0.001707869 0.000000649 0.000109049 ------------------------------------------------------------------- Cartesian Forces: Max 0.012829917 RMS 0.003331891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011034205 RMS 0.002000645 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02681 0.00525 0.01765 0.01997 0.02168 Eigenvalues --- 0.02202 0.03020 0.03498 0.04005 0.04366 Eigenvalues --- 0.04795 0.05341 0.05901 0.06776 0.07389 Eigenvalues --- 0.07955 0.08266 0.08644 0.08783 0.09270 Eigenvalues --- 0.09725 0.11058 0.15678 0.15861 0.19526 Eigenvalues --- 0.20004 0.20972 0.29106 0.31130 0.31240 Eigenvalues --- 0.31415 0.33364 0.33740 0.33870 0.34025 Eigenvalues --- 0.34103 0.34156 0.34253 0.36686 0.42556 Eigenvalues --- 0.46689 0.55841 Eigenvectors required to have negative eigenvalues: R11 D39 R8 D36 D40 1 -0.33623 0.28195 -0.27201 0.21244 0.20610 D38 D8 D21 D5 D12 1 0.19678 -0.17405 -0.15130 -0.14818 0.14485 RFO step: Lambda0=8.910880533D-05 Lambda=-3.48912448D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.831 Iteration 1 RMS(Cart)= 0.04910371 RMS(Int)= 0.00197938 Iteration 2 RMS(Cart)= 0.00176630 RMS(Int)= 0.00113743 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00113743 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08144 0.00021 0.00000 0.00141 0.00141 2.08285 R2 2.65322 -0.00118 0.00000 -0.01298 -0.01217 2.64105 R3 2.61180 -0.00108 0.00000 -0.00452 -0.00381 2.60799 R4 2.08178 0.00087 0.00000 0.00214 0.00214 2.08392 R5 2.57710 0.01103 0.00000 0.04609 0.04621 2.62331 R6 2.07025 0.00139 0.00000 0.00449 0.00449 2.07474 R7 2.07544 0.00135 0.00000 0.00558 0.00558 2.08102 R8 4.20096 0.00339 0.00000 -0.18434 -0.18452 4.01643 R9 2.08250 0.00055 0.00000 -0.00293 -0.00293 2.07957 R10 2.07947 0.00057 0.00000 -0.00278 -0.00278 2.07668 R11 3.83675 0.01040 0.00000 0.11873 0.11838 3.95513 R12 2.08455 -0.00043 0.00000 -0.00713 -0.00713 2.07741 R13 2.08264 -0.00037 0.00000 -0.00666 -0.00666 2.07598 R14 2.61491 -0.00748 0.00000 -0.02677 -0.02760 2.58731 R15 2.07517 -0.00025 0.00000 0.00002 0.00002 2.07519 R16 2.07333 0.00024 0.00000 0.00218 0.00218 2.07551 A1 2.05686 0.00051 0.00000 0.00621 0.00599 2.06285 A2 2.08633 0.00052 0.00000 0.00142 0.00118 2.08751 A3 2.12190 -0.00102 0.00000 -0.00585 -0.00536 2.11653 A4 2.06096 -0.00040 0.00000 0.00271 0.00280 2.06376 A5 2.12070 -0.00035 0.00000 -0.01106 -0.01129 2.10941 A6 2.09018 0.00072 0.00000 0.00492 0.00485 2.09503 A7 2.11211 0.00021 0.00000 -0.00425 -0.00423 2.10787 A8 2.12473 0.00015 0.00000 -0.01314 -0.01910 2.10563 A9 1.68201 -0.00022 0.00000 0.03059 0.03080 1.71281 A10 2.01664 -0.00072 0.00000 -0.00326 -0.00115 2.01549 A11 1.80613 -0.00030 0.00000 -0.07524 -0.07554 1.73059 A12 1.44724 0.00195 0.00000 0.12484 0.12600 1.57323 A13 2.11131 0.00055 0.00000 0.00819 0.00733 2.11865 A14 2.08587 -0.00098 0.00000 0.00038 0.00039 2.08625 A15 1.78316 -0.00037 0.00000 -0.01725 -0.01681 1.76635 A16 1.99227 0.00023 0.00000 0.01029 0.01015 2.00242 A17 1.58528 -0.00061 0.00000 -0.03015 -0.02998 1.55530 A18 1.74407 0.00156 0.00000 0.00690 0.00649 1.75057 A19 1.61370 0.00005 0.00000 -0.02448 -0.02375 1.58994 A20 1.60168 -0.00094 0.00000 -0.02330 -0.02296 1.57872 A21 1.91351 0.00189 0.00000 0.01226 0.01105 1.92457 A22 1.99750 0.00067 0.00000 0.01378 0.01318 2.01068 A23 2.08476 -0.00113 0.00000 -0.00094 -0.00069 2.08408 A24 2.09549 -0.00001 0.00000 0.00425 0.00410 2.09959 A25 1.92247 -0.00079 0.00000 -0.00317 -0.00387 1.91859 A26 1.49988 0.00238 0.00000 0.10578 0.10661 1.60649 A27 1.50362 0.00048 0.00000 0.02193 0.02244 1.52606 A28 2.11126 -0.00071 0.00000 -0.01149 -0.01490 2.09636 A29 2.12210 -0.00042 0.00000 -0.01512 -0.01605 2.10605 A30 2.01920 0.00065 0.00000 -0.00585 -0.01022 2.00899 D1 -0.04184 -0.00012 0.00000 0.04679 0.04662 0.00479 D2 2.93803 -0.00022 0.00000 0.02304 0.02330 2.96133 D3 -2.97915 -0.00023 0.00000 0.03668 0.03607 -2.94308 D4 0.00072 -0.00034 0.00000 0.01293 0.01275 0.01347 D5 2.71262 -0.00054 0.00000 -0.03123 -0.03128 2.68135 D6 0.04895 -0.00009 0.00000 -0.07908 -0.07911 -0.03016 D7 -1.85255 -0.00134 0.00000 -0.07609 -0.07595 -1.92850 D8 -0.63662 -0.00042 0.00000 -0.02043 -0.02004 -0.65666 D9 2.98290 0.00002 0.00000 -0.06828 -0.06788 2.91502 D10 1.08139 -0.00122 0.00000 -0.06529 -0.06472 1.01667 D11 -2.91776 -0.00054 0.00000 0.02370 0.02328 -2.89448 D12 0.49488 0.00118 0.00000 0.11658 0.11560 0.61048 D13 -0.99910 -0.00098 0.00000 -0.04830 -0.04890 -1.04800 D14 0.05945 -0.00075 0.00000 -0.00067 -0.00068 0.05878 D15 -2.81109 0.00097 0.00000 0.09221 0.09164 -2.71945 D16 1.97812 -0.00119 0.00000 -0.07267 -0.07286 1.90526 D17 0.95392 -0.00001 0.00000 0.03218 0.03339 0.98731 D18 -1.16771 -0.00006 0.00000 0.00405 0.00552 -1.16219 D19 3.08866 -0.00040 0.00000 0.02402 0.02435 3.11301 D20 3.11902 0.00005 0.00000 0.01646 0.01731 3.13633 D21 0.99740 0.00000 0.00000 -0.01167 -0.01056 0.98684 D22 -1.02943 -0.00034 0.00000 0.00830 0.00827 -1.02115 D23 -1.16315 -0.00029 0.00000 0.04092 0.03838 -1.12477 D24 2.99841 -0.00033 0.00000 0.01279 0.01051 3.00892 D25 0.97159 -0.00067 0.00000 0.03276 0.02934 1.00093 D26 -2.98196 -0.00053 0.00000 0.03795 0.03807 -2.94389 D27 1.30163 -0.00115 0.00000 0.02688 0.02672 1.32835 D28 -0.84336 -0.00122 0.00000 0.02931 0.02959 -0.81376 D29 -0.85306 -0.00017 0.00000 0.03587 0.03617 -0.81689 D30 -2.85265 -0.00079 0.00000 0.02480 0.02482 -2.82783 D31 1.28555 -0.00087 0.00000 0.02723 0.02769 1.31324 D32 1.14888 0.00009 0.00000 0.04102 0.04115 1.19003 D33 -0.85071 -0.00053 0.00000 0.02995 0.02980 -0.82091 D34 -2.99570 -0.00061 0.00000 0.03238 0.03267 -2.96302 D35 -0.06832 -0.00109 0.00000 -0.03333 -0.03365 -0.10197 D36 1.63502 0.00104 0.00000 0.09166 0.09076 1.72578 D37 -1.78128 -0.00098 0.00000 -0.05190 -0.05185 -1.83313 D38 1.75901 -0.00034 0.00000 -0.05634 -0.05647 1.70254 D39 -2.82083 0.00180 0.00000 0.06865 0.06794 -2.75289 D40 0.04605 -0.00022 0.00000 -0.07491 -0.07467 -0.02862 D41 -1.88602 -0.00119 0.00000 -0.01447 -0.01427 -1.90029 D42 -0.18268 0.00094 0.00000 0.11052 0.11014 -0.07254 D43 2.68421 -0.00108 0.00000 -0.03304 -0.03247 2.65174 Item Value Threshold Converged? Maximum Force 0.011034 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.218572 0.001800 NO RMS Displacement 0.048693 0.001200 NO Predicted change in Energy=-1.984564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701544 -1.274403 -0.194840 2 1 0 0.932928 -2.071870 -0.919651 3 6 0 1.450225 -0.095507 -0.248846 4 1 0 2.237058 -0.011710 -1.016937 5 6 0 1.074564 1.020879 0.485756 6 6 0 -0.440433 -1.363113 0.575002 7 1 0 -0.508240 -0.873764 1.558339 8 1 0 -1.122051 -2.213988 0.436943 9 1 0 1.512926 2.005258 0.275438 10 1 0 0.614769 0.909746 1.480211 11 6 0 -1.598741 0.179768 -0.236382 12 1 0 -2.316327 0.105835 0.593141 13 1 0 -1.829942 -0.442367 -1.111783 14 6 0 -0.846248 1.315126 -0.375200 15 1 0 -0.412862 1.572996 -1.350698 16 1 0 -0.972595 2.158984 0.316345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102199 0.000000 3 C 1.397582 2.150252 0.000000 4 H 2.151288 2.440181 1.102765 0.000000 5 C 2.422948 3.400048 1.388193 2.162341 0.000000 6 C 1.380086 2.149987 2.420773 3.395515 2.826058 7 H 2.167424 3.106905 2.776183 3.861586 2.691724 8 H 2.146502 2.466472 3.402187 4.271699 3.910482 9 H 3.411111 4.288077 2.166107 2.502550 1.097905 10 H 2.753876 3.840651 2.167525 3.117155 1.101229 11 C 2.721701 3.456311 3.061394 3.919093 2.894048 12 H 3.410794 4.193876 3.864764 4.831096 3.513827 13 H 2.818065 3.213355 3.409468 4.090838 3.623448 14 C 3.022226 3.864407 2.698081 3.417469 2.125404 15 H 3.268882 3.909220 2.732960 3.105602 2.426897 16 H 3.853855 4.801961 3.357414 4.097734 2.348370 6 7 8 9 10 6 C 0.000000 7 H 1.100460 0.000000 8 H 1.098932 1.852159 0.000000 9 H 3.905288 3.744291 4.977070 0.000000 10 H 2.664347 2.109066 3.723260 1.859654 0.000000 11 C 2.092966 2.349500 2.531930 3.643741 2.894683 12 H 2.382670 2.271652 2.613862 4.286248 3.166147 13 H 2.371445 3.010408 2.457296 4.369212 3.810939 14 C 2.870633 2.940079 3.631844 2.542698 2.396133 15 H 3.511384 3.802398 4.247335 2.557308 3.083824 16 H 3.571452 3.309945 4.377187 2.490606 2.331288 11 12 13 14 15 11 C 0.000000 12 H 1.099320 0.000000 13 H 1.098559 1.855765 0.000000 14 C 1.369144 2.135697 2.144526 0.000000 15 H 2.142217 3.090995 2.475254 1.098142 0.000000 16 H 2.148223 2.469343 3.088952 1.098315 1.853569 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 1.183119 -0.813297 -0.284493 2 1 0 1.719324 -1.386500 -1.058292 3 6 0 1.325382 0.576995 -0.275298 4 1 0 1.964056 1.041341 -1.045083 5 6 0 0.518337 1.370064 0.528942 6 6 0 0.229039 -1.440883 0.490430 7 1 0 -0.014180 -1.082456 1.502055 8 1 0 -0.006381 -2.498782 0.308550 9 1 0 0.464084 2.455575 0.373642 10 1 0 0.192546 1.016381 1.519635 11 6 0 -1.524005 -0.540794 -0.214680 12 1 0 -2.102918 -0.968391 0.616298 13 1 0 -1.485148 -1.156796 -1.123451 14 6 0 -1.361993 0.816485 -0.292796 15 1 0 -1.124539 1.288488 -1.255472 16 1 0 -1.826126 1.479715 0.449499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4021317 3.8731239 2.4654741 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 142.3862088467 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=883512. SCF Done: E(RAM1) = 0.112465620196 A.U. after 14 cycles Convg = 0.9883D-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 0.004122767 0.002223622 -0.003268395 2 1 0.000011090 -0.000024018 0.000084623 3 6 -0.001350798 0.004125096 0.003210929 4 1 -0.000478379 0.000559765 0.001048400 5 6 -0.001077883 -0.005901531 -0.005876646 6 6 -0.003390079 -0.001513606 0.002631180 7 1 0.000503541 0.000242267 0.000513781 8 1 0.000061157 -0.001221312 0.001027504 9 1 0.002511801 -0.000979703 0.001066069 10 1 0.000256024 0.000787935 -0.000658314 11 6 -0.008681259 -0.012737392 0.001728078 12 1 -0.002070639 -0.000617853 0.000693992 13 1 -0.000393435 -0.000828026 -0.001361014 14 6 0.011096679 0.013314887 -0.000266726 15 1 0.000532421 0.000785077 -0.001318280 16 1 -0.001653007 0.001784793 0.000744817 ------------------------------------------------------------------- Cartesian Forces: Max 0.013314887 RMS 0.003887340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017764216 RMS 0.002261696 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02848 0.00480 0.01777 0.02014 0.02168 Eigenvalues --- 0.02215 0.03114 0.03487 0.04237 0.04302 Eigenvalues --- 0.04766 0.05657 0.06065 0.06810 0.07360 Eigenvalues --- 0.07968 0.08304 0.08608 0.08751 0.09172 Eigenvalues --- 0.09799 0.11113 0.15676 0.15829 0.19567 Eigenvalues --- 0.20042 0.21072 0.29162 0.31130 0.31240 Eigenvalues --- 0.31415 0.33367 0.33753 0.33870 0.34053 Eigenvalues --- 0.34131 0.34155 0.34368 0.36884 0.44037 Eigenvalues --- 0.46681 0.55859 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D36 A12 1 -0.34545 -0.29526 0.29172 0.22937 0.17746 D8 D38 D12 D40 D5 1 -0.17467 0.17434 0.17373 0.17079 -0.16062 RFO step: Lambda0=1.316097213D-04 Lambda=-1.61956131D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02080301 RMS(Int)= 0.00046338 Iteration 2 RMS(Cart)= 0.00036473 RMS(Int)= 0.00024537 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08285 -0.00004 0.00000 -0.00047 -0.00047 2.08238 R2 2.64105 -0.00014 0.00000 -0.00211 -0.00206 2.63899 R3 2.60799 0.00505 0.00000 0.00104 0.00101 2.60900 R4 2.08392 -0.00103 0.00000 -0.00439 -0.00439 2.07954 R5 2.62331 -0.00637 0.00000 -0.01962 -0.01954 2.60376 R6 2.07474 -0.00008 0.00000 0.00023 0.00023 2.07497 R7 2.08102 -0.00078 0.00000 -0.00184 -0.00184 2.07918 R8 4.01643 -0.00016 0.00000 -0.08851 -0.08854 3.92789 R9 2.07957 0.00054 0.00000 -0.00190 -0.00190 2.07766 R10 2.07668 0.00078 0.00000 -0.00040 -0.00040 2.07628 R11 3.95513 0.00115 0.00000 0.08165 0.08165 4.03678 R12 2.07741 0.00192 0.00000 0.00263 0.00263 2.08005 R13 2.07598 0.00164 0.00000 0.00151 0.00151 2.07748 R14 2.58731 0.01776 0.00000 0.04325 0.04321 2.63052 R15 2.07519 0.00157 0.00000 0.00562 0.00562 2.08081 R16 2.07551 0.00203 0.00000 0.00778 0.00778 2.08329 A1 2.06285 -0.00024 0.00000 -0.00021 -0.00043 2.06242 A2 2.08751 -0.00035 0.00000 0.00071 0.00050 2.08801 A3 2.11653 0.00080 0.00000 0.00411 0.00420 2.12074 A4 2.06376 0.00019 0.00000 0.00446 0.00430 2.06806 A5 2.10941 0.00166 0.00000 0.00134 0.00164 2.11105 A6 2.09503 -0.00168 0.00000 -0.00541 -0.00556 2.08948 A7 2.10787 -0.00083 0.00000 -0.01379 -0.01476 2.09311 A8 2.10563 0.00017 0.00000 -0.00136 -0.00199 2.10365 A9 1.71281 0.00164 0.00000 0.02032 0.02028 1.73310 A10 2.01549 -0.00004 0.00000 -0.00800 -0.00885 2.00664 A11 1.73059 0.00067 0.00000 0.02857 0.02884 1.75943 A12 1.57323 -0.00031 0.00000 0.01772 0.01768 1.59091 A13 2.11865 -0.00086 0.00000 0.00272 0.00235 2.12100 A14 2.08625 0.00069 0.00000 0.00712 0.00698 2.09323 A15 1.76635 -0.00069 0.00000 -0.01427 -0.01423 1.75212 A16 2.00242 -0.00013 0.00000 0.00393 0.00380 2.00621 A17 1.55530 0.00093 0.00000 -0.02142 -0.02150 1.53380 A18 1.75057 0.00046 0.00000 0.00217 0.00227 1.75284 A19 1.58994 0.00050 0.00000 -0.01153 -0.01138 1.57856 A20 1.57872 0.00114 0.00000 -0.02107 -0.02085 1.55786 A21 1.92457 -0.00181 0.00000 -0.01358 -0.01373 1.91083 A22 2.01068 -0.00043 0.00000 0.00247 0.00204 2.01271 A23 2.08408 0.00110 0.00000 0.01073 0.01039 2.09447 A24 2.09959 -0.00058 0.00000 0.00714 0.00671 2.10630 A25 1.91859 -0.00169 0.00000 0.00147 0.00128 1.91988 A26 1.60649 0.00007 0.00000 0.02066 0.02077 1.62726 A27 1.52606 0.00209 0.00000 0.03575 0.03604 1.56210 A28 2.09636 0.00008 0.00000 -0.00496 -0.00524 2.09112 A29 2.10605 -0.00013 0.00000 -0.01087 -0.01146 2.09459 A30 2.00899 -0.00008 0.00000 -0.00716 -0.00813 2.00086 D1 0.00479 -0.00030 0.00000 0.00769 0.00769 0.01247 D2 2.96133 0.00056 0.00000 0.00950 0.00943 2.97077 D3 -2.94308 -0.00151 0.00000 -0.01948 -0.01943 -2.96252 D4 0.01347 -0.00065 0.00000 -0.01767 -0.01769 -0.00422 D5 2.68135 -0.00040 0.00000 -0.00492 -0.00490 2.67645 D6 -0.03016 0.00043 0.00000 -0.04296 -0.04302 -0.07317 D7 -1.92850 0.00005 0.00000 -0.03897 -0.03904 -1.96754 D8 -0.65666 0.00084 0.00000 0.02253 0.02252 -0.63414 D9 2.91502 0.00167 0.00000 -0.01551 -0.01560 2.89942 D10 1.01667 0.00129 0.00000 -0.01152 -0.01162 1.00505 D11 -2.89448 -0.00281 0.00000 -0.05939 -0.05905 -2.95353 D12 0.61048 -0.00052 0.00000 0.01706 0.01698 0.62746 D13 -1.04800 -0.00119 0.00000 -0.01590 -0.01586 -1.06385 D14 0.05878 -0.00173 0.00000 -0.05649 -0.05623 0.00254 D15 -2.71945 0.00055 0.00000 0.01996 0.01980 -2.69965 D16 1.90526 -0.00011 0.00000 -0.01301 -0.01304 1.89222 D17 0.98731 -0.00041 0.00000 0.02182 0.02187 1.00918 D18 -1.16219 -0.00005 0.00000 0.01743 0.01762 -1.14457 D19 3.11301 -0.00001 0.00000 0.02461 0.02454 3.13754 D20 3.13633 -0.00063 0.00000 0.02103 0.02112 -3.12573 D21 0.98684 -0.00027 0.00000 0.01664 0.01687 1.00371 D22 -1.02115 -0.00023 0.00000 0.02383 0.02379 -0.99736 D23 -1.12477 -0.00067 0.00000 0.01841 0.01846 -1.10631 D24 3.00892 -0.00031 0.00000 0.01402 0.01421 3.02312 D25 1.00093 -0.00027 0.00000 0.02120 0.02113 1.02206 D26 -2.94389 0.00026 0.00000 0.02303 0.02294 -2.92095 D27 1.32835 0.00065 0.00000 0.02129 0.02123 1.34958 D28 -0.81376 0.00123 0.00000 0.02618 0.02599 -0.78778 D29 -0.81689 -0.00048 0.00000 0.01953 0.01963 -0.79726 D30 -2.82783 -0.00009 0.00000 0.01778 0.01792 -2.80991 D31 1.31324 0.00048 0.00000 0.02268 0.02267 1.33591 D32 1.19003 -0.00041 0.00000 0.01954 0.01954 1.20958 D33 -0.82091 -0.00001 0.00000 0.01779 0.01783 -0.80308 D34 -2.96302 0.00056 0.00000 0.02269 0.02259 -2.94043 D35 -0.10197 0.00109 0.00000 -0.02216 -0.02204 -0.12401 D36 1.72578 0.00003 0.00000 0.00250 0.00249 1.72826 D37 -1.83313 -0.00035 0.00000 -0.06283 -0.06259 -1.89572 D38 1.70254 0.00107 0.00000 -0.04021 -0.04030 1.66224 D39 -2.75289 0.00001 0.00000 -0.01556 -0.01577 -2.76866 D40 -0.02862 -0.00037 0.00000 -0.08089 -0.08084 -0.10946 D41 -1.90029 0.00118 0.00000 0.01017 0.01029 -1.89000 D42 -0.07254 0.00013 0.00000 0.03483 0.03482 -0.03772 D43 2.65174 -0.00025 0.00000 -0.03050 -0.03026 2.62148 Item Value Threshold Converged? Maximum Force 0.017764 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.071803 0.001800 NO RMS Displacement 0.020856 0.001200 NO Predicted change in Energy=-7.802616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704331 -1.277112 -0.198121 2 1 0 0.957356 -2.076271 -0.913392 3 6 0 1.437233 -0.089533 -0.250110 4 1 0 2.228478 0.006216 -1.008884 5 6 0 1.046729 1.016493 0.472861 6 6 0 -0.431098 -1.390868 0.579038 7 1 0 -0.509959 -0.895760 1.557529 8 1 0 -1.112370 -2.240469 0.433306 9 1 0 1.523720 1.988092 0.288102 10 1 0 0.597297 0.901921 1.470580 11 6 0 -1.611966 0.194899 -0.229741 12 1 0 -2.311122 0.117568 0.616881 13 1 0 -1.848492 -0.441418 -1.094461 14 6 0 -0.822764 1.331790 -0.379168 15 1 0 -0.400562 1.579342 -1.365538 16 1 0 -0.970234 2.196981 0.287955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101949 0.000000 3 C 1.396493 2.148803 0.000000 4 H 2.151114 2.441643 1.100443 0.000000 5 C 2.414141 3.390410 1.377851 2.147733 0.000000 6 C 1.380621 2.150565 2.423142 3.398041 2.826771 7 H 2.168464 3.106779 2.776530 3.859932 2.693788 8 H 2.151083 2.474737 3.405005 4.276537 3.907822 9 H 3.401377 4.275910 2.147947 2.471172 1.098025 10 H 2.746672 3.831788 2.156212 3.100126 1.100254 11 C 2.744640 3.496715 3.062505 3.923223 2.870075 12 H 3.420865 4.223461 3.852886 4.823223 3.479077 13 H 2.831733 3.252432 3.410680 4.102363 3.600598 14 C 3.028394 3.881895 2.672902 3.385819 2.078551 15 H 3.277649 3.925797 2.721547 3.084442 2.406484 16 H 3.887127 4.839372 3.363563 4.088154 2.344330 6 7 8 9 10 6 C 0.000000 7 H 1.099452 0.000000 8 H 1.098722 1.853380 0.000000 9 H 3.914502 3.750186 4.985055 0.000000 10 H 2.666332 2.113110 3.724717 1.853720 0.000000 11 C 2.136172 2.366071 2.572984 3.649141 2.876077 12 H 2.410664 2.270648 2.651612 4.279365 3.130961 13 H 2.389782 3.005187 2.472354 4.380161 3.790235 14 C 2.912804 2.968269 3.674918 2.526256 2.371272 15 H 3.550275 3.831764 4.281760 2.569915 3.081913 16 H 3.639788 3.374717 4.442104 2.502687 2.352219 11 12 13 14 15 11 C 0.000000 12 H 1.100713 0.000000 13 H 1.099356 1.858813 0.000000 14 C 1.392009 2.163714 2.169799 0.000000 15 H 2.161994 3.117211 2.500690 1.101118 0.000000 16 H 2.165216 2.496023 3.105408 1.102432 1.854736 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 1.308800 -0.599025 -0.292638 2 1 0 1.952930 -1.054887 -1.061778 3 6 0 1.197175 0.792755 -0.266537 4 1 0 1.745661 1.377589 -1.020266 5 6 0 0.261542 1.413851 0.531777 6 6 0 0.494184 -1.402847 0.479622 7 1 0 0.181301 -1.102501 1.489915 8 1 0 0.439493 -2.481731 0.279098 9 1 0 0.065129 2.487477 0.411744 10 1 0 0.010225 1.003440 1.521202 11 6 0 -1.428575 -0.782567 -0.214266 12 1 0 -1.909828 -1.302741 0.627982 13 1 0 -1.281779 -1.389028 -1.119386 14 6 0 -1.469158 0.606839 -0.289064 15 1 0 -1.317729 1.107560 -1.257986 16 1 0 -2.069211 1.180787 0.436109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872019 3.8746769 2.4571043 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 142.2773939087 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=883512. SCF Done: E(RAM1) = 0.112141290766 A.U. after 14 cycles Convg = 0.8987D-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 0.004185551 0.000648830 -0.002438970 2 1 -0.000554463 -0.000014565 -0.000531660 3 6 0.001251456 -0.009790310 -0.004202064 4 1 0.000946181 -0.000264576 -0.000604409 5 6 -0.004946668 0.007228795 0.002792047 6 6 -0.005839583 0.003217557 -0.000490552 7 1 0.000542055 0.000111138 0.000726338 8 1 0.000714134 -0.001002408 0.001031355 9 1 0.001023755 0.000988692 0.000469392 10 1 -0.000637908 0.000768439 0.001128856 11 6 0.007588830 0.000756842 0.001765721 12 1 -0.000333947 0.001270511 -0.001372173 13 1 0.000320053 0.001403015 -0.000326044 14 6 -0.002036293 -0.003565886 0.002091083 15 1 -0.001045689 -0.000627778 0.000216345 16 1 -0.001177465 -0.001128295 -0.000255266 ------------------------------------------------------------------- Cartesian Forces: Max 0.009790310 RMS 0.002778593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010179382 RMS 0.001556180 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02515 -0.00160 0.01738 0.02047 0.02149 Eigenvalues --- 0.02233 0.03063 0.03471 0.04193 0.04366 Eigenvalues --- 0.04673 0.05535 0.06136 0.06856 0.07277 Eigenvalues --- 0.07973 0.08300 0.08576 0.08741 0.09150 Eigenvalues --- 0.09789 0.11094 0.15734 0.15851 0.19490 Eigenvalues --- 0.20028 0.21024 0.29135 0.31134 0.31242 Eigenvalues --- 0.31415 0.33369 0.33772 0.33870 0.34052 Eigenvalues --- 0.34135 0.34154 0.34612 0.36834 0.45376 Eigenvalues --- 0.48136 0.55904 Eigenvectors required to have negative eigenvalues: R8 D39 D36 A12 D12 1 -0.48132 0.28280 0.24518 0.22088 0.21103 R11 D5 D15 D8 A26 1 -0.19459 -0.17368 0.16321 -0.16135 0.15603 RFO step: Lambda0=2.635712177D-04 Lambda=-1.78614014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.04734313 RMS(Int)= 0.00168050 Iteration 2 RMS(Cart)= 0.00144029 RMS(Int)= 0.00081695 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00081694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08238 0.00023 0.00000 0.00084 0.00084 2.08323 R2 2.63899 -0.00227 0.00000 -0.00453 -0.00425 2.63474 R3 2.60900 0.00340 0.00000 0.00282 0.00267 2.61166 R4 2.07954 0.00107 0.00000 0.00189 0.00189 2.08142 R5 2.60376 0.01018 0.00000 0.03396 0.03438 2.63814 R6 2.07497 0.00124 0.00000 0.00724 0.00724 2.08220 R7 2.07918 0.00120 0.00000 0.00733 0.00733 2.08650 R8 3.92789 -0.00145 0.00000 -0.19880 -0.19902 3.72887 R9 2.07766 0.00066 0.00000 -0.00090 -0.00090 2.07676 R10 2.07628 0.00020 0.00000 -0.00262 -0.00262 2.07367 R11 4.03678 -0.00251 0.00000 0.16311 0.16310 4.19988 R12 2.08005 -0.00093 0.00000 -0.01055 -0.01055 2.06950 R13 2.07748 -0.00062 0.00000 -0.00856 -0.00856 2.06892 R14 2.63052 -0.00687 0.00000 -0.04352 -0.04374 2.58678 R15 2.08081 -0.00074 0.00000 -0.00004 -0.00004 2.08078 R16 2.08329 -0.00088 0.00000 0.00010 0.00010 2.08339 A1 2.06242 0.00055 0.00000 0.00515 0.00461 2.06703 A2 2.08801 0.00011 0.00000 0.00847 0.00791 2.09593 A3 2.12074 -0.00071 0.00000 -0.00872 -0.00814 2.11260 A4 2.06806 0.00015 0.00000 0.00192 0.00120 2.06926 A5 2.11105 -0.00087 0.00000 -0.00655 -0.00529 2.10577 A6 2.08948 0.00067 0.00000 0.00398 0.00341 2.09289 A7 2.09311 0.00007 0.00000 -0.01464 -0.01770 2.07541 A8 2.10365 0.00039 0.00000 -0.00375 -0.00475 2.09889 A9 1.73310 -0.00077 0.00000 0.03509 0.03471 1.76781 A10 2.00664 -0.00045 0.00000 -0.02561 -0.02731 1.97933 A11 1.75943 0.00113 0.00000 0.05539 0.05600 1.81543 A12 1.59091 -0.00034 0.00000 0.01316 0.01296 1.60388 A13 2.12100 0.00043 0.00000 0.00911 0.00739 2.12839 A14 2.09323 -0.00081 0.00000 0.01007 0.00973 2.10296 A15 1.75212 -0.00024 0.00000 -0.03037 -0.03050 1.72162 A16 2.00621 -0.00001 0.00000 0.00487 0.00457 2.01078 A17 1.53380 0.00004 0.00000 -0.04927 -0.04920 1.48460 A18 1.75284 0.00137 0.00000 0.01575 0.01612 1.76896 A19 1.57856 0.00020 0.00000 -0.01025 -0.00993 1.56863 A20 1.55786 -0.00084 0.00000 -0.04526 -0.04452 1.51334 A21 1.91083 0.00237 0.00000 -0.00955 -0.01066 1.90017 A22 2.01271 0.00060 0.00000 0.01612 0.01514 2.02786 A23 2.09447 -0.00116 0.00000 0.00490 0.00441 2.09888 A24 2.10630 -0.00012 0.00000 0.00529 0.00438 2.11068 A25 1.91988 0.00010 0.00000 0.01214 0.01113 1.93101 A26 1.62726 0.00055 0.00000 0.03791 0.03866 1.66593 A27 1.56210 0.00037 0.00000 0.06503 0.06633 1.62844 A28 2.09112 -0.00050 0.00000 -0.02300 -0.02410 2.06702 A29 2.09459 -0.00056 0.00000 -0.02375 -0.02620 2.06839 A30 2.00086 0.00066 0.00000 -0.00497 -0.00860 1.99226 D1 0.01247 -0.00044 0.00000 -0.02232 -0.02215 -0.00968 D2 2.97077 -0.00071 0.00000 -0.02585 -0.02591 2.94485 D3 -2.96252 -0.00012 0.00000 -0.05687 -0.05640 -3.01892 D4 -0.00422 -0.00038 0.00000 -0.06041 -0.06017 -0.06439 D5 2.67645 -0.00034 0.00000 0.01995 0.02021 2.69666 D6 -0.07317 0.00084 0.00000 -0.05316 -0.05326 -0.12643 D7 -1.96754 -0.00035 0.00000 -0.05591 -0.05603 -2.02357 D8 -0.63414 -0.00063 0.00000 0.05466 0.05468 -0.57946 D9 2.89942 0.00055 0.00000 -0.01845 -0.01879 2.88063 D10 1.00505 -0.00064 0.00000 -0.02120 -0.02156 0.98350 D11 -2.95353 -0.00001 0.00000 -0.09663 -0.09557 -3.04910 D12 0.62746 0.00007 0.00000 0.02448 0.02438 0.65184 D13 -1.06385 0.00087 0.00000 -0.01177 -0.01122 -1.07508 D14 0.00254 -0.00034 0.00000 -0.10044 -0.09963 -0.09709 D15 -2.69965 -0.00025 0.00000 0.02067 0.02031 -2.67934 D16 1.89222 0.00054 0.00000 -0.01558 -0.01529 1.87693 D17 1.00918 -0.00006 0.00000 0.05969 0.05967 1.06885 D18 -1.14457 0.00020 0.00000 0.06350 0.06384 -1.08074 D19 3.13754 -0.00049 0.00000 0.06408 0.06381 -3.08183 D20 -3.12573 0.00012 0.00000 0.07353 0.07412 -3.05161 D21 1.00371 0.00038 0.00000 0.07733 0.07828 1.08199 D22 -0.99736 -0.00031 0.00000 0.07791 0.07826 -0.91911 D23 -1.10631 -0.00029 0.00000 0.05654 0.05667 -1.04964 D24 3.02312 -0.00003 0.00000 0.06034 0.06084 3.08396 D25 1.02206 -0.00072 0.00000 0.06092 0.06081 1.08286 D26 -2.92095 -0.00049 0.00000 0.04724 0.04682 -2.87413 D27 1.34958 -0.00109 0.00000 0.03112 0.03067 1.38025 D28 -0.78778 -0.00111 0.00000 0.04600 0.04513 -0.74264 D29 -0.79726 -0.00006 0.00000 0.04492 0.04557 -0.75169 D30 -2.80991 -0.00066 0.00000 0.02880 0.02941 -2.78050 D31 1.33591 -0.00069 0.00000 0.04369 0.04388 1.37979 D32 1.20958 0.00000 0.00000 0.04143 0.04154 1.25112 D33 -0.80308 -0.00060 0.00000 0.02531 0.02539 -0.77769 D34 -2.94043 -0.00063 0.00000 0.04020 0.03985 -2.90059 D35 -0.12401 -0.00048 0.00000 -0.06579 -0.06532 -0.18933 D36 1.72826 0.00003 0.00000 -0.02146 -0.02177 1.70650 D37 -1.89572 -0.00073 0.00000 -0.14379 -0.14263 -2.03835 D38 1.66224 0.00079 0.00000 -0.08263 -0.08273 1.57951 D39 -2.76866 0.00130 0.00000 -0.03830 -0.03918 -2.80784 D40 -0.10946 0.00054 0.00000 -0.16063 -0.16005 -0.26951 D41 -1.89000 -0.00096 0.00000 -0.00497 -0.00463 -1.89463 D42 -0.03772 -0.00046 0.00000 0.03936 0.03892 0.00120 D43 2.62148 -0.00122 0.00000 -0.08297 -0.08194 2.53954 Item Value Threshold Converged? Maximum Force 0.010179 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.156421 0.001800 NO RMS Displacement 0.047507 0.001200 NO Predicted change in Energy=-5.926951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713454 -1.295524 -0.220106 2 1 0 0.985446 -2.087119 -0.937513 3 6 0 1.419951 -0.094127 -0.257831 4 1 0 2.229767 0.017563 -0.996001 5 6 0 0.972111 1.017677 0.457903 6 6 0 -0.402112 -1.441382 0.582547 7 1 0 -0.492563 -0.929940 1.551046 8 1 0 -1.089702 -2.283332 0.432592 9 1 0 1.501509 1.976629 0.338604 10 1 0 0.514522 0.890299 1.454643 11 6 0 -1.605370 0.252169 -0.207054 12 1 0 -2.260931 0.191301 0.668071 13 1 0 -1.859067 -0.402321 -1.047249 14 6 0 -0.785647 1.334590 -0.380851 15 1 0 -0.386733 1.533812 -1.387627 16 1 0 -0.978060 2.241573 0.215663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102396 0.000000 3 C 1.394244 2.150065 0.000000 4 H 2.150679 2.445699 1.101441 0.000000 5 C 2.424355 3.403986 1.396046 2.166971 0.000000 6 C 1.382031 2.157053 2.416866 3.398105 2.819751 7 H 2.173731 3.117130 2.761943 3.846595 2.670851 8 H 2.157116 2.494379 3.401126 4.284142 3.892092 9 H 3.411769 4.290553 2.156483 2.479812 1.101854 10 H 2.760829 3.848272 2.172893 3.115990 1.104131 11 C 2.787914 3.566254 3.045499 3.922468 2.769761 12 H 3.441871 4.278793 3.806266 4.792254 3.343596 13 H 2.846022 3.307846 3.386757 4.110656 3.506771 14 C 3.031607 3.892908 2.630784 3.347490 1.973234 15 H 3.252485 3.898284 2.681554 3.049336 2.349219 16 H 3.944891 4.891089 3.380850 4.087114 2.315117 6 7 8 9 10 6 C 0.000000 7 H 1.098975 0.000000 8 H 1.097337 1.854504 0.000000 9 H 3.919958 3.727530 4.987031 0.000000 10 H 2.652829 2.082494 3.700008 1.843854 0.000000 11 C 2.222479 2.393039 2.665301 3.595024 2.768102 12 H 2.475516 2.272433 2.747915 4.177547 2.968238 13 H 2.420454 2.982759 2.513972 4.344360 3.682969 14 C 2.963317 2.991023 3.720685 2.482118 2.292787 15 H 3.568416 3.836283 4.286951 2.596424 3.050388 16 H 3.745728 3.475262 4.531478 2.496712 2.364068 11 12 13 14 15 11 C 0.000000 12 H 1.095130 0.000000 13 H 1.094828 1.859087 0.000000 14 C 1.368863 2.140984 2.147831 0.000000 15 H 2.126367 3.088826 2.456061 1.101099 0.000000 16 H 2.128364 2.460497 3.059624 1.102484 1.849630 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 1.448938 -0.179250 -0.304263 2 1 0 2.211138 -0.389608 -1.072428 3 6 0 0.902962 1.102244 -0.244278 4 1 0 1.258976 1.860307 -0.959657 5 6 0 -0.220864 1.360959 0.542503 6 6 0 0.941686 -1.206908 0.468152 7 1 0 0.524461 -1.030436 1.469415 8 1 0 1.201309 -2.249938 0.247172 9 1 0 -0.681520 2.361033 0.500896 10 1 0 -0.342308 0.862424 1.520163 11 6 0 -1.171278 -1.127512 -0.216314 12 1 0 -1.469715 -1.739066 0.641734 13 1 0 -0.837638 -1.672466 -1.105334 14 6 0 -1.561052 0.182089 -0.298814 15 1 0 -1.532643 0.676558 -1.282233 16 1 0 -2.374414 0.531453 0.358346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4802223 3.8345123 2.4675402 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 142.4738348341 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=883512. SCF Done: E(RAM1) = 0.113751381470 A.U. after 15 cycles Convg = 0.6806D-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 0.002862107 0.002388030 0.001493138 2 1 -0.001194797 0.000291593 -0.000153538 3 6 -0.001373269 -0.002090211 0.000363673 4 1 -0.000040751 0.000665439 0.000924354 5 6 -0.003167904 -0.000796477 -0.000994384 6 6 -0.009041507 0.009060133 -0.005265646 7 1 0.000944747 -0.000789747 0.000340759 8 1 0.000993039 -0.001013313 0.000863849 9 1 -0.001222737 0.000036570 -0.001706005 10 1 0.002057060 -0.000907443 0.001334567 11 6 -0.004980699 -0.030699833 0.008081370 12 1 -0.003475057 -0.000182337 0.000833155 13 1 -0.001397668 -0.001523303 -0.001650599 14 6 0.017838117 0.021604831 -0.003485755 15 1 0.000175021 0.001940394 -0.002650486 16 1 0.001024298 0.002015674 0.001671549 ------------------------------------------------------------------- Cartesian Forces: Max 0.030699833 RMS 0.006633946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028226938 RMS 0.003402967 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02898 0.00524 0.01734 0.02059 0.02133 Eigenvalues --- 0.02305 0.03157 0.03442 0.04074 0.04570 Eigenvalues --- 0.04626 0.05503 0.06264 0.06787 0.07283 Eigenvalues --- 0.08024 0.08296 0.08599 0.08720 0.09087 Eigenvalues --- 0.09769 0.11220 0.15749 0.15900 0.19422 Eigenvalues --- 0.19973 0.21057 0.29199 0.31135 0.31243 Eigenvalues --- 0.31415 0.33376 0.33781 0.33876 0.34061 Eigenvalues --- 0.34142 0.34154 0.35169 0.37081 0.45915 Eigenvalues --- 0.49065 0.55925 Eigenvectors required to have negative eigenvalues: R8 A12 D12 D39 D36 1 -0.66151 0.23382 0.22648 0.20950 0.19343 A26 D15 D7 D43 D16 1 0.19027 0.17908 -0.15566 -0.15221 -0.14680 RFO step: Lambda0=1.965071518D-03 Lambda=-4.74665561D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.04277859 RMS(Int)= 0.00153388 Iteration 2 RMS(Cart)= 0.00162568 RMS(Int)= 0.00078930 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00078930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08323 -0.00040 0.00000 -0.00052 -0.00052 2.08271 R2 2.63474 -0.00086 0.00000 0.00400 0.00440 2.63914 R3 2.61166 0.00109 0.00000 0.00148 0.00152 2.61318 R4 2.08142 -0.00058 0.00000 0.00038 0.00038 2.08180 R5 2.63814 -0.00113 0.00000 -0.01922 -0.01885 2.61930 R6 2.08220 -0.00037 0.00000 -0.00468 -0.00468 2.07752 R7 2.08650 0.00046 0.00000 -0.00460 -0.00460 2.08190 R8 3.72887 -0.00350 0.00000 0.20776 0.20754 3.93642 R9 2.07676 -0.00014 0.00000 0.00258 0.00258 2.07934 R10 2.07367 0.00004 0.00000 0.00303 0.00303 2.07670 R11 4.19988 -0.01025 0.00000 -0.16240 -0.16247 4.03741 R12 2.06950 0.00276 0.00000 0.00757 0.00757 2.07706 R13 2.06892 0.00250 0.00000 0.00665 0.00665 2.07557 R14 2.58678 0.02823 0.00000 0.02061 0.02024 2.60701 R15 2.08078 0.00284 0.00000 -0.00193 -0.00193 2.07885 R16 2.08339 0.00238 0.00000 -0.00284 -0.00284 2.08056 A1 2.06703 -0.00030 0.00000 -0.00218 -0.00274 2.06429 A2 2.09593 -0.00195 0.00000 -0.00465 -0.00520 2.09073 A3 2.11260 0.00228 0.00000 0.00301 0.00363 2.11623 A4 2.06926 0.00039 0.00000 -0.00199 -0.00259 2.06666 A5 2.10577 0.00104 0.00000 0.00368 0.00478 2.11055 A6 2.09289 -0.00133 0.00000 -0.00032 -0.00086 2.09203 A7 2.07541 0.00083 0.00000 0.02132 0.01921 2.09462 A8 2.09889 -0.00139 0.00000 0.01189 0.00987 2.10877 A9 1.76781 0.00001 0.00000 -0.03726 -0.03727 1.73054 A10 1.97933 0.00026 0.00000 0.02266 0.02076 2.00009 A11 1.81543 -0.00210 0.00000 -0.02890 -0.02826 1.78716 A12 1.60388 0.00258 0.00000 -0.03888 -0.03888 1.56499 A13 2.12839 -0.00083 0.00000 -0.00549 -0.00714 2.12125 A14 2.10296 0.00025 0.00000 -0.00987 -0.01030 2.09266 A15 1.72162 0.00061 0.00000 0.02810 0.02818 1.74980 A16 2.01078 0.00002 0.00000 -0.00491 -0.00539 2.00540 A17 1.48460 0.00135 0.00000 0.04748 0.04743 1.53203 A18 1.76896 -0.00020 0.00000 -0.00911 -0.00885 1.76011 A19 1.56863 0.00036 0.00000 0.01652 0.01700 1.58563 A20 1.51334 0.00087 0.00000 0.04217 0.04292 1.55626 A21 1.90017 -0.00072 0.00000 0.01447 0.01328 1.91345 A22 2.02786 -0.00071 0.00000 -0.01082 -0.01209 2.01577 A23 2.09888 0.00095 0.00000 -0.00708 -0.00773 2.09115 A24 2.11068 -0.00045 0.00000 -0.00597 -0.00706 2.10362 A25 1.93101 -0.00371 0.00000 -0.00804 -0.00899 1.92203 A26 1.66593 0.00175 0.00000 -0.05051 -0.04968 1.61625 A27 1.62844 0.00080 0.00000 -0.05797 -0.05668 1.57175 A28 2.06702 0.00004 0.00000 0.02318 0.02174 2.08876 A29 2.06839 0.00156 0.00000 0.02647 0.02443 2.09282 A30 1.99226 -0.00088 0.00000 0.01644 0.01273 2.00499 D1 -0.00968 0.00013 0.00000 0.00178 0.00184 -0.00783 D2 2.94485 0.00056 0.00000 0.01006 0.00997 2.95483 D3 -3.01892 0.00004 0.00000 0.03507 0.03527 -2.98364 D4 -0.06439 0.00047 0.00000 0.04335 0.04340 -0.02099 D5 2.69666 -0.00058 0.00000 -0.00626 -0.00607 2.69059 D6 -0.12643 0.00155 0.00000 0.07111 0.07097 -0.05547 D7 -2.02357 0.00129 0.00000 0.06681 0.06666 -1.95691 D8 -0.57946 -0.00036 0.00000 -0.03990 -0.03979 -0.61925 D9 2.88063 0.00177 0.00000 0.03747 0.03724 2.91787 D10 0.98350 0.00151 0.00000 0.03317 0.03293 1.01643 D11 -3.04910 0.00029 0.00000 0.07387 0.07462 -2.97447 D12 0.65184 0.00078 0.00000 -0.04365 -0.04393 0.60791 D13 -1.07508 -0.00191 0.00000 0.02246 0.02278 -1.05230 D14 -0.09709 0.00091 0.00000 0.08209 0.08270 -0.01439 D15 -2.67934 0.00140 0.00000 -0.03543 -0.03586 -2.71520 D16 1.87693 -0.00129 0.00000 0.03068 0.03085 1.90778 D17 1.06885 -0.00124 0.00000 -0.05648 -0.05603 1.01282 D18 -1.08074 -0.00084 0.00000 -0.05386 -0.05306 -1.13379 D19 -3.08183 -0.00025 0.00000 -0.05743 -0.05748 -3.13931 D20 -3.05161 -0.00117 0.00000 -0.06086 -0.06061 -3.11222 D21 1.08199 -0.00077 0.00000 -0.05823 -0.05764 1.02435 D22 -0.91911 -0.00018 0.00000 -0.06181 -0.06206 -0.98117 D23 -1.04964 -0.00046 0.00000 -0.05290 -0.05294 -1.10258 D24 3.08396 -0.00007 0.00000 -0.05027 -0.04997 3.03399 D25 1.08286 0.00052 0.00000 -0.05384 -0.05439 1.02848 D26 -2.87413 0.00009 0.00000 -0.04898 -0.04927 -2.92340 D27 1.38025 0.00085 0.00000 -0.03576 -0.03610 1.34415 D28 -0.74264 0.00111 0.00000 -0.04689 -0.04755 -0.79020 D29 -0.75169 -0.00059 0.00000 -0.04880 -0.04826 -0.79995 D30 -2.78050 0.00018 0.00000 -0.03558 -0.03508 -2.81558 D31 1.37979 0.00044 0.00000 -0.04672 -0.04654 1.33325 D32 1.25112 -0.00032 0.00000 -0.04518 -0.04507 1.20605 D33 -0.77769 0.00044 0.00000 -0.03196 -0.03189 -0.80958 D34 -2.90059 0.00070 0.00000 -0.04309 -0.04334 -2.94393 D35 -0.18933 0.00042 0.00000 0.05902 0.05938 -0.12995 D36 1.70650 0.00010 0.00000 0.00237 0.00204 1.70854 D37 -2.03835 0.00105 0.00000 0.12314 0.12402 -1.91433 D38 1.57951 0.00084 0.00000 0.08594 0.08577 1.66528 D39 -2.80784 0.00052 0.00000 0.02929 0.02843 -2.77941 D40 -0.26951 0.00147 0.00000 0.15006 0.15041 -0.11909 D41 -1.89463 0.00000 0.00000 -0.00020 0.00022 -1.89441 D42 0.00120 -0.00033 0.00000 -0.05685 -0.05712 -0.05592 D43 2.53954 0.00063 0.00000 0.06392 0.06486 2.60440 Item Value Threshold Converged? Maximum Force 0.028227 0.000450 NO RMS Force 0.003403 0.000300 NO Maximum Displacement 0.140583 0.001800 NO RMS Displacement 0.043214 0.001200 NO Predicted change in Energy=-1.728862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703430 -1.277473 -0.208825 2 1 0 0.946911 -2.071253 -0.933604 3 6 0 1.440905 -0.092322 -0.253058 4 1 0 2.240964 -0.000565 -1.004789 5 6 0 1.046504 1.019657 0.474367 6 6 0 -0.427745 -1.389567 0.578645 7 1 0 -0.499875 -0.890707 1.556746 8 1 0 -1.107370 -2.242429 0.442979 9 1 0 1.540991 1.987762 0.310391 10 1 0 0.571989 0.908648 1.462420 11 6 0 -1.609754 0.198288 -0.225232 12 1 0 -2.308360 0.128304 0.620432 13 1 0 -1.847574 -0.437407 -1.088769 14 6 0 -0.829160 1.325394 -0.378599 15 1 0 -0.398611 1.559875 -1.363395 16 1 0 -0.986670 2.195665 0.277130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102123 0.000000 3 C 1.396571 2.150196 0.000000 4 H 2.151294 2.442824 1.101641 0.000000 5 C 2.421003 3.397944 1.386072 2.157659 0.000000 6 C 1.382834 2.154362 2.422071 3.399794 2.826419 7 H 2.171352 3.112671 2.771180 3.855647 2.685577 8 H 2.152901 2.478780 3.406044 4.281743 3.909138 9 H 3.410697 4.286730 2.157369 2.484573 1.099379 10 H 2.754897 3.842045 2.167907 3.114364 1.101697 11 C 2.743895 3.491296 3.064596 3.933863 2.867018 12 H 3.425603 4.224911 3.855989 4.832628 3.474328 13 H 2.826240 3.240783 3.410512 4.112666 3.597515 14 C 3.025322 3.872941 2.679342 3.402344 2.083061 15 H 3.255468 3.896183 2.710428 3.087220 2.399492 16 H 3.892978 4.838513 3.377737 4.109059 2.357052 6 7 8 9 10 6 C 0.000000 7 H 1.100339 0.000000 8 H 1.098940 1.853828 0.000000 9 H 3.918448 3.742208 4.992585 0.000000 10 H 2.657502 2.096537 3.713326 1.852194 0.000000 11 C 2.136503 2.364992 2.579922 3.662826 2.848294 12 H 2.417104 2.277210 2.663502 4.286165 3.100691 13 H 2.388052 3.003418 2.480375 4.395618 3.764931 14 C 2.906624 2.960590 3.671751 2.555593 2.350797 15 H 3.531512 3.813506 4.268822 2.597441 3.058004 16 H 3.641044 3.376401 4.442832 2.536414 2.343233 11 12 13 14 15 11 C 0.000000 12 H 1.099134 0.000000 13 H 1.098345 1.858419 0.000000 14 C 1.379571 2.149214 2.156148 0.000000 15 H 2.148534 3.103563 2.482749 1.100080 0.000000 16 H 2.151770 2.477640 3.088673 1.100983 1.855091 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 1.297592 -0.624043 -0.295461 2 1 0 1.925284 -1.094052 -1.069908 3 6 0 1.217068 0.769877 -0.265208 4 1 0 1.789357 1.344275 -1.010972 5 6 0 0.283163 1.412304 0.532480 6 6 0 0.467769 -1.407685 0.485263 7 1 0 0.159399 -1.092433 1.493365 8 1 0 0.397602 -2.488033 0.296604 9 1 0 0.124290 2.495286 0.429803 10 1 0 -0.002965 0.997722 1.512270 11 6 0 -1.442059 -0.752657 -0.213407 12 1 0 -1.940362 -1.255636 0.627308 13 1 0 -1.303916 -1.364007 -1.115366 14 6 0 -1.458144 0.624355 -0.295851 15 1 0 -1.278823 1.114137 -1.264423 16 1 0 -2.062207 1.209833 0.414421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944736 3.8652538 2.4585022 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 142.2832466790 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=883512. SCF Done: E(RAM1) = 0.112016931262 A.U. after 14 cycles Convg = 0.8864D-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 0.001061273 0.001218418 0.000136323 2 1 -0.000543491 0.000078927 0.000013286 3 6 -0.000830876 -0.000908634 0.000698529 4 1 0.000015692 0.000346101 0.000310526 5 6 -0.000982712 -0.001124140 -0.000601985 6 6 -0.002758016 0.002110393 -0.001531091 7 1 0.000645826 -0.000257118 0.000095902 8 1 0.000579745 -0.000469873 0.000744997 9 1 -0.000265170 -0.000262761 -0.000505564 10 1 0.000783344 0.000062041 0.000380939 11 6 -0.000036555 -0.008053950 0.002259642 12 1 -0.001361308 0.000115823 -0.000224510 13 1 -0.000076156 -0.000144940 -0.000698914 14 6 0.004232561 0.006634461 -0.000915807 15 1 -0.000489656 0.000550421 -0.000732580 16 1 0.000025499 0.000104830 0.000570307 ------------------------------------------------------------------- Cartesian Forces: Max 0.008053950 RMS 0.001834287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006855149 RMS 0.000874270 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02055 0.00183 0.01257 0.01928 0.02154 Eigenvalues --- 0.02283 0.03077 0.03376 0.04183 0.04354 Eigenvalues --- 0.04498 0.05241 0.06115 0.06858 0.07243 Eigenvalues --- 0.07986 0.08225 0.08558 0.08744 0.09090 Eigenvalues --- 0.09799 0.11114 0.15739 0.15866 0.19471 Eigenvalues --- 0.20024 0.21058 0.29241 0.31136 0.31245 Eigenvalues --- 0.31415 0.33378 0.33783 0.33874 0.34062 Eigenvalues --- 0.34143 0.34156 0.35685 0.37304 0.46229 Eigenvalues --- 0.52531 0.56273 Eigenvectors required to have negative eigenvalues: R8 D36 A12 D39 D12 1 0.65005 -0.21909 -0.21826 -0.21704 -0.21498 D7 A26 D15 D5 D42 1 0.16684 -0.16394 -0.16321 0.15365 -0.15080 RFO step: Lambda0=1.639527607D-04 Lambda=-5.24469386D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02112795 RMS(Int)= 0.00030089 Iteration 2 RMS(Cart)= 0.00028813 RMS(Int)= 0.00015924 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08271 -0.00019 0.00000 -0.00041 -0.00041 2.08230 R2 2.63914 -0.00095 0.00000 0.00043 0.00050 2.63964 R3 2.61318 0.00002 0.00000 0.00128 0.00128 2.61446 R4 2.08180 -0.00017 0.00000 0.00029 0.00029 2.08209 R5 2.61930 -0.00087 0.00000 -0.01103 -0.01096 2.60834 R6 2.07752 -0.00028 0.00000 -0.00304 -0.00304 2.07448 R7 2.08190 0.00000 0.00000 -0.00297 -0.00297 2.07893 R8 3.93642 -0.00069 0.00000 0.10204 0.10200 4.03841 R9 2.07934 -0.00007 0.00000 0.00095 0.00095 2.08028 R10 2.07670 -0.00009 0.00000 0.00083 0.00083 2.07753 R11 4.03741 -0.00218 0.00000 -0.07855 -0.07856 3.95885 R12 2.07706 0.00069 0.00000 0.00270 0.00270 2.07976 R13 2.07557 0.00065 0.00000 0.00249 0.00249 2.07806 R14 2.60701 0.00686 0.00000 0.00334 0.00327 2.61028 R15 2.07885 0.00058 0.00000 -0.00223 -0.00223 2.07662 R16 2.08056 0.00042 0.00000 -0.00278 -0.00278 2.07778 A1 2.06429 0.00016 0.00000 0.00129 0.00118 2.06547 A2 2.09073 -0.00069 0.00000 -0.00346 -0.00357 2.08716 A3 2.11623 0.00055 0.00000 0.00059 0.00075 2.11698 A4 2.06666 0.00025 0.00000 0.00054 0.00040 2.06706 A5 2.11055 0.00042 0.00000 0.00195 0.00220 2.11274 A6 2.09203 -0.00064 0.00000 -0.00205 -0.00217 2.08986 A7 2.09462 0.00007 0.00000 0.00611 0.00569 2.10031 A8 2.10877 -0.00023 0.00000 0.00666 0.00626 2.11503 A9 1.73054 0.00021 0.00000 -0.01714 -0.01712 1.71342 A10 2.00009 0.00002 0.00000 0.00659 0.00623 2.00632 A11 1.78716 -0.00070 0.00000 -0.01071 -0.01059 1.77657 A12 1.56499 0.00083 0.00000 -0.01776 -0.01775 1.54724 A13 2.12125 -0.00034 0.00000 -0.00479 -0.00514 2.11611 A14 2.09266 0.00003 0.00000 -0.00493 -0.00508 2.08758 A15 1.74980 -0.00019 0.00000 0.01039 0.01039 1.76019 A16 2.00540 -0.00001 0.00000 -0.00361 -0.00382 2.00158 A17 1.53203 0.00064 0.00000 0.02467 0.02467 1.55670 A18 1.76011 0.00042 0.00000 0.00032 0.00040 1.76051 A19 1.58563 0.00006 0.00000 0.00935 0.00948 1.59510 A20 1.55626 0.00022 0.00000 0.02067 0.02086 1.57713 A21 1.91345 0.00025 0.00000 0.00918 0.00894 1.92239 A22 2.01577 -0.00009 0.00000 -0.00489 -0.00524 2.01053 A23 2.09115 0.00017 0.00000 -0.00424 -0.00446 2.08669 A24 2.10362 -0.00031 0.00000 -0.00675 -0.00704 2.09658 A25 1.92203 -0.00160 0.00000 -0.00861 -0.00887 1.91315 A26 1.61625 0.00090 0.00000 -0.01897 -0.01881 1.59744 A27 1.57175 0.00069 0.00000 -0.02048 -0.02023 1.55152 A28 2.08876 -0.00016 0.00000 0.00681 0.00651 2.09527 A29 2.09282 0.00026 0.00000 0.00832 0.00790 2.10072 A30 2.00499 -0.00005 0.00000 0.00709 0.00653 2.01152 D1 -0.00783 -0.00005 0.00000 0.00348 0.00349 -0.00434 D2 2.95483 0.00005 0.00000 0.00602 0.00600 2.96082 D3 -2.98364 -0.00015 0.00000 0.01473 0.01480 -2.96884 D4 -0.02099 -0.00005 0.00000 0.01728 0.01731 -0.00368 D5 2.69059 -0.00031 0.00000 -0.00449 -0.00443 2.68617 D6 -0.05547 0.00065 0.00000 0.03585 0.03580 -0.01967 D7 -1.95691 0.00026 0.00000 0.03042 0.03036 -1.92655 D8 -0.61925 -0.00013 0.00000 -0.01546 -0.01542 -0.63468 D9 2.91787 0.00084 0.00000 0.02488 0.02480 2.94268 D10 1.01643 0.00044 0.00000 0.01945 0.01937 1.03580 D11 -2.97447 -0.00009 0.00000 0.03283 0.03297 -2.94150 D12 0.60791 0.00029 0.00000 -0.01953 -0.01957 0.58834 D13 -1.05230 -0.00077 0.00000 0.01058 0.01072 -1.04158 D14 -0.01439 0.00011 0.00000 0.03568 0.03577 0.02138 D15 -2.71520 0.00050 0.00000 -0.01668 -0.01677 -2.73196 D16 1.90778 -0.00057 0.00000 0.01343 0.01352 1.92130 D17 1.01282 -0.00037 0.00000 -0.02651 -0.02638 0.98644 D18 -1.13379 -0.00014 0.00000 -0.02266 -0.02255 -1.15634 D19 -3.13931 -0.00015 0.00000 -0.02830 -0.02824 3.11564 D20 -3.11222 -0.00045 0.00000 -0.02992 -0.02985 3.14111 D21 1.02435 -0.00023 0.00000 -0.02607 -0.02602 0.99833 D22 -0.98117 -0.00024 0.00000 -0.03171 -0.03171 -1.01287 D23 -1.10258 -0.00030 0.00000 -0.02844 -0.02844 -1.13102 D24 3.03399 -0.00008 0.00000 -0.02459 -0.02460 3.00939 D25 1.02848 -0.00009 0.00000 -0.03023 -0.03029 0.99819 D26 -2.92340 -0.00007 0.00000 -0.02877 -0.02884 -2.95224 D27 1.34415 0.00002 0.00000 -0.02399 -0.02406 1.32009 D28 -0.79020 0.00021 0.00000 -0.02713 -0.02730 -0.81749 D29 -0.79995 -0.00031 0.00000 -0.02830 -0.02822 -0.82817 D30 -2.81558 -0.00023 0.00000 -0.02353 -0.02344 -2.83902 D31 1.33325 -0.00003 0.00000 -0.02666 -0.02667 1.30658 D32 1.20605 -0.00018 0.00000 -0.02721 -0.02717 1.17888 D33 -0.80958 -0.00009 0.00000 -0.02243 -0.02239 -0.83197 D34 -2.94393 0.00010 0.00000 -0.02557 -0.02563 -2.96956 D35 -0.12995 0.00026 0.00000 0.03105 0.03109 -0.09886 D36 1.70854 0.00021 0.00000 0.00465 0.00458 1.71311 D37 -1.91433 0.00033 0.00000 0.05839 0.05854 -1.85580 D38 1.66528 0.00059 0.00000 0.04682 0.04675 1.71203 D39 -2.77941 0.00054 0.00000 0.02042 0.02024 -2.75917 D40 -0.11909 0.00066 0.00000 0.07416 0.07420 -0.04490 D41 -1.89441 -0.00004 0.00000 0.00216 0.00226 -1.89214 D42 -0.05592 -0.00009 0.00000 -0.02424 -0.02425 -0.08017 D43 2.60440 0.00004 0.00000 0.02950 0.02971 2.63411 Item Value Threshold Converged? Maximum Force 0.006855 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.066136 0.001800 NO RMS Displacement 0.021127 0.001200 NO Predicted change in Energy=-1.905105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696988 -1.268031 -0.205360 2 1 0 0.925477 -2.063926 -0.932366 3 6 0 1.449828 -0.092310 -0.250780 4 1 0 2.245273 -0.007640 -1.008439 5 6 0 1.081502 1.017702 0.482272 6 6 0 -0.439795 -1.363672 0.577380 7 1 0 -0.499953 -0.870142 1.559549 8 1 0 -1.113862 -2.223278 0.453489 9 1 0 1.562858 1.987318 0.299971 10 1 0 0.599656 0.916409 1.466059 11 6 0 -1.607892 0.174497 -0.233994 12 1 0 -2.329398 0.099606 0.593687 13 1 0 -1.834222 -0.450133 -1.110274 14 6 0 -0.851491 1.321419 -0.376924 15 1 0 -0.411055 1.572178 -1.351970 16 1 0 -0.997339 2.171871 0.304537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101905 0.000000 3 C 1.396836 2.150994 0.000000 4 H 2.151908 2.444578 1.101794 0.000000 5 C 2.417698 3.394404 1.380274 2.151258 0.000000 6 C 1.383512 2.152593 2.423403 3.400476 2.827425 7 H 2.169306 3.109117 2.771995 3.856778 2.688025 8 H 2.150758 2.470808 3.407275 4.281364 3.914639 9 H 3.406228 4.282229 2.154287 2.481428 1.097767 10 H 2.752252 3.839401 2.165142 3.112083 1.100123 11 C 2.719224 3.451988 3.069384 3.934440 2.908070 12 H 3.415834 4.195703 3.877177 4.848291 3.534055 13 H 2.809778 3.201862 3.413466 4.104687 3.632105 14 C 3.021998 3.863508 2.703814 3.428580 2.137037 15 H 3.257186 3.896619 2.728741 3.109650 2.428913 16 H 3.868290 4.813432 3.379869 4.121736 2.384381 6 7 8 9 10 6 C 0.000000 7 H 1.100839 0.000000 8 H 1.099381 1.852358 0.000000 9 H 3.913657 3.742566 4.991745 0.000000 10 H 2.658755 2.099915 3.717402 1.853204 0.000000 11 C 2.094933 2.352785 2.542838 3.691218 2.883380 12 H 2.389989 2.284769 2.625447 4.335825 3.163472 13 H 2.372163 3.014073 2.471501 4.412495 3.798511 14 C 2.879219 2.945580 3.650109 2.594358 2.380430 15 H 3.513180 3.801286 4.261350 2.607218 3.064777 16 H 3.589619 3.328106 4.399216 2.566844 2.340023 11 12 13 14 15 11 C 0.000000 12 H 1.100562 0.000000 13 H 1.099661 1.857659 0.000000 14 C 1.381303 2.149213 2.154520 0.000000 15 H 2.153091 3.103883 2.484665 1.098899 0.000000 16 H 2.156918 2.480377 3.094668 1.099514 1.856711 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 1.130499 -0.873621 -0.292982 2 1 0 1.630913 -1.475164 -1.068821 3 6 0 1.355475 0.504859 -0.274833 4 1 0 2.027354 0.936799 -1.033751 5 6 0 0.602749 1.338578 0.527334 6 6 0 0.150431 -1.452229 0.493646 7 1 0 -0.067579 -1.074234 1.504308 8 1 0 -0.132721 -2.501013 0.324779 9 1 0 0.655458 2.427554 0.399091 10 1 0 0.232754 1.004091 1.507891 11 6 0 -1.556426 -0.463654 -0.212121 12 1 0 -2.161992 -0.860921 0.616556 13 1 0 -1.546126 -1.080842 -1.122191 14 6 0 -1.320003 0.894856 -0.293070 15 1 0 -1.046804 1.349481 -1.255493 16 1 0 -1.767608 1.581513 0.439788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3895894 3.8584280 2.4568304 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 142.2518529470 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=883512. SCF Done: E(RAM1) = 0.111902414209 A.U. after 14 cycles Convg = 0.5740D-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 0.000203336 -0.000379278 -0.000292256 2 1 -0.000150449 0.000041155 -0.000034048 3 6 0.000220879 -0.001254226 -0.000496267 4 1 0.000074602 0.000001039 -0.000031413 5 6 -0.002301145 0.001013983 -0.000447174 6 6 -0.000044560 -0.000642037 0.000179365 7 1 0.000402232 0.000118067 0.000184599 8 1 0.000144697 -0.000403795 0.000523123 9 1 0.000435589 0.000252729 -0.000038915 10 1 -0.000011323 0.000324739 0.000363600 11 6 -0.000936387 -0.001693363 0.000066822 12 1 -0.000729392 0.000014829 -0.000215693 13 1 0.000114759 -0.000041161 -0.000501231 14 6 0.002754105 0.002295065 0.000644769 15 1 -0.000091551 0.000308981 -0.000354190 16 1 -0.000085391 0.000043274 0.000448910 ------------------------------------------------------------------- Cartesian Forces: Max 0.002754105 RMS 0.000771939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002769057 RMS 0.000444970 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00684 0.00639 0.01193 0.01873 0.02151 Eigenvalues --- 0.02209 0.02858 0.03304 0.04009 0.04272 Eigenvalues --- 0.04629 0.05158 0.06005 0.06790 0.07265 Eigenvalues --- 0.07968 0.08188 0.08585 0.08732 0.09056 Eigenvalues --- 0.09765 0.11111 0.15723 0.15848 0.19299 Eigenvalues --- 0.20025 0.21050 0.29273 0.31136 0.31245 Eigenvalues --- 0.31416 0.33378 0.33785 0.33874 0.34060 Eigenvalues --- 0.34144 0.34158 0.35732 0.37481 0.46276 Eigenvalues --- 0.54420 0.57080 Eigenvectors required to have negative eigenvalues: R8 D39 D36 A12 D12 1 0.60637 -0.23612 -0.22949 -0.21854 -0.21491 D5 D16 D1 A26 D43 1 0.16268 0.15664 -0.15493 -0.15386 0.15289 RFO step: Lambda0=4.180210715D-04 Lambda=-1.26549280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02532014 RMS(Int)= 0.00056661 Iteration 2 RMS(Cart)= 0.00055672 RMS(Int)= 0.00026355 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08230 -0.00004 0.00000 -0.00114 -0.00114 2.08116 R2 2.63964 0.00024 0.00000 0.00937 0.00953 2.64916 R3 2.61446 0.00020 0.00000 -0.02198 -0.02192 2.59254 R4 2.08209 0.00008 0.00000 0.00017 0.00017 2.08226 R5 2.60834 0.00162 0.00000 -0.01496 -0.01486 2.59348 R6 2.07448 0.00042 0.00000 -0.00010 -0.00010 2.07438 R7 2.07893 0.00030 0.00000 0.00022 0.00022 2.07915 R8 4.03841 -0.00156 0.00000 0.11487 0.11489 4.15330 R9 2.08028 0.00020 0.00000 -0.00249 -0.00249 2.07780 R10 2.07753 0.00017 0.00000 -0.00222 -0.00222 2.07530 R11 3.95885 0.00110 0.00000 0.02861 0.02849 3.98734 R12 2.07976 0.00031 0.00000 -0.00117 -0.00117 2.07859 R13 2.07806 0.00040 0.00000 -0.00033 -0.00033 2.07772 R14 2.61028 0.00277 0.00000 -0.01078 -0.01094 2.59935 R15 2.07662 0.00035 0.00000 0.00044 0.00044 2.07706 R16 2.07778 0.00032 0.00000 -0.00137 -0.00137 2.07641 A1 2.06547 0.00004 0.00000 -0.00580 -0.00572 2.05975 A2 2.08716 -0.00008 0.00000 -0.00393 -0.00383 2.08333 A3 2.11698 0.00005 0.00000 0.00761 0.00737 2.12435 A4 2.06706 -0.00006 0.00000 -0.00340 -0.00335 2.06371 A5 2.11274 0.00026 0.00000 0.00749 0.00729 2.12003 A6 2.08986 -0.00018 0.00000 -0.00118 -0.00118 2.08867 A7 2.10031 0.00005 0.00000 0.00770 0.00766 2.10797 A8 2.11503 -0.00003 0.00000 0.00849 0.00706 2.12209 A9 1.71342 0.00012 0.00000 -0.01786 -0.01779 1.69563 A10 2.00632 -0.00010 0.00000 0.00173 0.00181 2.00812 A11 1.77657 -0.00010 0.00000 0.02437 0.02426 1.80083 A12 1.54724 0.00021 0.00000 -0.05536 -0.05508 1.49216 A13 2.11611 -0.00006 0.00000 0.00765 0.00745 2.12356 A14 2.08758 -0.00008 0.00000 -0.00033 -0.00030 2.08728 A15 1.76019 -0.00033 0.00000 -0.00335 -0.00331 1.75689 A16 2.00158 -0.00001 0.00000 0.00209 0.00197 2.00354 A17 1.55670 0.00015 0.00000 -0.00779 -0.00775 1.54895 A18 1.76051 0.00055 0.00000 -0.01115 -0.01121 1.74930 A19 1.59510 0.00020 0.00000 0.00351 0.00359 1.59869 A20 1.57713 0.00006 0.00000 -0.01986 -0.01968 1.55744 A21 1.92239 0.00002 0.00000 -0.00298 -0.00327 1.91912 A22 2.01053 -0.00001 0.00000 -0.00007 -0.00014 2.01040 A23 2.08669 -0.00005 0.00000 0.00402 0.00414 2.09083 A24 2.09658 -0.00006 0.00000 0.00442 0.00418 2.10076 A25 1.91315 -0.00021 0.00000 -0.00221 -0.00224 1.91091 A26 1.59744 0.00019 0.00000 -0.03887 -0.03881 1.55863 A27 1.55152 0.00008 0.00000 -0.02208 -0.02185 1.52967 A28 2.09527 -0.00015 0.00000 0.00541 0.00464 2.09992 A29 2.10072 0.00009 0.00000 0.01162 0.01127 2.11198 A30 2.01152 0.00004 0.00000 0.00880 0.00770 2.01921 D1 -0.00434 -0.00024 0.00000 -0.06332 -0.06340 -0.06774 D2 2.96082 -0.00016 0.00000 -0.04469 -0.04470 2.91612 D3 -2.96884 -0.00032 0.00000 -0.04921 -0.04941 -3.01825 D4 -0.00368 -0.00024 0.00000 -0.03058 -0.03071 -0.03439 D5 2.68617 -0.00017 0.00000 0.06014 0.06014 2.74630 D6 -0.01967 0.00022 0.00000 0.03469 0.03467 0.01500 D7 -1.92655 -0.00021 0.00000 0.05065 0.05061 -1.87593 D8 -0.63468 -0.00007 0.00000 0.04569 0.04580 -0.58888 D9 2.94268 0.00032 0.00000 0.02024 0.02032 2.96300 D10 1.03580 -0.00011 0.00000 0.03620 0.03627 1.07207 D11 -2.94150 -0.00034 0.00000 0.00250 0.00241 -2.93910 D12 0.58834 -0.00006 0.00000 -0.05213 -0.05235 0.53599 D13 -1.04158 -0.00037 0.00000 0.02279 0.02255 -1.01903 D14 0.02138 -0.00025 0.00000 0.02116 0.02117 0.04255 D15 -2.73196 0.00003 0.00000 -0.03346 -0.03359 -2.76555 D16 1.92130 -0.00027 0.00000 0.04146 0.04131 1.96261 D17 0.98644 -0.00031 0.00000 0.00654 0.00678 0.99322 D18 -1.15634 -0.00017 0.00000 0.01834 0.01877 -1.13757 D19 3.11564 -0.00022 0.00000 0.00964 0.00976 3.12540 D20 3.14111 -0.00025 0.00000 0.01615 0.01616 -3.12592 D21 0.99833 -0.00012 0.00000 0.02795 0.02815 1.02648 D22 -1.01287 -0.00016 0.00000 0.01926 0.01914 -0.99374 D23 -1.13102 -0.00031 0.00000 0.00753 0.00700 -1.12402 D24 3.00939 -0.00018 0.00000 0.01933 0.01899 3.02838 D25 0.99819 -0.00022 0.00000 0.01063 0.00998 1.00817 D26 -2.95224 -0.00021 0.00000 0.00496 0.00510 -2.94714 D27 1.32009 -0.00020 0.00000 0.00556 0.00574 1.32583 D28 -0.81749 -0.00017 0.00000 0.01016 0.01039 -0.80710 D29 -0.82817 -0.00027 0.00000 0.01076 0.01075 -0.81742 D30 -2.83902 -0.00026 0.00000 0.01136 0.01139 -2.82763 D31 1.30658 -0.00023 0.00000 0.01597 0.01604 1.32262 D32 1.17888 -0.00020 0.00000 0.01046 0.01048 1.18936 D33 -0.83197 -0.00020 0.00000 0.01106 0.01112 -0.82086 D34 -2.96956 -0.00016 0.00000 0.01567 0.01577 -2.95379 D35 -0.09886 0.00001 0.00000 -0.01612 -0.01604 -0.11490 D36 1.71311 0.00003 0.00000 -0.06395 -0.06405 1.64906 D37 -1.85580 0.00001 0.00000 0.00748 0.00757 -1.84822 D38 1.71203 0.00025 0.00000 -0.01163 -0.01158 1.70045 D39 -2.75917 0.00027 0.00000 -0.05946 -0.05960 -2.81877 D40 -0.04490 0.00025 0.00000 0.01198 0.01203 -0.03287 D41 -1.89214 -0.00004 0.00000 0.00874 0.00888 -1.88326 D42 -0.08017 -0.00003 0.00000 -0.03909 -0.03913 -0.11930 D43 2.63411 -0.00005 0.00000 0.03234 0.03249 2.66660 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.081541 0.001800 NO RMS Displacement 0.025380 0.001200 NO Predicted change in Energy= 1.564852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687820 -1.256136 -0.212370 2 1 0 0.887339 -2.026127 -0.974061 3 6 0 1.460083 -0.086486 -0.240422 4 1 0 2.273904 -0.016621 -0.979994 5 6 0 1.111020 1.020251 0.492247 6 6 0 -0.428834 -1.364357 0.577261 7 1 0 -0.493760 -0.868376 1.556412 8 1 0 -1.101563 -2.223083 0.450466 9 1 0 1.606008 1.985226 0.322598 10 1 0 0.577575 0.932278 1.450485 11 6 0 -1.627836 0.173163 -0.229314 12 1 0 -2.339207 0.098902 0.606339 13 1 0 -1.849644 -0.472199 -1.091389 14 6 0 -0.879809 1.316171 -0.390643 15 1 0 -0.403930 1.536055 -1.356709 16 1 0 -1.002591 2.173208 0.285930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101302 0.000000 3 C 1.401877 2.151388 0.000000 4 H 2.154369 2.441457 1.101885 0.000000 5 C 2.420232 3.388290 1.372412 2.143570 0.000000 6 C 1.371912 2.139357 2.422719 3.397974 2.839847 7 H 2.162193 3.106625 2.767213 3.849520 2.697161 8 H 2.139212 2.454344 3.406524 4.278840 3.926383 9 H 3.411113 4.276537 2.151808 2.479964 1.097712 10 H 2.750708 3.837517 2.162375 3.112100 1.100237 11 C 2.721295 3.423102 3.098836 3.977828 2.956272 12 H 3.416036 4.174208 3.896919 4.879609 3.572949 13 H 2.797492 3.149529 3.439072 4.150134 3.674350 14 C 3.017616 3.825460 2.732235 3.474129 2.197832 15 H 3.209013 3.808272 2.711693 3.118254 2.445356 16 H 3.855671 4.774288 3.383494 4.139244 2.416450 6 7 8 9 10 6 C 0.000000 7 H 1.099523 0.000000 8 H 1.098204 1.851424 0.000000 9 H 3.927486 3.751582 5.005713 0.000000 10 H 2.655167 2.097936 3.711582 1.854320 0.000000 11 C 2.110009 2.357912 2.545792 3.747790 2.874337 12 H 2.406553 2.289965 2.635843 4.382174 3.148763 13 H 2.366229 3.001039 2.450008 4.469881 3.784848 14 C 2.885385 2.951661 3.644579 2.671261 2.379305 15 H 3.486151 3.778311 4.228912 2.657382 3.034507 16 H 3.595614 3.335307 4.400482 2.615621 2.322288 11 12 13 14 15 11 C 0.000000 12 H 1.099945 0.000000 13 H 1.099484 1.856909 0.000000 14 C 1.375514 2.146057 2.151719 0.000000 15 H 2.150917 3.108741 2.488688 1.099134 0.000000 16 H 2.157913 2.488363 3.100434 1.098790 1.860813 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 0.994726 -1.005847 -0.301670 2 1 0 1.371744 -1.652140 -1.109773 3 6 0 1.417173 0.330619 -0.276064 4 1 0 2.156390 0.658227 -1.024651 5 6 0 0.803532 1.260751 0.525069 6 6 0 -0.023559 -1.455869 0.500027 7 1 0 -0.189281 -1.046776 1.507067 8 1 0 -0.440214 -2.458633 0.335973 9 1 0 1.010596 2.331762 0.402464 10 1 0 0.345991 0.981616 1.485934 11 6 0 -1.622331 -0.267477 -0.195522 12 1 0 -2.258699 -0.576056 0.646910 13 1 0 -1.687710 -0.904571 -1.089223 14 6 0 -1.220279 1.043483 -0.304056 15 1 0 -0.854338 1.433904 -1.264136 16 1 0 -1.550052 1.798710 0.422732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3827891 3.8040438 2.4350794 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 142.0777665982 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=883512. SCF Done: E(RAM1) = 0.111532862744 A.U. after 14 cycles Convg = 0.5204D-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 -0.001588859 -0.004079123 -0.001500187 2 1 0.001030561 -0.000663296 -0.000435132 3 6 0.003324635 0.006864877 0.001337406 4 1 -0.000671060 0.000134071 -0.001232450 5 6 0.005979038 -0.003268325 0.002642037 6 6 0.004676239 -0.009778919 0.005716362 7 1 -0.000554096 0.001325256 0.000339277 8 1 -0.001165857 -0.000916285 0.000654854 9 1 -0.000226858 0.000005321 -0.000269059 10 1 -0.000532993 0.000820674 -0.000513647 11 6 -0.004271750 0.013722229 -0.005543482 12 1 0.000011583 -0.000818851 0.000550227 13 1 0.001027043 -0.000876999 -0.000135935 14 6 -0.008192764 -0.002288458 -0.002898463 15 1 -0.000105806 0.000531912 0.000543653 16 1 0.001260944 -0.000714085 0.000744540 ------------------------------------------------------------------- Cartesian Forces: Max 0.013722229 RMS 0.003590763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010983304 RMS 0.001646183 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04419 0.00878 0.01506 0.01939 0.02144 Eigenvalues --- 0.02197 0.02769 0.03174 0.04113 0.04167 Eigenvalues --- 0.04703 0.05354 0.05993 0.06766 0.07234 Eigenvalues --- 0.08019 0.08261 0.08636 0.08775 0.09123 Eigenvalues --- 0.09667 0.11028 0.15699 0.15878 0.18607 Eigenvalues --- 0.20043 0.20950 0.28435 0.31136 0.31245 Eigenvalues --- 0.31413 0.33376 0.33768 0.33875 0.34013 Eigenvalues --- 0.34131 0.34146 0.35180 0.35854 0.46182 Eigenvalues --- 0.54453 0.57070 Eigenvectors required to have negative eigenvalues: R8 R11 D39 D8 D5 1 0.56546 0.32969 -0.22813 0.21898 0.20915 D12 D36 D43 A12 A20 1 -0.17866 -0.17144 0.15284 -0.15200 -0.13391 RFO step: Lambda0=1.421363467D-03 Lambda=-8.93274176D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02454887 RMS(Int)= 0.00050664 Iteration 2 RMS(Cart)= 0.00048324 RMS(Int)= 0.00030589 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00030589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08116 0.00095 0.00000 0.00137 0.00137 2.08253 R2 2.64916 0.00607 0.00000 -0.00488 -0.00467 2.64449 R3 2.59254 0.00314 0.00000 0.01851 0.01867 2.61121 R4 2.08226 0.00034 0.00000 0.00014 0.00014 2.08240 R5 2.59348 -0.00150 0.00000 0.01520 0.01526 2.60875 R6 2.07438 -0.00006 0.00000 0.00177 0.00177 2.07614 R7 2.07915 -0.00025 0.00000 0.00112 0.00112 2.08027 R8 4.15330 0.00563 0.00000 -0.13782 -0.13784 4.01547 R9 2.07780 0.00093 0.00000 0.00204 0.00204 2.07984 R10 2.07530 0.00136 0.00000 0.00181 0.00181 2.07712 R11 3.98734 0.01098 0.00000 0.01687 0.01674 4.00408 R12 2.07859 0.00047 0.00000 0.00063 0.00063 2.07922 R13 2.07772 0.00041 0.00000 0.00044 0.00044 2.07816 R14 2.59935 -0.00391 0.00000 0.01303 0.01281 2.61215 R15 2.07706 -0.00042 0.00000 0.00100 0.00100 2.07807 R16 2.07641 -0.00024 0.00000 0.00252 0.00252 2.07894 A1 2.05975 -0.00030 0.00000 0.00578 0.00572 2.06547 A2 2.08333 0.00096 0.00000 0.00425 0.00422 2.08755 A3 2.12435 -0.00067 0.00000 -0.00805 -0.00799 2.11636 A4 2.06371 -0.00050 0.00000 0.00381 0.00380 2.06751 A5 2.12003 0.00031 0.00000 -0.00685 -0.00691 2.11313 A6 2.08867 0.00015 0.00000 0.00053 0.00046 2.08913 A7 2.10797 -0.00026 0.00000 -0.00690 -0.00699 2.10098 A8 2.12209 0.00057 0.00000 -0.00589 -0.00758 2.11451 A9 1.69563 0.00050 0.00000 0.02133 0.02139 1.71702 A10 2.00812 -0.00014 0.00000 -0.00532 -0.00542 2.00270 A11 1.80083 -0.00070 0.00000 -0.02083 -0.02091 1.77992 A12 1.49216 -0.00031 0.00000 0.05676 0.05703 1.54919 A13 2.12356 0.00012 0.00000 -0.00514 -0.00528 2.11827 A14 2.08728 0.00055 0.00000 0.00466 0.00474 2.09202 A15 1.75689 -0.00142 0.00000 -0.00949 -0.00933 1.74756 A16 2.00354 -0.00025 0.00000 -0.00091 -0.00088 2.00266 A17 1.54895 -0.00072 0.00000 -0.00480 -0.00489 1.54407 A18 1.74930 0.00110 0.00000 0.01783 0.01772 1.76702 A19 1.59869 -0.00105 0.00000 -0.00777 -0.00763 1.59107 A20 1.55744 -0.00032 0.00000 0.00625 0.00640 1.56384 A21 1.91912 0.00053 0.00000 0.00282 0.00249 1.92161 A22 2.01040 -0.00004 0.00000 0.00234 0.00234 2.01274 A23 2.09083 0.00026 0.00000 0.00069 0.00080 2.09163 A24 2.10076 0.00010 0.00000 -0.00347 -0.00354 2.09722 A25 1.91091 0.00069 0.00000 0.00061 0.00054 1.91146 A26 1.55863 -0.00053 0.00000 0.04435 0.04451 1.60314 A27 1.52967 -0.00080 0.00000 0.02393 0.02412 1.55379 A28 2.09992 0.00036 0.00000 -0.00708 -0.00794 2.09197 A29 2.11198 0.00001 0.00000 -0.00957 -0.00998 2.10201 A30 2.01921 -0.00019 0.00000 -0.00676 -0.00815 2.01106 D1 -0.06774 0.00040 0.00000 0.04440 0.04431 -0.02342 D2 2.91612 0.00014 0.00000 0.02622 0.02620 2.94232 D3 -3.01825 0.00034 0.00000 0.03197 0.03173 -2.98651 D4 -0.03439 0.00008 0.00000 0.01379 0.01362 -0.02077 D5 2.74630 0.00076 0.00000 -0.03204 -0.03214 2.71417 D6 0.01500 -0.00038 0.00000 -0.02794 -0.02794 -0.01294 D7 -1.87593 -0.00098 0.00000 -0.04510 -0.04511 -1.92104 D8 -0.58888 0.00068 0.00000 -0.01931 -0.01927 -0.60815 D9 2.96300 -0.00045 0.00000 -0.01521 -0.01507 2.94793 D10 1.07207 -0.00106 0.00000 -0.03238 -0.03224 1.03983 D11 -2.93910 0.00017 0.00000 -0.01383 -0.01391 -2.95301 D12 0.53599 -0.00043 0.00000 0.05227 0.05198 0.58797 D13 -1.01903 -0.00043 0.00000 -0.02708 -0.02734 -1.04638 D14 0.04255 -0.00015 0.00000 -0.03199 -0.03196 0.01059 D15 -2.76555 -0.00075 0.00000 0.03412 0.03393 -2.73162 D16 1.96261 -0.00075 0.00000 -0.04523 -0.04539 1.91722 D17 0.99322 0.00041 0.00000 0.00505 0.00537 0.99859 D18 -1.13757 0.00009 0.00000 -0.00561 -0.00508 -1.14265 D19 3.12540 0.00022 0.00000 0.00425 0.00437 3.12977 D20 -3.12592 0.00010 0.00000 -0.00096 -0.00098 -3.12690 D21 1.02648 -0.00022 0.00000 -0.01162 -0.01143 1.01505 D22 -0.99374 -0.00009 0.00000 -0.00176 -0.00198 -0.99572 D23 -1.12402 -0.00012 0.00000 0.00571 0.00515 -1.11886 D24 3.02838 -0.00044 0.00000 -0.00495 -0.00530 3.02308 D25 1.00817 -0.00031 0.00000 0.00491 0.00415 1.01232 D26 -2.94714 0.00004 0.00000 -0.00255 -0.00250 -2.94964 D27 1.32583 0.00008 0.00000 -0.00506 -0.00498 1.32085 D28 -0.80710 -0.00001 0.00000 -0.00453 -0.00439 -0.81149 D29 -0.81742 -0.00013 0.00000 -0.00968 -0.00967 -0.82709 D30 -2.82763 -0.00008 0.00000 -0.01219 -0.01215 -2.83978 D31 1.32262 -0.00017 0.00000 -0.01166 -0.01156 1.31106 D32 1.18936 -0.00045 0.00000 -0.01044 -0.01045 1.17891 D33 -0.82086 -0.00041 0.00000 -0.01295 -0.01293 -0.83378 D34 -2.95379 -0.00049 0.00000 -0.01242 -0.01234 -2.96612 D35 -0.11490 0.00047 0.00000 0.00440 0.00441 -0.11049 D36 1.64906 0.00045 0.00000 0.05697 0.05679 1.70585 D37 -1.84822 0.00101 0.00000 -0.02161 -0.02152 -1.86974 D38 1.70045 -0.00035 0.00000 -0.00313 -0.00312 1.69733 D39 -2.81877 -0.00038 0.00000 0.04944 0.04926 -2.76951 D40 -0.03287 0.00019 0.00000 -0.02914 -0.02905 -0.06192 D41 -1.88326 0.00047 0.00000 -0.00365 -0.00356 -1.88682 D42 -0.11930 0.00045 0.00000 0.04892 0.04882 -0.07048 D43 2.66660 0.00101 0.00000 -0.02967 -0.02949 2.63711 Item Value Threshold Converged? Maximum Force 0.010983 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.091543 0.001800 NO RMS Displacement 0.024415 0.001200 NO Predicted change in Energy= 2.754852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695013 -1.271650 -0.209440 2 1 0 0.917347 -2.058791 -0.947980 3 6 0 1.445557 -0.091244 -0.250232 4 1 0 2.244520 -0.002750 -1.003984 5 6 0 1.070850 1.017041 0.482604 6 6 0 -0.431967 -1.377730 0.583029 7 1 0 -0.494724 -0.874886 1.560035 8 1 0 -1.105472 -2.238237 0.464380 9 1 0 1.557565 1.986965 0.311201 10 1 0 0.584672 0.912602 1.464720 11 6 0 -1.609261 0.183834 -0.232508 12 1 0 -2.325329 0.108753 0.599491 13 1 0 -1.832147 -0.449468 -1.103497 14 6 0 -0.845524 1.326275 -0.381719 15 1 0 -0.404891 1.566381 -1.360215 16 1 0 -0.989634 2.184773 0.290954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102028 0.000000 3 C 1.399406 2.153393 0.000000 4 H 2.154619 2.447822 1.101960 0.000000 5 C 2.420389 3.395714 1.380489 2.151144 0.000000 6 C 1.381790 2.151391 2.423730 3.401877 2.829041 7 H 2.168856 3.112188 2.766921 3.852048 2.681653 8 H 2.151760 2.473613 3.409985 4.286717 3.915807 9 H 3.410812 4.285273 2.155622 2.482052 1.098647 10 H 2.754259 3.842001 2.165616 3.112470 1.100831 11 C 2.725554 3.453262 3.067229 3.934669 2.896310 12 H 3.417945 4.196172 3.870608 4.844284 3.517482 13 H 2.803901 3.189643 3.405837 4.102277 3.618529 14 C 3.025252 3.858373 2.697351 3.420804 2.124893 15 H 3.253997 3.880738 2.721019 3.099751 2.423957 16 H 3.877537 4.814497 3.376877 4.113621 2.376115 6 7 8 9 10 6 C 0.000000 7 H 1.100605 0.000000 8 H 1.099162 1.852619 0.000000 9 H 3.918329 3.736531 4.996755 0.000000 10 H 2.656418 2.090285 3.712823 1.852400 0.000000 11 C 2.118868 2.361417 2.570192 3.684520 2.867930 12 H 2.407222 2.289390 2.648522 4.322923 3.140526 13 H 2.380450 3.010661 2.487166 4.407689 3.780474 14 C 2.900588 2.956108 3.672765 2.586791 2.371903 15 H 3.527708 3.807323 4.277275 2.611850 3.063808 16 H 3.617697 3.349181 4.427925 2.554949 2.339783 11 12 13 14 15 11 C 0.000000 12 H 1.100278 0.000000 13 H 1.099715 1.858765 0.000000 14 C 1.382291 2.152895 2.155841 0.000000 15 H 2.152595 3.106961 2.483266 1.099665 0.000000 16 H 2.159099 2.487798 3.097345 1.100125 1.857604 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 1.202302 -0.774258 -0.300044 2 1 0 1.742891 -1.322178 -1.088722 3 6 0 1.302220 0.621311 -0.272780 4 1 0 1.934980 1.117299 -1.026389 5 6 0 0.475253 1.379274 0.531811 6 6 0 0.290686 -1.443486 0.493956 7 1 0 0.034130 -1.081786 1.501271 8 1 0 0.101064 -2.513233 0.327100 9 1 0 0.437771 2.471341 0.417744 10 1 0 0.133881 1.006101 1.509581 11 6 0 -1.515486 -0.588904 -0.211050 12 1 0 -2.078707 -1.037760 0.620768 13 1 0 -1.444511 -1.206333 -1.118307 14 6 0 -1.390063 0.785154 -0.294497 15 1 0 -1.152879 1.255692 -1.259692 16 1 0 -1.898091 1.436303 0.432269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752248 3.8570951 2.4551899 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 142.2040547738 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=883512. SCF Done: E(RAM1) = 0.111857647610 A.U. after 15 cycles Convg = 0.4424D-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 -0.000386179 0.000543977 0.000474479 2 1 0.000158066 0.000087539 0.000225977 3 6 -0.000249287 -0.000844709 -0.000113080 4 1 -0.000301195 -0.000073795 -0.000088374 5 6 0.000486737 -0.000382816 0.000497395 6 6 0.001317999 -0.001081585 -0.000048837 7 1 0.000207104 0.000056064 0.000037312 8 1 0.000080866 -0.000026396 0.000253796 9 1 0.000115504 -0.000205039 -0.000296510 10 1 0.000023871 0.000333776 0.000078058 11 6 -0.000103000 0.001708406 -0.000924081 12 1 -0.000193971 -0.000040846 -0.000283124 13 1 0.000286301 -0.000015997 -0.000041261 14 6 -0.001262950 0.000034759 -0.000181331 15 1 -0.000155238 0.000295250 0.000043997 16 1 -0.000024629 -0.000388586 0.000365584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708406 RMS 0.000491196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001616328 RMS 0.000285486 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04516 0.00942 0.01157 0.01963 0.02164 Eigenvalues --- 0.02390 0.02748 0.03004 0.04109 0.04292 Eigenvalues --- 0.04681 0.05288 0.05980 0.06735 0.07272 Eigenvalues --- 0.08015 0.08241 0.08580 0.08723 0.09045 Eigenvalues --- 0.09725 0.11081 0.15680 0.15851 0.17770 Eigenvalues --- 0.20037 0.20931 0.27692 0.31136 0.31245 Eigenvalues --- 0.31410 0.33367 0.33586 0.33858 0.33879 Eigenvalues --- 0.34101 0.34148 0.34384 0.35905 0.46166 Eigenvalues --- 0.54315 0.57620 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D39 1 0.54676 0.35022 0.25780 0.25616 -0.20144 D43 D12 D36 A20 A12 1 0.17028 -0.16317 -0.14678 -0.14005 -0.13347 RFO step: Lambda0=9.792319662D-06 Lambda=-5.94704342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00664483 RMS(Int)= 0.00002367 Iteration 2 RMS(Cart)= 0.00002583 RMS(Int)= 0.00000906 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08253 -0.00018 0.00000 -0.00094 -0.00094 2.08159 R2 2.64449 -0.00096 0.00000 -0.00355 -0.00355 2.64094 R3 2.61121 -0.00095 0.00000 -0.00257 -0.00256 2.60864 R4 2.08240 -0.00016 0.00000 -0.00051 -0.00051 2.08189 R5 2.60875 0.00011 0.00000 0.00150 0.00150 2.61024 R6 2.07614 -0.00008 0.00000 0.00000 0.00000 2.07614 R7 2.08027 0.00003 0.00000 0.00015 0.00015 2.08042 R8 4.01547 0.00076 0.00000 -0.00590 -0.00589 4.00957 R9 2.07984 0.00005 0.00000 -0.00021 -0.00021 2.07963 R10 2.07712 -0.00006 0.00000 -0.00098 -0.00098 2.07613 R11 4.00408 0.00162 0.00000 0.00187 0.00186 4.00594 R12 2.07922 -0.00009 0.00000 -0.00102 -0.00102 2.07821 R13 2.07816 -0.00002 0.00000 -0.00049 -0.00049 2.07767 R14 2.61215 -0.00087 0.00000 -0.00110 -0.00110 2.61105 R15 2.07807 -0.00004 0.00000 -0.00019 -0.00019 2.07788 R16 2.07894 -0.00008 0.00000 -0.00031 -0.00031 2.07863 A1 2.06547 -0.00017 0.00000 0.00085 0.00085 2.06632 A2 2.08755 0.00002 0.00000 0.00044 0.00044 2.08799 A3 2.11636 0.00016 0.00000 -0.00099 -0.00099 2.11537 A4 2.06751 -0.00012 0.00000 0.00048 0.00048 2.06799 A5 2.11313 -0.00003 0.00000 -0.00146 -0.00146 2.11166 A6 2.08913 0.00015 0.00000 0.00074 0.00074 2.08988 A7 2.10098 -0.00004 0.00000 -0.00224 -0.00226 2.09872 A8 2.11451 0.00001 0.00000 0.00144 0.00143 2.11594 A9 1.71702 0.00016 0.00000 0.00092 0.00091 1.71793 A10 2.00270 0.00001 0.00000 -0.00300 -0.00302 1.99968 A11 1.77992 -0.00020 0.00000 0.00526 0.00527 1.78519 A12 1.54919 0.00011 0.00000 0.00406 0.00406 1.55325 A13 2.11827 -0.00001 0.00000 -0.00006 -0.00007 2.11820 A14 2.09202 -0.00005 0.00000 0.00093 0.00094 2.09296 A15 1.74756 -0.00004 0.00000 -0.00447 -0.00448 1.74308 A16 2.00266 0.00000 0.00000 -0.00007 -0.00007 2.00259 A17 1.54407 0.00001 0.00000 -0.00177 -0.00177 1.54229 A18 1.76702 0.00018 0.00000 0.00437 0.00439 1.77140 A19 1.59107 -0.00002 0.00000 -0.00374 -0.00372 1.58734 A20 1.56384 0.00002 0.00000 -0.00124 -0.00123 1.56260 A21 1.92161 0.00002 0.00000 0.00138 0.00135 1.92296 A22 2.01274 -0.00001 0.00000 0.00131 0.00131 2.01405 A23 2.09163 -0.00001 0.00000 0.00120 0.00120 2.09283 A24 2.09722 0.00000 0.00000 -0.00097 -0.00097 2.09625 A25 1.91146 -0.00028 0.00000 -0.00248 -0.00249 1.90896 A26 1.60314 0.00010 0.00000 0.00465 0.00466 1.60780 A27 1.55379 0.00014 0.00000 0.00864 0.00865 1.56244 A28 2.09197 -0.00003 0.00000 -0.00221 -0.00221 2.08976 A29 2.10201 0.00000 0.00000 -0.00202 -0.00203 2.09998 A30 2.01106 0.00006 0.00000 -0.00005 -0.00009 2.01097 D1 -0.02342 0.00007 0.00000 0.00464 0.00464 -0.01879 D2 2.94232 0.00013 0.00000 0.00320 0.00319 2.94551 D3 -2.98651 0.00000 0.00000 0.00263 0.00263 -2.98389 D4 -0.02077 0.00006 0.00000 0.00118 0.00118 -0.01959 D5 2.71417 -0.00010 0.00000 0.00541 0.00541 2.71958 D6 -0.01294 0.00005 0.00000 0.00318 0.00318 -0.00976 D7 -1.92104 -0.00012 0.00000 0.00049 0.00048 -1.92056 D8 -0.60815 -0.00005 0.00000 0.00749 0.00748 -0.60066 D9 2.94793 0.00011 0.00000 0.00526 0.00525 2.95318 D10 1.03983 -0.00007 0.00000 0.00257 0.00255 1.04238 D11 -2.95301 -0.00013 0.00000 -0.01079 -0.01078 -2.96379 D12 0.58797 -0.00006 0.00000 0.00106 0.00106 0.58903 D13 -1.04638 -0.00028 0.00000 -0.00459 -0.00458 -1.05096 D14 0.01059 -0.00010 0.00000 -0.01228 -0.01228 -0.00169 D15 -2.73162 -0.00002 0.00000 -0.00044 -0.00044 -2.73206 D16 1.91722 -0.00024 0.00000 -0.00608 -0.00608 1.91114 D17 0.99859 -0.00023 0.00000 -0.00563 -0.00563 0.99296 D18 -1.14265 -0.00017 0.00000 -0.00461 -0.00460 -1.14725 D19 3.12977 -0.00023 0.00000 -0.00479 -0.00480 3.12497 D20 -3.12690 -0.00028 0.00000 -0.00603 -0.00604 -3.13293 D21 1.01505 -0.00022 0.00000 -0.00502 -0.00501 1.01004 D22 -0.99572 -0.00028 0.00000 -0.00519 -0.00521 -1.00092 D23 -1.11886 -0.00027 0.00000 -0.00780 -0.00780 -1.12666 D24 3.02308 -0.00020 0.00000 -0.00678 -0.00677 3.01632 D25 1.01232 -0.00026 0.00000 -0.00696 -0.00697 1.00535 D26 -2.94964 -0.00013 0.00000 -0.01168 -0.01169 -2.96133 D27 1.32085 -0.00012 0.00000 -0.01296 -0.01297 1.30788 D28 -0.81149 -0.00014 0.00000 -0.01168 -0.01169 -0.82318 D29 -0.82709 -0.00014 0.00000 -0.01244 -0.01244 -0.83952 D30 -2.83978 -0.00013 0.00000 -0.01372 -0.01372 -2.85350 D31 1.31106 -0.00015 0.00000 -0.01244 -0.01244 1.29863 D32 1.17891 -0.00013 0.00000 -0.01260 -0.01260 1.16631 D33 -0.83378 -0.00012 0.00000 -0.01389 -0.01389 -0.84767 D34 -2.96612 -0.00014 0.00000 -0.01260 -0.01261 -2.97873 D35 -0.11049 0.00017 0.00000 0.01012 0.01012 -0.10037 D36 1.70585 0.00009 0.00000 0.01317 0.01317 1.71901 D37 -1.86974 0.00018 0.00000 0.00191 0.00191 -1.86783 D38 1.69733 0.00015 0.00000 0.00696 0.00695 1.70429 D39 -2.76951 0.00007 0.00000 0.01001 0.01000 -2.75951 D40 -0.06192 0.00016 0.00000 -0.00126 -0.00126 -0.06318 D41 -1.88682 0.00013 0.00000 0.01125 0.01125 -1.87557 D42 -0.07048 0.00005 0.00000 0.01429 0.01429 -0.05619 D43 2.63711 0.00014 0.00000 0.00303 0.00304 2.64015 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.027381 0.001800 NO RMS Displacement 0.006648 0.001200 NO Predicted change in Energy=-2.493404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692650 -1.272326 -0.209302 2 1 0 0.913207 -2.060965 -0.946036 3 6 0 1.441985 -0.093495 -0.253303 4 1 0 2.236788 -0.004051 -1.010934 5 6 0 1.068513 1.014487 0.482110 6 6 0 -0.430510 -1.376490 0.586474 7 1 0 -0.492149 -0.866677 1.559808 8 1 0 -1.102652 -2.238423 0.475525 9 1 0 1.561932 1.981748 0.314883 10 1 0 0.586873 0.910379 1.466587 11 6 0 -1.605352 0.184082 -0.237018 12 1 0 -2.325445 0.103228 0.590241 13 1 0 -1.817657 -0.448927 -1.110535 14 6 0 -0.844941 1.328939 -0.379134 15 1 0 -0.408923 1.576037 -1.357846 16 1 0 -0.997743 2.184325 0.295318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101533 0.000000 3 C 1.397527 2.151842 0.000000 4 H 2.153020 2.446829 1.101688 0.000000 5 C 2.418437 3.394426 1.381282 2.152085 0.000000 6 C 1.380434 2.150039 2.420235 3.398497 2.823957 7 H 2.167499 3.111367 2.761532 3.847069 2.671306 8 H 2.150684 2.473057 3.406917 4.284138 3.910937 9 H 3.408727 4.284191 2.154961 2.481254 1.098645 10 H 2.753905 3.841370 2.167256 3.113922 1.100913 11 C 2.720791 3.447619 3.059997 3.923822 2.890722 12 H 3.411791 4.187212 3.865721 4.836243 3.515827 13 H 2.791388 3.175429 3.389166 4.079995 3.606671 14 C 3.026485 3.860559 2.696143 3.416591 2.121775 15 H 3.262788 3.891709 2.726392 3.101099 2.425612 16 H 3.880786 4.818213 3.382561 4.117945 2.381769 6 7 8 9 10 6 C 0.000000 7 H 1.100494 0.000000 8 H 1.098642 1.852045 0.000000 9 H 3.914250 3.725938 4.993562 0.000000 10 H 2.653194 2.081083 3.708322 1.850674 0.000000 11 C 2.119854 2.360487 2.574676 3.683461 2.869779 12 H 2.404238 2.289487 2.644185 4.326241 3.146597 13 H 2.379998 3.010352 2.495820 4.400184 3.777702 14 C 2.902327 2.950371 3.677354 2.588601 2.373177 15 H 3.535288 3.806111 4.288661 2.616657 3.067920 16 H 3.617448 3.341134 4.427661 2.567753 2.346448 11 12 13 14 15 11 C 0.000000 12 H 1.099741 0.000000 13 H 1.099456 1.858860 0.000000 14 C 1.381709 2.152661 2.154514 0.000000 15 H 2.150636 3.104395 2.479147 1.099567 0.000000 16 H 2.157207 2.486109 3.095593 1.099963 1.857330 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 1.224777 -0.736746 -0.300729 2 1 0 1.781528 -1.268917 -1.088255 3 6 0 1.279606 0.659485 -0.275996 4 1 0 1.891572 1.174821 -1.033388 5 6 0 0.430517 1.390367 0.531965 6 6 0 0.337910 -1.431851 0.496702 7 1 0 0.067726 -1.072355 1.501118 8 1 0 0.184743 -2.507962 0.336896 9 1 0 0.365339 2.481599 0.422485 10 1 0 0.105593 1.008355 1.512016 11 6 0 -1.492734 -0.634341 -0.214984 12 1 0 -2.041666 -1.108227 0.611777 13 1 0 -1.393579 -1.242969 -1.125228 14 6 0 -1.415201 0.743127 -0.290430 15 1 0 -1.201173 1.225282 -1.255192 16 1 0 -1.949335 1.370124 0.438605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810758 3.8610574 2.4606158 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 142.2562276721 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=883512. SCF Done: E(RAM1) = 0.111832136844 A.U. after 12 cycles Convg = 0.8643D-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 0.000196652 -0.000737358 -0.000290984 2 1 0.000236816 -0.000251433 -0.000060383 3 6 0.000442575 0.000894740 0.000032685 4 1 -0.000041869 0.000034873 -0.000059270 5 6 0.000783145 -0.000069180 0.000286933 6 6 -0.000239062 -0.000981756 0.000927505 7 1 0.000178160 -0.000095707 0.000299688 8 1 -0.000246572 -0.000202910 0.000136252 9 1 -0.000165517 0.000019099 -0.000562010 10 1 -0.000062129 0.000200316 -0.000046644 11 6 -0.000465094 0.000391704 -0.000751340 12 1 -0.000498760 -0.000015621 -0.000081690 13 1 -0.000008471 -0.000090210 -0.000201246 14 6 -0.000663534 0.000792182 -0.000230703 15 1 0.000247100 0.000365207 0.000055019 16 1 0.000306559 -0.000253948 0.000546187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981756 RMS 0.000409029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001563631 RMS 0.000306908 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04758 0.00229 0.01289 0.01985 0.02163 Eigenvalues --- 0.02509 0.02900 0.02971 0.04096 0.04318 Eigenvalues --- 0.04770 0.05261 0.05975 0.06757 0.07294 Eigenvalues --- 0.08107 0.08256 0.08566 0.08723 0.09077 Eigenvalues --- 0.09722 0.11084 0.15660 0.15845 0.17432 Eigenvalues --- 0.20055 0.20932 0.27502 0.31137 0.31245 Eigenvalues --- 0.31409 0.33340 0.33476 0.33839 0.33882 Eigenvalues --- 0.34095 0.34148 0.34320 0.36107 0.46119 Eigenvalues --- 0.54490 0.58133 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.56778 0.34139 0.27952 0.26598 0.19636 D39 D12 A20 R14 D7 1 -0.17871 -0.16213 -0.13509 -0.13380 0.13231 RFO step: Lambda0=1.567674844D-06 Lambda=-1.36241574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02338479 RMS(Int)= 0.00029707 Iteration 2 RMS(Cart)= 0.00036906 RMS(Int)= 0.00008623 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08159 0.00027 0.00000 0.00161 0.00161 2.08320 R2 2.64094 0.00127 0.00000 0.00642 0.00646 2.64740 R3 2.60864 0.00115 0.00000 0.01000 0.00997 2.61861 R4 2.08189 0.00001 0.00000 0.00020 0.00020 2.08209 R5 2.61024 0.00002 0.00000 -0.00073 -0.00066 2.60958 R6 2.07614 0.00003 0.00000 0.00085 0.00085 2.07698 R7 2.08042 -0.00003 0.00000 -0.00069 -0.00069 2.07974 R8 4.00957 0.00027 0.00000 -0.00174 -0.00172 4.00785 R9 2.07963 0.00021 0.00000 0.00139 0.00139 2.08102 R10 2.07613 0.00030 0.00000 0.00064 0.00064 2.07677 R11 4.00594 0.00156 0.00000 -0.00304 -0.00308 4.00286 R12 2.07821 0.00027 0.00000 0.00048 0.00048 2.07869 R13 2.07767 0.00021 0.00000 0.00098 0.00098 2.07865 R14 2.61105 0.00083 0.00000 0.00306 0.00303 2.61408 R15 2.07788 0.00013 0.00000 0.00037 0.00037 2.07825 R16 2.07863 0.00009 0.00000 -0.00021 -0.00021 2.07842 A1 2.06632 -0.00013 0.00000 0.00037 0.00039 2.06671 A2 2.08799 0.00005 0.00000 0.00074 0.00078 2.08877 A3 2.11537 0.00007 0.00000 -0.00248 -0.00259 2.11278 A4 2.06799 -0.00006 0.00000 0.00149 0.00147 2.06946 A5 2.11166 0.00011 0.00000 -0.00148 -0.00149 2.11017 A6 2.08988 -0.00006 0.00000 -0.00113 -0.00114 2.08874 A7 2.09872 0.00003 0.00000 0.00234 0.00233 2.10105 A8 2.11594 -0.00003 0.00000 0.00212 0.00215 2.11809 A9 1.71793 0.00014 0.00000 -0.00169 -0.00184 1.71609 A10 1.99968 0.00009 0.00000 -0.00301 -0.00302 1.99666 A11 1.78519 -0.00030 0.00000 -0.00389 -0.00377 1.78142 A12 1.55325 -0.00009 0.00000 0.00185 0.00185 1.55510 A13 2.11820 -0.00005 0.00000 -0.00117 -0.00125 2.11695 A14 2.09296 0.00009 0.00000 0.00616 0.00625 2.09921 A15 1.74308 -0.00027 0.00000 -0.01855 -0.01874 1.72434 A16 2.00259 -0.00007 0.00000 -0.00193 -0.00196 2.00063 A17 1.54229 0.00014 0.00000 -0.00013 -0.00017 1.54212 A18 1.77140 0.00022 0.00000 0.01134 0.01153 1.78293 A19 1.58734 -0.00001 0.00000 -0.01012 -0.00999 1.57736 A20 1.56260 0.00022 0.00000 0.00254 0.00276 1.56536 A21 1.92296 -0.00010 0.00000 0.00345 0.00306 1.92602 A22 2.01405 -0.00007 0.00000 0.00135 0.00133 2.01538 A23 2.09283 0.00006 0.00000 0.00643 0.00648 2.09930 A24 2.09625 -0.00004 0.00000 -0.00611 -0.00611 2.09014 A25 1.90896 0.00034 0.00000 -0.00008 -0.00042 1.90854 A26 1.60780 -0.00040 0.00000 -0.00432 -0.00423 1.60357 A27 1.56244 -0.00023 0.00000 0.00322 0.00340 1.56583 A28 2.08976 0.00009 0.00000 -0.00300 -0.00295 2.08681 A29 2.09998 0.00004 0.00000 0.00281 0.00281 2.10279 A30 2.01097 -0.00003 0.00000 0.00078 0.00077 2.01173 D1 -0.01879 0.00006 0.00000 0.00164 0.00163 -0.01716 D2 2.94551 0.00000 0.00000 -0.00567 -0.00576 2.93974 D3 -2.98389 0.00013 0.00000 0.01044 0.01049 -2.97339 D4 -0.01959 0.00007 0.00000 0.00313 0.00310 -0.01649 D5 2.71958 -0.00015 0.00000 0.03469 0.03471 2.75429 D6 -0.00976 -0.00004 0.00000 0.02644 0.02640 0.01664 D7 -1.92056 -0.00016 0.00000 0.02270 0.02262 -1.89794 D8 -0.60066 -0.00024 0.00000 0.02574 0.02570 -0.57497 D9 2.95318 -0.00013 0.00000 0.01749 0.01738 2.97056 D10 1.04238 -0.00025 0.00000 0.01375 0.01360 1.05598 D11 -2.96379 0.00026 0.00000 -0.00120 -0.00111 -2.96490 D12 0.58903 -0.00002 0.00000 -0.00465 -0.00461 0.58441 D13 -1.05096 0.00001 0.00000 -0.00620 -0.00608 -1.05704 D14 -0.00169 0.00020 0.00000 -0.00834 -0.00832 -0.01001 D15 -2.73206 -0.00008 0.00000 -0.01179 -0.01183 -2.74389 D16 1.91114 -0.00006 0.00000 -0.01334 -0.01329 1.89785 D17 0.99296 -0.00021 0.00000 -0.02757 -0.02754 0.96542 D18 -1.14725 -0.00023 0.00000 -0.02237 -0.02235 -1.16960 D19 3.12497 -0.00019 0.00000 -0.02323 -0.02320 3.10177 D20 -3.13293 -0.00022 0.00000 -0.02692 -0.02691 3.12334 D21 1.01004 -0.00024 0.00000 -0.02172 -0.02172 0.98833 D22 -1.00092 -0.00020 0.00000 -0.02258 -0.02256 -1.02349 D23 -1.12666 -0.00017 0.00000 -0.02991 -0.02989 -1.15655 D24 3.01632 -0.00019 0.00000 -0.02471 -0.02470 2.99161 D25 1.00535 -0.00015 0.00000 -0.02557 -0.02555 0.97980 D26 -2.96133 -0.00004 0.00000 -0.04851 -0.04852 -3.00985 D27 1.30788 0.00002 0.00000 -0.04992 -0.04990 1.25798 D28 -0.82318 -0.00001 0.00000 -0.04511 -0.04512 -0.86830 D29 -0.83952 -0.00009 0.00000 -0.05109 -0.05108 -0.89060 D30 -2.85350 -0.00003 0.00000 -0.05249 -0.05246 -2.90596 D31 1.29863 -0.00006 0.00000 -0.04769 -0.04768 1.25095 D32 1.16631 -0.00012 0.00000 -0.05238 -0.05237 1.11394 D33 -0.84767 -0.00006 0.00000 -0.05378 -0.05375 -0.90142 D34 -2.97873 -0.00009 0.00000 -0.04898 -0.04896 -3.02769 D35 -0.10037 0.00031 0.00000 0.04407 0.04415 -0.05622 D36 1.71901 0.00009 0.00000 0.03706 0.03707 1.75608 D37 -1.86783 0.00035 0.00000 0.03876 0.03884 -1.82899 D38 1.70429 0.00026 0.00000 0.03695 0.03694 1.74123 D39 -2.75951 0.00004 0.00000 0.02994 0.02985 -2.72966 D40 -0.06318 0.00030 0.00000 0.03163 0.03163 -0.03155 D41 -1.87557 0.00012 0.00000 0.04160 0.04169 -1.83388 D42 -0.05619 -0.00010 0.00000 0.03459 0.03460 -0.02158 D43 2.64015 0.00016 0.00000 0.03629 0.03638 2.67653 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.094942 0.001800 NO RMS Displacement 0.023428 0.001200 NO Predicted change in Energy=-7.074156D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684251 -1.275409 -0.207650 2 1 0 0.889885 -2.062798 -0.951279 3 6 0 1.436777 -0.094954 -0.261260 4 1 0 2.217407 -0.002295 -1.033256 5 6 0 1.073323 1.012121 0.479860 6 6 0 -0.434425 -1.373715 0.604194 7 1 0 -0.491634 -0.840810 1.566196 8 1 0 -1.106081 -2.239435 0.519577 9 1 0 1.564612 1.980512 0.309980 10 1 0 0.600210 0.909523 1.468214 11 6 0 -1.594847 0.176633 -0.254124 12 1 0 -2.338644 0.074879 0.549866 13 1 0 -1.767416 -0.451437 -1.140515 14 6 0 -0.844182 1.332993 -0.367649 15 1 0 -0.408714 1.603942 -1.340499 16 1 0 -1.003947 2.172120 0.325182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102384 0.000000 3 C 1.400944 2.155836 0.000000 4 H 2.157084 2.452490 1.101792 0.000000 5 C 2.420091 3.396607 1.380932 2.151160 0.000000 6 C 1.385710 2.155952 2.426034 3.405033 2.825062 7 H 2.172121 3.120822 2.759469 3.846968 2.657550 8 H 2.159513 2.485659 3.416817 4.296703 3.914588 9 H 3.412330 4.288868 2.156436 2.482327 1.099093 10 H 2.754907 3.843508 2.167926 3.115139 1.100549 11 C 2.702753 3.416866 3.043774 3.895169 2.890659 12 H 3.396322 4.152891 3.865304 4.823881 3.539045 13 H 2.749516 3.113446 3.341710 4.011490 3.582934 14 C 3.027452 3.857332 2.693163 3.405782 2.120862 15 H 3.281551 3.909327 2.730722 3.093688 2.420825 16 H 3.875485 4.811496 3.382407 4.117106 2.384235 6 7 8 9 10 6 C 0.000000 7 H 1.101230 0.000000 8 H 1.098978 1.851785 0.000000 9 H 3.915808 3.710267 4.998448 0.000000 10 H 2.651448 2.065282 3.705034 1.848945 0.000000 11 C 2.118223 2.359202 2.583581 3.681627 2.884762 12 H 2.393204 2.298447 2.622247 4.350217 3.190118 13 H 2.381485 3.017534 2.527885 4.372725 3.776683 14 C 2.904935 2.930779 3.690258 2.584715 2.374024 15 H 3.556534 3.799021 4.326401 2.599982 3.064151 16 H 3.602104 3.298535 4.417017 2.575741 2.339657 11 12 13 14 15 11 C 0.000000 12 H 1.099994 0.000000 13 H 1.099973 1.860295 0.000000 14 C 1.383314 2.158264 2.152644 0.000000 15 H 2.150426 3.104214 2.471972 1.099765 0.000000 16 H 2.160261 2.496061 3.100678 1.099852 1.857854 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 1.236034 -0.712606 -0.302687 2 1 0 1.790818 -1.235812 -1.098753 3 6 0 1.258651 0.688036 -0.284358 4 1 0 1.842692 1.215745 -1.055309 5 6 0 0.402439 1.400579 0.531825 6 6 0 0.368642 -1.424202 0.510612 7 1 0 0.082366 -1.051037 1.506353 8 1 0 0.244788 -2.507671 0.374565 9 1 0 0.308294 2.490146 0.422349 10 1 0 0.094698 1.014189 1.515291 11 6 0 -1.465456 -0.668843 -0.232614 12 1 0 -2.012021 -1.186663 0.569332 13 1 0 -1.322058 -1.247184 -1.157222 14 6 0 -1.434378 0.713451 -0.275651 15 1 0 -1.245931 1.222480 -1.232134 16 1 0 -1.979239 1.307313 0.472767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3608746 3.8771942 2.4691363 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 142.2684556856 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=883512. SCF Done: E(RAM1) = 0.111847760341 A.U. after 14 cycles Convg = 0.1832D-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 -0.002775719 0.001097833 0.002742052 2 1 0.000301769 0.000164939 0.001060125 3 6 -0.001971875 -0.002196792 -0.000027244 4 1 -0.000024642 -0.000403896 0.000262127 5 6 0.000856612 0.000400533 0.000142148 6 6 0.005252450 0.000406725 -0.002543506 7 1 0.000586653 -0.000883691 0.000080249 8 1 0.000281768 0.000392276 -0.000586554 9 1 -0.000068785 -0.000331418 -0.000663404 10 1 -0.000029365 0.000041112 0.000215997 11 6 -0.000200868 0.001528173 -0.001082170 12 1 -0.000125501 0.000400248 -0.000267639 13 1 -0.000630981 0.000213730 -0.000006251 14 6 -0.001704184 -0.000844301 0.000067284 15 1 0.000388445 0.000357313 0.000271311 16 1 -0.000135778 -0.000342784 0.000335477 ------------------------------------------------------------------- Cartesian Forces: Max 0.005252450 RMS 0.001229235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005531382 RMS 0.000797587 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04501 0.00185 0.01180 0.01984 0.02171 Eigenvalues --- 0.02495 0.02751 0.02995 0.04064 0.04308 Eigenvalues --- 0.04745 0.05229 0.05989 0.06721 0.07271 Eigenvalues --- 0.08132 0.08233 0.08555 0.08734 0.09084 Eigenvalues --- 0.09669 0.11088 0.15599 0.15832 0.17238 Eigenvalues --- 0.20024 0.20883 0.27366 0.31137 0.31245 Eigenvalues --- 0.31409 0.33289 0.33428 0.33833 0.33882 Eigenvalues --- 0.34093 0.34147 0.34294 0.36243 0.46233 Eigenvalues --- 0.54488 0.58437 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.56122 0.34558 0.29314 0.27751 0.20505 D39 D12 A20 D7 R14 1 -0.16559 -0.15180 -0.13927 0.13845 -0.13215 RFO step: Lambda0=3.087406810D-06 Lambda=-1.75882903D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00665749 RMS(Int)= 0.00001983 Iteration 2 RMS(Cart)= 0.00002399 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08320 -0.00078 0.00000 -0.00204 -0.00204 2.08117 R2 2.64740 -0.00284 0.00000 -0.00564 -0.00564 2.64176 R3 2.61861 -0.00553 0.00000 -0.01443 -0.01442 2.60419 R4 2.08209 -0.00024 0.00000 -0.00046 -0.00046 2.08162 R5 2.60958 -0.00009 0.00000 0.00125 0.00124 2.61082 R6 2.07698 -0.00022 0.00000 -0.00067 -0.00067 2.07632 R7 2.07974 0.00020 0.00000 0.00044 0.00044 2.08018 R8 4.00785 0.00053 0.00000 0.00911 0.00910 4.01695 R9 2.08102 -0.00039 0.00000 -0.00157 -0.00157 2.07945 R10 2.07677 -0.00044 0.00000 -0.00159 -0.00159 2.07518 R11 4.00286 0.00208 0.00000 -0.00327 -0.00326 3.99960 R12 2.07869 -0.00015 0.00000 -0.00077 -0.00077 2.07791 R13 2.07865 -0.00002 0.00000 -0.00039 -0.00039 2.07826 R14 2.61408 -0.00146 0.00000 -0.00134 -0.00134 2.61274 R15 2.07825 0.00000 0.00000 -0.00005 -0.00005 2.07820 R16 2.07842 -0.00003 0.00000 -0.00015 -0.00015 2.07827 A1 2.06671 -0.00011 0.00000 0.00015 0.00015 2.06686 A2 2.08877 -0.00012 0.00000 -0.00037 -0.00038 2.08840 A3 2.11278 0.00025 0.00000 0.00041 0.00042 2.11320 A4 2.06946 -0.00027 0.00000 -0.00202 -0.00201 2.06745 A5 2.11017 -0.00010 0.00000 0.00123 0.00122 2.11139 A6 2.08874 0.00041 0.00000 0.00143 0.00143 2.09017 A7 2.10105 0.00016 0.00000 -0.00084 -0.00084 2.10021 A8 2.11809 -0.00041 0.00000 -0.00030 -0.00030 2.11779 A9 1.71609 0.00045 0.00000 0.00146 0.00144 1.71754 A10 1.99666 0.00022 0.00000 0.00034 0.00035 1.99700 A11 1.78142 -0.00035 0.00000 0.00478 0.00480 1.78622 A12 1.55510 -0.00008 0.00000 -0.00432 -0.00432 1.55078 A13 2.11695 -0.00008 0.00000 -0.00040 -0.00042 2.11654 A14 2.09921 -0.00044 0.00000 -0.00195 -0.00195 2.09726 A15 1.72434 0.00132 0.00000 0.00554 0.00554 1.72988 A16 2.00063 0.00022 0.00000 0.00079 0.00079 2.00142 A17 1.54212 0.00006 0.00000 0.00305 0.00305 1.54518 A18 1.78293 -0.00063 0.00000 -0.00460 -0.00459 1.77834 A19 1.57736 0.00089 0.00000 -0.00011 -0.00010 1.57726 A20 1.56536 0.00051 0.00000 0.00368 0.00368 1.56904 A21 1.92602 -0.00117 0.00000 -0.00345 -0.00346 1.92256 A22 2.01538 -0.00009 0.00000 -0.00119 -0.00119 2.01419 A23 2.09930 -0.00018 0.00000 -0.00061 -0.00062 2.09869 A24 2.09014 0.00020 0.00000 0.00176 0.00177 2.09191 A25 1.90854 -0.00013 0.00000 0.00135 0.00132 1.90986 A26 1.60357 -0.00001 0.00000 -0.00624 -0.00622 1.59735 A27 1.56583 -0.00010 0.00000 0.00422 0.00422 1.57006 A28 2.08681 -0.00002 0.00000 0.00138 0.00138 2.08819 A29 2.10279 0.00015 0.00000 -0.00122 -0.00122 2.10156 A30 2.01173 -0.00002 0.00000 0.00007 0.00007 2.01181 D1 -0.01716 0.00002 0.00000 -0.00012 -0.00011 -0.01727 D2 2.93974 0.00027 0.00000 0.00401 0.00401 2.94376 D3 -2.97339 -0.00016 0.00000 -0.00127 -0.00126 -2.97465 D4 -0.01649 0.00010 0.00000 0.00286 0.00286 -0.01363 D5 2.75429 -0.00097 0.00000 -0.00692 -0.00691 2.74738 D6 0.01664 -0.00013 0.00000 -0.00253 -0.00253 0.01411 D7 -1.89794 -0.00009 0.00000 0.00005 0.00006 -1.89788 D8 -0.57497 -0.00079 0.00000 -0.00569 -0.00569 -0.58066 D9 2.97056 0.00005 0.00000 -0.00130 -0.00131 2.96926 D10 1.05598 0.00009 0.00000 0.00128 0.00128 1.05726 D11 -2.96490 -0.00006 0.00000 -0.00249 -0.00248 -2.96738 D12 0.58441 -0.00002 0.00000 -0.00027 -0.00027 0.58414 D13 -1.05704 -0.00013 0.00000 0.00400 0.00401 -1.05303 D14 -0.01001 0.00013 0.00000 0.00132 0.00133 -0.00868 D15 -2.74389 0.00017 0.00000 0.00354 0.00354 -2.74035 D16 1.89785 0.00006 0.00000 0.00781 0.00783 1.90567 D17 0.96542 -0.00069 0.00000 -0.01328 -0.01329 0.95213 D18 -1.16960 -0.00063 0.00000 -0.01242 -0.01243 -1.18203 D19 3.10177 -0.00060 0.00000 -0.01257 -0.01257 3.08920 D20 3.12334 -0.00048 0.00000 -0.01214 -0.01214 3.11121 D21 0.98833 -0.00041 0.00000 -0.01128 -0.01128 0.97705 D22 -1.02349 -0.00039 0.00000 -0.01143 -0.01142 -1.03491 D23 -1.15655 -0.00030 0.00000 -0.01239 -0.01239 -1.16894 D24 2.99161 -0.00023 0.00000 -0.01153 -0.01153 2.98008 D25 0.97980 -0.00021 0.00000 -0.01167 -0.01167 0.96813 D26 -3.00985 -0.00005 0.00000 -0.00729 -0.00730 -3.01715 D27 1.25798 0.00005 0.00000 -0.00611 -0.00613 1.25185 D28 -0.86830 -0.00014 0.00000 -0.00885 -0.00887 -0.87716 D29 -0.89060 -0.00004 0.00000 -0.00686 -0.00685 -0.89746 D30 -2.90596 0.00006 0.00000 -0.00569 -0.00568 -2.91164 D31 1.25095 -0.00013 0.00000 -0.00842 -0.00842 1.24253 D32 1.11394 0.00016 0.00000 -0.00568 -0.00568 1.10825 D33 -0.90142 0.00025 0.00000 -0.00451 -0.00451 -0.90593 D34 -3.02769 0.00007 0.00000 -0.00725 -0.00725 -3.03494 D35 -0.05622 -0.00023 0.00000 0.01018 0.01016 -0.04605 D36 1.75608 -0.00035 0.00000 0.00395 0.00394 1.76002 D37 -1.82899 -0.00009 0.00000 0.00456 0.00456 -1.82443 D38 1.74123 0.00000 0.00000 0.00736 0.00736 1.74858 D39 -2.72966 -0.00012 0.00000 0.00114 0.00113 -2.72853 D40 -0.03155 0.00014 0.00000 0.00175 0.00175 -0.02980 D41 -1.83388 -0.00020 0.00000 0.00696 0.00696 -1.82692 D42 -0.02158 -0.00032 0.00000 0.00074 0.00074 -0.02085 D43 2.67653 -0.00006 0.00000 0.00135 0.00135 2.67788 Item Value Threshold Converged? Maximum Force 0.005531 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.019999 0.001800 NO RMS Displacement 0.006658 0.001200 NO Predicted change in Energy=-8.668617D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682937 -1.275050 -0.204177 2 1 0 0.888847 -2.065547 -0.942818 3 6 0 1.435908 -0.098586 -0.261253 4 1 0 2.218027 -0.012878 -1.032194 5 6 0 1.076204 1.012349 0.477136 6 6 0 -0.431079 -1.368246 0.601668 7 1 0 -0.486588 -0.836077 1.563223 8 1 0 -1.102677 -2.232928 0.516860 9 1 0 1.571891 1.977618 0.304571 10 1 0 0.603733 0.913828 1.466474 11 6 0 -1.596661 0.175224 -0.257799 12 1 0 -2.342299 0.067907 0.543197 13 1 0 -1.765709 -0.450009 -1.146613 14 6 0 -0.849652 1.333867 -0.363232 15 1 0 -0.412198 1.612684 -1.332933 16 1 0 -1.014108 2.167715 0.334728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101306 0.000000 3 C 1.397960 2.152380 0.000000 4 H 2.152950 2.447071 1.101547 0.000000 5 C 2.418892 3.394821 1.381586 2.152424 0.000000 6 C 1.378079 2.147992 2.417087 3.394744 2.820398 7 H 2.164298 3.111858 2.751108 3.837810 2.653032 8 H 2.150776 2.474842 3.406653 4.284304 3.909082 9 H 3.410120 4.285990 2.156217 2.483246 1.098740 10 H 2.754730 3.842220 2.168534 3.115778 1.100784 11 C 2.702357 3.415853 3.044906 3.897039 2.895706 12 H 3.393251 4.147309 3.866485 4.825449 3.547182 13 H 2.750408 3.114187 3.340316 4.009280 3.584902 14 C 3.029946 3.861905 2.699278 3.416414 2.125679 15 H 3.288224 3.921006 2.737231 3.106602 2.419110 16 H 3.875953 4.813924 3.390264 4.131605 2.392605 6 7 8 9 10 6 C 0.000000 7 H 1.100397 0.000000 8 H 1.098139 1.850847 0.000000 9 H 3.910878 3.706537 4.992703 0.000000 10 H 2.650772 2.064056 3.703468 1.849053 0.000000 11 C 2.116498 2.360320 2.577462 3.688442 2.891433 12 H 2.391384 2.302456 2.613657 4.361745 3.201114 13 H 2.383460 3.021326 2.526966 4.374801 3.781869 14 C 2.899595 2.924329 3.682473 2.593115 2.374149 15 H 3.553728 3.793373 4.322872 2.598308 3.058953 16 H 3.593634 3.287894 4.405301 2.593152 2.338908 11 12 13 14 15 11 C 0.000000 12 H 1.099585 0.000000 13 H 1.099766 1.859072 0.000000 14 C 1.382603 2.156911 2.152919 0.000000 15 H 2.150618 3.103464 2.474148 1.099738 0.000000 16 H 2.158814 2.493340 3.100283 1.099772 1.857808 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 1.227230 -0.727200 -0.298456 2 1 0 1.777749 -1.260855 -1.089037 3 6 0 1.267389 0.670134 -0.286819 4 1 0 1.861466 1.184595 -1.058705 5 6 0 0.420699 1.399041 0.525950 6 6 0 0.353857 -1.420526 0.511247 7 1 0 0.074200 -1.041909 1.505890 8 1 0 0.217626 -2.501937 0.377448 9 1 0 0.343600 2.489062 0.411315 10 1 0 0.107987 1.021863 1.511684 11 6 0 -1.473396 -0.655288 -0.233818 12 1 0 -2.023837 -1.171000 0.566271 13 1 0 -1.335513 -1.232735 -1.159576 14 6 0 -1.431265 0.726159 -0.271529 15 1 0 -1.240179 1.238695 -1.225582 16 1 0 -1.970184 1.320298 0.480843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761020 3.8724628 2.4686935 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 142.3149781034 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=883512. SCF Done: E(RAM1) = 0.111777998142 A.U. after 12 cycles Convg = 0.4037D-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 0.001613251 -0.000762047 -0.001654169 2 1 0.000643411 -0.000533338 0.000058134 3 6 0.000498259 0.002313699 0.000366051 4 1 0.000157937 0.000035332 0.000062969 5 6 0.001598326 -0.000735404 -0.000048812 6 6 -0.001188351 -0.001565851 0.002605406 7 1 -0.000002866 -0.000329953 0.000766330 8 1 -0.000562370 -0.000294973 -0.000264164 9 1 -0.000244090 -0.000096622 -0.000782646 10 1 -0.000070917 0.000100518 -0.000042313 11 6 -0.000349867 0.002132610 -0.001264229 12 1 -0.000335497 0.000298031 0.000049488 13 1 -0.000438782 0.000084100 -0.000123484 14 6 -0.001954337 -0.000594324 -0.000468554 15 1 0.000399960 0.000316197 0.000281068 16 1 0.000235933 -0.000367973 0.000458923 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605406 RMS 0.000910870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003516435 RMS 0.000595634 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04610 -0.02289 0.01234 0.01951 0.02177 Eigenvalues --- 0.02346 0.02742 0.02898 0.04060 0.04305 Eigenvalues --- 0.04711 0.05203 0.05991 0.06712 0.07220 Eigenvalues --- 0.08126 0.08192 0.08541 0.08694 0.09076 Eigenvalues --- 0.09682 0.11082 0.15594 0.15833 0.17172 Eigenvalues --- 0.20126 0.20890 0.26430 0.31136 0.31246 Eigenvalues --- 0.31409 0.32926 0.33395 0.33819 0.33886 Eigenvalues --- 0.34089 0.34148 0.34245 0.40129 0.46918 Eigenvalues --- 0.55133 0.60034 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.59058 0.29982 0.26559 0.25361 0.23881 D41 D7 R14 D12 A12 1 0.20212 0.13907 -0.13560 -0.13544 -0.13204 RFO step: Lambda0=3.060049184D-05 Lambda=-2.29220535D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08530295 RMS(Int)= 0.00389108 Iteration 2 RMS(Cart)= 0.00471572 RMS(Int)= 0.00144574 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00144573 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08117 0.00046 0.00000 0.00868 0.00868 2.08985 R2 2.64176 0.00176 0.00000 -0.00385 -0.00276 2.63900 R3 2.60419 0.00352 0.00000 0.10544 0.10492 2.70911 R4 2.08162 0.00007 0.00000 0.00109 0.00109 2.08271 R5 2.61082 -0.00097 0.00000 0.00193 0.00359 2.61441 R6 2.07632 -0.00007 0.00000 -0.00237 -0.00237 2.07394 R7 2.08018 -0.00002 0.00000 -0.00088 -0.00088 2.07930 R8 4.01695 0.00092 0.00000 -0.06718 -0.06757 3.94938 R9 2.07945 0.00051 0.00000 0.01232 0.01232 2.09177 R10 2.07518 0.00060 0.00000 0.01170 0.01170 2.08688 R11 3.99960 0.00265 0.00000 -0.10712 -0.10741 3.89219 R12 2.07791 0.00023 0.00000 0.00468 0.00468 2.08259 R13 2.07826 0.00012 0.00000 0.00119 0.00119 2.07945 R14 2.61274 -0.00060 0.00000 0.00990 0.00869 2.62144 R15 2.07820 -0.00001 0.00000 -0.00135 -0.00135 2.07685 R16 2.07827 -0.00002 0.00000 -0.00071 -0.00071 2.07755 A1 2.06686 -0.00012 0.00000 0.00044 0.00188 2.06874 A2 2.08840 0.00037 0.00000 0.00719 0.00870 2.09709 A3 2.11320 -0.00026 0.00000 -0.00578 -0.00883 2.10438 A4 2.06745 -0.00002 0.00000 0.00347 0.00375 2.07120 A5 2.11139 0.00008 0.00000 0.00617 0.00535 2.11674 A6 2.09017 -0.00008 0.00000 -0.00671 -0.00641 2.08377 A7 2.10021 -0.00023 0.00000 -0.02543 -0.02526 2.07495 A8 2.11779 0.00007 0.00000 0.00084 0.00053 2.11832 A9 1.71754 0.00055 0.00000 0.04133 0.03862 1.75615 A10 1.99700 0.00023 0.00000 0.01016 0.00983 2.00683 A11 1.78622 -0.00030 0.00000 -0.00748 -0.00565 1.78057 A12 1.55078 -0.00043 0.00000 0.00334 0.00393 1.55472 A13 2.11654 -0.00008 0.00000 -0.01111 -0.01328 2.10326 A14 2.09726 0.00020 0.00000 -0.00501 -0.00364 2.09362 A15 1.72988 -0.00026 0.00000 0.00801 0.00621 1.73608 A16 2.00142 -0.00013 0.00000 -0.00348 -0.00392 1.99750 A17 1.54518 0.00015 0.00000 0.05361 0.05420 1.59937 A18 1.77834 0.00014 0.00000 -0.01058 -0.00965 1.76869 A19 1.57726 0.00006 0.00000 -0.01512 -0.01410 1.56315 A20 1.56904 0.00055 0.00000 0.08571 0.08907 1.65812 A21 1.92256 -0.00033 0.00000 -0.00932 -0.01518 1.90738 A22 2.01419 -0.00003 0.00000 -0.00388 -0.00476 2.00943 A23 2.09869 0.00002 0.00000 -0.01611 -0.01504 2.08365 A24 2.09191 -0.00010 0.00000 -0.00460 -0.00624 2.08566 A25 1.90986 0.00089 0.00000 0.04179 0.03597 1.94583 A26 1.59735 -0.00083 0.00000 -0.05307 -0.05143 1.54592 A27 1.57006 -0.00032 0.00000 0.04606 0.05007 1.62013 A28 2.08819 0.00028 0.00000 0.01340 0.01422 2.10241 A29 2.10156 -0.00019 0.00000 -0.03120 -0.03233 2.06923 A30 2.01181 -0.00001 0.00000 0.00233 0.00260 2.01441 D1 -0.01727 0.00015 0.00000 0.05409 0.05409 0.03683 D2 2.94376 0.00003 0.00000 0.07186 0.07141 3.01517 D3 -2.97465 0.00021 0.00000 0.04184 0.04203 -2.93263 D4 -0.01363 0.00009 0.00000 0.05962 0.05935 0.04572 D5 2.74738 -0.00037 0.00000 -0.11090 -0.11032 2.63706 D6 0.01411 -0.00029 0.00000 -0.05389 -0.05407 -0.03996 D7 -1.89788 -0.00037 0.00000 -0.04453 -0.04515 -1.94303 D8 -0.58066 -0.00048 0.00000 -0.09923 -0.09881 -0.67946 D9 2.96926 -0.00041 0.00000 -0.04223 -0.04256 2.92670 D10 1.05726 -0.00048 0.00000 -0.03287 -0.03363 1.02363 D11 -2.96738 0.00043 0.00000 0.02658 0.02770 -2.93968 D12 0.58414 0.00018 0.00000 0.06580 0.06577 0.64991 D13 -1.05303 0.00034 0.00000 0.03605 0.03683 -1.01620 D14 -0.00868 0.00031 0.00000 0.04565 0.04619 0.03751 D15 -2.74035 0.00007 0.00000 0.08486 0.08426 -2.65609 D16 1.90567 0.00023 0.00000 0.05511 0.05532 1.96099 D17 0.95213 0.00005 0.00000 -0.15684 -0.15759 0.79453 D18 -1.18203 -0.00012 0.00000 -0.15905 -0.15893 -1.34097 D19 3.08920 -0.00009 0.00000 -0.16209 -0.16076 2.92844 D20 3.11121 -0.00010 0.00000 -0.17163 -0.17256 2.93864 D21 0.97705 -0.00027 0.00000 -0.17383 -0.17390 0.80314 D22 -1.03491 -0.00024 0.00000 -0.17687 -0.17573 -1.21064 D23 -1.16894 0.00001 0.00000 -0.16101 -0.16204 -1.33098 D24 2.98008 -0.00016 0.00000 -0.16321 -0.16337 2.81671 D25 0.96813 -0.00013 0.00000 -0.16626 -0.16520 0.80293 D26 -3.01715 0.00025 0.00000 -0.09346 -0.09225 -3.10940 D27 1.25185 0.00027 0.00000 -0.09010 -0.08856 1.16329 D28 -0.87716 0.00021 0.00000 -0.11997 -0.11789 -0.99505 D29 -0.89746 0.00017 0.00000 -0.09496 -0.09471 -0.99217 D30 -2.91164 0.00019 0.00000 -0.09160 -0.09102 -3.00267 D31 1.24253 0.00014 0.00000 -0.12146 -0.12035 1.12218 D32 1.10825 0.00008 0.00000 -0.08744 -0.08733 1.02092 D33 -0.90593 0.00010 0.00000 -0.08408 -0.08365 -0.98958 D34 -3.03494 0.00005 0.00000 -0.11395 -0.11297 3.13527 D35 -0.04605 0.00051 0.00000 0.17913 0.18062 0.13457 D36 1.76002 0.00020 0.00000 0.14725 0.14721 1.90723 D37 -1.82443 0.00040 0.00000 0.10819 0.11003 -1.71440 D38 1.74858 0.00037 0.00000 0.14546 0.14564 1.89422 D39 -2.72853 0.00006 0.00000 0.11358 0.11223 -2.61630 D40 -0.02980 0.00026 0.00000 0.07452 0.07505 0.04525 D41 -1.82692 0.00009 0.00000 0.07997 0.08168 -1.74524 D42 -0.02085 -0.00022 0.00000 0.04810 0.04827 0.02743 D43 2.67788 -0.00002 0.00000 0.00903 0.01110 2.68898 Item Value Threshold Converged? Maximum Force 0.003516 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.299576 0.001800 NO RMS Displacement 0.084975 0.001200 NO Predicted change in Energy=-7.126279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701799 -1.289240 -0.183535 2 1 0 0.948637 -2.131122 -0.856827 3 6 0 1.443187 -0.110585 -0.289965 4 1 0 2.225124 -0.045819 -1.063949 5 6 0 1.091000 1.025814 0.416148 6 6 0 -0.482838 -1.335228 0.622526 7 1 0 -0.523286 -0.804001 1.592799 8 1 0 -1.170456 -2.195747 0.543580 9 1 0 1.575187 1.977916 0.164088 10 1 0 0.693073 0.963586 1.440099 11 6 0 -1.578442 0.144601 -0.300491 12 1 0 -2.384964 -0.005210 0.435453 13 1 0 -1.701600 -0.403271 -1.246821 14 6 0 -0.854365 1.327741 -0.285398 15 1 0 -0.427415 1.731507 -1.214126 16 1 0 -1.078064 2.070926 0.493257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105901 0.000000 3 C 1.396499 2.156034 0.000000 4 H 2.154471 2.453734 1.102121 0.000000 5 C 2.422926 3.406902 1.383486 2.150656 0.000000 6 C 1.433602 2.207046 2.458040 3.440905 2.845009 7 H 2.211708 3.150948 2.809385 3.897038 2.708994 8 H 2.203586 2.540840 3.445842 4.328545 3.938131 9 H 3.399699 4.280073 2.141360 2.454790 1.097483 10 H 2.776957 3.862435 2.170170 3.104245 1.100316 11 C 2.696123 3.445947 3.032404 3.884101 2.901039 12 H 3.399998 4.159614 3.897701 4.847965 3.625701 13 H 2.773418 3.187682 3.300139 3.947198 3.550544 14 C 3.046410 3.942218 2.710636 3.460644 2.089922 15 H 3.385581 4.115955 2.783258 3.196467 2.336960 16 H 3.862211 4.856691 3.424782 4.220965 2.408951 6 7 8 9 10 6 C 0.000000 7 H 1.106918 0.000000 8 H 1.104330 1.859205 0.000000 9 H 3.927155 3.766148 5.010192 0.000000 10 H 2.708457 2.151096 3.775960 1.853428 0.000000 11 C 2.059660 2.365955 2.521137 3.677262 2.976604 12 H 2.328525 2.333102 2.507025 4.437254 3.379674 13 H 2.418343 3.100395 2.588555 4.289294 3.849973 14 C 2.837915 2.860343 3.633467 2.554895 2.346170 15 H 3.575084 3.783758 4.366345 2.443482 2.981629 16 H 3.460186 3.127615 4.267969 2.675209 2.293390 11 12 13 14 15 11 C 0.000000 12 H 1.102059 0.000000 13 H 1.100396 1.858893 0.000000 14 C 1.387204 2.153861 2.153727 0.000000 15 H 2.162838 3.093428 2.486341 1.099022 0.000000 16 H 2.142695 2.453909 3.088416 1.099394 1.858415 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 1.112508 -0.931130 -0.260597 2 1 0 1.636670 -1.584039 -0.983080 3 6 0 1.378547 0.439571 -0.285329 4 1 0 2.074267 0.829540 -1.045966 5 6 0 0.650559 1.326670 0.487408 6 6 0 0.034783 -1.450584 0.529270 7 1 0 -0.181033 -1.031048 1.530609 8 1 0 -0.298084 -2.494242 0.389554 9 1 0 0.756220 2.402956 0.300551 10 1 0 0.315543 1.061743 1.501446 11 6 0 -1.532317 -0.409991 -0.309517 12 1 0 -2.220880 -0.885607 0.407562 13 1 0 -1.462816 -0.905409 -1.289621 14 6 0 -1.282401 0.951088 -0.212861 15 1 0 -1.041935 1.538465 -1.110086 16 1 0 -1.748036 1.513892 0.608786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668701 3.8888351 2.4580608 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 142.1272582776 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=883512. SCF Done: E(RAM1) = 0.112768119320 A.U. after 15 cycles Convg = 0.2282D-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 -0.019028290 0.009207613 0.016482366 2 1 -0.003412531 0.002806424 0.003941101 3 6 -0.007625936 -0.026907586 -0.002936882 4 1 0.000278041 -0.000783106 0.000514387 5 6 -0.019288340 0.011304697 0.001907321 6 6 0.018778083 0.015305948 -0.027185242 7 1 0.003175426 -0.003140833 -0.003862061 8 1 0.005498912 0.002180827 -0.000543568 9 1 0.000469243 0.001962534 0.000829978 10 1 0.002203898 -0.001080412 0.001601649 11 6 0.003726873 -0.026215612 0.009401413 12 1 -0.002440026 0.002081756 -0.001712607 13 1 -0.000639268 0.000308614 -0.000192286 14 6 0.022053073 0.009962513 0.004223308 15 1 -0.003395049 0.000947008 -0.002395321 16 1 -0.000354109 0.002059615 -0.000073556 ------------------------------------------------------------------- Cartesian Forces: Max 0.027185242 RMS 0.010090724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038316857 RMS 0.005745308 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05571 0.00369 0.01299 0.01958 0.02162 Eigenvalues --- 0.02397 0.02754 0.02990 0.04149 0.04392 Eigenvalues --- 0.04715 0.05213 0.06020 0.06764 0.07305 Eigenvalues --- 0.08002 0.08084 0.08498 0.08625 0.09162 Eigenvalues --- 0.09843 0.11241 0.15639 0.15871 0.17281 Eigenvalues --- 0.20179 0.20979 0.26599 0.31139 0.31247 Eigenvalues --- 0.31410 0.32944 0.33400 0.33826 0.33887 Eigenvalues --- 0.34089 0.34152 0.34246 0.41945 0.47125 Eigenvalues --- 0.55484 0.60800 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.58123 0.33771 0.28760 0.26952 0.19329 D39 D12 A20 R14 D7 1 -0.16991 -0.15643 -0.14096 -0.13993 0.13958 RFO step: Lambda0=5.297464059D-03 Lambda=-6.67785452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04313763 RMS(Int)= 0.00123043 Iteration 2 RMS(Cart)= 0.00122913 RMS(Int)= 0.00045574 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00045574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08985 -0.00530 0.00000 -0.00829 -0.00829 2.08156 R2 2.63900 -0.01777 0.00000 0.00273 0.00299 2.64199 R3 2.70911 -0.03832 0.00000 -0.09532 -0.09570 2.61342 R4 2.08271 -0.00021 0.00000 -0.00004 -0.00004 2.08267 R5 2.61441 0.01254 0.00000 -0.00380 -0.00316 2.61125 R6 2.07394 0.00172 0.00000 0.00257 0.00257 2.07651 R7 2.07930 0.00075 0.00000 0.00028 0.00028 2.07958 R8 3.94938 -0.01385 0.00000 0.09300 0.09304 4.04242 R9 2.09177 -0.00501 0.00000 -0.01239 -0.01239 2.07938 R10 2.08688 -0.00508 0.00000 -0.01092 -0.01092 2.07596 R11 3.89219 -0.01434 0.00000 0.09637 0.09616 3.98835 R12 2.08259 0.00036 0.00000 -0.00263 -0.00263 2.07996 R13 2.07945 0.00008 0.00000 -0.00130 -0.00130 2.07815 R14 2.62144 0.01262 0.00000 -0.00636 -0.00665 2.61479 R15 2.07685 0.00105 0.00000 0.00130 0.00130 2.07815 R16 2.07755 0.00141 0.00000 0.00063 0.00063 2.07819 A1 2.06874 0.00133 0.00000 -0.00274 -0.00206 2.06668 A2 2.09709 -0.00412 0.00000 -0.00991 -0.00922 2.08787 A3 2.10438 0.00297 0.00000 0.01105 0.00964 2.11401 A4 2.07120 -0.00032 0.00000 -0.00614 -0.00595 2.06525 A5 2.11674 -0.00020 0.00000 0.00155 0.00120 2.11794 A6 2.08377 0.00063 0.00000 0.00408 0.00423 2.08800 A7 2.07495 0.00252 0.00000 0.02199 0.02184 2.09679 A8 2.11832 -0.00252 0.00000 0.00008 -0.00055 2.11777 A9 1.75615 -0.00160 0.00000 -0.02402 -0.02433 1.73182 A10 2.00683 -0.00055 0.00000 -0.00360 -0.00389 2.00294 A11 1.78057 -0.00079 0.00000 -0.00080 -0.00054 1.78003 A12 1.55472 0.00346 0.00000 -0.01947 -0.01929 1.53542 A13 2.10326 -0.00049 0.00000 0.01210 0.01081 2.11407 A14 2.09362 -0.00321 0.00000 0.00286 0.00325 2.09687 A15 1.73608 0.00579 0.00000 -0.01146 -0.01186 1.72422 A16 1.99750 0.00167 0.00000 0.00695 0.00651 2.00401 A17 1.59937 0.00031 0.00000 -0.03921 -0.03886 1.56051 A18 1.76869 -0.00157 0.00000 0.00118 0.00134 1.77003 A19 1.56315 0.00427 0.00000 0.00588 0.00581 1.56896 A20 1.65812 -0.00163 0.00000 -0.06409 -0.06319 1.59492 A21 1.90738 -0.00084 0.00000 0.00524 0.00412 1.91150 A22 2.00943 -0.00020 0.00000 0.00396 0.00335 2.01278 A23 2.08365 -0.00165 0.00000 0.01466 0.01495 2.09860 A24 2.08566 0.00103 0.00000 0.00651 0.00530 2.09096 A25 1.94583 -0.00631 0.00000 -0.02088 -0.02159 1.92424 A26 1.54592 0.00694 0.00000 0.02020 0.02019 1.56611 A27 1.62013 0.00034 0.00000 -0.04190 -0.04078 1.57935 A28 2.10241 -0.00259 0.00000 -0.00568 -0.00574 2.09666 A29 2.06923 0.00273 0.00000 0.02549 0.02468 2.09391 A30 2.01441 -0.00046 0.00000 -0.00058 -0.00061 2.01380 D1 0.03683 -0.00066 0.00000 -0.06081 -0.06088 -0.02406 D2 3.01517 0.00020 0.00000 -0.06402 -0.06407 2.95110 D3 -2.93263 -0.00143 0.00000 -0.04929 -0.04944 -2.98207 D4 0.04572 -0.00056 0.00000 -0.05249 -0.05263 -0.00691 D5 2.63706 -0.00282 0.00000 0.10804 0.10827 2.74533 D6 -0.03996 0.00174 0.00000 0.05230 0.05221 0.01225 D7 -1.94303 0.00099 0.00000 0.05744 0.05730 -1.88573 D8 -0.67946 -0.00150 0.00000 0.09708 0.09743 -0.58204 D9 2.92670 0.00307 0.00000 0.04134 0.04137 2.96806 D10 1.02363 0.00232 0.00000 0.04648 0.04646 1.07008 D11 -2.93968 -0.00120 0.00000 0.00012 0.00026 -2.93941 D12 0.64991 0.00032 0.00000 -0.04621 -0.04636 0.60355 D13 -1.01620 -0.00219 0.00000 -0.00778 -0.00804 -1.02423 D14 0.03751 -0.00041 0.00000 -0.00405 -0.00390 0.03361 D15 -2.65609 0.00110 0.00000 -0.05037 -0.05052 -2.70661 D16 1.96099 -0.00140 0.00000 -0.01195 -0.01220 1.94879 D17 0.79453 -0.00288 0.00000 0.05960 0.05926 0.85379 D18 -1.34097 -0.00178 0.00000 0.06133 0.06145 -1.27952 D19 2.92844 -0.00161 0.00000 0.06087 0.06145 2.98989 D20 2.93864 -0.00104 0.00000 0.07416 0.07369 3.01233 D21 0.80314 0.00007 0.00000 0.07589 0.07588 0.87902 D22 -1.21064 0.00024 0.00000 0.07543 0.07587 -1.13476 D23 -1.33098 -0.00088 0.00000 0.06596 0.06537 -1.26561 D24 2.81671 0.00023 0.00000 0.06769 0.06755 2.88426 D25 0.80293 0.00040 0.00000 0.06723 0.06755 0.87048 D26 -3.10940 -0.00130 0.00000 0.01511 0.01564 -3.09376 D27 1.16329 -0.00144 0.00000 0.01268 0.01327 1.17655 D28 -0.99505 -0.00152 0.00000 0.03436 0.03507 -0.95999 D29 -0.99217 -0.00095 0.00000 0.01760 0.01784 -0.97433 D30 -3.00267 -0.00109 0.00000 0.01517 0.01547 -2.98720 D31 1.12218 -0.00118 0.00000 0.03685 0.03727 1.15945 D32 1.02092 0.00064 0.00000 0.01566 0.01584 1.03676 D33 -0.98958 0.00050 0.00000 0.01323 0.01347 -0.97611 D34 3.13527 0.00041 0.00000 0.03491 0.03527 -3.11265 D35 0.13457 -0.00503 0.00000 -0.07654 -0.07589 0.05867 D36 1.90723 -0.00185 0.00000 -0.06802 -0.06788 1.83935 D37 -1.71440 -0.00271 0.00000 -0.02352 -0.02292 -1.73731 D38 1.89422 -0.00104 0.00000 -0.05911 -0.05888 1.83534 D39 -2.61630 0.00213 0.00000 -0.05059 -0.05086 -2.66716 D40 0.04525 0.00127 0.00000 -0.00609 -0.00590 0.03936 D41 -1.74524 -0.00292 0.00000 -0.00222 -0.00160 -1.74684 D42 0.02743 0.00025 0.00000 0.00630 0.00642 0.03384 D43 2.68898 -0.00061 0.00000 0.05080 0.05138 2.74036 Item Value Threshold Converged? Maximum Force 0.038317 0.000450 NO RMS Force 0.005745 0.000300 NO Maximum Displacement 0.134311 0.001800 NO RMS Displacement 0.043183 0.001200 NO Predicted change in Energy=-6.867326D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678618 -1.281290 -0.190860 2 1 0 0.879903 -2.087080 -0.914409 3 6 0 1.439318 -0.110938 -0.269898 4 1 0 2.226519 -0.049756 -1.038790 5 6 0 1.098469 1.018022 0.450298 6 6 0 -0.440047 -1.353427 0.619056 7 1 0 -0.489603 -0.803530 1.570869 8 1 0 -1.117346 -2.215477 0.548702 9 1 0 1.587587 1.978198 0.235162 10 1 0 0.649360 0.943827 1.452207 11 6 0 -1.595120 0.160667 -0.290742 12 1 0 -2.379662 0.014861 0.467351 13 1 0 -1.708168 -0.438514 -1.205925 14 6 0 -0.869371 1.338250 -0.324981 15 1 0 -0.433637 1.690826 -1.271125 16 1 0 -1.050246 2.117231 0.429923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101515 0.000000 3 C 1.398082 2.152551 0.000000 4 H 2.152129 2.445309 1.102100 0.000000 5 C 2.423673 3.398801 1.381814 2.151750 0.000000 6 C 1.382960 2.152215 2.421988 3.399792 2.831833 7 H 2.167183 3.114426 2.754785 3.841330 2.663776 8 H 2.155260 2.479150 3.411117 4.288580 3.921101 9 H 3.410569 4.283551 2.154428 2.478666 1.098844 10 H 2.766165 3.852326 2.168458 3.111222 1.100466 11 C 2.694272 3.401039 3.046641 3.899844 2.922263 12 H 3.386196 4.117302 3.891525 4.846601 3.619947 13 H 2.727156 3.082348 3.300019 3.957377 3.569563 14 C 3.045694 3.891050 2.726395 3.467077 2.139158 15 H 3.352247 4.015620 2.785098 3.187481 2.400689 16 H 3.863197 4.817566 3.413564 4.194061 2.413639 6 7 8 9 10 6 C 0.000000 7 H 1.100359 0.000000 8 H 1.098551 1.852696 0.000000 9 H 3.918979 3.719791 5.000188 0.000000 10 H 2.675505 2.089157 3.730788 1.852401 0.000000 11 C 2.110547 2.370114 2.564955 3.702651 2.947695 12 H 2.378515 2.336630 2.564072 4.432569 3.317815 13 H 2.403280 3.054297 2.566201 4.333501 3.812411 14 C 2.884554 2.885428 3.667941 2.599988 2.370762 15 H 3.583336 3.781782 4.363305 2.537091 3.024471 16 H 3.528964 3.185424 4.334856 2.648665 2.304475 11 12 13 14 15 11 C 0.000000 12 H 1.100667 0.000000 13 H 1.099708 1.859114 0.000000 14 C 1.383686 2.158733 2.153261 0.000000 15 H 2.156752 3.101317 2.482492 1.099710 0.000000 16 H 2.155085 2.487712 3.104947 1.099730 1.858922 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 1.171543 -0.821128 -0.283633 2 1 0 1.686592 -1.409768 -1.059238 3 6 0 1.321366 0.568863 -0.294317 4 1 0 1.967887 1.019301 -1.064862 5 6 0 0.536348 1.382662 0.499968 6 6 0 0.235645 -1.432999 0.530177 7 1 0 -0.020478 -1.016055 1.515748 8 1 0 0.016110 -2.502752 0.410816 9 1 0 0.533229 2.470154 0.342463 10 1 0 0.206063 1.060717 1.499112 11 6 0 -1.509676 -0.556585 -0.269922 12 1 0 -2.116180 -1.080643 0.484388 13 1 0 -1.375157 -1.092720 -1.220617 14 6 0 -1.392634 0.821703 -0.235117 15 1 0 -1.197367 1.382670 -1.160616 16 1 0 -1.876252 1.393996 0.569869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3674885 3.8541898 2.4531425 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 142.1643451258 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=883512. SCF Done: E(RAM1) = 0.111759203194 A.U. after 13 cycles Convg = 0.7425D-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 -0.001899050 -0.000344265 0.001627645 2 1 0.000415166 -0.000310734 0.000312002 3 6 0.000295238 0.001990201 0.000852922 4 1 -0.000554509 0.000255109 -0.000369697 5 6 0.000653734 -0.001981116 -0.000400737 6 6 0.002491922 -0.000773998 -0.001252850 7 1 -0.000104510 -0.000088919 0.000386558 8 1 0.000006676 -0.000194904 -0.000138390 9 1 -0.000116240 -0.000241742 -0.000062447 10 1 -0.000243578 0.000053577 -0.000150803 11 6 0.000868959 0.003227578 -0.000384274 12 1 0.000468944 0.000206840 -0.000030728 13 1 -0.000495507 0.000091014 -0.000089840 14 6 -0.002251619 -0.001577824 -0.000669428 15 1 0.000199800 -0.000311167 0.000379994 16 1 0.000264573 0.000000350 -0.000009928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227578 RMS 0.000973683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002722869 RMS 0.000496381 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06871 0.00296 0.01302 0.01955 0.02175 Eigenvalues --- 0.02384 0.02779 0.03075 0.04105 0.04285 Eigenvalues --- 0.04736 0.05251 0.06033 0.06778 0.07247 Eigenvalues --- 0.08134 0.08173 0.08551 0.08681 0.09139 Eigenvalues --- 0.09685 0.11086 0.15602 0.15863 0.17216 Eigenvalues --- 0.20156 0.20912 0.26437 0.31138 0.31247 Eigenvalues --- 0.31409 0.32872 0.33398 0.33823 0.33886 Eigenvalues --- 0.34089 0.34152 0.34240 0.42227 0.46944 Eigenvalues --- 0.55489 0.60717 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.58410 0.35249 0.28648 0.26972 0.20212 D39 R14 D12 D41 D7 1 -0.16742 -0.15653 -0.15518 0.13491 0.13476 RFO step: Lambda0=2.198123021D-05 Lambda=-1.43444881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01598922 RMS(Int)= 0.00013611 Iteration 2 RMS(Cart)= 0.00016543 RMS(Int)= 0.00004438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08156 0.00010 0.00000 0.00044 0.00044 2.08200 R2 2.64199 0.00028 0.00000 -0.00069 -0.00065 2.64134 R3 2.61342 -0.00215 0.00000 -0.00388 -0.00386 2.60956 R4 2.08267 -0.00012 0.00000 -0.00054 -0.00054 2.08213 R5 2.61125 -0.00207 0.00000 -0.00231 -0.00229 2.60896 R6 2.07651 -0.00025 0.00000 -0.00047 -0.00047 2.07604 R7 2.07958 -0.00004 0.00000 0.00035 0.00035 2.07993 R8 4.04242 0.00021 0.00000 -0.01966 -0.01967 4.02275 R9 2.07938 0.00029 0.00000 0.00101 0.00101 2.08039 R10 2.07596 0.00016 0.00000 0.00042 0.00042 2.07638 R11 3.98835 0.00169 0.00000 0.00202 0.00200 3.99036 R12 2.07996 -0.00038 0.00000 -0.00158 -0.00158 2.07838 R13 2.07815 0.00008 0.00000 0.00014 0.00014 2.07829 R14 2.61479 -0.00272 0.00000 -0.00348 -0.00352 2.61127 R15 2.07815 -0.00035 0.00000 -0.00053 -0.00053 2.07763 R16 2.07819 -0.00005 0.00000 0.00046 0.00046 2.07865 A1 2.06668 0.00002 0.00000 0.00029 0.00030 2.06698 A2 2.08787 0.00015 0.00000 0.00068 0.00070 2.08857 A3 2.11401 -0.00016 0.00000 -0.00078 -0.00082 2.11320 A4 2.06525 0.00014 0.00000 0.00182 0.00183 2.06708 A5 2.11794 -0.00018 0.00000 -0.00299 -0.00303 2.11491 A6 2.08800 0.00002 0.00000 0.00020 0.00021 2.08821 A7 2.09679 -0.00017 0.00000 -0.00195 -0.00193 2.09486 A8 2.11777 0.00013 0.00000 0.00034 0.00032 2.11809 A9 1.73182 0.00046 0.00000 -0.00099 -0.00109 1.73073 A10 2.00294 0.00007 0.00000 -0.00095 -0.00097 2.00197 A11 1.78003 -0.00036 0.00000 -0.00095 -0.00090 1.77913 A12 1.53542 -0.00016 0.00000 0.00912 0.00914 1.54456 A13 2.11407 0.00002 0.00000 0.00076 0.00075 2.11482 A14 2.09687 -0.00009 0.00000 -0.00062 -0.00061 2.09626 A15 1.72422 0.00021 0.00000 0.00527 0.00520 1.72942 A16 2.00401 0.00000 0.00000 -0.00129 -0.00130 2.00271 A17 1.56051 -0.00022 0.00000 -0.00485 -0.00485 1.55567 A18 1.77003 0.00019 0.00000 0.00220 0.00225 1.77228 A19 1.56896 0.00002 0.00000 0.00211 0.00220 1.57115 A20 1.59492 0.00015 0.00000 -0.00456 -0.00446 1.59046 A21 1.91150 -0.00004 0.00000 0.00444 0.00423 1.91573 A22 2.01278 0.00002 0.00000 -0.00003 -0.00004 2.01274 A23 2.09860 -0.00012 0.00000 -0.00224 -0.00222 2.09638 A24 2.09096 0.00005 0.00000 0.00132 0.00133 2.09229 A25 1.92424 -0.00011 0.00000 -0.00374 -0.00394 1.92029 A26 1.56611 -0.00001 0.00000 0.01131 0.01140 1.57751 A27 1.57935 -0.00018 0.00000 -0.00253 -0.00244 1.57691 A28 2.09666 0.00003 0.00000 -0.00256 -0.00256 2.09411 A29 2.09391 0.00013 0.00000 0.00155 0.00156 2.09547 A30 2.01380 -0.00004 0.00000 -0.00100 -0.00102 2.01279 D1 -0.02406 0.00027 0.00000 0.01255 0.01254 -0.01151 D2 2.95110 0.00013 0.00000 0.00592 0.00589 2.95699 D3 -2.98207 0.00026 0.00000 0.01131 0.01132 -2.97074 D4 -0.00691 0.00012 0.00000 0.00468 0.00467 -0.00224 D5 2.74533 -0.00025 0.00000 -0.01094 -0.01093 2.73440 D6 0.01225 -0.00004 0.00000 -0.00733 -0.00734 0.00491 D7 -1.88573 -0.00038 0.00000 -0.01328 -0.01331 -1.89904 D8 -0.58204 -0.00026 0.00000 -0.00973 -0.00974 -0.59178 D9 2.96806 -0.00005 0.00000 -0.00612 -0.00615 2.96191 D10 1.07008 -0.00038 0.00000 -0.01207 -0.01212 1.05796 D11 -2.93941 -0.00004 0.00000 -0.01010 -0.01007 -2.94948 D12 0.60355 -0.00011 0.00000 -0.00239 -0.00239 0.60116 D13 -1.02423 -0.00023 0.00000 -0.01267 -0.01263 -1.03686 D14 0.03361 -0.00017 0.00000 -0.01667 -0.01666 0.01695 D15 -2.70661 -0.00024 0.00000 -0.00896 -0.00898 -2.71558 D16 1.94879 -0.00036 0.00000 -0.01924 -0.01922 1.92958 D17 0.85379 0.00011 0.00000 0.03151 0.03149 0.88528 D18 -1.27952 0.00011 0.00000 0.03025 0.03024 -1.24928 D19 2.98989 0.00015 0.00000 0.03117 0.03117 3.02106 D20 3.01233 -0.00003 0.00000 0.02873 0.02871 3.04104 D21 0.87902 -0.00003 0.00000 0.02747 0.02747 0.90648 D22 -1.13476 0.00000 0.00000 0.02839 0.02840 -1.10637 D23 -1.26561 -0.00002 0.00000 0.02968 0.02967 -1.23594 D24 2.88426 -0.00002 0.00000 0.02842 0.02842 2.91269 D25 0.87048 0.00002 0.00000 0.02934 0.02935 0.89984 D26 -3.09376 0.00016 0.00000 0.02896 0.02897 -3.06478 D27 1.17655 0.00014 0.00000 0.02898 0.02901 1.20556 D28 -0.95999 0.00003 0.00000 0.02840 0.02844 -0.93155 D29 -0.97433 0.00016 0.00000 0.02931 0.02930 -0.94502 D30 -2.98720 0.00014 0.00000 0.02934 0.02934 -2.95786 D31 1.15945 0.00003 0.00000 0.02875 0.02877 1.18821 D32 1.03676 0.00013 0.00000 0.02711 0.02710 1.06386 D33 -0.97611 0.00011 0.00000 0.02714 0.02713 -0.94898 D34 -3.11265 0.00000 0.00000 0.02655 0.02656 -3.08609 D35 0.05867 -0.00008 0.00000 -0.03329 -0.03328 0.02539 D36 1.83935 -0.00015 0.00000 -0.02284 -0.02286 1.81649 D37 -1.73731 0.00016 0.00000 -0.02837 -0.02834 -1.76565 D38 1.83534 -0.00014 0.00000 -0.02876 -0.02878 1.80656 D39 -2.66716 -0.00021 0.00000 -0.01830 -0.01836 -2.68552 D40 0.03936 0.00010 0.00000 -0.02383 -0.02383 0.01553 D41 -1.74684 -0.00026 0.00000 -0.03122 -0.03119 -1.77803 D42 0.03384 -0.00034 0.00000 -0.02077 -0.02077 0.01307 D43 2.74036 -0.00002 0.00000 -0.02630 -0.02624 2.71412 Item Value Threshold Converged? Maximum Force 0.002723 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.052337 0.001800 NO RMS Displacement 0.015994 0.001200 NO Predicted change in Energy=-6.258197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682503 -1.280974 -0.192548 2 1 0 0.891635 -2.086060 -0.915008 3 6 0 1.437333 -0.106971 -0.267536 4 1 0 2.220504 -0.035185 -1.039214 5 6 0 1.087724 1.014986 0.457070 6 6 0 -0.437443 -1.358202 0.611626 7 1 0 -0.490505 -0.815988 1.568264 8 1 0 -1.113419 -2.220929 0.533802 9 1 0 1.578056 1.976515 0.252268 10 1 0 0.635686 0.932957 1.457252 11 6 0 -1.594188 0.166789 -0.280126 12 1 0 -2.365041 0.034818 0.493181 13 1 0 -1.730755 -0.438018 -1.188467 14 6 0 -0.861376 1.336964 -0.335969 15 1 0 -0.426591 1.667977 -1.289983 16 1 0 -1.037546 2.133191 0.402227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101748 0.000000 3 C 1.397739 2.152626 0.000000 4 H 2.152738 2.446918 1.101815 0.000000 5 C 2.420256 3.396695 1.380605 2.150562 0.000000 6 C 1.380919 2.151008 2.419358 3.397106 2.825251 7 H 2.166245 3.112881 2.754892 3.841636 2.660456 8 H 2.153238 2.477394 3.408416 4.285662 3.914341 9 H 3.407508 4.282315 2.151956 2.475399 1.098594 10 H 2.761435 3.848064 2.167714 3.111477 1.100650 11 C 2.699446 3.414340 3.043883 3.894725 2.907842 12 H 3.389550 4.133649 3.880315 4.835323 3.589375 13 H 2.743400 3.109301 3.315794 3.974544 3.572511 14 C 3.042652 3.889142 2.715455 3.446060 2.128749 15 H 3.336280 3.996388 2.769486 3.157650 2.402445 16 H 3.868959 4.822751 3.404693 4.170671 2.402116 6 7 8 9 10 6 C 0.000000 7 H 1.100894 0.000000 8 H 1.098771 1.852563 0.000000 9 H 3.913019 3.716029 4.994181 0.000000 10 H 2.667603 2.083133 3.722785 1.851773 0.000000 11 C 2.111606 2.366540 2.568037 3.690757 2.928795 12 H 2.381211 2.322403 2.580039 4.401845 3.277263 13 H 2.399944 3.046415 2.554621 4.342110 3.805187 14 C 2.888179 2.898078 3.671326 2.589571 2.370667 15 H 3.574073 3.787314 4.349887 2.548008 3.035785 16 H 3.548774 3.218160 4.356768 2.624578 2.313729 11 12 13 14 15 11 C 0.000000 12 H 1.099834 0.000000 13 H 1.099784 1.858448 0.000000 14 C 1.381826 2.155013 2.152472 0.000000 15 H 2.153290 3.099108 2.479187 1.099432 0.000000 16 H 2.154575 2.484690 3.101929 1.099976 1.858297 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 1.208896 -0.767482 -0.286079 2 1 0 1.755362 -1.328273 -1.061151 3 6 0 1.291745 0.627789 -0.291295 4 1 0 1.909299 1.113798 -1.063577 5 6 0 0.468324 1.395622 0.507755 6 6 0 0.301564 -1.424671 0.521256 7 1 0 0.028652 -1.028657 1.511539 8 1 0 0.129656 -2.502367 0.393519 9 1 0 0.418981 2.483324 0.361537 10 1 0 0.153585 1.050714 1.504453 11 6 0 -1.486171 -0.616147 -0.259240 12 1 0 -2.063568 -1.148613 0.510648 13 1 0 -1.346213 -1.161946 -1.203719 14 6 0 -1.419902 0.764019 -0.245405 15 1 0 -1.239805 1.314840 -1.179703 16 1 0 -1.932679 1.332396 0.544503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785510 3.8632875 2.4597185 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 142.2517716298 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=883512. SCF Done: E(RAM1) = 0.111686473380 A.U. after 14 cycles Convg = 0.2539D-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 0.000262368 -0.000487986 -0.000427856 2 1 0.000298112 -0.000162122 0.000209421 3 6 0.000612290 0.000171277 -0.000216768 4 1 -0.000145551 -0.000000933 -0.000217915 5 6 0.000366086 0.000244924 0.000559510 6 6 -0.000071487 -0.000875321 0.000722805 7 1 -0.000077217 -0.000242749 0.000205315 8 1 -0.000034580 -0.000118291 -0.000074675 9 1 -0.000092147 0.000196184 -0.000106453 10 1 -0.000135156 0.000064006 -0.000065844 11 6 -0.000475342 0.000416277 -0.000453267 12 1 -0.000245214 0.000045409 0.000232955 13 1 -0.000314213 -0.000012499 -0.000048047 14 6 -0.000413499 0.000715662 -0.000412790 15 1 0.000264127 0.000075256 0.000025152 16 1 0.000201424 -0.000029096 0.000068456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875321 RMS 0.000322122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001407429 RMS 0.000250393 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 21 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07370 0.00140 0.01335 0.01940 0.02174 Eigenvalues --- 0.02324 0.02772 0.03100 0.04129 0.04304 Eigenvalues --- 0.04725 0.05261 0.06009 0.06773 0.07278 Eigenvalues --- 0.08108 0.08183 0.08551 0.08679 0.09112 Eigenvalues --- 0.09704 0.11090 0.15599 0.15850 0.17197 Eigenvalues --- 0.20183 0.20894 0.26026 0.31139 0.31247 Eigenvalues --- 0.31409 0.32687 0.33396 0.33820 0.33885 Eigenvalues --- 0.34089 0.34152 0.34231 0.42347 0.47004 Eigenvalues --- 0.55526 0.60854 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.58151 0.36594 0.28395 0.26706 0.20027 D39 R14 D12 A20 D41 1 -0.17096 -0.16054 -0.15528 -0.13392 0.13098 RFO step: Lambda0=1.056287902D-06 Lambda=-6.16572523D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01864015 RMS(Int)= 0.00018535 Iteration 2 RMS(Cart)= 0.00023169 RMS(Int)= 0.00006292 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08200 0.00004 0.00000 0.00003 0.00003 2.08204 R2 2.64134 0.00080 0.00000 0.00134 0.00139 2.64273 R3 2.60956 0.00093 0.00000 0.00356 0.00360 2.61316 R4 2.08213 0.00005 0.00000 0.00002 0.00002 2.08215 R5 2.60896 0.00065 0.00000 0.00415 0.00416 2.61313 R6 2.07604 0.00015 0.00000 0.00090 0.00090 2.07694 R7 2.07993 -0.00001 0.00000 0.00012 0.00012 2.08005 R8 4.02275 0.00032 0.00000 -0.00777 -0.00777 4.01498 R9 2.08039 0.00006 0.00000 -0.00012 -0.00012 2.08027 R10 2.07638 0.00012 0.00000 0.00008 0.00008 2.07645 R11 3.99036 0.00141 0.00000 0.00376 0.00374 3.99409 R12 2.07838 0.00033 0.00000 0.00118 0.00118 2.07956 R13 2.07829 0.00009 0.00000 -0.00013 -0.00013 2.07816 R14 2.61127 0.00078 0.00000 0.00350 0.00346 2.61473 R15 2.07763 0.00011 0.00000 0.00055 0.00055 2.07818 R16 2.07865 -0.00001 0.00000 -0.00002 -0.00002 2.07864 A1 2.06698 -0.00008 0.00000 -0.00126 -0.00125 2.06573 A2 2.08857 0.00011 0.00000 0.00036 0.00038 2.08895 A3 2.11320 -0.00002 0.00000 0.00145 0.00141 2.11461 A4 2.06708 -0.00013 0.00000 -0.00114 -0.00113 2.06595 A5 2.11491 0.00007 0.00000 -0.00077 -0.00084 2.11408 A6 2.08821 0.00005 0.00000 0.00100 0.00102 2.08924 A7 2.09486 0.00005 0.00000 0.00138 0.00141 2.09627 A8 2.11809 0.00000 0.00000 -0.00027 -0.00029 2.11780 A9 1.73073 0.00017 0.00000 -0.00344 -0.00355 1.72717 A10 2.00197 0.00000 0.00000 -0.00105 -0.00106 2.00092 A11 1.77913 -0.00022 0.00000 -0.00138 -0.00130 1.77783 A12 1.54456 -0.00012 0.00000 0.00482 0.00484 1.54939 A13 2.11482 -0.00001 0.00000 0.00173 0.00173 2.11656 A14 2.09626 0.00002 0.00000 -0.00150 -0.00149 2.09477 A15 1.72942 -0.00003 0.00000 0.00629 0.00615 1.73557 A16 2.00271 -0.00006 0.00000 -0.00123 -0.00124 2.00147 A17 1.55567 -0.00003 0.00000 -0.00499 -0.00499 1.55068 A18 1.77228 0.00018 0.00000 0.00096 0.00105 1.77333 A19 1.57115 0.00003 0.00000 0.00297 0.00311 1.57426 A20 1.59046 0.00009 0.00000 -0.00780 -0.00769 1.58277 A21 1.91573 -0.00003 0.00000 0.00503 0.00473 1.92045 A22 2.01274 -0.00005 0.00000 -0.00045 -0.00046 2.01229 A23 2.09638 0.00003 0.00000 -0.00135 -0.00134 2.09505 A24 2.09229 -0.00002 0.00000 0.00153 0.00156 2.09385 A25 1.92029 0.00012 0.00000 -0.00303 -0.00332 1.91697 A26 1.57751 -0.00015 0.00000 0.00998 0.01011 1.58762 A27 1.57691 -0.00017 0.00000 -0.00584 -0.00573 1.57118 A28 2.09411 0.00007 0.00000 -0.00049 -0.00049 2.09362 A29 2.09547 0.00007 0.00000 0.00139 0.00141 2.09688 A30 2.01279 -0.00006 0.00000 -0.00137 -0.00137 2.01142 D1 -0.01151 0.00012 0.00000 0.01089 0.01088 -0.00063 D2 2.95699 0.00004 0.00000 0.00493 0.00489 2.96188 D3 -2.97074 0.00010 0.00000 0.00737 0.00740 -2.96334 D4 -0.00224 0.00002 0.00000 0.00141 0.00141 -0.00083 D5 2.73440 -0.00021 0.00000 -0.01348 -0.01346 2.72095 D6 0.00491 -0.00007 0.00000 -0.01034 -0.01036 -0.00545 D7 -1.89904 -0.00027 0.00000 -0.01515 -0.01520 -1.91424 D8 -0.59178 -0.00021 0.00000 -0.01008 -0.01009 -0.60187 D9 2.96191 -0.00007 0.00000 -0.00694 -0.00700 2.95491 D10 1.05796 -0.00027 0.00000 -0.01176 -0.01184 1.04612 D11 -2.94948 0.00012 0.00000 -0.00461 -0.00456 -2.95404 D12 0.60116 -0.00004 0.00000 -0.00453 -0.00452 0.59665 D13 -1.03686 -0.00001 0.00000 -0.00807 -0.00800 -1.04486 D14 0.01695 0.00002 0.00000 -0.01085 -0.01084 0.00612 D15 -2.71558 -0.00014 0.00000 -0.01077 -0.01080 -2.72638 D16 1.92958 -0.00011 0.00000 -0.01431 -0.01427 1.91530 D17 0.88528 -0.00004 0.00000 0.03414 0.03409 0.91936 D18 -1.24928 -0.00008 0.00000 0.03105 0.03101 -1.21827 D19 3.02106 -0.00001 0.00000 0.03238 0.03237 3.05343 D20 3.04104 0.00001 0.00000 0.03392 0.03390 3.07494 D21 0.90648 -0.00003 0.00000 0.03084 0.03083 0.93731 D22 -1.10637 0.00003 0.00000 0.03217 0.03219 -1.07418 D23 -1.23594 -0.00003 0.00000 0.03381 0.03379 -1.20215 D24 2.91269 -0.00007 0.00000 0.03073 0.03072 2.94340 D25 0.89984 -0.00001 0.00000 0.03206 0.03208 0.93191 D26 -3.06478 0.00011 0.00000 0.03588 0.03588 -3.02891 D27 1.20556 0.00015 0.00000 0.03633 0.03635 1.24191 D28 -0.93155 0.00014 0.00000 0.03682 0.03685 -0.89470 D29 -0.94502 0.00009 0.00000 0.03724 0.03722 -0.90780 D30 -2.95786 0.00013 0.00000 0.03770 0.03770 -2.92017 D31 1.18821 0.00013 0.00000 0.03819 0.03820 1.22641 D32 1.06386 0.00004 0.00000 0.03497 0.03495 1.09881 D33 -0.94898 0.00008 0.00000 0.03542 0.03542 -0.91356 D34 -3.08609 0.00007 0.00000 0.03591 0.03592 -3.05017 D35 0.02539 -0.00001 0.00000 -0.04016 -0.04019 -0.01480 D36 1.81649 -0.00008 0.00000 -0.02989 -0.02994 1.78655 D37 -1.76565 0.00009 0.00000 -0.03146 -0.03143 -1.79708 D38 1.80656 0.00003 0.00000 -0.03372 -0.03377 1.77280 D39 -2.68552 -0.00005 0.00000 -0.02344 -0.02351 -2.70903 D40 0.01553 0.00013 0.00000 -0.02501 -0.02501 -0.00949 D41 -1.77803 -0.00010 0.00000 -0.03451 -0.03448 -1.81251 D42 0.01307 -0.00017 0.00000 -0.02423 -0.02423 -0.01116 D43 2.71412 0.00001 0.00000 -0.02580 -0.02573 2.68839 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.061876 0.001800 NO RMS Displacement 0.018629 0.001200 NO Predicted change in Energy=-3.133407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687862 -1.280513 -0.196077 2 1 0 0.906702 -2.083270 -0.918282 3 6 0 1.439246 -0.102996 -0.263909 4 1 0 2.220929 -0.024507 -1.036455 5 6 0 1.081502 1.016253 0.465101 6 6 0 -0.437591 -1.366067 0.602818 7 1 0 -0.496382 -0.835972 1.565822 8 1 0 -1.111713 -2.229060 0.512318 9 1 0 1.571062 1.980785 0.270251 10 1 0 0.621911 0.927785 1.461353 11 6 0 -1.597399 0.172378 -0.266242 12 1 0 -2.352337 0.055977 0.525924 13 1 0 -1.760802 -0.440278 -1.164754 14 6 0 -0.854498 1.336722 -0.349319 15 1 0 -0.419265 1.642913 -1.311718 16 1 0 -1.022652 2.151719 0.370007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101766 0.000000 3 C 1.398472 2.152508 0.000000 4 H 2.152691 2.445335 1.101824 0.000000 5 C 2.422239 3.398727 1.382807 2.153170 0.000000 6 C 1.382823 2.152963 2.422619 3.399225 2.828791 7 H 2.168949 3.113707 2.762575 3.848908 2.670588 8 H 2.154074 2.478279 3.410288 4.285470 3.917203 9 H 3.410802 4.286085 2.155191 2.480122 1.099071 10 H 2.761884 3.848405 2.169579 3.114925 1.100713 11 C 2.708918 3.432728 3.049106 3.900208 2.902327 12 H 3.398573 4.157335 3.876236 4.833453 3.566102 13 H 2.764107 3.142570 3.341495 4.005435 3.585610 14 C 3.041755 3.888687 2.709491 3.432688 2.124635 15 H 3.319158 3.974597 2.756840 3.134754 2.408753 16 H 3.876407 4.828792 3.398019 4.151496 2.392863 6 7 8 9 10 6 C 0.000000 7 H 1.100833 0.000000 8 H 1.098812 1.851809 0.000000 9 H 3.917487 3.726519 4.997867 0.000000 10 H 2.668592 2.091012 3.724485 1.851599 0.000000 11 C 2.113584 2.363359 2.570788 3.687452 2.912140 12 H 2.386289 2.306844 2.600139 4.377592 3.237472 13 H 2.394219 3.035025 2.536459 4.361433 3.800704 14 C 2.895763 2.918323 3.677414 2.584961 2.371822 15 H 3.566476 3.798823 4.335754 2.564797 3.047192 16 H 3.573699 3.260864 4.383995 2.601254 2.322421 11 12 13 14 15 11 C 0.000000 12 H 1.100458 0.000000 13 H 1.099714 1.858648 0.000000 14 C 1.383655 2.156358 2.155006 0.000000 15 H 2.154877 3.103556 2.482138 1.099724 0.000000 16 H 2.157068 2.486867 3.101420 1.099967 1.857730 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 1.228805 -0.739295 -0.289029 2 1 0 1.794534 -1.281455 -1.063563 3 6 0 1.278095 0.658306 -0.286447 4 1 0 1.881171 1.162339 -1.058629 5 6 0 0.432873 1.401915 0.516547 6 6 0 0.334107 -1.425147 0.511796 7 1 0 0.053814 -1.048828 1.507613 8 1 0 0.186008 -2.504790 0.370997 9 1 0 0.359174 2.490066 0.380701 10 1 0 0.121345 1.041093 1.508679 11 6 0 -1.478131 -0.645014 -0.246110 12 1 0 -2.038201 -1.169110 0.542973 13 1 0 -1.344986 -1.208402 -1.181116 14 6 0 -1.430098 0.737742 -0.259526 15 1 0 -1.248320 1.271751 -1.203551 16 1 0 -1.958454 1.316292 0.512515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711176 3.8611163 2.4559885 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 142.1966072338 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=883512. SCF Done: E(RAM1) = 0.111673727760 A.U. after 13 cycles Convg = 0.7727D-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 -0.000189570 0.000888928 0.000522950 2 1 0.000002632 -0.000061505 0.000153685 3 6 -0.001131540 0.000311294 0.000863222 4 1 0.000037675 0.000038840 0.000192911 5 6 0.000116595 -0.000966211 -0.000936281 6 6 0.001073125 -0.000000880 -0.000418280 7 1 0.000259231 -0.000146422 0.000115773 8 1 0.000035043 -0.000110151 -0.000091042 9 1 -0.000132680 -0.000265427 -0.000220143 10 1 0.000079385 -0.000130016 -0.000066947 11 6 0.000372937 0.000823463 -0.000094072 12 1 -0.000089445 0.000296978 -0.000248514 13 1 -0.000124013 0.000124398 -0.000083228 14 6 -0.000282642 -0.000645733 0.000017548 15 1 -0.000029675 -0.000012396 0.000119931 16 1 0.000002941 -0.000145159 0.000172487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131540 RMS 0.000416158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001654407 RMS 0.000302677 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05538 0.00161 0.01167 0.01799 0.02110 Eigenvalues --- 0.02197 0.02564 0.03017 0.04113 0.04302 Eigenvalues --- 0.04647 0.05119 0.05946 0.06611 0.07233 Eigenvalues --- 0.08084 0.08146 0.08508 0.08681 0.09088 Eigenvalues --- 0.09715 0.11078 0.15519 0.15833 0.16563 Eigenvalues --- 0.20152 0.20892 0.24156 0.31139 0.31246 Eigenvalues --- 0.31406 0.32115 0.33391 0.33813 0.33882 Eigenvalues --- 0.34086 0.34152 0.34209 0.42183 0.47059 Eigenvalues --- 0.55526 0.60976 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 -0.55706 -0.38204 -0.29959 -0.29189 -0.21725 A20 D41 D39 R14 A17 1 0.15728 -0.15633 0.15501 0.15419 0.13095 RFO step: Lambda0=2.585759648D-08 Lambda=-2.76577918D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380391 RMS(Int)= 0.00000811 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 -0.00006 0.00000 0.00001 0.00001 2.08205 R2 2.64273 -0.00114 0.00000 -0.00177 -0.00176 2.64097 R3 2.61316 -0.00114 0.00000 -0.00252 -0.00252 2.61063 R4 2.08215 -0.00011 0.00000 -0.00021 -0.00021 2.08193 R5 2.61313 -0.00165 0.00000 -0.00326 -0.00326 2.60987 R6 2.07694 -0.00025 0.00000 -0.00055 -0.00055 2.07639 R7 2.08005 -0.00008 0.00000 -0.00014 -0.00014 2.07991 R8 4.01498 -0.00037 0.00000 -0.00656 -0.00656 4.00842 R9 2.08027 0.00002 0.00000 -0.00019 -0.00019 2.08008 R10 2.07645 0.00007 0.00000 0.00000 0.00000 2.07645 R11 3.99409 0.00065 0.00000 0.00840 0.00839 4.00249 R12 2.07956 -0.00015 0.00000 -0.00082 -0.00082 2.07875 R13 2.07816 0.00002 0.00000 -0.00026 -0.00026 2.07789 R14 2.61473 -0.00112 0.00000 -0.00255 -0.00255 2.61218 R15 2.07818 -0.00012 0.00000 -0.00023 -0.00023 2.07795 R16 2.07864 0.00000 0.00000 0.00021 0.00021 2.07884 A1 2.06573 0.00010 0.00000 0.00053 0.00053 2.06626 A2 2.08895 -0.00005 0.00000 -0.00027 -0.00027 2.08868 A3 2.11461 -0.00005 0.00000 -0.00008 -0.00008 2.11453 A4 2.06595 0.00007 0.00000 0.00079 0.00080 2.06674 A5 2.11408 0.00008 0.00000 0.00001 0.00000 2.11408 A6 2.08924 -0.00014 0.00000 -0.00057 -0.00057 2.08867 A7 2.09627 -0.00007 0.00000 -0.00097 -0.00097 2.09530 A8 2.11780 -0.00010 0.00000 -0.00103 -0.00104 2.11676 A9 1.72717 0.00031 0.00000 0.00336 0.00335 1.73053 A10 2.00092 0.00014 0.00000 0.00074 0.00074 2.00166 A11 1.77783 -0.00023 0.00000 -0.00292 -0.00292 1.77491 A12 1.54939 -0.00002 0.00000 0.00271 0.00272 1.55211 A13 2.11656 -0.00013 0.00000 -0.00002 -0.00002 2.11653 A14 2.09477 -0.00004 0.00000 0.00048 0.00048 2.09525 A15 1.73557 0.00010 0.00000 -0.00247 -0.00247 1.73310 A16 2.00147 0.00007 0.00000 0.00096 0.00096 2.00243 A17 1.55068 0.00014 0.00000 -0.00100 -0.00100 1.54968 A18 1.77333 -0.00001 0.00000 -0.00002 -0.00002 1.77331 A19 1.57426 0.00029 0.00000 -0.00085 -0.00084 1.57342 A20 1.58277 0.00027 0.00000 0.00016 0.00016 1.58294 A21 1.92045 -0.00036 0.00000 -0.00136 -0.00137 1.91908 A22 2.01229 0.00003 0.00000 0.00044 0.00044 2.01272 A23 2.09505 -0.00007 0.00000 0.00021 0.00021 2.09526 A24 2.09385 -0.00002 0.00000 0.00026 0.00026 2.09411 A25 1.91697 -0.00003 0.00000 0.00064 0.00063 1.91760 A26 1.58762 -0.00005 0.00000 0.00101 0.00101 1.58863 A27 1.57118 0.00003 0.00000 0.00157 0.00158 1.57275 A28 2.09362 0.00002 0.00000 -0.00013 -0.00013 2.09349 A29 2.09688 -0.00005 0.00000 -0.00147 -0.00147 2.09541 A30 2.01142 0.00005 0.00000 0.00029 0.00028 2.01170 D1 -0.00063 -0.00005 0.00000 -0.00195 -0.00195 -0.00259 D2 2.96188 0.00001 0.00000 -0.00053 -0.00053 2.96135 D3 -2.96334 -0.00010 0.00000 -0.00303 -0.00303 -2.96638 D4 -0.00083 -0.00005 0.00000 -0.00161 -0.00161 -0.00244 D5 2.72095 -0.00024 0.00000 0.00205 0.00205 2.72299 D6 -0.00545 0.00001 0.00000 -0.00218 -0.00218 -0.00763 D7 -1.91424 -0.00004 0.00000 -0.00068 -0.00068 -1.91492 D8 -0.60187 -0.00017 0.00000 0.00322 0.00322 -0.59865 D9 2.95491 0.00008 0.00000 -0.00101 -0.00101 2.95390 D10 1.04612 0.00003 0.00000 0.00049 0.00049 1.04661 D11 -2.95404 -0.00003 0.00000 0.00175 0.00175 -2.95229 D12 0.59665 0.00003 0.00000 0.00519 0.00519 0.60184 D13 -1.04486 -0.00012 0.00000 0.00009 0.00009 -1.04477 D14 0.00612 0.00005 0.00000 0.00333 0.00333 0.00944 D15 -2.72638 0.00011 0.00000 0.00677 0.00677 -2.71961 D16 1.91530 -0.00005 0.00000 0.00167 0.00167 1.91697 D17 0.91936 -0.00005 0.00000 -0.00572 -0.00572 0.91365 D18 -1.21827 -0.00004 0.00000 -0.00618 -0.00618 -1.22444 D19 3.05343 -0.00009 0.00000 -0.00650 -0.00650 3.04693 D20 3.07494 -0.00009 0.00000 -0.00652 -0.00653 3.06841 D21 0.93731 -0.00008 0.00000 -0.00698 -0.00698 0.93033 D22 -1.07418 -0.00013 0.00000 -0.00731 -0.00731 -1.08149 D23 -1.20215 0.00003 0.00000 -0.00538 -0.00539 -1.20754 D24 2.94340 0.00004 0.00000 -0.00584 -0.00584 2.93756 D25 0.93191 -0.00001 0.00000 -0.00616 -0.00617 0.92575 D26 -3.02891 0.00008 0.00000 -0.00527 -0.00527 -3.03418 D27 1.24191 0.00004 0.00000 -0.00570 -0.00570 1.23621 D28 -0.89470 0.00004 0.00000 -0.00572 -0.00572 -0.90043 D29 -0.90780 -0.00002 0.00000 -0.00567 -0.00567 -0.91346 D30 -2.92017 -0.00005 0.00000 -0.00609 -0.00609 -2.92626 D31 1.22641 -0.00006 0.00000 -0.00612 -0.00612 1.22029 D32 1.09881 0.00008 0.00000 -0.00490 -0.00490 1.09391 D33 -0.91356 0.00005 0.00000 -0.00533 -0.00533 -0.91889 D34 -3.05017 0.00004 0.00000 -0.00535 -0.00535 -3.05552 D35 -0.01480 0.00007 0.00000 0.00691 0.00691 -0.00789 D36 1.78655 0.00000 0.00000 0.00855 0.00855 1.79510 D37 -1.79708 0.00007 0.00000 0.00523 0.00523 -1.79185 D38 1.77280 0.00016 0.00000 0.00504 0.00504 1.77784 D39 -2.70903 0.00009 0.00000 0.00668 0.00668 -2.70236 D40 -0.00949 0.00016 0.00000 0.00336 0.00336 -0.00613 D41 -1.81251 -0.00001 0.00000 0.00750 0.00750 -1.80502 D42 -0.01116 -0.00008 0.00000 0.00913 0.00913 -0.00202 D43 2.68839 -0.00001 0.00000 0.00582 0.00582 2.69421 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.012525 0.001800 NO RMS Displacement 0.003805 0.001200 NO Predicted change in Energy=-1.383537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687419 -1.281176 -0.194616 2 1 0 0.906009 -2.085003 -0.915714 3 6 0 1.437545 -0.104065 -0.264170 4 1 0 2.220211 -0.025967 -1.035601 5 6 0 1.079537 1.014651 0.462258 6 6 0 -0.435796 -1.366665 0.605128 7 1 0 -0.494668 -0.833575 1.566353 8 1 0 -1.110429 -2.229386 0.515862 9 1 0 1.567776 1.978852 0.264125 10 1 0 0.624532 0.926339 1.460547 11 6 0 -1.596595 0.174117 -0.269267 12 1 0 -2.353817 0.055389 0.519765 13 1 0 -1.755142 -0.437631 -1.169095 14 6 0 -0.854418 1.337692 -0.346933 15 1 0 -0.421535 1.649529 -1.308440 16 1 0 -1.024052 2.148768 0.376635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101771 0.000000 3 C 1.397540 2.152012 0.000000 4 H 2.152268 2.445635 1.101712 0.000000 5 C 2.419930 3.396582 1.381084 2.151187 0.000000 6 C 1.381488 2.151606 2.420588 3.397622 2.826183 7 H 2.167646 3.112656 2.759792 3.846163 2.667037 8 H 2.153169 2.477150 3.408462 4.284303 3.914409 9 H 3.407822 4.283091 2.152812 2.476743 1.098780 10 H 2.759826 3.846299 2.167342 3.111885 1.100640 11 C 2.709275 3.432862 3.046871 3.898116 2.898846 12 H 3.397920 4.155519 3.874843 4.831927 3.565307 13 H 2.761753 3.140025 3.335177 3.998840 3.578525 14 C 3.042849 3.890688 2.708987 3.433245 2.121162 15 H 3.325569 3.982879 2.760755 3.140151 2.406587 16 H 3.875561 4.829090 3.397844 4.153206 2.391368 6 7 8 9 10 6 C 0.000000 7 H 1.100730 0.000000 8 H 1.098811 1.852291 0.000000 9 H 3.914469 3.722797 4.994539 0.000000 10 H 2.667190 2.088325 3.723052 1.851734 0.000000 11 C 2.118025 2.366260 2.574804 3.681687 2.914018 12 H 2.389211 2.311285 2.601197 4.375380 3.242558 13 H 2.398258 3.037802 2.542660 4.351470 3.799773 14 C 2.897449 2.916244 3.678858 2.579051 2.371389 15 H 3.572026 3.799419 4.341501 2.557102 3.047055 16 H 3.571627 3.254234 4.381218 2.599827 2.320997 11 12 13 14 15 11 C 0.000000 12 H 1.100025 0.000000 13 H 1.099574 1.858421 0.000000 14 C 1.382304 2.154916 2.153840 0.000000 15 H 2.153482 3.101182 2.480759 1.099602 0.000000 16 H 2.155050 2.484149 3.100522 1.100077 1.857886 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 1.244040 -0.713630 -0.289010 2 1 0 1.821028 -1.244077 -1.063356 3 6 0 1.262946 0.683780 -0.286784 4 1 0 1.855925 1.201302 -1.057703 5 6 0 0.402640 1.408159 0.514803 6 6 0 0.366343 -1.417790 0.512437 7 1 0 0.077028 -1.045857 1.507207 8 1 0 0.240420 -2.500275 0.371886 9 1 0 0.304869 2.493846 0.376804 10 1 0 0.103242 1.042302 1.508744 11 6 0 -1.464640 -0.673517 -0.248871 12 1 0 -2.013959 -1.213096 0.536723 13 1 0 -1.316575 -1.229655 -1.185808 14 6 0 -1.445747 0.708641 -0.255567 15 1 0 -1.280705 1.250815 -1.197870 16 1 0 -1.984772 1.270834 0.521325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778503 3.8613315 2.4575989 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 142.2312061741 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=883512. SCF Done: E(RAM1) = 0.111660156947 A.U. after 12 cycles Convg = 0.4973D-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 -0.000049170 -0.000431505 -0.000015058 2 1 0.000054611 -0.000088845 0.000052112 3 6 0.000235287 -0.000073312 -0.000257650 4 1 0.000061201 -0.000017188 -0.000067921 5 6 0.000258400 0.000533180 0.000285374 6 6 0.000104395 -0.000372967 0.000190778 7 1 0.000067473 -0.000113986 0.000133381 8 1 0.000003847 -0.000072310 -0.000026357 9 1 0.000014262 0.000070188 -0.000098662 10 1 -0.000141874 0.000043960 0.000028972 11 6 -0.000265973 0.000055212 -0.000218025 12 1 -0.000170534 0.000066102 0.000023003 13 1 -0.000136740 -0.000028732 -0.000084159 14 6 -0.000293578 0.000401003 -0.000126864 15 1 0.000179964 0.000042329 0.000045943 16 1 0.000078428 -0.000013130 0.000135133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533180 RMS 0.000179235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000733706 RMS 0.000145100 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06749 -0.00415 0.01209 0.01644 0.02073 Eigenvalues --- 0.02178 0.02571 0.03138 0.04121 0.04302 Eigenvalues --- 0.04642 0.05131 0.05937 0.06609 0.07231 Eigenvalues --- 0.08033 0.08156 0.08506 0.08658 0.09074 Eigenvalues --- 0.09714 0.11076 0.15383 0.15837 0.16305 Eigenvalues --- 0.20135 0.20888 0.23038 0.31141 0.31246 Eigenvalues --- 0.31407 0.31873 0.33392 0.33812 0.33882 Eigenvalues --- 0.34085 0.34155 0.34206 0.42814 0.47374 Eigenvalues --- 0.55796 0.61652 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 -0.55243 -0.42915 -0.28589 -0.28165 -0.22229 R14 D41 A20 D39 A17 1 0.16163 -0.15466 0.15256 0.15112 0.13442 RFO step: Lambda0=3.412297714D-07 Lambda=-4.15401842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08068926 RMS(Int)= 0.00344995 Iteration 2 RMS(Cart)= 0.00432843 RMS(Int)= 0.00114860 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00114859 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08205 0.00004 0.00000 0.00075 0.00075 2.08280 R2 2.64097 0.00055 0.00000 0.01543 0.01624 2.65720 R3 2.61063 0.00022 0.00000 0.00013 0.00034 2.61097 R4 2.08193 0.00009 0.00000 0.00552 0.00552 2.08745 R5 2.60987 0.00063 0.00000 0.03204 0.03267 2.64254 R6 2.07639 0.00009 0.00000 0.00554 0.00554 2.08194 R7 2.07991 0.00008 0.00000 0.00439 0.00439 2.08430 R8 4.00842 0.00017 0.00000 0.01761 0.01709 4.02551 R9 2.08008 0.00006 0.00000 -0.00134 -0.00134 2.07874 R10 2.07645 0.00006 0.00000 -0.00223 -0.00223 2.07422 R11 4.00249 0.00073 0.00000 0.02788 0.02787 4.03036 R12 2.07875 0.00013 0.00000 0.00380 0.00380 2.08254 R13 2.07789 0.00010 0.00000 0.00204 0.00204 2.07993 R14 2.61218 0.00049 0.00000 0.02066 0.01982 2.63200 R15 2.07795 0.00004 0.00000 0.00210 0.00210 2.08005 R16 2.07884 0.00007 0.00000 0.00361 0.00361 2.08245 A1 2.06626 0.00000 0.00000 0.00041 0.00098 2.06724 A2 2.08868 -0.00002 0.00000 -0.00719 -0.00653 2.08215 A3 2.11453 0.00002 0.00000 0.00574 0.00440 2.11893 A4 2.06674 -0.00004 0.00000 -0.00797 -0.00769 2.05905 A5 2.11408 0.00003 0.00000 0.01458 0.01361 2.12769 A6 2.08867 0.00001 0.00000 -0.00344 -0.00304 2.08563 A7 2.09530 0.00004 0.00000 -0.00341 -0.00306 2.09225 A8 2.11676 -0.00003 0.00000 -0.00175 -0.00153 2.11523 A9 1.73053 0.00002 0.00000 0.02617 0.02324 1.75376 A10 2.00166 0.00002 0.00000 0.00427 0.00405 2.00571 A11 1.77491 -0.00002 0.00000 -0.00088 0.00087 1.77578 A12 1.55211 -0.00010 0.00000 -0.02485 -0.02440 1.52770 A13 2.11653 -0.00002 0.00000 -0.00161 -0.00203 2.11450 A14 2.09525 -0.00003 0.00000 -0.00100 -0.00044 2.09481 A15 1.73310 0.00002 0.00000 -0.01719 -0.01890 1.71419 A16 2.00243 0.00000 0.00000 0.00818 0.00810 2.01053 A17 1.54968 0.00003 0.00000 0.01102 0.01114 1.56082 A18 1.77331 0.00008 0.00000 -0.00650 -0.00546 1.76785 A19 1.57342 0.00010 0.00000 -0.02126 -0.01946 1.55396 A20 1.58294 0.00004 0.00000 0.01996 0.02235 1.60529 A21 1.91908 -0.00005 0.00000 -0.01492 -0.01995 1.89913 A22 2.01272 -0.00002 0.00000 -0.00088 -0.00099 2.01173 A23 2.09526 -0.00003 0.00000 0.00508 0.00548 2.10074 A24 2.09411 0.00001 0.00000 0.00277 0.00279 2.09690 A25 1.91760 0.00013 0.00000 0.02680 0.02113 1.93874 A26 1.58863 -0.00014 0.00000 -0.04720 -0.04499 1.54364 A27 1.57275 -0.00011 0.00000 0.01876 0.02129 1.59404 A28 2.09349 0.00002 0.00000 0.00915 0.00975 2.10324 A29 2.09541 0.00004 0.00000 -0.00815 -0.00812 2.08729 A30 2.01170 -0.00001 0.00000 -0.00121 -0.00127 2.01043 D1 -0.00259 -0.00002 0.00000 -0.02667 -0.02657 -0.02916 D2 2.96135 -0.00003 0.00000 -0.00671 -0.00732 2.95403 D3 -2.96638 0.00000 0.00000 -0.01924 -0.01860 -2.98498 D4 -0.00244 -0.00001 0.00000 0.00072 0.00065 -0.00178 D5 2.72299 -0.00014 0.00000 0.02044 0.02079 2.74378 D6 -0.00763 0.00000 0.00000 0.00273 0.00260 -0.00504 D7 -1.91492 -0.00010 0.00000 0.02252 0.02189 -1.89303 D8 -0.59865 -0.00015 0.00000 0.01370 0.01352 -0.58513 D9 2.95390 -0.00001 0.00000 -0.00401 -0.00468 2.94923 D10 1.04661 -0.00011 0.00000 0.01578 0.01462 1.06124 D11 -2.95229 0.00004 0.00000 0.03203 0.03312 -2.91917 D12 0.60184 -0.00006 0.00000 0.03358 0.03372 0.63555 D13 -1.04477 0.00005 0.00000 0.04721 0.04867 -0.99610 D14 0.00944 0.00003 0.00000 0.05181 0.05223 0.06168 D15 -2.71961 -0.00008 0.00000 0.05336 0.05283 -2.66678 D16 1.91697 0.00004 0.00000 0.06699 0.06778 1.98475 D17 0.91365 -0.00011 0.00000 -0.16913 -0.16954 0.74410 D18 -1.22444 -0.00010 0.00000 -0.16511 -0.16532 -1.38976 D19 3.04693 -0.00008 0.00000 -0.16378 -0.16354 2.88339 D20 3.06841 -0.00006 0.00000 -0.16380 -0.16407 2.90434 D21 0.93033 -0.00005 0.00000 -0.15978 -0.15985 0.77047 D22 -1.08149 -0.00003 0.00000 -0.15845 -0.15807 -1.23956 D23 -1.20754 -0.00006 0.00000 -0.16495 -0.16511 -1.37265 D24 2.93756 -0.00005 0.00000 -0.16093 -0.16089 2.77667 D25 0.92575 -0.00003 0.00000 -0.15960 -0.15911 0.76664 D26 -3.03418 0.00001 0.00000 -0.12823 -0.12786 3.12114 D27 1.23621 0.00003 0.00000 -0.12721 -0.12650 1.10971 D28 -0.90043 0.00001 0.00000 -0.13532 -0.13417 -1.03459 D29 -0.91346 0.00000 0.00000 -0.12919 -0.12945 -1.04291 D30 -2.92626 0.00002 0.00000 -0.12818 -0.12809 -3.05435 D31 1.22029 0.00000 0.00000 -0.13629 -0.13576 1.08453 D32 1.09391 0.00001 0.00000 -0.11890 -0.11917 0.97474 D33 -0.91889 0.00003 0.00000 -0.11789 -0.11781 -1.03670 D34 -3.05552 0.00001 0.00000 -0.12600 -0.12548 3.10219 D35 -0.00789 -0.00001 0.00000 0.16908 0.16946 0.16157 D36 1.79510 -0.00009 0.00000 0.13238 0.13186 1.92696 D37 -1.79185 0.00002 0.00000 0.13156 0.13245 -1.65940 D38 1.77784 0.00007 0.00000 0.13484 0.13446 1.91230 D39 -2.70236 -0.00001 0.00000 0.09815 0.09686 -2.60550 D40 -0.00613 0.00010 0.00000 0.09733 0.09746 0.09133 D41 -1.80502 -0.00003 0.00000 0.15260 0.15348 -1.65154 D42 -0.00202 -0.00011 0.00000 0.11590 0.11587 0.11385 D43 2.69421 0.00000 0.00000 0.11508 0.11647 2.81068 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.282703 0.001800 NO RMS Displacement 0.080229 0.001200 NO Predicted change in Energy=-1.288865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674594 -1.303109 -0.170350 2 1 0 0.875775 -2.127674 -0.873483 3 6 0 1.439340 -0.128185 -0.279548 4 1 0 2.229994 -0.094301 -1.050219 5 6 0 1.106805 1.037594 0.417466 6 6 0 -0.445447 -1.360745 0.636612 7 1 0 -0.499763 -0.791327 1.576220 8 1 0 -1.126583 -2.218906 0.570262 9 1 0 1.591746 1.991311 0.154732 10 1 0 0.689599 0.993926 1.437544 11 6 0 -1.592645 0.158245 -0.325327 12 1 0 -2.408453 -0.030161 0.391219 13 1 0 -1.645522 -0.420378 -1.260120 14 6 0 -0.880089 1.354192 -0.282388 15 1 0 -0.455482 1.784964 -1.202015 16 1 0 -1.077293 2.076421 0.526235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102170 0.000000 3 C 1.406132 2.160630 0.000000 4 H 2.157464 2.449439 1.104633 0.000000 5 C 2.451779 3.426200 1.398373 2.167219 0.000000 6 C 1.381666 2.148068 2.431249 3.406943 2.865229 7 H 2.165997 3.111105 2.764734 3.851701 2.696057 8 H 2.152076 2.470255 3.417200 4.290281 3.951729 9 H 3.435119 4.305331 2.168891 2.491795 1.101713 10 H 2.803911 3.888431 2.183952 3.121861 1.102962 11 C 2.701841 3.408665 3.045828 3.898950 2.934625 12 H 3.382446 4.096973 3.907052 4.857679 3.673940 13 H 2.711043 3.069412 3.250119 3.894869 3.537694 14 C 3.080721 3.944090 2.752672 3.515723 2.130206 15 H 3.446389 4.145952 2.846302 3.281228 2.371080 16 H 3.869827 4.842324 3.441368 4.258566 2.421007 6 7 8 9 10 6 C 0.000000 7 H 1.100023 0.000000 8 H 1.097629 1.855489 0.000000 9 H 3.952042 3.760067 5.028708 0.000000 10 H 2.733916 2.149637 3.791172 1.858561 0.000000 11 C 2.132773 2.389970 2.582662 3.705527 3.002451 12 H 2.384128 2.372066 2.542804 4.488192 3.426584 13 H 2.433529 3.081427 2.618072 4.277610 3.838025 14 C 2.899027 2.863969 3.681685 2.589780 2.356242 15 H 3.643643 3.789172 4.429708 2.464647 2.983994 16 H 3.496501 3.108052 4.295836 2.696113 2.263667 11 12 13 14 15 11 C 0.000000 12 H 1.102034 0.000000 13 H 1.100654 1.860445 0.000000 14 C 1.392792 2.169350 2.165859 0.000000 15 H 2.169778 3.105990 2.506612 1.100713 0.000000 16 H 2.161052 2.495578 3.122171 1.101986 1.859689 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 1.271429 -0.694832 -0.262230 2 1 0 1.866579 -1.232825 -1.017967 3 6 0 1.254467 0.710705 -0.299406 4 1 0 1.863283 1.216053 -1.070238 5 6 0 0.361168 1.459772 0.472840 6 6 0 0.402969 -1.404245 0.544934 7 1 0 0.080491 -1.008922 1.519499 8 1 0 0.307505 -2.491325 0.426895 9 1 0 0.227398 2.534283 0.269609 10 1 0 0.078579 1.140513 1.490063 11 6 0 -1.429750 -0.728704 -0.311514 12 1 0 -1.976273 -1.373639 0.395487 13 1 0 -1.191232 -1.191306 -1.281332 14 6 0 -1.495722 0.657659 -0.195257 15 1 0 -1.416887 1.297580 -1.087364 16 1 0 -2.026811 1.107457 0.659144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3134618 3.8272418 2.4193869 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 141.7409436083 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=883512. SCF Done: E(RAM1) = 0.112922898569 A.U. after 14 cycles Convg = 0.6962D-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 0.003422522 0.010150490 0.000929895 2 1 0.000946195 0.000626480 0.000262023 3 6 -0.007259258 0.008061464 0.009150457 4 1 -0.002680137 0.000878690 0.001083053 5 6 0.002839378 -0.017995479 -0.007788123 6 6 0.002171672 0.002063446 -0.001983019 7 1 -0.000453329 0.000352629 -0.000081057 8 1 -0.000331546 -0.000530621 0.000325343 9 1 -0.000656558 -0.002774455 0.000560098 10 1 0.000773352 -0.000861981 -0.002204221 11 6 0.006795641 0.009913763 0.001595663 12 1 0.002114194 0.000593073 -0.000472795 13 1 -0.000251419 0.001525762 0.000797179 14 6 -0.006625792 -0.009427999 -0.001329667 15 1 -0.000571650 -0.001575832 0.000578970 16 1 -0.000233266 -0.000999430 -0.001423799 ------------------------------------------------------------------- Cartesian Forces: Max 0.017995479 RMS 0.004664382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021878266 RMS 0.003325465 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08606 0.00150 0.01205 0.01672 0.02076 Eigenvalues --- 0.02176 0.02572 0.03168 0.04072 0.04265 Eigenvalues --- 0.04619 0.05129 0.06067 0.06620 0.07177 Eigenvalues --- 0.07998 0.08180 0.08520 0.08639 0.09168 Eigenvalues --- 0.09680 0.11079 0.15363 0.15876 0.16346 Eigenvalues --- 0.20080 0.21003 0.23112 0.31143 0.31247 Eigenvalues --- 0.31410 0.31867 0.33401 0.33816 0.33885 Eigenvalues --- 0.34085 0.34161 0.34213 0.45377 0.47423 Eigenvalues --- 0.55917 0.61698 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.53379 0.45345 0.28430 0.27695 0.23233 R14 D41 A20 R5 D39 1 -0.18362 0.16115 -0.14771 -0.14697 -0.13435 RFO step: Lambda0=2.503631032D-04 Lambda=-2.29168219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03128192 RMS(Int)= 0.00048485 Iteration 2 RMS(Cart)= 0.00059531 RMS(Int)= 0.00016166 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08280 -0.00046 0.00000 -0.00100 -0.00100 2.08180 R2 2.65720 -0.01259 0.00000 -0.02017 -0.02007 2.63713 R3 2.61097 -0.00295 0.00000 0.00190 0.00188 2.61285 R4 2.08745 -0.00265 0.00000 -0.00585 -0.00585 2.08161 R5 2.64254 -0.02188 0.00000 -0.03434 -0.03421 2.60833 R6 2.08194 -0.00282 0.00000 -0.00577 -0.00577 2.07616 R7 2.08430 -0.00230 0.00000 -0.00471 -0.00471 2.07959 R8 4.02551 -0.00001 0.00000 -0.02041 -0.02048 4.00502 R9 2.07874 0.00014 0.00000 0.00163 0.00163 2.08038 R10 2.07422 0.00060 0.00000 0.00268 0.00268 2.07690 R11 4.03036 -0.00180 0.00000 -0.03275 -0.03273 3.99762 R12 2.08254 -0.00197 0.00000 -0.00323 -0.00323 2.07931 R13 2.07993 -0.00147 0.00000 -0.00201 -0.00201 2.07792 R14 2.63200 -0.01608 0.00000 -0.02002 -0.02013 2.61187 R15 2.08005 -0.00132 0.00000 -0.00214 -0.00214 2.07790 R16 2.08245 -0.00166 0.00000 -0.00329 -0.00329 2.07916 A1 2.06724 -0.00050 0.00000 -0.00052 -0.00041 2.06683 A2 2.08215 0.00124 0.00000 0.00685 0.00698 2.08913 A3 2.11893 -0.00067 0.00000 -0.00547 -0.00573 2.11320 A4 2.05905 0.00075 0.00000 0.00653 0.00654 2.06559 A5 2.12769 -0.00016 0.00000 -0.00908 -0.00920 2.11848 A6 2.08563 -0.00056 0.00000 0.00086 0.00089 2.08652 A7 2.09225 -0.00153 0.00000 -0.00347 -0.00344 2.08880 A8 2.11523 0.00046 0.00000 0.00126 0.00129 2.11652 A9 1.75376 0.00284 0.00000 -0.00292 -0.00338 1.75038 A10 2.00571 0.00060 0.00000 -0.00056 -0.00059 2.00512 A11 1.77578 -0.00131 0.00000 -0.00372 -0.00348 1.77230 A12 1.52770 -0.00032 0.00000 0.01464 0.01471 1.54242 A13 2.11450 -0.00036 0.00000 -0.00189 -0.00205 2.11245 A14 2.09481 0.00057 0.00000 0.00115 0.00118 2.09598 A15 1.71419 -0.00009 0.00000 0.00921 0.00904 1.72324 A16 2.01053 -0.00015 0.00000 -0.00659 -0.00664 2.00389 A17 1.56082 0.00008 0.00000 0.00228 0.00228 1.56310 A18 1.76785 -0.00023 0.00000 0.00728 0.00737 1.77521 A19 1.55396 -0.00019 0.00000 0.01271 0.01289 1.56685 A20 1.60529 0.00154 0.00000 0.00374 0.00414 1.60943 A21 1.89913 -0.00130 0.00000 0.00868 0.00807 1.90720 A22 2.01173 0.00036 0.00000 -0.00031 -0.00046 2.01127 A23 2.10074 0.00023 0.00000 -0.00472 -0.00474 2.09600 A24 2.09690 -0.00054 0.00000 -0.00505 -0.00518 2.09172 A25 1.93874 -0.00174 0.00000 -0.01040 -0.01115 1.92759 A26 1.54364 0.00048 0.00000 0.01944 0.01966 1.56330 A27 1.59404 0.00137 0.00000 -0.00641 -0.00603 1.58801 A28 2.10324 0.00030 0.00000 -0.00417 -0.00405 2.09919 A29 2.08729 -0.00063 0.00000 0.00104 0.00101 2.08829 A30 2.01043 0.00038 0.00000 0.00257 0.00256 2.01299 D1 -0.02916 0.00077 0.00000 0.02331 0.02332 -0.00584 D2 2.95403 0.00089 0.00000 0.01114 0.01103 2.96506 D3 -2.98498 0.00016 0.00000 0.01724 0.01732 -2.96766 D4 -0.00178 0.00029 0.00000 0.00507 0.00502 0.00324 D5 2.74378 0.00034 0.00000 -0.01828 -0.01824 2.72555 D6 -0.00504 0.00018 0.00000 0.00494 0.00493 -0.00011 D7 -1.89303 0.00031 0.00000 -0.01026 -0.01036 -1.90339 D8 -0.58513 0.00077 0.00000 -0.01294 -0.01294 -0.59808 D9 2.94923 0.00060 0.00000 0.01028 0.01022 2.95945 D10 1.06124 0.00074 0.00000 -0.00492 -0.00507 1.05617 D11 -2.91917 -0.00105 0.00000 -0.01677 -0.01662 -2.93579 D12 0.63555 0.00013 0.00000 -0.00884 -0.00883 0.62673 D13 -0.99610 -0.00134 0.00000 -0.02473 -0.02454 -1.02064 D14 0.06168 -0.00080 0.00000 -0.02864 -0.02858 0.03310 D15 -2.66678 0.00038 0.00000 -0.02071 -0.02078 -2.68757 D16 1.98475 -0.00110 0.00000 -0.03660 -0.03650 1.94825 D17 0.74410 0.00148 0.00000 0.06837 0.06837 0.81247 D18 -1.38976 0.00131 0.00000 0.06660 0.06663 -1.32313 D19 2.88339 0.00095 0.00000 0.06365 0.06373 2.94712 D20 2.90434 0.00041 0.00000 0.06218 0.06215 2.96649 D21 0.77047 0.00024 0.00000 0.06040 0.06041 0.83088 D22 -1.23956 -0.00012 0.00000 0.05745 0.05751 -1.18205 D23 -1.37265 0.00089 0.00000 0.06448 0.06445 -1.30820 D24 2.77667 0.00072 0.00000 0.06271 0.06271 2.83938 D25 0.76664 0.00036 0.00000 0.05976 0.05982 0.82645 D26 3.12114 0.00077 0.00000 0.04381 0.04392 -3.11812 D27 1.10971 0.00042 0.00000 0.04375 0.04390 1.15361 D28 -1.03459 0.00069 0.00000 0.04538 0.04561 -0.98898 D29 -1.04291 0.00042 0.00000 0.04297 0.04295 -0.99996 D30 -3.05435 0.00006 0.00000 0.04291 0.04293 -3.01142 D31 1.08453 0.00034 0.00000 0.04454 0.04464 1.12918 D32 0.97474 0.00026 0.00000 0.03733 0.03729 1.01203 D33 -1.03670 -0.00009 0.00000 0.03727 0.03727 -0.99942 D34 3.10219 0.00018 0.00000 0.03890 0.03898 3.14117 D35 0.16157 0.00095 0.00000 -0.05989 -0.05968 0.10190 D36 1.92696 0.00053 0.00000 -0.04440 -0.04440 1.88256 D37 -1.65940 0.00074 0.00000 -0.04517 -0.04499 -1.70438 D38 1.91230 -0.00005 0.00000 -0.04050 -0.04048 1.87182 D39 -2.60550 -0.00046 0.00000 -0.02502 -0.02520 -2.63070 D40 0.09133 -0.00026 0.00000 -0.02579 -0.02579 0.06553 D41 -1.65154 0.00016 0.00000 -0.06801 -0.06779 -1.71933 D42 0.11385 -0.00025 0.00000 -0.05253 -0.05251 0.06133 D43 2.81068 -0.00005 0.00000 -0.05330 -0.05310 2.75757 Item Value Threshold Converged? Maximum Force 0.021878 0.000450 NO RMS Force 0.003325 0.000300 NO Maximum Displacement 0.101809 0.001800 NO RMS Displacement 0.031378 0.001200 NO Predicted change in Energy=-1.112278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681353 -1.288995 -0.179445 2 1 0 0.894145 -2.107628 -0.885258 3 6 0 1.434596 -0.118029 -0.273830 4 1 0 2.216786 -0.060160 -1.047276 5 6 0 1.090572 1.016758 0.432603 6 6 0 -0.441647 -1.352377 0.624671 7 1 0 -0.492239 -0.796785 1.573730 8 1 0 -1.118303 -2.215941 0.559103 9 1 0 1.576956 1.973090 0.196146 10 1 0 0.664153 0.951969 1.445028 11 6 0 -1.588200 0.163115 -0.304756 12 1 0 -2.387807 0.005474 0.434493 13 1 0 -1.685409 -0.419824 -1.232024 14 6 0 -0.868766 1.343253 -0.306389 15 1 0 -0.442096 1.731089 -1.242664 16 1 0 -1.057518 2.096860 0.472705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101641 0.000000 3 C 1.395509 2.150450 0.000000 4 H 2.149587 2.442898 1.101539 0.000000 5 C 2.420447 3.396635 1.380269 2.148989 0.000000 6 C 1.382660 2.152819 2.418927 3.395953 2.827965 7 H 2.166382 3.112394 2.754430 3.840717 2.663908 8 H 2.154864 2.479487 3.407683 4.283767 3.917330 9 H 3.403582 4.276438 2.148004 2.467709 1.098659 10 H 2.767874 3.852825 2.166322 3.105907 1.100471 11 C 2.697257 3.413985 3.036000 3.883183 2.906583 12 H 3.387080 4.120456 3.889440 4.837585 3.622406 13 H 2.732205 3.102101 3.277750 3.923087 3.541302 14 C 3.057403 3.918102 2.727982 3.469743 2.119366 15 H 3.393152 4.080322 2.807107 3.211916 2.380306 16 H 3.861734 4.830194 3.416677 4.205252 2.404687 6 7 8 9 10 6 C 0.000000 7 H 1.100888 0.000000 8 H 1.099047 1.853491 0.000000 9 H 3.913709 3.721762 4.994411 0.000000 10 H 2.684360 2.100464 3.741345 1.853538 0.000000 11 C 2.115452 2.377235 2.574289 3.680370 2.959244 12 H 2.380644 2.352585 2.561612 4.432569 3.351342 13 H 2.421553 3.072134 2.599189 4.290539 3.816918 14 C 2.883699 2.873392 3.671403 2.575033 2.360170 15 H 3.604817 3.784803 4.391203 2.491046 3.009070 16 H 3.507083 3.147218 4.314095 2.651840 2.284805 11 12 13 14 15 11 C 0.000000 12 H 1.100323 0.000000 13 H 1.099588 1.857827 0.000000 14 C 1.382140 2.155468 2.152242 0.000000 15 H 2.156796 3.094575 2.484424 1.099580 0.000000 16 H 2.150684 2.478917 3.103877 1.100245 1.858769 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 1.244957 -0.720965 -0.274009 2 1 0 1.827021 -1.265692 -1.034330 3 6 0 1.267451 0.674219 -0.294019 4 1 0 1.871213 1.176597 -1.066338 5 6 0 0.407960 1.418197 0.488871 6 6 0 0.355492 -1.408975 0.530504 7 1 0 0.059122 -1.015294 1.514950 8 1 0 0.230445 -2.494336 0.411089 9 1 0 0.310406 2.498495 0.314261 10 1 0 0.119975 1.084212 1.497115 11 6 0 -1.451882 -0.675777 -0.288614 12 1 0 -2.019489 -1.270150 0.442997 13 1 0 -1.265982 -1.171602 -1.252301 14 6 0 -1.459226 0.704396 -0.215271 15 1 0 -1.337438 1.308575 -1.125881 16 1 0 -1.983791 1.202627 0.613666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3852294 3.8585697 2.4548002 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 142.2295547809 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=883512. SCF Done: E(RAM1) = 0.111848802968 A.U. after 13 cycles Convg = 0.6914D-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 -0.000723780 -0.001139698 0.000228138 2 1 0.000070671 -0.000268250 0.000121882 3 6 0.001433999 -0.001067407 -0.001491351 4 1 0.000039846 0.000117496 -0.000639751 5 6 -0.000934195 0.001937653 0.001551720 6 6 -0.000714031 0.000355587 -0.000673827 7 1 -0.000332273 -0.000051101 -0.000046906 8 1 0.000131025 0.000166840 -0.000114274 9 1 0.000109246 0.000495736 0.000458796 10 1 -0.000086119 -0.000021903 0.000250455 11 6 -0.000231471 -0.001916235 0.000706297 12 1 0.000336912 -0.000205767 0.000348681 13 1 -0.000313007 -0.000122467 -0.000027565 14 6 0.001418767 0.001466006 -0.000133382 15 1 -0.000058003 -0.000238144 -0.000186843 16 1 -0.000147585 0.000491655 -0.000352070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937653 RMS 0.000734938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003010522 RMS 0.000475655 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08311 -0.00233 0.01205 0.01646 0.02079 Eigenvalues --- 0.02178 0.02544 0.03237 0.04136 0.04306 Eigenvalues --- 0.04647 0.05117 0.06001 0.06616 0.07238 Eigenvalues --- 0.07975 0.08174 0.08510 0.08629 0.09121 Eigenvalues --- 0.09719 0.11084 0.15323 0.15852 0.16311 Eigenvalues --- 0.20153 0.20937 0.23063 0.31142 0.31247 Eigenvalues --- 0.31411 0.31853 0.33407 0.33817 0.33887 Eigenvalues --- 0.34085 0.34162 0.34214 0.45364 0.47724 Eigenvalues --- 0.56355 0.62728 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.53806 0.46333 0.27845 0.27127 0.23377 R14 D41 A20 D39 R5 1 -0.17552 0.16830 -0.14687 -0.13357 -0.13315 RFO step: Lambda0=1.742985275D-05 Lambda=-2.70912832D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07947235 RMS(Int)= 0.00349893 Iteration 2 RMS(Cart)= 0.00443054 RMS(Int)= 0.00119341 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00119340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08180 0.00013 0.00000 0.00175 0.00175 2.08355 R2 2.63713 0.00164 0.00000 0.02063 0.02163 2.65876 R3 2.61285 0.00013 0.00000 -0.00887 -0.00816 2.60469 R4 2.08161 0.00048 0.00000 0.00482 0.00482 2.08643 R5 2.60833 0.00301 0.00000 0.02216 0.02248 2.63081 R6 2.07616 0.00038 0.00000 0.00425 0.00425 2.08042 R7 2.07959 0.00027 0.00000 0.00340 0.00340 2.08299 R8 4.00502 -0.00011 0.00000 0.00592 0.00532 4.01034 R9 2.08038 -0.00005 0.00000 -0.00080 -0.00080 2.07958 R10 2.07690 -0.00020 0.00000 -0.00306 -0.00306 2.07384 R11 3.99762 -0.00107 0.00000 0.03119 0.03112 4.02874 R12 2.07931 0.00002 0.00000 -0.00137 -0.00137 2.07794 R13 2.07792 0.00012 0.00000 0.00129 0.00129 2.07921 R14 2.61187 0.00202 0.00000 0.01200 0.01100 2.62287 R15 2.07790 0.00005 0.00000 0.00085 0.00085 2.07875 R16 2.07916 0.00011 0.00000 0.00091 0.00091 2.08007 A1 2.06683 0.00009 0.00000 0.00017 0.00058 2.06741 A2 2.08913 -0.00019 0.00000 -0.00287 -0.00239 2.08674 A3 2.11320 0.00010 0.00000 0.00276 0.00178 2.11498 A4 2.06559 0.00003 0.00000 0.00111 0.00159 2.06718 A5 2.11848 -0.00015 0.00000 -0.00944 -0.01093 2.10756 A6 2.08652 0.00011 0.00000 0.00472 0.00534 2.09186 A7 2.08880 0.00020 0.00000 0.01426 0.01497 2.10377 A8 2.11652 0.00005 0.00000 0.00056 0.00038 2.11690 A9 1.75038 -0.00048 0.00000 -0.03516 -0.03781 1.71257 A10 2.00512 -0.00021 0.00000 -0.01043 -0.01070 1.99441 A11 1.77230 0.00017 0.00000 0.00288 0.00465 1.77695 A12 1.54242 0.00023 0.00000 0.02221 0.02264 1.56506 A13 2.11245 0.00019 0.00000 0.01184 0.01145 2.12390 A14 2.09598 -0.00010 0.00000 0.00105 0.00153 2.09752 A15 1.72324 0.00006 0.00000 0.00810 0.00629 1.72952 A16 2.00389 -0.00004 0.00000 -0.00340 -0.00365 2.00024 A17 1.56310 -0.00024 0.00000 -0.03614 -0.03584 1.52726 A18 1.77521 0.00007 0.00000 0.00321 0.00433 1.77954 A19 1.56685 -0.00032 0.00000 0.00083 0.00290 1.56975 A20 1.60943 -0.00040 0.00000 -0.05393 -0.05158 1.55785 A21 1.90720 0.00064 0.00000 0.02753 0.02205 1.92925 A22 2.01127 -0.00002 0.00000 0.00204 0.00148 2.01274 A23 2.09600 -0.00004 0.00000 0.00342 0.00387 2.09987 A24 2.09172 0.00008 0.00000 0.00462 0.00492 2.09664 A25 1.92759 -0.00021 0.00000 -0.01835 -0.02412 1.90347 A26 1.56330 0.00036 0.00000 0.05073 0.05325 1.61655 A27 1.58801 -0.00001 0.00000 -0.02679 -0.02425 1.56376 A28 2.09919 -0.00013 0.00000 -0.01249 -0.01228 2.08691 A29 2.08829 0.00012 0.00000 0.01506 0.01541 2.10370 A30 2.01299 -0.00005 0.00000 -0.00485 -0.00481 2.00818 D1 -0.00584 0.00017 0.00000 0.02165 0.02173 0.01590 D2 2.96506 0.00009 0.00000 -0.00212 -0.00257 2.96250 D3 -2.96766 0.00024 0.00000 0.02154 0.02214 -2.94552 D4 0.00324 0.00016 0.00000 -0.00223 -0.00216 0.00108 D5 2.72555 0.00005 0.00000 0.01836 0.01880 2.74435 D6 -0.00011 -0.00008 0.00000 -0.00738 -0.00756 -0.00767 D7 -1.90339 -0.00016 0.00000 -0.01704 -0.01760 -1.92099 D8 -0.59808 0.00001 0.00000 0.01879 0.01870 -0.57938 D9 2.95945 -0.00012 0.00000 -0.00695 -0.00767 2.95178 D10 1.05617 -0.00020 0.00000 -0.01661 -0.01770 1.03846 D11 -2.93579 0.00000 0.00000 -0.04086 -0.03984 -2.97563 D12 0.62673 -0.00005 0.00000 -0.05057 -0.05048 0.57624 D13 -1.02064 -0.00004 0.00000 -0.05527 -0.05395 -1.07460 D14 0.03310 -0.00010 0.00000 -0.06528 -0.06487 -0.03177 D15 -2.68757 -0.00015 0.00000 -0.07498 -0.07551 -2.76308 D16 1.94825 -0.00014 0.00000 -0.07969 -0.07898 1.86926 D17 0.81247 0.00010 0.00000 0.16510 0.16386 0.97633 D18 -1.32313 0.00013 0.00000 0.16076 0.16002 -1.16312 D19 2.94712 0.00018 0.00000 0.16482 0.16462 3.11174 D20 2.96649 0.00020 0.00000 0.16870 0.16804 3.13453 D21 0.83088 0.00023 0.00000 0.16436 0.16419 0.99508 D22 -1.18205 0.00027 0.00000 0.16842 0.16880 -1.01325 D23 -1.30820 0.00004 0.00000 0.16293 0.16242 -1.14578 D24 2.83938 0.00007 0.00000 0.15858 0.15857 2.99795 D25 0.82645 0.00012 0.00000 0.16265 0.16317 0.98962 D26 -3.11812 -0.00003 0.00000 0.12134 0.12162 -2.99650 D27 1.15361 0.00001 0.00000 0.12001 0.12028 1.27389 D28 -0.98898 -0.00006 0.00000 0.13127 0.13205 -0.85693 D29 -0.99996 0.00013 0.00000 0.12772 0.12763 -0.87234 D30 -3.01142 0.00017 0.00000 0.12639 0.12628 -2.88513 D31 1.12918 0.00009 0.00000 0.13765 0.13806 1.26723 D32 1.01203 0.00004 0.00000 0.11637 0.11633 1.12836 D33 -0.99942 0.00008 0.00000 0.11504 0.11499 -0.88444 D34 3.14117 0.00000 0.00000 0.12630 0.12676 -3.01525 D35 0.10190 -0.00034 0.00000 -0.17257 -0.17261 -0.07071 D36 1.88256 -0.00009 0.00000 -0.12720 -0.12806 1.75450 D37 -1.70438 -0.00025 0.00000 -0.13419 -0.13353 -1.83792 D38 1.87182 -0.00033 0.00000 -0.15169 -0.15223 1.71958 D39 -2.63070 -0.00008 0.00000 -0.10632 -0.10768 -2.73838 D40 0.06553 -0.00024 0.00000 -0.11330 -0.11316 -0.04762 D41 -1.71933 -0.00031 0.00000 -0.12574 -0.12500 -1.84433 D42 0.06133 -0.00006 0.00000 -0.08037 -0.08045 -0.01911 D43 2.75757 -0.00022 0.00000 -0.08736 -0.08592 2.67165 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.296766 0.001800 NO RMS Displacement 0.079693 0.001200 NO Predicted change in Energy=-1.408960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687456 -1.285620 -0.201857 2 1 0 0.903642 -2.082054 -0.933028 3 6 0 1.437459 -0.096864 -0.264122 4 1 0 2.204262 0.000393 -1.052518 5 6 0 1.070750 1.016401 0.487066 6 6 0 -0.429166 -1.383697 0.600240 7 1 0 -0.500675 -0.849147 1.559493 8 1 0 -1.102057 -2.245505 0.506128 9 1 0 1.560529 1.988480 0.322200 10 1 0 0.599636 0.908640 1.477741 11 6 0 -1.595947 0.183133 -0.253422 12 1 0 -2.328389 0.079384 0.560138 13 1 0 -1.777583 -0.451216 -1.133876 14 6 0 -0.841637 1.342041 -0.373391 15 1 0 -0.412305 1.611706 -1.349618 16 1 0 -0.999398 2.185793 0.315664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102567 0.000000 3 C 1.406955 2.161799 0.000000 4 H 2.162904 2.458145 1.104090 0.000000 5 C 2.433275 3.412479 1.392163 2.165049 0.000000 6 C 1.378341 2.148253 2.426387 3.403272 2.832495 7 H 2.168990 3.115256 2.765477 3.854997 2.664535 8 H 2.150576 2.474007 3.414540 4.290126 3.919373 9 H 3.428793 4.310028 2.169696 2.501346 1.100909 10 H 2.764695 3.853372 2.178778 3.130807 1.102270 11 C 2.715479 3.441058 3.046321 3.887614 2.890317 12 H 3.396939 4.165019 3.859026 4.811634 3.526682 13 H 2.764292 3.144668 3.349409 4.008200 3.590872 14 C 3.045021 3.883763 2.697529 3.396871 2.122181 15 H 3.304743 3.943238 2.742105 3.087235 2.434594 16 H 3.894100 4.836870 3.388945 4.112339 2.383773 6 7 8 9 10 6 C 0.000000 7 H 1.100464 0.000000 8 H 1.097429 1.849608 0.000000 9 H 3.925273 3.719084 5.004979 0.000000 10 H 2.661437 2.075375 3.713276 1.850580 0.000000 11 C 2.131918 2.356244 2.592128 3.681570 2.888576 12 H 2.397761 2.280662 2.629052 4.338772 3.178520 13 H 2.386401 3.007172 2.522979 4.383523 3.784300 14 C 2.923651 2.941700 3.702952 2.583047 2.385747 15 H 3.574167 3.811369 4.335622 2.613238 3.084199 16 H 3.625935 3.317634 4.436577 2.567529 2.353392 11 12 13 14 15 11 C 0.000000 12 H 1.099597 0.000000 13 H 1.100269 1.858658 0.000000 14 C 1.387964 2.162455 2.161043 0.000000 15 H 2.154872 3.109108 2.483179 1.100029 0.000000 16 H 2.165727 2.502587 3.108143 1.100728 1.856722 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 1.314588 -0.579618 -0.298919 2 1 0 1.936883 -1.040675 -1.083667 3 6 0 1.175919 0.820456 -0.289624 4 1 0 1.683017 1.404319 -1.077641 5 6 0 0.241877 1.437839 0.537732 6 6 0 0.532552 -1.379526 0.506310 7 1 0 0.195907 -1.046562 1.499701 8 1 0 0.524315 -2.467390 0.361964 9 1 0 0.025411 2.512156 0.432912 10 1 0 -0.015503 1.017877 1.523829 11 6 0 -1.389179 -0.821702 -0.229121 12 1 0 -1.863950 -1.390749 0.583216 13 1 0 -1.187396 -1.392367 -1.147934 14 6 0 -1.509004 0.560164 -0.279431 15 1 0 -1.382991 1.081388 -1.239905 16 1 0 -2.116209 1.096323 0.465845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3397642 3.8543794 2.4547049 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 142.0601009264 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=883512. SCF Done: E(RAM1) = 0.112139322045 A.U. after 14 cycles Convg = 0.7779D-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 0.004956553 0.007325713 -0.001015653 2 1 0.000450614 0.000855835 0.000342105 3 6 -0.007423743 0.004852939 0.006576095 4 1 -0.001144126 -0.000323276 0.002549728 5 6 0.004752282 -0.010365353 -0.007071118 6 6 0.001288043 -0.000126816 0.001532024 7 1 0.000632783 -0.000349670 0.000441596 8 1 -0.000581662 -0.000753741 -0.000225993 9 1 -0.000591839 -0.002154873 -0.001027683 10 1 0.000389779 -0.000325798 -0.001550267 11 6 0.002654932 0.007782696 -0.002231073 12 1 -0.000071538 0.000702210 -0.000191768 13 1 0.000136715 0.000855412 0.000274787 14 6 -0.006150564 -0.006440314 0.000577311 15 1 0.000694883 -0.000259634 0.000748155 16 1 0.000006887 -0.001275328 0.000271752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010365353 RMS 0.003418646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015041026 RMS 0.002270930 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08020 -0.00108 0.00183 0.01294 0.01905 Eigenvalues --- 0.02083 0.02200 0.03154 0.04002 0.04249 Eigenvalues --- 0.04580 0.04780 0.05866 0.06531 0.07203 Eigenvalues --- 0.08029 0.08188 0.08402 0.08659 0.08996 Eigenvalues --- 0.09649 0.11031 0.15064 0.15804 0.16198 Eigenvalues --- 0.20073 0.20895 0.22397 0.31149 0.31247 Eigenvalues --- 0.31407 0.31782 0.33434 0.33823 0.33897 Eigenvalues --- 0.34084 0.34164 0.34219 0.47165 0.48347 Eigenvalues --- 0.57097 0.63440 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D5 D43 1 -0.51776 -0.50585 -0.25449 -0.24646 -0.24434 R14 D41 A17 D42 A20 1 0.17702 -0.16971 0.15654 -0.15327 0.15015 RFO step: Lambda0=1.821461421D-04 Lambda=-1.27887650D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.06474234 RMS(Int)= 0.00336638 Iteration 2 RMS(Cart)= 0.00386399 RMS(Int)= 0.00110668 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00110667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08355 -0.00076 0.00000 -0.00411 -0.00411 2.07945 R2 2.65876 -0.00914 0.00000 -0.03848 -0.03752 2.62124 R3 2.60469 0.00019 0.00000 0.01081 0.01112 2.61581 R4 2.08643 -0.00264 0.00000 -0.01352 -0.01352 2.07291 R5 2.63081 -0.01504 0.00000 -0.02532 -0.02468 2.60612 R6 2.08042 -0.00201 0.00000 -0.00246 -0.00246 2.07795 R7 2.08299 -0.00153 0.00000 -0.00299 -0.00299 2.08000 R8 4.01034 0.00045 0.00000 -0.21356 -0.21325 3.79709 R9 2.07958 0.00017 0.00000 -0.00220 -0.00220 2.07738 R10 2.07384 0.00097 0.00000 0.00211 0.00211 2.07595 R11 4.02874 0.00221 0.00000 0.10704 0.10613 4.13487 R12 2.07794 -0.00016 0.00000 -0.00232 -0.00232 2.07562 R13 2.07921 -0.00074 0.00000 -0.00835 -0.00835 2.07086 R14 2.62287 -0.00968 0.00000 -0.01843 -0.01934 2.60353 R15 2.07875 -0.00046 0.00000 0.00072 0.00072 2.07947 R16 2.08007 -0.00081 0.00000 0.00281 0.00281 2.08288 A1 2.06741 -0.00044 0.00000 -0.00091 -0.00108 2.06633 A2 2.08674 0.00097 0.00000 0.00791 0.00781 2.09455 A3 2.11498 -0.00048 0.00000 0.00149 0.00052 2.11551 A4 2.06718 -0.00026 0.00000 -0.00021 -0.00037 2.06682 A5 2.10756 0.00100 0.00000 -0.00977 -0.01061 2.09695 A6 2.09186 -0.00065 0.00000 -0.00018 -0.00070 2.09116 A7 2.10377 -0.00101 0.00000 -0.02326 -0.02350 2.08027 A8 2.11690 0.00005 0.00000 -0.01362 -0.01904 2.09786 A9 1.71257 0.00200 0.00000 0.04397 0.04447 1.75704 A10 1.99441 0.00079 0.00000 -0.00339 -0.00419 1.99022 A11 1.77695 -0.00067 0.00000 -0.02887 -0.02915 1.74780 A12 1.56506 -0.00096 0.00000 0.08913 0.08992 1.65497 A13 2.12390 -0.00084 0.00000 0.01907 0.01720 2.14111 A14 2.09752 0.00064 0.00000 0.00047 0.00063 2.09814 A15 1.72952 -0.00025 0.00000 -0.01585 -0.01611 1.71341 A16 2.00024 0.00005 0.00000 0.00499 0.00424 2.00448 A17 1.52726 0.00089 0.00000 -0.05022 -0.04953 1.47773 A18 1.77954 -0.00031 0.00000 0.00085 0.00088 1.78042 A19 1.56975 0.00058 0.00000 -0.04505 -0.04432 1.52542 A20 1.55785 0.00178 0.00000 -0.01612 -0.01505 1.54280 A21 1.92925 -0.00218 0.00000 -0.00611 -0.00804 1.92122 A22 2.01274 0.00022 0.00000 0.01177 0.01059 2.02334 A23 2.09987 0.00040 0.00000 0.00261 0.00228 2.10215 A24 2.09664 -0.00061 0.00000 0.01319 0.01225 2.10889 A25 1.90347 0.00042 0.00000 0.00473 0.00439 1.90786 A26 1.61655 -0.00143 0.00000 0.07630 0.07650 1.69304 A27 1.56376 0.00055 0.00000 0.04842 0.04930 1.61305 A28 2.08691 0.00056 0.00000 -0.00367 -0.00688 2.08003 A29 2.10370 -0.00062 0.00000 -0.03824 -0.03943 2.06427 A30 2.00818 0.00025 0.00000 -0.01345 -0.01825 1.98993 D1 0.01590 -0.00012 0.00000 0.19129 0.19082 0.20672 D2 2.96250 0.00028 0.00000 0.13229 0.13226 3.09476 D3 -2.94552 -0.00054 0.00000 0.13659 0.13574 -2.80978 D4 0.00108 -0.00013 0.00000 0.07759 0.07718 0.07826 D5 2.74435 -0.00041 0.00000 -0.08244 -0.08233 2.66202 D6 -0.00767 0.00004 0.00000 -0.15801 -0.15832 -0.16600 D7 -1.92099 0.00034 0.00000 -0.14853 -0.14882 -2.06981 D8 -0.57938 -0.00013 0.00000 -0.02805 -0.02729 -0.60667 D9 2.95178 0.00032 0.00000 -0.10361 -0.10328 2.84850 D10 1.03846 0.00062 0.00000 -0.09413 -0.09378 0.94468 D11 -2.97563 -0.00023 0.00000 -0.06749 -0.06776 -3.04339 D12 0.57624 0.00005 0.00000 0.04922 0.04790 0.62414 D13 -1.07460 -0.00006 0.00000 -0.08117 -0.08226 -1.15685 D14 -0.03177 0.00023 0.00000 -0.12734 -0.12712 -0.15889 D15 -2.76308 0.00051 0.00000 -0.01063 -0.01147 -2.77455 D16 1.86926 0.00040 0.00000 -0.14102 -0.14162 1.72765 D17 0.97633 0.00037 0.00000 -0.01411 -0.01356 0.96277 D18 -1.16312 0.00027 0.00000 -0.04491 -0.04354 -1.20666 D19 3.11174 0.00001 0.00000 -0.03478 -0.03460 3.07714 D20 3.13453 -0.00022 0.00000 -0.03269 -0.03304 3.10149 D21 0.99508 -0.00033 0.00000 -0.06350 -0.06302 0.93206 D22 -1.01325 -0.00058 0.00000 -0.05336 -0.05408 -1.06733 D23 -1.14578 0.00031 0.00000 -0.01848 -0.02033 -1.16612 D24 2.99795 0.00021 0.00000 -0.04929 -0.05031 2.94764 D25 0.98962 -0.00005 0.00000 -0.03915 -0.04137 0.94825 D26 -2.99650 0.00081 0.00000 0.00755 0.00780 -2.98870 D27 1.27389 0.00061 0.00000 -0.00501 -0.00485 1.26904 D28 -0.85693 0.00099 0.00000 -0.01105 -0.01009 -0.86702 D29 -0.87234 0.00009 0.00000 0.01803 0.01823 -0.85411 D30 -2.88513 -0.00011 0.00000 0.00548 0.00559 -2.87955 D31 1.26723 0.00027 0.00000 -0.00057 0.00035 1.26758 D32 1.12836 0.00032 0.00000 0.01248 0.01257 1.14093 D33 -0.88444 0.00012 0.00000 -0.00007 -0.00008 -0.88451 D34 -3.01525 0.00049 0.00000 -0.00612 -0.00532 -3.02057 D35 -0.07071 0.00146 0.00000 0.04089 0.04081 -0.02991 D36 1.75450 0.00024 0.00000 0.13804 0.13719 1.89170 D37 -1.83792 0.00078 0.00000 -0.00496 -0.00444 -1.84236 D38 1.71958 0.00091 0.00000 -0.01903 -0.01921 1.70037 D39 -2.73838 -0.00031 0.00000 0.07812 0.07717 -2.66121 D40 -0.04762 0.00024 0.00000 -0.06487 -0.06446 -0.11208 D41 -1.84433 0.00099 0.00000 0.05868 0.05915 -1.78518 D42 -0.01911 -0.00024 0.00000 0.15582 0.15554 0.13642 D43 2.67165 0.00031 0.00000 0.01283 0.01390 2.68555 Item Value Threshold Converged? Maximum Force 0.015041 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.243950 0.001800 NO RMS Displacement 0.065145 0.001200 NO Predicted change in Energy=-7.915461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713420 -1.305743 -0.166836 2 1 0 1.020117 -2.148898 -0.803935 3 6 0 1.399151 -0.105851 -0.285500 4 1 0 2.081199 0.023890 -1.134764 5 6 0 1.009861 0.990520 0.455003 6 6 0 -0.422306 -1.408259 0.617830 7 1 0 -0.549189 -0.847012 1.554509 8 1 0 -1.104653 -2.260258 0.494138 9 1 0 1.503285 1.957708 0.281190 10 1 0 0.628047 0.859725 1.479028 11 6 0 -1.567967 0.226449 -0.278204 12 1 0 -2.292858 0.098589 0.537025 13 1 0 -1.721979 -0.405839 -1.159899 14 6 0 -0.792619 1.362964 -0.351075 15 1 0 -0.432431 1.704586 -1.333142 16 1 0 -0.994502 2.179297 0.361470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100395 0.000000 3 C 1.387101 2.141607 0.000000 4 H 2.139072 2.440564 1.096937 0.000000 5 C 2.397370 3.382451 1.379101 2.146973 0.000000 6 C 1.384227 2.156513 2.414535 3.374934 2.798528 7 H 2.183493 3.117673 2.780464 3.861295 2.648787 8 H 2.157168 2.492397 3.393868 4.245033 3.878177 9 H 3.387437 4.274946 2.142489 2.465474 1.099605 10 H 2.721288 3.797032 2.154182 3.105186 1.100689 11 C 2.750408 3.552020 2.985677 3.753816 2.786861 12 H 3.391943 4.221988 3.788044 4.683251 3.422021 13 H 2.779779 3.268647 3.255153 3.827462 3.467085 14 C 3.069869 3.977973 2.639238 3.265902 2.009331 15 H 3.425686 4.152023 2.780275 3.030252 2.405735 16 H 3.916836 4.914278 3.371950 4.042824 2.332254 6 7 8 9 10 6 C 0.000000 7 H 1.099302 0.000000 8 H 1.098544 1.852077 0.000000 9 H 3.892424 3.701411 4.963660 0.000000 10 H 2.643607 2.074737 3.702236 1.845650 0.000000 11 C 2.188079 2.355646 2.644784 3.569701 2.882946 12 H 2.403349 2.229309 2.641558 4.234676 3.162022 13 H 2.419569 2.989662 2.560429 4.250343 3.753426 14 C 2.958984 2.928225 3.733562 2.454518 2.370826 15 H 3.673717 3.855232 4.417105 2.533207 3.121971 16 H 3.641934 3.283320 4.442902 2.508881 2.371258 11 12 13 14 15 11 C 0.000000 12 H 1.098370 0.000000 13 H 1.095853 1.860082 0.000000 14 C 1.377730 2.153621 2.155590 0.000000 15 H 2.141780 3.088356 2.479282 1.100407 0.000000 16 H 2.133462 2.458840 3.086537 1.102214 1.847426 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 1.460505 -0.096789 -0.282563 2 1 0 2.286913 -0.261444 -0.990240 3 6 0 0.819628 1.133350 -0.291596 4 1 0 1.020087 1.820357 -1.122925 5 6 0 -0.256113 1.360000 0.541069 6 6 0 0.986528 -1.146876 0.484737 7 1 0 0.515111 -0.998902 1.466742 8 1 0 1.320662 -2.173765 0.283115 9 1 0 -0.810484 2.305785 0.455659 10 1 0 -0.280296 0.915595 1.547765 11 6 0 -1.067491 -1.180202 -0.268644 12 1 0 -1.295207 -1.900423 0.528753 13 1 0 -0.685038 -1.605358 -1.203451 14 6 0 -1.603424 0.088629 -0.237250 15 1 0 -1.764430 0.626538 -1.183626 16 1 0 -2.345113 0.322946 0.543691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4939422 3.8490811 2.4893768 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 142.6419000237 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=883512. SCF Done: E(RAM1) = 0.114278311838 A.U. after 14 cycles Convg = 0.5889D-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 -0.002758754 -0.008915706 0.002527485 2 1 -0.002820610 -0.000532689 -0.002956104 3 6 0.002380190 -0.005450566 -0.006593269 4 1 0.006268997 -0.000736085 0.000286122 5 6 -0.004346596 0.016427813 0.002351998 6 6 -0.005229166 0.005979372 -0.004870607 7 1 0.002179545 -0.001232977 0.000779618 8 1 0.001729440 -0.000996783 0.001141225 9 1 0.000595365 0.001796596 -0.000101319 10 1 -0.001065455 0.000439233 0.001557124 11 6 -0.002300350 -0.019229951 0.005203117 12 1 -0.002232386 0.000949834 -0.000876644 13 1 -0.001681447 0.000090612 -0.001904324 14 6 0.006002946 0.010293413 0.003073898 15 1 0.003123133 -0.000721779 -0.000542886 16 1 0.000155147 0.001839663 0.000924567 ------------------------------------------------------------------- Cartesian Forces: Max 0.019229951 RMS 0.005023708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016574026 RMS 0.003048207 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08448 0.00121 0.01103 0.01273 0.01935 Eigenvalues --- 0.02068 0.02245 0.03226 0.03915 0.04414 Eigenvalues --- 0.04537 0.04987 0.05995 0.06378 0.07242 Eigenvalues --- 0.07987 0.08235 0.08368 0.08628 0.08917 Eigenvalues --- 0.09651 0.11127 0.15063 0.15803 0.16223 Eigenvalues --- 0.20045 0.20759 0.22483 0.31150 0.31248 Eigenvalues --- 0.31408 0.31778 0.33443 0.33830 0.33899 Eigenvalues --- 0.34084 0.34164 0.34221 0.47333 0.49039 Eigenvalues --- 0.57265 0.64207 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.57533 0.45358 0.26560 0.25409 0.22767 R14 D39 D41 A20 R5 1 -0.17569 -0.15001 0.14144 -0.13648 -0.13284 RFO step: Lambda0=1.019341494D-03 Lambda=-4.80775629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04839242 RMS(Int)= 0.00171992 Iteration 2 RMS(Cart)= 0.00187103 RMS(Int)= 0.00063383 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00063382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07945 0.00133 0.00000 0.00295 0.00295 2.08239 R2 2.62124 0.01041 0.00000 0.02036 0.02085 2.64209 R3 2.61581 0.00015 0.00000 -0.00835 -0.00804 2.60777 R4 2.07291 0.00359 0.00000 0.00860 0.00860 2.08151 R5 2.60612 0.01628 0.00000 0.00742 0.00761 2.61374 R6 2.07795 0.00186 0.00000 -0.00019 -0.00019 2.07776 R7 2.08000 0.00177 0.00000 0.00110 0.00110 2.08110 R8 3.79709 -0.00359 0.00000 0.15512 0.15532 3.95241 R9 2.07738 -0.00022 0.00000 0.00107 0.00107 2.07845 R10 2.07595 -0.00043 0.00000 -0.00030 -0.00030 2.07565 R11 4.13487 -0.00411 0.00000 -0.07135 -0.07188 4.06299 R12 2.07562 0.00071 0.00000 0.00150 0.00150 2.07712 R13 2.07086 0.00172 0.00000 0.00537 0.00537 2.07623 R14 2.60353 0.01657 0.00000 0.00988 0.00940 2.61293 R15 2.07947 0.00128 0.00000 -0.00039 -0.00039 2.07908 R16 2.08288 0.00193 0.00000 -0.00170 -0.00170 2.08118 A1 2.06633 0.00079 0.00000 -0.00029 -0.00042 2.06591 A2 2.09455 -0.00177 0.00000 -0.00650 -0.00651 2.08804 A3 2.11551 0.00092 0.00000 0.00279 0.00237 2.11788 A4 2.06682 0.00009 0.00000 -0.00075 -0.00088 2.06593 A5 2.09695 0.00021 0.00000 0.01494 0.01415 2.11110 A6 2.09116 -0.00020 0.00000 -0.00215 -0.00253 2.08863 A7 2.08027 0.00117 0.00000 0.01238 0.01235 2.09262 A8 2.09786 -0.00020 0.00000 0.01530 0.01247 2.11033 A9 1.75704 -0.00215 0.00000 -0.01988 -0.01990 1.73714 A10 1.99022 -0.00040 0.00000 0.00873 0.00852 1.99874 A11 1.74780 0.00241 0.00000 0.02715 0.02681 1.77462 A12 1.65497 -0.00136 0.00000 -0.08043 -0.07971 1.57526 A13 2.14111 -0.00032 0.00000 -0.01392 -0.01510 2.12600 A14 2.09814 -0.00088 0.00000 -0.00261 -0.00264 2.09550 A15 1.71341 0.00108 0.00000 0.01264 0.01288 1.72629 A16 2.00448 0.00034 0.00000 0.00124 0.00089 2.00536 A17 1.47773 0.00139 0.00000 0.04423 0.04438 1.52210 A18 1.78042 0.00047 0.00000 -0.00634 -0.00629 1.77413 A19 1.52542 0.00219 0.00000 0.03259 0.03307 1.55850 A20 1.54280 -0.00061 0.00000 0.01486 0.01539 1.55818 A21 1.92122 0.00023 0.00000 -0.00140 -0.00248 1.91873 A22 2.02334 -0.00015 0.00000 -0.00503 -0.00571 2.01762 A23 2.10215 -0.00068 0.00000 -0.00341 -0.00344 2.09871 A24 2.10889 0.00023 0.00000 -0.00674 -0.00713 2.10176 A25 1.90786 0.00170 0.00000 0.00982 0.00966 1.91752 A26 1.69304 -0.00151 0.00000 -0.07569 -0.07536 1.61769 A27 1.61305 -0.00142 0.00000 -0.03169 -0.03143 1.58163 A28 2.08003 -0.00055 0.00000 0.01209 0.01042 2.09045 A29 2.06427 0.00117 0.00000 0.02502 0.02460 2.08887 A30 1.98993 0.00000 0.00000 0.01735 0.01437 2.00430 D1 0.20672 -0.00261 0.00000 -0.15475 -0.15519 0.05153 D2 3.09476 -0.00216 0.00000 -0.10211 -0.10234 2.99242 D3 -2.80978 -0.00190 0.00000 -0.11760 -0.11831 -2.92808 D4 0.07826 -0.00145 0.00000 -0.06496 -0.06545 0.01281 D5 2.66202 -0.00124 0.00000 0.05143 0.05141 2.71343 D6 -0.16600 0.00205 0.00000 0.11036 0.11013 -0.05586 D7 -2.06981 0.00106 0.00000 0.11054 0.11012 -1.95969 D8 -0.60667 -0.00178 0.00000 0.01414 0.01450 -0.59216 D9 2.84850 0.00152 0.00000 0.07307 0.07323 2.92173 D10 0.94468 0.00053 0.00000 0.07325 0.07322 1.01790 D11 -3.04339 0.00088 0.00000 0.05962 0.05938 -2.98401 D12 0.62414 -0.00023 0.00000 -0.02008 -0.02076 0.60338 D13 -1.15685 0.00283 0.00000 0.08419 0.08343 -1.07342 D14 -0.15889 0.00138 0.00000 0.11324 0.11320 -0.04569 D15 -2.77455 0.00027 0.00000 0.03354 0.03306 -2.74149 D16 1.72765 0.00333 0.00000 0.13782 0.13725 1.86489 D17 0.96277 -0.00198 0.00000 -0.02903 -0.02878 0.93399 D18 -1.20666 -0.00125 0.00000 -0.00803 -0.00718 -1.21384 D19 3.07714 -0.00088 0.00000 -0.01294 -0.01318 3.06396 D20 3.10149 -0.00063 0.00000 -0.01322 -0.01336 3.08813 D21 0.93206 0.00010 0.00000 0.00778 0.00825 0.94031 D22 -1.06733 0.00047 0.00000 0.00287 0.00224 -1.06508 D23 -1.16612 -0.00093 0.00000 -0.01853 -0.01951 -1.18563 D24 2.94764 -0.00020 0.00000 0.00247 0.00209 2.94973 D25 0.94825 0.00017 0.00000 -0.00244 -0.00391 0.94434 D26 -2.98870 -0.00062 0.00000 -0.02234 -0.02223 -3.01093 D27 1.26904 -0.00039 0.00000 -0.01460 -0.01465 1.25439 D28 -0.86702 -0.00043 0.00000 -0.01319 -0.01284 -0.87985 D29 -0.85411 -0.00081 0.00000 -0.03175 -0.03148 -0.88559 D30 -2.87955 -0.00058 0.00000 -0.02401 -0.02391 -2.90346 D31 1.26758 -0.00062 0.00000 -0.02260 -0.02210 1.24548 D32 1.14093 -0.00020 0.00000 -0.02198 -0.02191 1.11902 D33 -0.88451 0.00003 0.00000 -0.01424 -0.01433 -0.89884 D34 -3.02057 -0.00002 0.00000 -0.01283 -0.01252 -3.03309 D35 -0.02991 -0.00155 0.00000 0.00353 0.00360 -0.02631 D36 1.89170 -0.00258 0.00000 -0.07947 -0.07991 1.81179 D37 -1.84236 -0.00146 0.00000 0.02413 0.02425 -1.81811 D38 1.70037 0.00102 0.00000 0.04175 0.04175 1.74212 D39 -2.66121 -0.00001 0.00000 -0.04125 -0.04175 -2.70297 D40 -0.11208 0.00111 0.00000 0.06235 0.06240 -0.04968 D41 -1.78518 -0.00105 0.00000 -0.01100 -0.01065 -1.79583 D42 0.13642 -0.00207 0.00000 -0.09401 -0.09415 0.04227 D43 2.68555 -0.00096 0.00000 0.00960 0.01000 2.69556 Item Value Threshold Converged? Maximum Force 0.016574 0.000450 NO RMS Force 0.003048 0.000300 NO Maximum Displacement 0.199284 0.001800 NO RMS Displacement 0.048490 0.001200 NO Predicted change in Energy=-2.374966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694138 -1.290204 -0.187617 2 1 0 0.936095 -2.104310 -0.889753 3 6 0 1.428673 -0.103293 -0.268107 4 1 0 2.186656 -0.009690 -1.061817 5 6 0 1.060140 1.012362 0.461651 6 6 0 -0.429242 -1.386636 0.608020 7 1 0 -0.512154 -0.845690 1.562073 8 1 0 -1.105707 -2.245620 0.503152 9 1 0 1.555052 1.976532 0.276317 10 1 0 0.617474 0.911266 1.464957 11 6 0 -1.594656 0.193328 -0.268452 12 1 0 -2.335374 0.074191 0.534858 13 1 0 -1.752176 -0.434292 -1.156379 14 6 0 -0.837310 1.347151 -0.352030 15 1 0 -0.423003 1.659647 -1.322152 16 1 0 -1.012029 2.167125 0.362117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101956 0.000000 3 C 1.398134 2.152474 0.000000 4 H 2.152104 2.445596 1.101487 0.000000 5 C 2.420189 3.399312 1.383130 2.152808 0.000000 6 C 1.379971 2.150006 2.422069 3.395182 2.827521 7 H 2.171209 3.113359 2.769029 3.855810 2.671216 8 H 2.151609 2.475704 3.406976 4.276466 3.912424 9 H 3.409980 4.289066 2.153611 2.476813 1.099504 10 H 2.753788 3.839255 2.165845 3.113692 1.101270 11 C 2.728732 3.474170 3.037845 3.868974 2.872597 12 H 3.400218 4.180657 3.852830 4.796369 3.523498 13 H 2.766864 3.175981 3.319095 3.962780 3.552458 14 C 3.054178 3.917486 2.691748 3.389570 2.091525 15 H 3.352133 4.025108 2.765443 3.108823 2.408454 16 H 3.894398 4.858757 3.392493 4.122826 2.374294 6 7 8 9 10 6 C 0.000000 7 H 1.099870 0.000000 8 H 1.098387 1.852949 0.000000 9 H 3.918972 3.727122 4.995763 0.000000 10 H 2.666517 2.091025 3.722949 1.851137 0.000000 11 C 2.150042 2.366895 2.604402 3.660225 2.900632 12 H 2.402646 2.285931 2.625759 4.338335 3.207038 13 H 2.402128 3.016104 2.540251 4.336178 3.781161 14 C 2.926056 2.928833 3.702887 2.552319 2.368087 15 H 3.606306 3.821442 4.364508 2.562854 3.067678 16 H 3.609615 3.281283 4.415991 2.575576 2.334249 11 12 13 14 15 11 C 0.000000 12 H 1.099165 0.000000 13 H 1.098696 1.859827 0.000000 14 C 1.382702 2.156662 2.158123 0.000000 15 H 2.152474 3.101503 2.485712 1.100201 0.000000 16 H 2.152428 2.482227 3.101776 1.101313 1.855060 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 1.366251 -0.468102 -0.288517 2 1 0 2.056220 -0.868313 -1.048832 3 6 0 1.103912 0.905198 -0.286658 4 1 0 1.557973 1.525844 -1.075265 5 6 0 0.118939 1.440289 0.523623 6 6 0 0.644838 -1.337822 0.503614 7 1 0 0.269348 -1.043631 1.494660 8 1 0 0.719345 -2.421441 0.340293 9 1 0 -0.175488 2.493089 0.406002 10 1 0 -0.086639 1.016723 1.519176 11 6 0 -1.324624 -0.919472 -0.250628 12 1 0 -1.748253 -1.547711 0.545624 13 1 0 -1.064513 -1.443172 -1.180796 14 6 0 -1.548020 0.445059 -0.254352 15 1 0 -1.504021 1.003289 -1.201392 16 1 0 -2.191746 0.894420 0.518035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3806694 3.8543104 2.4557486 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 142.2106233946 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=883512. SCF Done: E(RAM1) = 0.111873825145 A.U. after 14 cycles Convg = 0.5959D-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 0.000471596 -0.000547684 0.000419952 2 1 -0.000574177 0.000351755 -0.000680936 3 6 -0.001348354 0.000688786 -0.000096605 4 1 0.001008487 -0.000393346 0.000807497 5 6 0.002201175 -0.000316256 0.000043092 6 6 -0.000438871 0.000719601 -0.000658008 7 1 0.000505996 -0.000164506 0.000258143 8 1 0.000247632 -0.000417131 0.000470036 9 1 -0.000505335 0.000032606 -0.000451513 10 1 -0.000227081 0.000160049 -0.000026750 11 6 0.001545462 -0.000809141 0.000441008 12 1 -0.000543472 0.000250783 -0.000204058 13 1 -0.000476572 0.000456150 -0.000374712 14 6 -0.003129463 0.000705563 -0.000435893 15 1 0.000964570 -0.000493617 0.000247029 16 1 0.000298407 -0.000223611 0.000241717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003129463 RMS 0.000781333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000860504 RMS 0.000280002 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 23 24 25 26 28 29 30 31 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08382 0.00163 0.01071 0.01260 0.01734 Eigenvalues --- 0.02080 0.02193 0.03243 0.03975 0.04299 Eigenvalues --- 0.04523 0.04780 0.05944 0.06483 0.07208 Eigenvalues --- 0.07973 0.08206 0.08384 0.08649 0.09024 Eigenvalues --- 0.09674 0.11053 0.15068 0.15816 0.16190 Eigenvalues --- 0.20118 0.20865 0.22303 0.31151 0.31247 Eigenvalues --- 0.31406 0.31764 0.33445 0.33830 0.33899 Eigenvalues --- 0.34084 0.34164 0.34221 0.47419 0.49232 Eigenvalues --- 0.57423 0.64593 Eigenvectors required to have negative eigenvalues: R8 R11 D5 D8 D43 1 0.58371 0.45211 0.26076 0.24939 0.23141 R14 D39 D41 D12 A20 1 -0.17431 -0.14566 0.14445 -0.13298 -0.13281 RFO step: Lambda0=4.448587705D-06 Lambda=-4.53722184D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01973628 RMS(Int)= 0.00028063 Iteration 2 RMS(Cart)= 0.00027371 RMS(Int)= 0.00015628 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08239 0.00005 0.00000 -0.00023 -0.00023 2.08216 R2 2.64209 0.00007 0.00000 -0.00089 -0.00077 2.64132 R3 2.60777 -0.00007 0.00000 0.00314 0.00319 2.61096 R4 2.08151 0.00008 0.00000 0.00098 0.00098 2.08249 R5 2.61374 -0.00050 0.00000 -0.00293 -0.00287 2.61087 R6 2.07776 -0.00012 0.00000 -0.00159 -0.00159 2.07617 R7 2.08110 0.00005 0.00000 -0.00077 -0.00077 2.08033 R8 3.95241 0.00086 0.00000 0.06096 0.06092 4.01333 R9 2.07845 0.00010 0.00000 0.00173 0.00173 2.08019 R10 2.07565 0.00013 0.00000 0.00119 0.00119 2.07684 R11 4.06299 0.00026 0.00000 -0.06525 -0.06529 3.99770 R12 2.07712 0.00019 0.00000 0.00269 0.00269 2.07981 R13 2.07623 0.00011 0.00000 0.00212 0.00212 2.07835 R14 2.61293 -0.00037 0.00000 0.00045 0.00033 2.61326 R15 2.07908 0.00001 0.00000 -0.00099 -0.00099 2.07809 R16 2.08118 -0.00006 0.00000 -0.00214 -0.00214 2.07903 A1 2.06591 0.00001 0.00000 0.00067 0.00062 2.06653 A2 2.08804 0.00000 0.00000 0.00008 0.00003 2.08807 A3 2.11788 -0.00003 0.00000 -0.00255 -0.00251 2.11537 A4 2.06593 -0.00009 0.00000 0.00007 -0.00004 2.06589 A5 2.11110 0.00019 0.00000 0.00394 0.00393 2.11503 A6 2.08863 -0.00005 0.00000 -0.00001 -0.00012 2.08851 A7 2.09262 0.00008 0.00000 0.00396 0.00387 2.09649 A8 2.11033 0.00009 0.00000 0.00456 0.00424 2.11457 A9 1.73714 -0.00005 0.00000 -0.00653 -0.00650 1.73064 A10 1.99874 0.00005 0.00000 0.00573 0.00551 2.00424 A11 1.77462 -0.00005 0.00000 -0.00300 -0.00301 1.77161 A12 1.57526 -0.00042 0.00000 -0.02423 -0.02419 1.55107 A13 2.12600 -0.00024 0.00000 -0.01153 -0.01210 2.11390 A14 2.09550 -0.00001 0.00000 -0.00156 -0.00173 2.09377 A15 1.72629 0.00006 0.00000 0.01105 0.01115 1.73744 A16 2.00536 0.00000 0.00000 -0.00223 -0.00255 2.00282 A17 1.52210 0.00046 0.00000 0.03181 0.03195 1.55406 A18 1.77413 0.00015 0.00000 -0.00027 -0.00027 1.77386 A19 1.55850 0.00040 0.00000 0.01970 0.01984 1.57834 A20 1.55818 0.00032 0.00000 0.02768 0.02786 1.58604 A21 1.91873 -0.00015 0.00000 -0.00014 -0.00034 1.91840 A22 2.01762 0.00001 0.00000 -0.00547 -0.00616 2.01147 A23 2.09871 -0.00009 0.00000 -0.00463 -0.00484 2.09387 A24 2.10176 -0.00014 0.00000 -0.00778 -0.00811 2.09365 A25 1.91752 0.00018 0.00000 0.00203 0.00181 1.91933 A26 1.61769 -0.00058 0.00000 -0.03166 -0.03154 1.58615 A27 1.58163 -0.00023 0.00000 -0.01153 -0.01138 1.57024 A28 2.09045 0.00007 0.00000 0.00473 0.00445 2.09489 A29 2.08887 0.00012 0.00000 0.00762 0.00751 2.09638 A30 2.00430 0.00009 0.00000 0.00673 0.00622 2.01052 D1 0.05153 -0.00061 0.00000 -0.04476 -0.04476 0.00676 D2 2.99242 -0.00036 0.00000 -0.02215 -0.02212 2.97030 D3 -2.92808 -0.00048 0.00000 -0.03208 -0.03212 -2.96021 D4 0.01281 -0.00023 0.00000 -0.00947 -0.00948 0.00333 D5 2.71343 -0.00017 0.00000 -0.00559 -0.00547 2.70796 D6 -0.05586 0.00058 0.00000 0.04359 0.04354 -0.01232 D7 -1.95969 0.00037 0.00000 0.03712 0.03706 -1.92263 D8 -0.59216 -0.00031 0.00000 -0.01837 -0.01821 -0.61037 D9 2.92173 0.00045 0.00000 0.03081 0.03079 2.95253 D10 1.01790 0.00023 0.00000 0.02434 0.02432 1.04222 D11 -2.98401 0.00043 0.00000 0.03664 0.03664 -2.94737 D12 0.60338 -0.00015 0.00000 -0.00165 -0.00173 0.60165 D13 -1.07342 0.00036 0.00000 0.03014 0.03009 -1.04333 D14 -0.04569 0.00068 0.00000 0.05956 0.05959 0.01390 D15 -2.74149 0.00010 0.00000 0.02126 0.02122 -2.72027 D16 1.86489 0.00061 0.00000 0.05305 0.05304 1.91793 D17 0.93399 -0.00015 0.00000 -0.02477 -0.02474 0.90925 D18 -1.21384 -0.00002 0.00000 -0.01596 -0.01588 -1.22972 D19 3.06396 -0.00008 0.00000 -0.02098 -0.02105 3.04291 D20 3.08813 -0.00010 0.00000 -0.02387 -0.02389 3.06424 D21 0.94031 0.00003 0.00000 -0.01506 -0.01503 0.92528 D22 -1.06508 -0.00002 0.00000 -0.02008 -0.02020 -1.08529 D23 -1.18563 -0.00015 0.00000 -0.02388 -0.02391 -1.20954 D24 2.94973 -0.00002 0.00000 -0.01507 -0.01505 2.93469 D25 0.94434 -0.00007 0.00000 -0.02009 -0.02022 0.92412 D26 -3.01093 0.00000 0.00000 -0.02292 -0.02289 -3.03381 D27 1.25439 0.00000 0.00000 -0.01650 -0.01668 1.23771 D28 -0.87985 0.00005 0.00000 -0.01969 -0.01976 -0.89961 D29 -0.88559 -0.00016 0.00000 -0.02925 -0.02904 -0.91463 D30 -2.90346 -0.00016 0.00000 -0.02284 -0.02283 -2.92629 D31 1.24548 -0.00012 0.00000 -0.02602 -0.02591 1.21957 D32 1.11902 -0.00006 0.00000 -0.02503 -0.02489 1.09414 D33 -0.89884 -0.00006 0.00000 -0.01862 -0.01868 -0.91752 D34 -3.03309 -0.00002 0.00000 -0.02180 -0.02176 -3.05485 D35 -0.02631 0.00002 0.00000 0.02074 0.02075 -0.00556 D36 1.81179 -0.00054 0.00000 -0.01551 -0.01560 1.79619 D37 -1.81811 0.00013 0.00000 0.03006 0.03011 -1.78800 D38 1.74212 0.00038 0.00000 0.04313 0.04308 1.78519 D39 -2.70297 -0.00018 0.00000 0.00688 0.00672 -2.69625 D40 -0.04968 0.00049 0.00000 0.05245 0.05243 0.00275 D41 -1.79583 -0.00021 0.00000 -0.01020 -0.01007 -1.80590 D42 0.04227 -0.00078 0.00000 -0.04645 -0.04643 -0.00416 D43 2.69556 -0.00011 0.00000 -0.00088 -0.00072 2.69484 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.063719 0.001800 NO RMS Displacement 0.019731 0.001200 NO Predicted change in Energy=-2.343446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688716 -1.281766 -0.192693 2 1 0 0.912185 -2.089962 -0.907475 3 6 0 1.438783 -0.104524 -0.264390 4 1 0 2.220375 -0.027944 -1.037481 5 6 0 1.082340 1.016073 0.460911 6 6 0 -0.437808 -1.365387 0.602882 7 1 0 -0.494191 -0.836440 1.566609 8 1 0 -1.111073 -2.229271 0.512032 9 1 0 1.566861 1.981080 0.258279 10 1 0 0.628492 0.927317 1.459934 11 6 0 -1.598281 0.173479 -0.269181 12 1 0 -2.359238 0.056756 0.517337 13 1 0 -1.758498 -0.435342 -1.170991 14 6 0 -0.856068 1.337836 -0.344945 15 1 0 -0.422979 1.652863 -1.305405 16 1 0 -1.023040 2.147102 0.381415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101832 0.000000 3 C 1.397726 2.152401 0.000000 4 H 2.152141 2.445440 1.102007 0.000000 5 C 2.421198 3.398366 1.381611 2.151806 0.000000 6 C 1.381661 2.151434 2.421473 3.397864 2.828845 7 H 2.166270 3.109711 2.761276 3.847572 2.672045 8 H 2.152590 2.475476 3.408686 4.283149 3.917389 9 H 3.408911 4.284970 2.153910 2.478357 1.098662 10 H 2.759501 3.845657 2.166692 3.111863 1.100865 11 C 2.711815 3.439917 3.049765 3.900383 2.903228 12 H 3.403793 4.164217 3.880988 4.837095 3.573225 13 H 2.768096 3.152738 3.339756 4.001903 3.583305 14 C 3.044971 3.897814 2.711683 3.436489 2.123761 15 H 3.329570 3.993714 2.763743 3.143917 2.406524 16 H 3.875157 4.833120 3.398154 4.154976 2.391270 6 7 8 9 10 6 C 0.000000 7 H 1.100788 0.000000 8 H 1.099015 1.852742 0.000000 9 H 3.916158 3.728013 4.996276 0.000000 10 H 2.669836 2.093474 3.726748 1.853355 0.000000 11 C 2.115491 2.368349 2.573105 3.682901 2.918326 12 H 2.392008 2.318873 2.604585 4.379999 3.251600 13 H 2.399132 3.042007 2.543601 4.352002 3.804777 14 C 2.894950 2.917614 3.677456 2.578416 2.372769 15 H 3.570940 3.801337 4.341372 2.551921 3.046163 16 H 3.567790 3.253596 4.379206 2.598137 2.319189 11 12 13 14 15 11 C 0.000000 12 H 1.100586 0.000000 13 H 1.099815 1.858359 0.000000 14 C 1.382877 2.155045 2.154273 0.000000 15 H 2.154918 3.101458 2.482393 1.099677 0.000000 16 H 2.156238 2.484642 3.101593 1.100178 1.857339 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 1.237357 -0.728092 -0.286560 2 1 0 1.815076 -1.267007 -1.054573 3 6 0 1.272183 0.669201 -0.286983 4 1 0 1.871095 1.177786 -1.059682 5 6 0 0.420408 1.406239 0.513081 6 6 0 0.347411 -1.421662 0.510901 7 1 0 0.066504 -1.048429 1.507657 8 1 0 0.210745 -2.502882 0.369055 9 1 0 0.331428 2.491936 0.370242 10 1 0 0.117789 1.044417 1.507772 11 6 0 -1.473297 -0.658188 -0.248988 12 1 0 -2.033352 -1.191173 0.534310 13 1 0 -1.334425 -1.214607 -1.187448 14 6 0 -1.438744 0.724246 -0.254251 15 1 0 -1.268624 1.266902 -1.195460 16 1 0 -1.968131 1.292595 0.524928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763824 3.8571439 2.4533828 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 142.1919843159 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=883512. SCF Done: E(RAM1) = 0.111661230849 A.U. after 15 cycles Convg = 0.2785D-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 0.000593844 0.000075005 -0.000297581 2 1 -0.000071021 0.000100626 -0.000147763 3 6 -0.000063070 -0.000117189 -0.000187137 4 1 -0.000010721 -0.000024341 0.000129232 5 6 -0.000478687 -0.000158649 -0.000118489 6 6 -0.000099942 -0.000261260 0.000515315 7 1 -0.000238653 0.000121798 0.000017389 8 1 -0.000034135 0.000071411 0.000008830 9 1 0.000150492 -0.000034952 0.000046392 10 1 0.000004975 0.000191900 -0.000091004 11 6 -0.000104082 0.000127813 -0.000049033 12 1 0.000252450 -0.000053907 -0.000076587 13 1 -0.000007302 0.000013947 0.000042220 14 6 0.000139150 0.000195575 0.000078015 15 1 0.000069270 -0.000119359 0.000058851 16 1 -0.000102567 -0.000128418 0.000071350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593844 RMS 0.000179009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000549451 RMS 0.000096383 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07779 0.00186 0.01166 0.01240 0.01461 Eigenvalues --- 0.02017 0.02194 0.03101 0.03952 0.04260 Eigenvalues --- 0.04539 0.04706 0.05871 0.06375 0.07162 Eigenvalues --- 0.07868 0.08145 0.08380 0.08602 0.09041 Eigenvalues --- 0.09703 0.11052 0.14448 0.15834 0.16002 Eigenvalues --- 0.19830 0.20739 0.21198 0.31157 0.31247 Eigenvalues --- 0.31376 0.31605 0.33446 0.33827 0.33899 Eigenvalues --- 0.34084 0.34163 0.34213 0.47422 0.49360 Eigenvalues --- 0.57540 0.64950 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D8 D5 1 0.61823 0.46572 0.25372 0.19717 0.17743 R14 D41 A20 D12 A17 1 -0.17107 0.13930 -0.13764 -0.13202 -0.12597 RFO step: Lambda0=1.880710823D-07 Lambda=-1.32763538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00344447 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00001 0.00000 -0.00003 -0.00003 2.08213 R2 2.64132 -0.00023 0.00000 -0.00025 -0.00025 2.64107 R3 2.61096 0.00055 0.00000 0.00036 0.00036 2.61132 R4 2.08249 -0.00010 0.00000 -0.00028 -0.00028 2.08221 R5 2.61087 0.00004 0.00000 0.00063 0.00063 2.61150 R6 2.07617 0.00003 0.00000 0.00039 0.00039 2.07656 R7 2.08033 -0.00010 0.00000 -0.00014 -0.00014 2.08019 R8 4.01333 -0.00025 0.00000 -0.00771 -0.00771 4.00561 R9 2.08019 0.00009 0.00000 0.00000 0.00000 2.08019 R10 2.07684 -0.00004 0.00000 -0.00036 -0.00036 2.07648 R11 3.99770 0.00002 0.00000 0.00662 0.00662 4.00432 R12 2.07981 -0.00022 0.00000 -0.00085 -0.00085 2.07895 R13 2.07835 -0.00004 0.00000 -0.00032 -0.00032 2.07803 R14 2.61326 -0.00009 0.00000 0.00008 0.00008 2.61333 R15 2.07809 -0.00006 0.00000 0.00000 0.00000 2.07808 R16 2.07903 -0.00003 0.00000 0.00011 0.00011 2.07914 A1 2.06653 -0.00002 0.00000 -0.00022 -0.00022 2.06631 A2 2.08807 0.00009 0.00000 0.00030 0.00030 2.08837 A3 2.11537 -0.00008 0.00000 -0.00041 -0.00041 2.11496 A4 2.06589 0.00002 0.00000 0.00025 0.00025 2.06614 A5 2.11503 0.00001 0.00000 0.00020 0.00020 2.11523 A6 2.08851 -0.00002 0.00000 -0.00026 -0.00026 2.08825 A7 2.09649 -0.00009 0.00000 -0.00200 -0.00201 2.09448 A8 2.11457 0.00010 0.00000 0.00161 0.00160 2.11617 A9 1.73064 0.00010 0.00000 0.00272 0.00272 1.73335 A10 2.00424 -0.00004 0.00000 -0.00166 -0.00166 2.00258 A11 1.77161 0.00006 0.00000 0.00277 0.00278 1.77438 A12 1.55107 -0.00008 0.00000 -0.00016 -0.00016 1.55091 A13 2.11390 0.00012 0.00000 0.00225 0.00223 2.11613 A14 2.09377 0.00002 0.00000 0.00071 0.00070 2.09447 A15 1.73744 -0.00010 0.00000 -0.00372 -0.00372 1.73372 A16 2.00282 -0.00006 0.00000 0.00006 0.00005 2.00287 A17 1.55406 -0.00009 0.00000 -0.00308 -0.00308 1.55098 A18 1.77386 0.00000 0.00000 -0.00052 -0.00052 1.77334 A19 1.57834 -0.00012 0.00000 -0.00454 -0.00454 1.57380 A20 1.58604 -0.00001 0.00000 -0.00049 -0.00049 1.58556 A21 1.91840 0.00007 0.00000 -0.00025 -0.00026 1.91814 A22 2.01147 0.00000 0.00000 0.00074 0.00073 2.01220 A23 2.09387 0.00002 0.00000 0.00059 0.00059 2.09445 A24 2.09365 0.00000 0.00000 0.00094 0.00094 2.09459 A25 1.91933 -0.00004 0.00000 0.00031 0.00030 1.91963 A26 1.58615 -0.00004 0.00000 -0.00084 -0.00084 1.58531 A27 1.57024 0.00008 0.00000 0.00353 0.00354 1.57378 A28 2.09489 0.00000 0.00000 -0.00032 -0.00032 2.09458 A29 2.09638 -0.00007 0.00000 -0.00197 -0.00197 2.09441 A30 2.01052 0.00008 0.00000 0.00114 0.00114 2.01166 D1 0.00676 -0.00012 0.00000 -0.00638 -0.00638 0.00038 D2 2.97030 -0.00008 0.00000 -0.00519 -0.00519 2.96511 D3 -2.96021 -0.00009 0.00000 -0.00426 -0.00426 -2.96447 D4 0.00333 -0.00005 0.00000 -0.00308 -0.00307 0.00026 D5 2.70796 0.00017 0.00000 0.00922 0.00922 2.71719 D6 -0.01232 -0.00004 0.00000 0.00088 0.00088 -0.01144 D7 -1.92263 0.00002 0.00000 0.00374 0.00374 -1.91889 D8 -0.61037 0.00013 0.00000 0.00702 0.00703 -0.60335 D9 2.95253 -0.00008 0.00000 -0.00131 -0.00132 2.95121 D10 1.04222 -0.00002 0.00000 0.00155 0.00154 1.04376 D11 -2.94737 -0.00013 0.00000 -0.00379 -0.00379 -2.95115 D12 0.60165 -0.00004 0.00000 0.00248 0.00249 0.60414 D13 -1.04333 -0.00003 0.00000 0.00065 0.00066 -1.04267 D14 0.01390 -0.00008 0.00000 -0.00254 -0.00253 0.01137 D15 -2.72027 0.00001 0.00000 0.00374 0.00374 -2.71653 D16 1.91793 0.00002 0.00000 0.00191 0.00191 1.91984 D17 0.90925 0.00003 0.00000 -0.00585 -0.00586 0.90339 D18 -1.22972 0.00006 0.00000 -0.00521 -0.00521 -1.23493 D19 3.04291 -0.00002 0.00000 -0.00641 -0.00641 3.03650 D20 3.06424 -0.00002 0.00000 -0.00613 -0.00613 3.05811 D21 0.92528 0.00002 0.00000 -0.00549 -0.00549 0.91979 D22 -1.08529 -0.00007 0.00000 -0.00669 -0.00668 -1.09197 D23 -1.20954 -0.00007 0.00000 -0.00766 -0.00766 -1.21720 D24 2.93469 -0.00004 0.00000 -0.00702 -0.00702 2.92767 D25 0.92412 -0.00012 0.00000 -0.00821 -0.00821 0.91591 D26 -3.03381 -0.00003 0.00000 -0.00530 -0.00530 -3.03911 D27 1.23771 -0.00003 0.00000 -0.00593 -0.00594 1.23177 D28 -0.89961 -0.00004 0.00000 -0.00668 -0.00668 -0.90630 D29 -0.91463 0.00007 0.00000 -0.00389 -0.00389 -0.91852 D30 -2.92629 0.00007 0.00000 -0.00453 -0.00453 -2.93082 D31 1.21957 0.00005 0.00000 -0.00528 -0.00527 1.21430 D32 1.09414 -0.00001 0.00000 -0.00455 -0.00455 1.08959 D33 -0.91752 -0.00001 0.00000 -0.00519 -0.00519 -0.92271 D34 -3.05485 -0.00003 0.00000 -0.00593 -0.00593 -3.06078 D35 -0.00556 0.00008 0.00000 0.00710 0.00710 0.00154 D36 1.79619 -0.00001 0.00000 0.00608 0.00608 1.80227 D37 -1.78800 0.00004 0.00000 0.00343 0.00343 -1.78457 D38 1.78519 -0.00002 0.00000 0.00151 0.00151 1.78670 D39 -2.69625 -0.00010 0.00000 0.00049 0.00049 -2.69576 D40 0.00275 -0.00005 0.00000 -0.00216 -0.00216 0.00059 D41 -1.80590 0.00004 0.00000 0.00741 0.00741 -1.79849 D42 -0.00416 -0.00005 0.00000 0.00639 0.00639 0.00224 D43 2.69484 0.00001 0.00000 0.00374 0.00374 2.69858 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.012237 0.001800 NO RMS Displacement 0.003445 0.001200 NO Predicted change in Energy=-6.556077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688065 -1.283067 -0.192323 2 1 0 0.909031 -2.090049 -0.909230 3 6 0 1.437440 -0.105626 -0.265399 4 1 0 2.219962 -0.029889 -1.037419 5 6 0 1.080283 1.016184 0.458308 6 6 0 -0.436698 -1.366814 0.606059 7 1 0 -0.495640 -0.833521 1.567235 8 1 0 -1.111112 -2.229691 0.516487 9 1 0 1.568329 1.979546 0.255189 10 1 0 0.628279 0.930557 1.458360 11 6 0 -1.596802 0.173850 -0.271805 12 1 0 -2.357787 0.052783 0.513396 13 1 0 -1.752023 -0.434945 -1.174301 14 6 0 -0.855510 1.339155 -0.342589 15 1 0 -0.422848 1.658375 -1.301853 16 1 0 -1.026391 2.145020 0.386723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101818 0.000000 3 C 1.397595 2.152132 0.000000 4 H 2.152058 2.445247 1.101859 0.000000 5 C 2.421509 3.398260 1.381944 2.151821 0.000000 6 C 1.381853 2.151780 2.421245 3.397975 2.828734 7 H 2.167785 3.112048 2.761372 3.847667 2.671078 8 H 2.153032 2.476519 3.408536 4.283668 3.916797 9 H 3.408780 4.283941 2.153157 2.476548 1.098870 10 H 2.761966 3.848164 2.167893 3.112045 1.100792 11 C 2.711004 3.436677 3.047093 3.898123 2.899892 12 H 3.399963 4.157847 3.877545 4.834009 3.570924 13 H 2.763624 3.144970 3.332750 3.994930 3.576750 14 C 3.046514 3.897964 2.711267 3.437382 2.119680 15 H 3.334256 3.997341 2.765250 3.147158 2.402079 16 H 3.876394 4.833339 3.400166 4.158992 2.391124 6 7 8 9 10 6 C 0.000000 7 H 1.100788 0.000000 8 H 1.098825 1.852612 0.000000 9 H 3.916806 3.727571 4.996535 0.000000 10 H 2.671798 2.094522 3.728241 1.852482 0.000000 11 C 2.118993 2.368422 2.575716 3.681890 2.918401 12 H 2.390486 2.315967 2.600750 4.381035 3.252696 13 H 2.401695 3.041937 2.547674 4.347177 3.802807 14 C 2.897861 2.915039 3.679675 2.577292 2.368966 15 H 3.576603 3.800857 4.347082 2.548003 3.041934 16 H 3.567747 3.247616 4.377455 2.603316 2.315439 11 12 13 14 15 11 C 0.000000 12 H 1.100134 0.000000 13 H 1.099648 1.858266 0.000000 14 C 1.382917 2.155063 2.154741 0.000000 15 H 2.154758 3.101135 2.482934 1.099675 0.000000 16 H 2.155119 2.483166 3.101541 1.100234 1.858057 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 1.251701 -0.704509 -0.286425 2 1 0 1.837343 -1.231446 -1.056726 3 6 0 1.258195 0.693070 -0.286990 4 1 0 1.848484 1.213776 -1.058039 5 6 0 0.390465 1.413187 0.511913 6 6 0 0.377030 -1.415515 0.512912 7 1 0 0.083909 -1.046322 1.507654 8 1 0 0.260324 -2.498926 0.371437 9 1 0 0.283957 2.497552 0.369358 10 1 0 0.094665 1.048172 1.507407 11 6 0 -1.459025 -0.685446 -0.252615 12 1 0 -2.006479 -1.233677 0.528430 13 1 0 -1.304704 -1.235484 -1.192226 14 6 0 -1.452838 0.697456 -0.251636 15 1 0 -1.295691 1.247434 -1.190846 16 1 0 -1.994974 1.249462 0.530600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758178 3.8586284 2.4541875 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 142.1992055185 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=883512. SCF Done: E(RAM1) = 0.111654905871 A.U. after 12 cycles Convg = 0.8038D-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 0.000043007 0.000098290 0.000058019 2 1 -0.000007164 -0.000004362 -0.000004507 3 6 -0.000058439 0.000047561 0.000069408 4 1 -0.000009466 0.000012897 0.000011411 5 6 0.000031855 -0.000193143 -0.000049643 6 6 0.000051913 0.000004718 -0.000008577 7 1 0.000007834 -0.000031953 0.000001925 8 1 -0.000004775 -0.000048702 0.000019231 9 1 -0.000008778 -0.000001745 -0.000016791 10 1 -0.000001482 -0.000002853 -0.000028951 11 6 0.000135917 0.000069784 -0.000030595 12 1 -0.000037286 0.000003632 0.000029628 13 1 -0.000042363 0.000037138 -0.000010330 14 6 -0.000102321 0.000066612 -0.000066006 15 1 0.000012259 -0.000031955 0.000020470 16 1 -0.000010712 -0.000025920 0.000005310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193143 RMS 0.000051233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171697 RMS 0.000030597 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 28 29 30 31 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08222 0.00191 0.01172 0.01237 0.01463 Eigenvalues --- 0.02012 0.02195 0.03077 0.03958 0.04252 Eigenvalues --- 0.04530 0.04686 0.05857 0.06357 0.07137 Eigenvalues --- 0.07827 0.08155 0.08369 0.08594 0.09029 Eigenvalues --- 0.09696 0.11046 0.14156 0.15835 0.15963 Eigenvalues --- 0.19715 0.20688 0.21097 0.31160 0.31247 Eigenvalues --- 0.31367 0.31577 0.33447 0.33827 0.33897 Eigenvalues --- 0.34084 0.34162 0.34213 0.47449 0.49586 Eigenvalues --- 0.57635 0.65236 Eigenvectors required to have negative eigenvalues: R8 R11 D43 D8 D5 1 0.60681 0.48716 0.24786 0.19940 0.18125 R14 D41 A20 D12 A17 1 -0.17049 0.13901 -0.13664 -0.13026 -0.12667 RFO step: Lambda0=4.108332487D-08 Lambda=-3.31055293D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037439 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08213 0.00000 0.00000 0.00002 0.00002 2.08216 R2 2.64107 -0.00010 0.00000 -0.00019 -0.00019 2.64088 R3 2.61132 -0.00004 0.00000 -0.00004 -0.00004 2.61128 R4 2.08221 -0.00001 0.00000 -0.00001 -0.00001 2.08220 R5 2.61150 -0.00017 0.00000 -0.00023 -0.00023 2.61126 R6 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R7 2.08019 -0.00003 0.00000 -0.00005 -0.00005 2.08015 R8 4.00561 0.00002 0.00000 -0.00042 -0.00042 4.00520 R9 2.08019 -0.00001 0.00000 -0.00005 -0.00005 2.08013 R10 2.07648 0.00004 0.00000 0.00010 0.00010 2.07658 R11 4.00432 0.00009 0.00000 0.00021 0.00021 4.00453 R12 2.07895 0.00005 0.00000 0.00013 0.00013 2.07908 R13 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R14 2.61333 -0.00008 0.00000 -0.00007 -0.00007 2.61326 R15 2.07808 -0.00002 0.00000 -0.00005 -0.00005 2.07804 R16 2.07914 -0.00001 0.00000 -0.00002 -0.00002 2.07912 A1 2.06631 0.00000 0.00000 0.00003 0.00003 2.06634 A2 2.08837 -0.00001 0.00000 -0.00010 -0.00010 2.08828 A3 2.11496 0.00001 0.00000 0.00006 0.00006 2.11502 A4 2.06614 0.00002 0.00000 0.00013 0.00013 2.06627 A5 2.11523 -0.00001 0.00000 -0.00008 -0.00008 2.11515 A6 2.08825 -0.00001 0.00000 -0.00004 -0.00004 2.08821 A7 2.09448 -0.00001 0.00000 -0.00007 -0.00007 2.09442 A8 2.11617 0.00000 0.00000 -0.00004 -0.00004 2.11613 A9 1.73335 0.00006 0.00000 0.00027 0.00027 1.73362 A10 2.00258 0.00001 0.00000 0.00005 0.00005 2.00263 A11 1.77438 -0.00005 0.00000 -0.00037 -0.00037 1.77402 A12 1.55091 -0.00002 0.00000 0.00024 0.00024 1.55115 A13 2.11613 -0.00001 0.00000 -0.00006 -0.00006 2.11608 A14 2.09447 0.00000 0.00000 -0.00001 -0.00001 2.09446 A15 1.73372 -0.00001 0.00000 0.00009 0.00009 1.73381 A16 2.00287 -0.00001 0.00000 -0.00010 -0.00010 2.00276 A17 1.55098 0.00001 0.00000 0.00004 0.00004 1.55102 A18 1.77334 0.00003 0.00000 0.00030 0.00030 1.77364 A19 1.57380 -0.00001 0.00000 0.00016 0.00016 1.57396 A20 1.58556 0.00003 0.00000 0.00020 0.00020 1.58575 A21 1.91814 0.00001 0.00000 0.00026 0.00026 1.91840 A22 2.01220 0.00000 0.00000 -0.00012 -0.00012 2.01208 A23 2.09445 0.00000 0.00000 -0.00010 -0.00010 2.09435 A24 2.09459 -0.00002 0.00000 -0.00005 -0.00005 2.09453 A25 1.91963 -0.00006 0.00000 -0.00032 -0.00032 1.91931 A26 1.58531 0.00001 0.00000 0.00031 0.00031 1.58562 A27 1.57378 0.00003 0.00000 0.00002 0.00002 1.57380 A28 2.09458 0.00001 0.00000 0.00000 0.00000 2.09458 A29 2.09441 -0.00001 0.00000 -0.00011 -0.00011 2.09429 A30 2.01166 0.00001 0.00000 0.00012 0.00012 2.01178 D1 0.00038 -0.00001 0.00000 -0.00013 -0.00013 0.00026 D2 2.96511 -0.00001 0.00000 -0.00013 -0.00013 2.96498 D3 -2.96447 -0.00001 0.00000 -0.00008 -0.00008 -2.96455 D4 0.00026 -0.00001 0.00000 -0.00008 -0.00008 0.00017 D5 2.71719 -0.00002 0.00000 -0.00041 -0.00041 2.71678 D6 -0.01144 0.00002 0.00000 0.00011 0.00011 -0.01133 D7 -1.91889 -0.00001 0.00000 -0.00031 -0.00031 -1.91920 D8 -0.60335 -0.00002 0.00000 -0.00044 -0.00044 -0.60378 D9 2.95121 0.00002 0.00000 0.00008 0.00008 2.95129 D10 1.04376 -0.00001 0.00000 -0.00035 -0.00035 1.04342 D11 -2.95115 -0.00001 0.00000 0.00014 0.00014 -2.95102 D12 0.60414 0.00000 0.00000 0.00029 0.00029 0.60443 D13 -1.04267 -0.00003 0.00000 -0.00015 -0.00015 -1.04282 D14 0.01137 0.00000 0.00000 0.00015 0.00015 0.01152 D15 -2.71653 0.00000 0.00000 0.00031 0.00031 -2.71622 D16 1.91984 -0.00002 0.00000 -0.00013 -0.00013 1.91971 D17 0.90339 0.00001 0.00000 0.00054 0.00054 0.90394 D18 -1.23493 0.00001 0.00000 0.00048 0.00048 -1.23445 D19 3.03650 0.00000 0.00000 0.00035 0.00035 3.03685 D20 3.05811 0.00000 0.00000 0.00045 0.00045 3.05856 D21 0.91979 0.00000 0.00000 0.00039 0.00039 0.92018 D22 -1.09197 -0.00001 0.00000 0.00026 0.00026 -1.09171 D23 -1.21720 0.00000 0.00000 0.00052 0.00052 -1.21668 D24 2.92767 0.00001 0.00000 0.00046 0.00046 2.92813 D25 0.91591 -0.00001 0.00000 0.00033 0.00033 0.91624 D26 -3.03911 0.00001 0.00000 0.00068 0.00068 -3.03844 D27 1.23177 0.00001 0.00000 0.00079 0.00079 1.23256 D28 -0.90630 0.00001 0.00000 0.00070 0.00070 -0.90560 D29 -0.91852 0.00000 0.00000 0.00063 0.00063 -0.91789 D30 -2.93082 0.00000 0.00000 0.00075 0.00075 -2.93007 D31 1.21430 0.00001 0.00000 0.00065 0.00065 1.21495 D32 1.08959 0.00000 0.00000 0.00056 0.00056 1.09014 D33 -0.92271 0.00000 0.00000 0.00067 0.00067 -0.92204 D34 -3.06078 0.00000 0.00000 0.00058 0.00058 -3.06020 D35 0.00154 0.00002 0.00000 -0.00063 -0.00063 0.00091 D36 1.80227 -0.00001 0.00000 -0.00046 -0.00046 1.80181 D37 -1.78457 0.00002 0.00000 -0.00038 -0.00038 -1.78496 D38 1.78670 0.00002 0.00000 -0.00030 -0.00030 1.78640 D39 -2.69576 -0.00001 0.00000 -0.00013 -0.00013 -2.69589 D40 0.00059 0.00002 0.00000 -0.00006 -0.00006 0.00053 D41 -1.79849 -0.00002 0.00000 -0.00103 -0.00103 -1.79952 D42 0.00224 -0.00004 0.00000 -0.00086 -0.00086 0.00138 D43 2.69858 -0.00001 0.00000 -0.00078 -0.00078 2.69780 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.449860D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3976 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1019 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = -0.0002 ! ! R6 R(5,9) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,10) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1197 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1008 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0988 -DE/DX = 0.0 ! ! R11 R(6,11) 2.119 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.1001 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.391 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.6548 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.1781 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3813 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1937 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.648 -DE/DX = 0.0 ! ! A7 A(3,5,9) 120.005 -DE/DX = 0.0 ! ! A8 A(3,5,10) 121.2478 -DE/DX = 0.0 ! ! A9 A(3,5,14) 99.3138 -DE/DX = 0.0001 ! ! A10 A(9,5,10) 114.7393 -DE/DX = 0.0 ! ! A11 A(9,5,14) 101.6648 -DE/DX = 0.0 ! ! A12 A(10,5,14) 88.8607 -DE/DX = 0.0 ! ! A13 A(1,6,7) 121.2455 -DE/DX = 0.0 ! ! A14 A(1,6,8) 120.0043 -DE/DX = 0.0 ! ! A15 A(1,6,11) 99.3347 -DE/DX = 0.0 ! ! A16 A(7,6,8) 114.7558 -DE/DX = 0.0 ! ! A17 A(7,6,11) 88.8646 -DE/DX = 0.0 ! ! A18 A(8,6,11) 101.6048 -DE/DX = 0.0 ! ! A19 A(6,11,12) 90.172 -DE/DX = 0.0 ! ! A20 A(6,11,13) 90.8457 -DE/DX = 0.0 ! ! A21 A(6,11,14) 109.9012 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2903 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0032 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.011 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.9867 -DE/DX = -0.0001 ! ! A26 A(5,14,15) 90.8315 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.1709 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0104 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0007 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.2596 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.022 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.8882 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -169.8515 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0147 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 155.6834 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -0.6555 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) -109.9441 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -34.5692 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 169.0919 -DE/DX = 0.0 ! ! D10 D(3,1,6,11) 59.8033 -DE/DX = 0.0 ! ! D11 D(1,3,5,9) -169.0886 -DE/DX = 0.0 ! ! D12 D(1,3,5,10) 34.6146 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) -59.7409 -DE/DX = 0.0 ! ! D14 D(4,3,5,9) 0.6512 -DE/DX = 0.0 ! ! D15 D(4,3,5,10) -155.6456 -DE/DX = 0.0 ! ! D16 D(4,3,5,14) 109.9989 -DE/DX = 0.0 ! ! D17 D(3,5,14,11) 51.7606 -DE/DX = 0.0 ! ! D18 D(3,5,14,15) -70.7561 -DE/DX = 0.0 ! ! D19 D(3,5,14,16) 173.9786 -DE/DX = 0.0 ! ! D20 D(9,5,14,11) 175.2169 -DE/DX = 0.0 ! ! D21 D(9,5,14,15) 52.7002 -DE/DX = 0.0 ! ! D22 D(9,5,14,16) -62.5651 -DE/DX = 0.0 ! ! D23 D(10,5,14,11) -69.7403 -DE/DX = 0.0 ! ! D24 D(10,5,14,15) 167.743 -DE/DX = 0.0 ! ! D25 D(10,5,14,16) 52.4777 -DE/DX = 0.0 ! ! D26 D(1,6,11,12) -174.1283 -DE/DX = 0.0 ! ! D27 D(1,6,11,13) 70.5755 -DE/DX = 0.0 ! ! D28 D(1,6,11,14) -51.9269 -DE/DX = 0.0 ! ! D29 D(7,6,11,12) -52.6274 -DE/DX = 0.0 ! ! D30 D(7,6,11,13) -167.9236 -DE/DX = 0.0 ! ! D31 D(7,6,11,14) 69.5741 -DE/DX = 0.0 ! ! D32 D(8,6,11,12) 62.4286 -DE/DX = 0.0 ! ! D33 D(8,6,11,13) -52.8676 -DE/DX = 0.0 ! ! D34 D(8,6,11,14) -175.3699 -DE/DX = 0.0 ! ! D35 D(6,11,14,5) 0.0883 -DE/DX = 0.0 ! ! D36 D(6,11,14,15) 103.2622 -DE/DX = 0.0 ! ! D37 D(6,11,14,16) -102.2485 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 102.3705 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.4556 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0337 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -103.0458 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.1281 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.6174 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688065 -1.283067 -0.192323 2 1 0 0.909031 -2.090049 -0.909230 3 6 0 1.437440 -0.105626 -0.265399 4 1 0 2.219962 -0.029889 -1.037419 5 6 0 1.080283 1.016184 0.458308 6 6 0 -0.436698 -1.366814 0.606059 7 1 0 -0.495640 -0.833521 1.567235 8 1 0 -1.111112 -2.229691 0.516487 9 1 0 1.568329 1.979546 0.255189 10 1 0 0.628279 0.930557 1.458360 11 6 0 -1.596802 0.173850 -0.271805 12 1 0 -2.357787 0.052783 0.513396 13 1 0 -1.752023 -0.434945 -1.174301 14 6 0 -0.855510 1.339155 -0.342589 15 1 0 -0.422848 1.658375 -1.301853 16 1 0 -1.026391 2.145020 0.386723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101818 0.000000 3 C 1.397595 2.152132 0.000000 4 H 2.152058 2.445247 1.101859 0.000000 5 C 2.421509 3.398260 1.381944 2.151821 0.000000 6 C 1.381853 2.151780 2.421245 3.397975 2.828734 7 H 2.167785 3.112048 2.761372 3.847667 2.671078 8 H 2.153032 2.476519 3.408536 4.283668 3.916797 9 H 3.408780 4.283941 2.153157 2.476548 1.098870 10 H 2.761966 3.848164 2.167893 3.112045 1.100792 11 C 2.711004 3.436677 3.047093 3.898123 2.899892 12 H 3.399963 4.157847 3.877545 4.834009 3.570924 13 H 2.763624 3.144970 3.332750 3.994930 3.576750 14 C 3.046514 3.897964 2.711267 3.437382 2.119680 15 H 3.334256 3.997341 2.765250 3.147158 2.402079 16 H 3.876394 4.833339 3.400166 4.158992 2.391124 6 7 8 9 10 6 C 0.000000 7 H 1.100788 0.000000 8 H 1.098825 1.852612 0.000000 9 H 3.916806 3.727571 4.996535 0.000000 10 H 2.671798 2.094522 3.728241 1.852482 0.000000 11 C 2.118993 2.368422 2.575716 3.681890 2.918401 12 H 2.390486 2.315967 2.600750 4.381035 3.252696 13 H 2.401695 3.041937 2.547674 4.347177 3.802807 14 C 2.897861 2.915039 3.679675 2.577292 2.368966 15 H 3.576603 3.800857 4.347082 2.548003 3.041934 16 H 3.567747 3.247616 4.377455 2.603316 2.315439 11 12 13 14 15 11 C 0.000000 12 H 1.100134 0.000000 13 H 1.099648 1.858266 0.000000 14 C 1.382917 2.155063 2.154741 0.000000 15 H 2.154758 3.101135 2.482934 1.099675 0.000000 16 H 2.155119 2.483166 3.101541 1.100234 1.858057 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 1.251701 -0.704509 -0.286425 2 1 0 1.837343 -1.231446 -1.056726 3 6 0 1.258195 0.693070 -0.286990 4 1 0 1.848484 1.213776 -1.058039 5 6 0 0.390465 1.413187 0.511913 6 6 0 0.377030 -1.415515 0.512912 7 1 0 0.083909 -1.046322 1.507654 8 1 0 0.260324 -2.498926 0.371437 9 1 0 0.283957 2.497552 0.369358 10 1 0 0.094665 1.048172 1.507407 11 6 0 -1.459025 -0.685446 -0.252615 12 1 0 -2.006479 -1.233677 0.528430 13 1 0 -1.304704 -1.235484 -1.192226 14 6 0 -1.452838 0.697456 -0.251636 15 1 0 -1.295691 1.247434 -1.190846 16 1 0 -1.994974 1.249462 0.530600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758178 3.8586284 2.4541875 ********************************************************************** 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 -- -1.36471 -1.17076 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49733 -0.46888 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20523 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165200 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165083 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.890054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897597 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897593 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890065 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895316 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 0.891979 0.000000 0.000000 0.000000 14 C 0.000000 4.212196 0.000000 0.000000 15 H 0.000000 0.000000 0.892010 0.000000 16 H 0.000000 0.000000 0.000000 0.895413 Mulliken atomic charges: 1 1 C -0.165200 2 H 0.121484 3 C -0.165083 4 H 0.121450 5 C -0.169167 6 C -0.169118 7 H 0.109946 8 H 0.102403 9 H 0.102407 10 H 0.109935 11 C -0.212144 12 H 0.104684 13 H 0.108021 14 C -0.212196 15 H 0.107990 16 H 0.104587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043716 3 C -0.043633 5 C 0.043175 6 C 0.043231 11 C 0.000560 14 C 0.000382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= 0.0021 Z= 0.1267 Tot= 0.5602 N-N= 1.421992055185D+02 E-N=-2.403664347495D+02 KE=-2.140073063305D+01 1\1\GINC-CX1-14-33-1\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\01-Nov-2012\0\\# o pt=(ts,modredundant,noeigen) freq am1 geom=connectivity\\dielsalder_ts berny_optfreq\\0,1\C,0.6880647364,-1.2830669535,-0.1923225418\H,0.9090 306326,-2.0900491102,-0.9092304419\C,1.4374396427,-0.1056257921,-0.265 3991129\H,2.2199619992,-0.0298887053,-1.0374191461\C,1.0802831215,1.01 61835036,0.4583079724\C,-0.4366983466,-1.3668135574,0.6060592603\H,-0. 4956399939,-0.833520924,1.5672352911\H,-1.1111122278,-2.2296912815,0.5 164866115\H,1.5683289596,1.9795464594,0.2551887837\H,0.62827947,0.9305 57255,1.4583595655\C,-1.5968024092,0.1738503974,-0.271804685\H,-2.3577 867454,0.0527834997,0.5133961172\H,-1.7520226523,-0.4349453906,-1.1743 010956\C,-0.8555101564,1.3391546546,-0.3425890049\H,-0.4228484686,1.65 83746716,-1.3018532743\H,-1.0263911716,2.1450200032,0.3867230008\\Vers ion=EM64L-G09RevC.01\State=1-A\HF=0.1116549\RMSD=8.038e-09\RMSF=5.123e -05\Dipole=-0.1816564,0.1179432,0.0408181\PG=C01 [X(C6H10)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 3 minutes 36.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 21:40:23 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------------------- dielsalder_tsberny_optfreq -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6880647364,-1.2830669535,-0.1923225418 H,0,0.9090306326,-2.0900491102,-0.9092304419 C,0,1.4374396427,-0.1056257921,-0.2653991129 H,0,2.2199619992,-0.0298887053,-1.0374191461 C,0,1.0802831215,1.0161835036,0.4583079724 C,0,-0.4366983466,-1.3668135574,0.6060592603 H,0,-0.4956399939,-0.833520924,1.5672352911 H,0,-1.1111122278,-2.2296912815,0.5164866115 H,0,1.5683289596,1.9795464594,0.2551887837 H,0,0.62827947,0.930557255,1.4583595655 C,0,-1.5968024092,0.1738503974,-0.271804685 H,0,-2.3577867454,0.0527834997,0.5133961172 H,0,-1.7520226523,-0.4349453906,-1.1743010956 C,0,-0.8555101564,1.3391546546,-0.3425890049 H,0,-0.4228484686,1.6583746716,-1.3018532743 H,0,-1.0263911716,2.1450200032,0.3867230008 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3976 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1019 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,9) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1197 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0988 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.119 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1001 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.391 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.6548 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 121.1781 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3813 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1937 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.648 calculate D2E/DX2 analytically ! ! A7 A(3,5,9) 120.005 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 121.2478 calculate D2E/DX2 analytically ! ! A9 A(3,5,14) 99.3138 calculate D2E/DX2 analytically ! ! A10 A(9,5,10) 114.7393 calculate D2E/DX2 analytically ! ! A11 A(9,5,14) 101.6648 calculate D2E/DX2 analytically ! ! A12 A(10,5,14) 88.8607 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 121.2455 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 120.0043 calculate D2E/DX2 analytically ! ! A15 A(1,6,11) 99.3347 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 114.7558 calculate D2E/DX2 analytically ! ! A17 A(7,6,11) 88.8646 calculate D2E/DX2 analytically ! ! A18 A(8,6,11) 101.6048 calculate D2E/DX2 analytically ! ! A19 A(6,11,12) 90.172 calculate D2E/DX2 analytically ! ! A20 A(6,11,13) 90.8457 calculate D2E/DX2 analytically ! ! A21 A(6,11,14) 109.9012 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2903 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0032 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.011 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.9867 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.8315 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 90.1709 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0104 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0007 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2596 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.022 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.8882 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -169.8515 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0147 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 155.6834 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -0.6555 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,11) -109.9441 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,7) -34.5692 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,8) 169.0919 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,11) 59.8033 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,9) -169.0886 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,10) 34.6146 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -59.7409 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,9) 0.6512 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,10) -155.6456 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,14) 109.9989 calculate D2E/DX2 analytically ! ! D17 D(3,5,14,11) 51.7606 calculate D2E/DX2 analytically ! ! D18 D(3,5,14,15) -70.7561 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,16) 173.9786 calculate D2E/DX2 analytically ! ! D20 D(9,5,14,11) 175.2169 calculate D2E/DX2 analytically ! ! D21 D(9,5,14,15) 52.7002 calculate D2E/DX2 analytically ! ! D22 D(9,5,14,16) -62.5651 calculate D2E/DX2 analytically ! ! D23 D(10,5,14,11) -69.7403 calculate D2E/DX2 analytically ! ! D24 D(10,5,14,15) 167.743 calculate D2E/DX2 analytically ! ! D25 D(10,5,14,16) 52.4777 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,12) -174.1283 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,13) 70.5755 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,14) -51.9269 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,12) -52.6274 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,13) -167.9236 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,14) 69.5741 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,12) 62.4286 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,13) -52.8676 calculate D2E/DX2 analytically ! ! D34 D(8,6,11,14) -175.3699 calculate D2E/DX2 analytically ! ! D35 D(6,11,14,5) 0.0883 calculate D2E/DX2 analytically ! ! D36 D(6,11,14,15) 103.2622 calculate D2E/DX2 analytically ! ! D37 D(6,11,14,16) -102.2485 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 102.3705 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.4556 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0337 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -103.0458 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.1281 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.6174 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688065 -1.283067 -0.192323 2 1 0 0.909031 -2.090049 -0.909230 3 6 0 1.437440 -0.105626 -0.265399 4 1 0 2.219962 -0.029889 -1.037419 5 6 0 1.080283 1.016184 0.458308 6 6 0 -0.436698 -1.366814 0.606059 7 1 0 -0.495640 -0.833521 1.567235 8 1 0 -1.111112 -2.229691 0.516487 9 1 0 1.568329 1.979546 0.255189 10 1 0 0.628279 0.930557 1.458360 11 6 0 -1.596802 0.173850 -0.271805 12 1 0 -2.357787 0.052783 0.513396 13 1 0 -1.752023 -0.434945 -1.174301 14 6 0 -0.855510 1.339155 -0.342589 15 1 0 -0.422848 1.658375 -1.301853 16 1 0 -1.026391 2.145020 0.386723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101818 0.000000 3 C 1.397595 2.152132 0.000000 4 H 2.152058 2.445247 1.101859 0.000000 5 C 2.421509 3.398260 1.381944 2.151821 0.000000 6 C 1.381853 2.151780 2.421245 3.397975 2.828734 7 H 2.167785 3.112048 2.761372 3.847667 2.671078 8 H 2.153032 2.476519 3.408536 4.283668 3.916797 9 H 3.408780 4.283941 2.153157 2.476548 1.098870 10 H 2.761966 3.848164 2.167893 3.112045 1.100792 11 C 2.711004 3.436677 3.047093 3.898123 2.899892 12 H 3.399963 4.157847 3.877545 4.834009 3.570924 13 H 2.763624 3.144970 3.332750 3.994930 3.576750 14 C 3.046514 3.897964 2.711267 3.437382 2.119680 15 H 3.334256 3.997341 2.765250 3.147158 2.402079 16 H 3.876394 4.833339 3.400166 4.158992 2.391124 6 7 8 9 10 6 C 0.000000 7 H 1.100788 0.000000 8 H 1.098825 1.852612 0.000000 9 H 3.916806 3.727571 4.996535 0.000000 10 H 2.671798 2.094522 3.728241 1.852482 0.000000 11 C 2.118993 2.368422 2.575716 3.681890 2.918401 12 H 2.390486 2.315967 2.600750 4.381035 3.252696 13 H 2.401695 3.041937 2.547674 4.347177 3.802807 14 C 2.897861 2.915039 3.679675 2.577292 2.368966 15 H 3.576603 3.800857 4.347082 2.548003 3.041934 16 H 3.567747 3.247616 4.377455 2.603316 2.315439 11 12 13 14 15 11 C 0.000000 12 H 1.100134 0.000000 13 H 1.099648 1.858266 0.000000 14 C 1.382917 2.155063 2.154741 0.000000 15 H 2.154758 3.101135 2.482934 1.099675 0.000000 16 H 2.155119 2.483166 3.101541 1.100234 1.858057 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 1.251701 -0.704509 -0.286425 2 1 0 1.837343 -1.231446 -1.056726 3 6 0 1.258195 0.693070 -0.286990 4 1 0 1.848484 1.213776 -1.058039 5 6 0 0.390465 1.413187 0.511913 6 6 0 0.377030 -1.415515 0.512912 7 1 0 0.083909 -1.046322 1.507654 8 1 0 0.260324 -2.498926 0.371437 9 1 0 0.283957 2.497552 0.369358 10 1 0 0.094665 1.048172 1.507407 11 6 0 -1.459025 -0.685446 -0.252615 12 1 0 -2.006479 -1.233677 0.528430 13 1 0 -1.304704 -1.235484 -1.192226 14 6 0 -1.452838 0.697456 -0.251636 15 1 0 -1.295691 1.247434 -1.190846 16 1 0 -1.994974 1.249462 0.530600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758178 3.8586284 2.4541875 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 142.1992055185 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 checkpoint file: chk.chk 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=883512. SCF Done: E(RAM1) = 0.111654905871 A.U. after 2 cycles Convg = 0.1338D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.25D-05 LinEq1: Iter= 7 NonCon= 51 RMS=3.52D-07 Max=3.00D-06 LinEq1: Iter= 8 NonCon= 15 RMS=5.60D-08 Max=3.48D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.95D-09 Max=4.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.36471 -1.17076 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49733 -0.46888 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16855 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20523 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165200 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878516 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165083 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169167 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169118 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.890054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897597 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897593 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890065 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895316 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 H 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 0.891979 0.000000 0.000000 0.000000 14 C 0.000000 4.212196 0.000000 0.000000 15 H 0.000000 0.000000 0.892010 0.000000 16 H 0.000000 0.000000 0.000000 0.895413 Mulliken atomic charges: 1 1 C -0.165200 2 H 0.121484 3 C -0.165083 4 H 0.121450 5 C -0.169167 6 C -0.169118 7 H 0.109946 8 H 0.102403 9 H 0.102407 10 H 0.109935 11 C -0.212144 12 H 0.104684 13 H 0.108021 14 C -0.212196 15 H 0.107990 16 H 0.104587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043716 3 C -0.043633 5 C 0.043175 6 C 0.043231 11 C 0.000561 14 C 0.000382 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169155 2 H 0.101566 3 C -0.168817 4 H 0.101489 5 C -0.032944 6 C -0.032712 7 H 0.044904 8 H 0.067399 9 H 0.067375 10 H 0.044934 11 C -0.129314 12 H 0.064791 13 H 0.052485 14 C -0.129013 15 H 0.052409 16 H 0.064565 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067589 2 H 0.000000 3 C -0.067329 4 H 0.000000 5 C 0.079366 6 C 0.079591 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.012038 12 H 0.000000 13 H 0.000000 14 C -0.012039 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= 0.0021 Z= 0.1267 Tot= 0.5602 N-N= 1.421992055185D+02 E-N=-2.403664347499D+02 KE=-2.140073063279D+01 Exact polarizability: 66.747 0.046 74.368 -8.401 0.041 41.029 Approx polarizability: 55.333 0.044 63.279 -7.311 0.039 28.367 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.8593 -2.9982 -0.0181 -0.0033 0.0224 4.1909 Low frequencies --- 8.0749 147.3741 246.7282 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.8593 147.3740 246.7282 Red. masses -- 6.2273 1.9527 4.8546 Frc consts -- 3.3523 0.0250 0.1741 IR Inten -- 5.6466 0.2697 0.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 0.08 -0.05 2 1 -0.12 0.05 -0.13 0.01 -0.09 0.11 -0.22 0.04 -0.09 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 0.08 0.05 4 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 5 6 0.31 0.09 0.08 0.05 0.04 -0.06 0.25 0.16 0.09 6 6 0.31 -0.09 0.08 -0.05 0.04 0.06 -0.25 0.16 -0.09 7 1 -0.26 0.08 -0.16 -0.10 0.12 0.02 -0.07 0.14 -0.02 8 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 9 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 10 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 11 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 12 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 13 1 0.22 -0.06 0.09 0.22 0.23 -0.29 -0.20 -0.27 0.02 14 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.02 -0.23 -0.03 15 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.19 -0.27 -0.02 16 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.5380 389.6643 422.1902 Red. masses -- 2.8228 2.8258 2.0638 Frc consts -- 0.1235 0.2528 0.2167 IR Inten -- 0.4664 0.0430 2.4982 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 0.02 0.12 2 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 -0.01 0.35 3 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 4 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 5 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 6 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 7 1 -0.12 -0.12 -0.14 -0.02 -0.47 0.02 -0.28 -0.02 -0.12 8 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 9 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 10 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 12 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 13 1 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 -0.02 0.02 15 1 -0.25 0.01 0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 16 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 0.17 0.04 0.02 7 8 9 A A A Frequencies -- 506.2160 629.6246 685.4178 Red. masses -- 3.5567 2.0823 1.0989 Frc consts -- 0.5370 0.4864 0.3042 IR Inten -- 0.8517 0.5518 1.2962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 1 0.25 0.06 0.25 0.24 0.02 -0.06 -0.03 0.00 0.00 5 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 6 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 7 1 0.02 0.18 -0.02 -0.09 -0.48 0.19 0.01 0.03 0.01 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 1 -0.15 -0.01 -0.24 -0.13 -0.04 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 11 6 -0.26 -0.03 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 13 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 14 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 16 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.12 0.29 10 11 12 A A A Frequencies -- 729.4019 816.7209 876.2549 Red. masses -- 1.1436 1.2524 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2828 0.3680 0.3689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 -0.02 0.03 0.01 0.00 0.00 2 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 3 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 4 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 5 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 7 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 8 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 1 0.35 0.11 0.30 0.44 0.12 0.30 -0.01 0.00 -0.02 10 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.03 0.01 -0.01 11 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 12 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 1 -0.01 -0.01 0.02 -0.04 0.02 -0.03 0.09 -0.42 0.26 14 6 0.02 0.00 0.02 0.04 -0.02 0.02 0.01 0.00 -0.02 15 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 16 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.2596 923.2178 938.5576 Red. masses -- 1.2142 1.1530 1.0717 Frc consts -- 0.6006 0.5790 0.5562 IR Inten -- 2.1207 29.3566 0.9544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 2 1 0.07 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 4 1 0.07 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 5 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 6 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 7 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.03 8 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.02 -0.01 0.03 9 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 0.34 0.19 0.20 -0.25 -0.01 -0.09 -0.05 0.00 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 12 1 -0.29 0.05 -0.14 -0.08 -0.01 -0.05 0.42 -0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 15 1 -0.28 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.03 0.14 16 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.04 -0.42 -0.03 -0.23 16 17 18 A A A Frequencies -- 984.3577 992.4666 1046.3860 Red. masses -- 1.4589 1.2845 1.0830 Frc consts -- 0.8329 0.7454 0.6987 IR Inten -- 4.6342 2.4806 1.3598 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 1 -0.48 0.05 -0.42 -0.02 0.13 -0.12 0.05 0.02 0.01 3 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.04 0.42 -0.02 -0.13 -0.13 -0.04 0.02 -0.01 5 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 6 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 7 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 8 1 0.15 -0.02 0.06 -0.27 -0.11 0.42 0.27 -0.06 0.16 9 1 -0.16 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 10 1 0.17 0.01 0.07 0.29 -0.29 -0.06 -0.36 -0.09 -0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 12 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 13 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 15 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 16 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 19 20 21 A A A Frequencies -- 1088.4943 1100.6446 1101.0979 Red. masses -- 1.5755 1.2078 1.3588 Frc consts -- 1.0998 0.8620 0.9706 IR Inten -- 0.1032 35.1528 0.2402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 0.01 0.03 -0.02 0.04 0.02 2 1 -0.01 0.21 -0.02 -0.01 0.06 -0.01 0.00 0.13 -0.04 3 6 0.02 0.06 -0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 4 1 0.01 0.21 0.02 -0.01 -0.04 0.00 0.00 0.14 0.04 5 6 0.04 -0.09 0.05 -0.06 -0.02 -0.05 -0.05 -0.06 -0.02 6 6 -0.04 -0.09 -0.05 -0.06 0.01 -0.04 0.06 -0.06 0.03 7 1 0.37 0.22 -0.02 0.32 -0.04 0.09 -0.27 0.19 -0.15 8 1 -0.21 -0.11 0.36 0.24 -0.04 0.13 -0.40 0.00 0.00 9 1 0.21 -0.11 -0.36 0.29 0.04 0.12 0.36 -0.01 -0.02 10 1 -0.37 0.23 0.02 0.35 0.06 0.11 0.22 0.18 0.14 11 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 0.08 -0.02 0.03 12 1 0.12 -0.04 0.06 0.29 -0.08 0.14 -0.30 0.11 -0.14 13 1 0.19 -0.01 0.04 0.33 -0.10 0.11 -0.33 0.05 -0.08 14 6 0.04 0.01 0.01 -0.05 -0.01 -0.02 -0.07 -0.01 -0.02 15 1 -0.20 -0.01 -0.04 0.37 0.11 0.12 0.28 0.03 0.07 16 1 -0.12 -0.04 -0.06 0.33 0.09 0.16 0.25 0.09 0.12 22 23 24 A A A Frequencies -- 1170.6199 1208.2703 1267.9958 Red. masses -- 1.4780 1.1969 1.1693 Frc consts -- 1.1933 1.0296 1.1077 IR Inten -- 0.0806 0.2400 0.4078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.27 0.56 -0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 1 0.01 0.00 0.00 0.21 -0.62 -0.16 -0.26 0.56 0.22 5 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 6 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 7 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.17 0.10 8 1 -0.02 0.00 -0.02 0.05 0.06 -0.11 0.00 -0.01 0.05 9 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.12 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 13 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 16 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6852 1370.8291 1393.0553 Red. masses -- 1.1969 1.2490 1.1026 Frc consts -- 1.2922 1.3828 1.2607 IR Inten -- 0.0221 0.4086 0.7235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 2 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.04 -0.13 0.03 3 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 5 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 6 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 7 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 8 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.22 -0.02 0.40 9 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 10 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 11 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 12 1 -0.08 0.39 0.16 -0.02 -0.26 -0.17 0.02 -0.16 -0.11 13 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 14 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 15 1 0.07 -0.38 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 16 1 -0.09 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.16 0.11 28 29 30 A A A Frequencies -- 1395.6178 1483.9999 1540.4670 Red. masses -- 1.1157 1.8366 3.7951 Frc consts -- 1.2803 2.3831 5.3061 IR Inten -- 0.3019 0.9739 3.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 2 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 0.12 0.05 -0.05 3 6 -0.01 0.01 0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 4 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 0.11 -0.05 -0.05 5 6 -0.01 0.01 0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 6 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 7 1 -0.08 -0.17 0.04 0.03 0.42 -0.07 0.19 -0.03 0.08 8 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 9 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 10 1 0.07 -0.17 -0.04 0.02 -0.42 -0.07 0.19 0.02 0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 1 -0.03 0.36 0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 13 1 0.16 0.37 -0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 15 1 -0.16 0.38 0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 16 1 0.03 0.36 -0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.5716 1720.1744 3144.6839 Red. masses -- 6.6509 8.8652 1.0978 Frc consts -- 11.1863 15.4555 6.3964 IR Inten -- 3.8892 0.0615 0.0076 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.20 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 0.05 -0.04 -0.06 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.05 0.07 5 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 6 6 -0.20 -0.18 0.20 -0.10 -0.15 0.12 0.00 -0.01 -0.01 7 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 8 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 9 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 10 1 0.07 0.21 -0.09 -0.12 -0.17 -0.01 0.05 0.06 -0.17 11 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 12 1 0.05 -0.03 0.02 0.13 -0.03 -0.14 0.24 0.25 -0.34 13 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.37 14 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 15 1 -0.01 -0.01 -0.01 -0.03 0.03 0.19 -0.06 -0.24 0.38 16 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.35 34 35 36 A A A Frequencies -- 3149.1337 3150.6324 3174.2807 Red. masses -- 1.0937 1.0914 1.1089 Frc consts -- 6.3904 6.3831 6.5833 IR Inten -- 3.0316 0.8021 7.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 1 -0.13 0.12 0.17 0.19 -0.17 -0.25 0.04 -0.03 -0.05 3 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.15 -0.13 0.19 -0.18 -0.16 0.23 0.04 0.03 -0.05 5 6 -0.01 -0.04 0.05 -0.01 -0.03 0.04 0.00 0.00 0.00 6 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 7 1 0.15 -0.17 -0.50 -0.15 0.17 0.48 0.00 0.00 0.02 8 1 -0.04 -0.29 -0.02 0.04 0.29 0.02 0.01 0.05 0.01 9 1 -0.04 0.32 -0.02 -0.03 0.26 -0.02 0.01 -0.05 0.01 10 1 0.17 0.19 -0.55 0.13 0.14 -0.43 0.00 0.00 0.01 11 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 -0.06 12 1 -0.03 -0.03 0.04 -0.08 -0.08 0.11 -0.28 -0.30 0.40 13 1 -0.01 0.02 0.03 -0.02 0.08 0.12 -0.05 0.23 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 15 1 0.00 -0.01 0.01 0.02 0.08 -0.13 -0.05 -0.22 0.33 16 1 -0.02 0.02 0.02 0.08 -0.09 -0.12 -0.28 0.30 0.39 37 38 39 A A A Frequencies -- 3174.5995 3183.4587 3187.1912 Red. masses -- 1.0850 1.0858 1.0503 Frc consts -- 6.4425 6.4830 6.2863 IR Inten -- 12.2274 42.3713 18.3049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.32 -0.28 -0.42 -0.35 0.32 0.46 0.04 -0.04 -0.06 3 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.34 -0.29 0.43 -0.34 -0.30 0.44 0.04 0.04 -0.05 5 6 0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 6 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 7 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.02 -0.06 8 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 9 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.08 0.01 10 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 0.02 0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 12 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 13 1 0.00 -0.01 -0.02 0.01 -0.02 -0.04 0.08 -0.27 -0.48 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 15 1 0.00 -0.01 0.03 0.01 0.02 -0.04 0.09 0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.20 0.19 0.30 40 41 42 A A A Frequencies -- 3195.9839 3198.0058 3198.6454 Red. masses -- 1.0517 1.0550 1.0507 Frc consts -- 6.3294 6.3569 6.3340 IR Inten -- 1.8740 5.1757 40.3740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 -0.02 0.03 -0.02 -0.03 0.02 -0.02 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 0.02 0.02 -0.02 -0.03 -0.02 0.03 5 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 6 6 -0.01 -0.03 0.02 0.01 0.04 -0.01 -0.01 -0.03 0.02 7 1 0.07 -0.10 -0.24 -0.07 0.11 0.26 0.08 -0.11 -0.26 8 1 0.05 0.43 0.06 -0.06 -0.56 -0.08 0.05 0.47 0.07 9 1 -0.05 0.47 -0.07 -0.07 0.64 -0.09 -0.03 0.28 -0.04 10 1 -0.08 -0.11 0.26 -0.09 -0.13 0.31 -0.05 -0.07 0.17 11 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 12 1 -0.15 -0.15 0.23 -0.01 0.00 0.01 0.19 0.18 -0.28 13 1 0.05 -0.17 -0.30 0.00 0.01 0.01 -0.06 0.19 0.34 14 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 15 1 -0.05 -0.16 0.29 0.02 0.06 -0.12 0.06 0.18 -0.32 16 1 0.14 -0.14 -0.21 -0.07 0.07 0.11 -0.17 0.17 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.43518 467.71573 735.37217 X 0.99964 0.00190 -0.02695 Y -0.00189 1.00000 0.00015 Z 0.02695 -0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21001 0.18518 0.11778 Rotational constants (GHZ): 4.37582 3.85863 2.45419 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.4 (Joules/Mol) 88.86863 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.04 354.99 392.12 560.64 607.44 (Kelvin) 728.33 905.89 986.16 1049.45 1175.08 1260.73 1318.29 1328.30 1350.37 1416.27 1427.94 1505.51 1566.10 1583.58 1584.23 1684.26 1738.43 1824.36 1947.65 1972.31 2004.29 2007.98 2135.14 2216.39 2430.91 2474.94 4524.49 4530.90 4533.05 4567.08 4567.53 4580.28 4585.65 4598.30 4601.21 4602.13 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.567 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.985 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.754 Vibration 3 0.676 1.724 1.580 Vibration 4 0.758 1.492 1.001 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.236 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207547D-51 -51.682884 -119.004237 Total V=0 0.287210D+14 13.458200 30.988651 Vib (Bot) 0.526684D-64 -64.278450 -148.006600 Vib (Bot) 1 0.137691D+01 0.138907 0.319845 Vib (Bot) 2 0.792259D+00 -0.101133 -0.232867 Vib (Bot) 3 0.708197D+00 -0.149846 -0.345033 Vib (Bot) 4 0.460843D+00 -0.336447 -0.774697 Vib (Bot) 5 0.415204D+00 -0.381738 -0.878985 Vib (Bot) 6 0.322874D+00 -0.490966 -1.130492 Vib (V=0) 0.728843D+01 0.862634 1.986288 Vib (V=0) 1 0.196489D+01 0.293338 0.675435 Vib (V=0) 2 0.143684D+01 0.157409 0.362448 Vib (V=0) 3 0.136692D+01 0.135742 0.312557 Vib (V=0) 4 0.117998D+01 0.071876 0.165500 Vib (V=0) 5 0.114992D+01 0.060667 0.139691 Vib (V=0) 6 0.109519D+01 0.039488 0.090925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129769 11.811729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043006 0.000098289 0.000058021 2 1 -0.000007164 -0.000004362 -0.000004507 3 6 -0.000058438 0.000047562 0.000069407 4 1 -0.000009466 0.000012897 0.000011411 5 6 0.000031857 -0.000193145 -0.000049643 6 6 0.000051914 0.000004717 -0.000008578 7 1 0.000007833 -0.000031953 0.000001924 8 1 -0.000004774 -0.000048702 0.000019231 9 1 -0.000008778 -0.000001744 -0.000016791 10 1 -0.000001483 -0.000002853 -0.000028951 11 6 0.000135915 0.000069789 -0.000030597 12 1 -0.000037285 0.000003632 0.000029629 13 1 -0.000042363 0.000037137 -0.000010330 14 6 -0.000102322 0.000066611 -0.000066006 15 1 0.000012259 -0.000031955 0.000020470 16 1 -0.000010712 -0.000025920 0.000005310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193145 RMS 0.000051234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171698 RMS 0.000030597 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09586 0.00174 0.01117 0.01186 0.01222 Eigenvalues --- 0.01774 0.02022 0.02444 0.02948 0.03090 Eigenvalues --- 0.03323 0.03445 0.03588 0.04540 0.04690 Eigenvalues --- 0.04858 0.05281 0.05368 0.05526 0.06487 Eigenvalues --- 0.06678 0.06758 0.08097 0.10015 0.11566 Eigenvalues --- 0.11660 0.13407 0.15898 0.34581 0.34606 Eigenvalues --- 0.34658 0.34682 0.35458 0.36050 0.36505 Eigenvalues --- 0.36921 0.37149 0.37439 0.46840 0.60901 Eigenvalues --- 0.61203 0.72684 Eigenvectors required to have negative eigenvalues: R11 R8 D39 D43 R14 1 0.57796 0.57790 -0.17528 0.17494 -0.15638 D12 D8 D15 D5 R2 1 -0.15260 0.15256 -0.14062 0.14060 0.13476 Angle between quadratic step and forces= 77.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087575 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08213 0.00000 0.00000 0.00005 0.00005 2.08218 R2 2.64107 -0.00010 0.00000 -0.00022 -0.00022 2.64085 R3 2.61132 -0.00004 0.00000 0.00001 0.00001 2.61134 R4 2.08221 -0.00001 0.00000 -0.00003 -0.00003 2.08218 R5 2.61150 -0.00017 0.00000 -0.00016 -0.00016 2.61134 R6 2.07656 0.00000 0.00000 0.00003 0.00003 2.07659 R7 2.08019 -0.00003 0.00000 -0.00005 -0.00005 2.08015 R8 4.00561 0.00002 0.00000 -0.00078 -0.00078 4.00483 R9 2.08019 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R10 2.07648 0.00004 0.00000 0.00012 0.00012 2.07659 R11 4.00432 0.00009 0.00000 0.00051 0.00051 4.00483 R12 2.07895 0.00005 0.00000 0.00016 0.00016 2.07911 R13 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R14 2.61333 -0.00008 0.00000 -0.00001 -0.00001 2.61333 R15 2.07808 -0.00002 0.00000 -0.00007 -0.00007 2.07801 R16 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 A1 2.06631 0.00000 0.00000 0.00003 0.00003 2.06635 A2 2.08837 -0.00001 0.00000 -0.00017 -0.00017 2.08820 A3 2.11496 0.00001 0.00000 0.00011 0.00011 2.11507 A4 2.06614 0.00002 0.00000 0.00020 0.00020 2.06635 A5 2.11523 -0.00001 0.00000 -0.00016 -0.00016 2.11507 A6 2.08825 -0.00001 0.00000 -0.00005 -0.00005 2.08820 A7 2.09448 -0.00001 0.00000 -0.00010 -0.00010 2.09438 A8 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A9 1.73335 0.00006 0.00000 0.00044 0.00044 1.73379 A10 2.00258 0.00001 0.00000 0.00007 0.00007 2.00265 A11 1.77438 -0.00005 0.00000 -0.00046 -0.00046 1.77392 A12 1.55091 -0.00002 0.00000 0.00016 0.00016 1.55107 A13 2.11613 -0.00001 0.00000 0.00001 0.00001 2.11615 A14 2.09447 0.00000 0.00000 -0.00009 -0.00009 2.09438 A15 1.73372 -0.00001 0.00000 0.00008 0.00008 1.73379 A16 2.00287 -0.00001 0.00000 -0.00022 -0.00022 2.00265 A17 1.55098 0.00001 0.00000 0.00009 0.00009 1.55107 A18 1.77334 0.00003 0.00000 0.00058 0.00058 1.77392 A19 1.57380 -0.00001 0.00000 0.00007 0.00007 1.57387 A20 1.58556 0.00003 0.00000 0.00022 0.00022 1.58578 A21 1.91814 0.00001 0.00000 0.00070 0.00070 1.91884 A22 2.01220 0.00000 0.00000 -0.00020 -0.00020 2.01199 A23 2.09445 0.00000 0.00000 -0.00021 -0.00021 2.09424 A24 2.09459 -0.00002 0.00000 -0.00003 -0.00003 2.09455 A25 1.91963 -0.00006 0.00000 -0.00079 -0.00079 1.91884 A26 1.58531 0.00001 0.00000 0.00047 0.00047 1.58578 A27 1.57378 0.00003 0.00000 0.00009 0.00009 1.57387 A28 2.09458 0.00001 0.00000 -0.00002 -0.00002 2.09455 A29 2.09441 -0.00001 0.00000 -0.00017 -0.00017 2.09424 A30 2.01166 0.00001 0.00000 0.00033 0.00033 2.01199 D1 0.00038 -0.00001 0.00000 -0.00038 -0.00038 0.00000 D2 2.96511 -0.00001 0.00000 -0.00044 -0.00044 2.96467 D3 -2.96447 -0.00001 0.00000 -0.00020 -0.00020 -2.96467 D4 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D5 2.71719 -0.00002 0.00000 -0.00067 -0.00067 2.71651 D6 -0.01144 0.00002 0.00000 0.00021 0.00021 -0.01123 D7 -1.91889 -0.00001 0.00000 -0.00051 -0.00051 -1.91940 D8 -0.60335 -0.00002 0.00000 -0.00084 -0.00084 -0.60419 D9 2.95121 0.00002 0.00000 0.00004 0.00004 2.95126 D10 1.04376 -0.00001 0.00000 -0.00068 -0.00068 1.04309 D11 -2.95115 -0.00001 0.00000 -0.00010 -0.00010 -2.95125 D12 0.60414 0.00000 0.00000 0.00005 0.00005 0.60419 D13 -1.04267 -0.00003 0.00000 -0.00041 -0.00041 -1.04308 D14 0.01137 0.00000 0.00000 -0.00014 -0.00014 0.01123 D15 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D16 1.91984 -0.00002 0.00000 -0.00044 -0.00044 1.91940 D17 0.90339 0.00001 0.00000 0.00135 0.00135 0.90474 D18 -1.23493 0.00001 0.00000 0.00137 0.00137 -1.23356 D19 3.03650 0.00000 0.00000 0.00103 0.00103 3.03753 D20 3.05811 0.00000 0.00000 0.00124 0.00124 3.05936 D21 0.91979 0.00000 0.00000 0.00126 0.00126 0.92105 D22 -1.09197 -0.00001 0.00000 0.00092 0.00092 -1.09105 D23 -1.21720 0.00000 0.00000 0.00131 0.00131 -1.21589 D24 2.92767 0.00001 0.00000 0.00133 0.00133 2.92899 D25 0.91591 -0.00001 0.00000 0.00099 0.00099 0.91690 D26 -3.03911 0.00001 0.00000 0.00158 0.00158 -3.03753 D27 1.23177 0.00001 0.00000 0.00178 0.00178 1.23356 D28 -0.90630 0.00001 0.00000 0.00155 0.00155 -0.90475 D29 -0.91852 0.00000 0.00000 0.00162 0.00162 -0.91690 D30 -2.93082 0.00000 0.00000 0.00182 0.00182 -2.92900 D31 1.21430 0.00001 0.00000 0.00158 0.00158 1.21588 D32 1.08959 0.00000 0.00000 0.00146 0.00146 1.09104 D33 -0.92271 0.00000 0.00000 0.00166 0.00166 -0.92105 D34 -3.06078 0.00000 0.00000 0.00142 0.00142 -3.05936 D35 0.00154 0.00002 0.00000 -0.00154 -0.00154 0.00000 D36 1.80227 -0.00001 0.00000 -0.00149 -0.00149 1.80077 D37 -1.78457 0.00002 0.00000 -0.00105 -0.00105 -1.78562 D38 1.78670 0.00002 0.00000 -0.00108 -0.00108 1.78562 D39 -2.69576 -0.00001 0.00000 -0.00103 -0.00103 -2.69679 D40 0.00059 0.00002 0.00000 -0.00059 -0.00059 0.00000 D41 -1.79849 -0.00002 0.00000 -0.00228 -0.00228 -1.80077 D42 0.00224 -0.00004 0.00000 -0.00223 -0.00223 0.00000 D43 2.69858 -0.00001 0.00000 -0.00179 -0.00179 2.69680 Item Value Threshold Converged? 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Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 21:40:39 2012.