Entering Link 1 = C:\G09W\l1.exe PID= 24048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\g C1_2\Gauche_C1_3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Gauche C1_3 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.95809 -0.13716 0. C 1.51568 -1.54501 0.00018 H 1.33528 0.41288 -0.90244 H 1.33168 0.39343 0.91549 H 2.1673 -1.6878 -0.90213 H 2.16725 -1.68754 0.90257 C -0.58191 -0.13716 0. C -1.29853 -1.25273 0.00014 H -1.0385 0.86169 -0.00015 H -2.3968 -1.25273 0.00012 H -0.84194 -2.25158 0.00029 C 0.39329 -2.59944 0.00031 C 0.25291 -3.49677 -0.96569 H -0.28146 -2.54795 0.86532 H -0.54755 -4.24873 -0.9656 H 0.92766 -3.54826 -1.8307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(11,12) 1.2833 estimate D2E/DX2 ! ! R13 R(12,13) 1.3259 estimate D2E/DX2 ! ! R14 R(12,14) 1.0983 estimate D2E/DX2 ! ! R15 R(13,15) 1.0983 estimate D2E/DX2 ! ! R16 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(8,11,12) 130.2942 estimate D2E/DX2 ! ! A20 A(2,12,11) 121.06 estimate D2E/DX2 ! ! A21 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A22 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A23 A(11,12,13) 94.6766 estimate D2E/DX2 ! ! A24 A(11,12,14) 52.838 estimate D2E/DX2 ! ! A25 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A26 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A27 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A28 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0021 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 116.973 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -121.5139 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -117.8276 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -0.8567 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 120.6564 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 121.516 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -121.5131 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -179.9987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 121.3697 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -58.629 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -120.0877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 59.9135 estimate D2E/DX2 ! ! D16 D(1,2,12,11) -0.0014 estimate D2E/DX2 ! ! D17 D(1,2,12,13) 120.0 estimate D2E/DX2 ! ! D18 D(1,2,12,14) -59.9987 estimate D2E/DX2 ! ! D19 D(5,2,12,11) -121.372 estimate D2E/DX2 ! ! D20 D(5,2,12,13) -1.3707 estimate D2E/DX2 ! ! D21 D(5,2,12,14) 178.6306 estimate D2E/DX2 ! ! D22 D(6,2,12,11) 121.3653 estimate D2E/DX2 ! ! D23 D(6,2,12,13) -118.6333 estimate D2E/DX2 ! ! D24 D(6,2,12,14) 61.3679 estimate D2E/DX2 ! ! D25 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D26 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D27 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D28 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D29 D(7,8,11,12) -0.0035 estimate D2E/DX2 ! ! D30 D(10,8,11,12) 179.9969 estimate D2E/DX2 ! ! D31 D(8,11,12,2) 0.0035 estimate D2E/DX2 ! ! D32 D(8,11,12,13) -133.0209 estimate D2E/DX2 ! ! D33 D(8,11,12,14) 98.773 estimate D2E/DX2 ! ! D34 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D35 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D36 D(11,12,13,15) -48.1003 estimate D2E/DX2 ! ! D37 D(11,12,13,16) 131.9001 estimate D2E/DX2 ! ! D38 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D39 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 93 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958090 -0.137157 0.000000 2 6 0 1.515681 -1.545008 0.000178 3 1 0 1.335284 0.412881 -0.902436 4 1 0 1.331683 0.393428 0.915492 5 1 0 2.167296 -1.687799 -0.902127 6 1 0 2.167246 -1.687538 0.902566 7 6 0 -0.581910 -0.137157 0.000000 8 6 0 -1.298534 -1.252730 0.000141 9 1 0 -1.038505 0.861694 -0.000148 10 1 0 -2.396801 -1.252730 0.000122 11 1 0 -0.841940 -2.251581 0.000293 12 6 0 0.393287 -2.599443 0.000311 13 6 0 0.252907 -3.496765 -0.965690 14 1 0 -0.281460 -2.547954 0.865324 15 1 0 -0.547551 -4.248734 -0.965604 16 1 0 0.927656 -3.548257 -1.830701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 2.259447 2.886779 0.000000 6 H 2.163416 1.122122 2.891705 2.242488 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 3.282752 8 C 2.517311 2.829352 3.244365 3.235080 3.607679 9 H 2.232508 3.509427 2.578842 2.583691 4.194120 10 H 3.535505 3.923383 4.185370 4.177239 4.672720 11 H 2.776850 2.461223 3.557328 3.543769 3.191819 12 C 2.526233 1.540000 3.282743 3.267325 2.189200 13 C 3.566063 2.517311 4.057200 4.453786 2.634631 14 H 2.845560 2.232508 3.808593 3.355067 3.140088 15 H 4.483794 3.535505 5.027893 5.349739 3.732668 16 H 3.871433 2.776850 4.088820 4.820964 2.420797 6 7 8 9 10 6 H 0.000000 7 C 3.282708 0.000000 8 C 3.607639 1.325916 0.000000 9 H 4.194081 1.098263 2.130353 0.000000 10 H 4.672685 2.130336 1.098267 2.513117 0.000000 11 H 3.191777 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 2.648369 2.162381 3.745596 3.098100 13 C 3.229300 3.593946 2.894044 4.647169 3.604086 14 H 2.595740 2.578952 1.860265 3.598313 2.626945 15 H 4.173716 4.223581 3.236152 5.223946 3.650807 16 H 3.531233 4.155221 3.684745 5.163756 4.435467 11 12 13 14 15 11 H 0.000000 12 C 1.283274 0.000000 13 C 1.918931 1.325916 0.000000 14 H 1.072498 1.098263 2.130353 0.000000 15 H 2.237910 2.130336 1.098267 2.513117 0.000000 16 H 2.857512 2.130353 1.098263 3.119474 1.848052 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 1.324556 -0.862167 -0.147947 2 6 0 -0.091162 -1.287816 0.179954 3 1 0 1.616785 -1.278980 -1.147986 4 1 0 2.013611 -1.292488 0.626162 5 1 0 -0.495625 -1.914119 -0.658675 6 1 0 -0.083043 -1.932840 1.098124 7 6 0 1.466162 0.671216 -0.164820 8 6 0 0.450878 1.487412 0.082316 9 1 0 2.476197 1.033938 -0.398151 10 1 0 0.551862 2.580960 0.070265 11 1 0 -0.559156 1.124690 0.315651 12 6 0 -1.009880 -0.073219 0.408670 13 6 0 -2.087361 0.159162 -0.328275 14 1 0 -0.700300 0.584905 1.231600 15 1 0 -2.742544 1.025374 -0.165176 16 1 0 -2.396944 -0.498965 -1.151202 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4079412 3.3137618 2.2538988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2452916856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.498368345 A.U. after 14 cycles Convg = 0.3610D-08 -V/T = 2.0003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19254 -11.18640 -11.17984 -11.17599 -11.14720 Alpha occ. eigenvalues -- -11.13246 -1.14447 -1.03667 -0.99811 -0.87387 Alpha occ. eigenvalues -- -0.81493 -0.73203 -0.64597 -0.64306 -0.60489 Alpha occ. eigenvalues -- -0.57924 -0.54213 -0.53002 -0.50075 -0.48174 Alpha occ. eigenvalues -- -0.44986 -0.34916 -0.29995 Alpha virt. eigenvalues -- 0.17979 0.18369 0.25569 0.28221 0.29251 Alpha virt. eigenvalues -- 0.31145 0.32449 0.34064 0.36002 0.38165 Alpha virt. eigenvalues -- 0.40209 0.41926 0.46013 0.52540 0.55780 Alpha virt. eigenvalues -- 0.59148 0.64851 0.88577 0.93256 0.96233 Alpha virt. eigenvalues -- 0.98458 1.00073 1.03938 1.06259 1.07580 Alpha virt. eigenvalues -- 1.09036 1.10582 1.13127 1.13830 1.16221 Alpha virt. eigenvalues -- 1.19328 1.22703 1.28067 1.29612 1.30589 Alpha virt. eigenvalues -- 1.34467 1.35620 1.36678 1.38336 1.40225 Alpha virt. eigenvalues -- 1.43146 1.43819 1.60662 1.63743 1.72634 Alpha virt. eigenvalues -- 1.81644 1.88056 2.00089 2.16426 2.38112 Alpha virt. eigenvalues -- 2.67346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.497645 0.188353 0.386675 0.386291 -0.043853 -0.047914 2 C 0.188353 5.434650 -0.043773 -0.047868 0.396196 0.390174 3 H 0.386675 -0.043773 0.503762 -0.023800 -0.006008 0.002042 4 H 0.386291 -0.047868 -0.023800 0.513380 0.002168 -0.005574 5 H -0.043853 0.396196 -0.006008 0.002168 0.487187 -0.020018 6 H -0.047914 0.390174 0.002042 -0.005574 -0.020018 0.495429 7 C 0.279080 -0.076131 -0.042901 -0.043328 0.003563 0.003276 8 C -0.081753 0.008449 0.001155 0.000740 -0.001137 -0.000504 9 H -0.038949 0.002488 -0.000492 -0.000530 -0.000067 -0.000057 10 H 0.002417 0.000102 -0.000046 -0.000041 0.000005 0.000002 11 H -0.001550 -0.005339 0.000011 0.000125 -0.000350 0.000019 12 C -0.082313 0.256943 0.003510 0.003534 -0.047557 -0.042918 13 C 0.003069 -0.063804 0.000007 -0.000071 0.001994 -0.000103 14 H 0.003416 -0.032773 -0.000031 -0.000230 0.001868 -0.000629 15 H -0.000090 0.002476 0.000001 0.000001 0.000058 -0.000061 16 H 0.000112 -0.002429 -0.000021 0.000000 0.001871 0.000107 7 8 9 10 11 12 1 C 0.279080 -0.081753 -0.038949 0.002417 -0.001550 -0.082313 2 C -0.076131 0.008449 0.002488 0.000102 -0.005339 0.256943 3 H -0.042901 0.001155 -0.000492 -0.000046 0.000011 0.003510 4 H -0.043328 0.000740 -0.000530 -0.000041 0.000125 0.003534 5 H 0.003563 -0.001137 -0.000067 0.000005 -0.000350 -0.047557 6 H 0.003276 -0.000504 -0.000057 0.000002 0.000019 -0.042918 7 C 5.287092 0.495281 0.398887 -0.035197 -0.083391 0.006552 8 C 0.495281 5.682163 -0.034303 0.383869 0.523413 -0.338097 9 H 0.398887 -0.034303 0.455061 -0.002818 0.002208 -0.000459 10 H -0.035197 0.383869 -0.002818 0.463522 -0.024737 0.004555 11 H -0.083391 0.523413 0.002208 -0.024737 0.591402 -0.150926 12 C 0.006552 -0.338097 -0.000459 0.004555 -0.150926 5.878871 13 C 0.004418 -0.058486 -0.000073 0.001375 -0.055731 0.527042 14 H 0.011774 -0.130015 -0.000363 0.004454 -0.096442 0.468553 15 H -0.000018 0.001604 0.000001 -0.000044 0.003381 -0.061125 16 H 0.000018 -0.000091 -0.000001 0.000013 -0.000272 -0.051199 13 14 15 16 1 C 0.003069 0.003416 -0.000090 0.000112 2 C -0.063804 -0.032773 0.002476 -0.002429 3 H 0.000007 -0.000031 0.000001 -0.000021 4 H -0.000071 -0.000230 0.000001 0.000000 5 H 0.001994 0.001868 0.000058 0.001871 6 H -0.000103 -0.000629 -0.000061 0.000107 7 C 0.004418 0.011774 -0.000018 0.000018 8 C -0.058486 -0.130015 0.001604 -0.000091 9 H -0.000073 -0.000363 0.000001 -0.000001 10 H 0.001375 0.004454 -0.000044 0.000013 11 H -0.055731 -0.096442 0.003381 -0.000272 12 C 0.527042 0.468553 -0.061125 -0.051199 13 C 5.259091 -0.030333 0.399162 0.406562 14 H -0.030333 0.513263 -0.001522 0.001714 15 H 0.399162 -0.001522 0.484389 -0.021010 16 H 0.406562 0.001714 -0.021010 0.462155 Mulliken atomic charges: 1 1 C -0.450638 2 C -0.407714 3 H 0.219909 4 H 0.215203 5 H 0.224081 6 H 0.226730 7 C -0.208976 8 C -0.452290 9 H 0.219467 10 H 0.202570 11 H 0.298176 12 C -0.374965 13 C -0.394118 14 H 0.287296 15 H 0.192798 16 H 0.202471 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015525 2 C 0.043097 7 C 0.010490 8 C 0.048457 12 C -0.087669 13 C 0.001151 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 606.0270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5754 Y= -0.4876 Z= 0.2734 Tot= 0.8022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3699 YY= -38.0890 ZZ= -40.3987 XY= -2.0125 XZ= 0.4699 YZ= 1.4889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7507 YY= 1.5302 ZZ= -0.7795 XY= -2.0125 XZ= 0.4699 YZ= 1.4889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1649 YYY= 0.1525 ZZZ= 0.3859 XYY= -0.9656 XXY= 3.4568 XXZ= -5.3853 XZZ= -0.3109 YZZ= -3.9390 YYZ= 0.8289 XYZ= -3.0713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -465.1411 YYYY= -286.3065 ZZZZ= -80.3988 XXXY= -7.2154 XXXZ= 8.2790 YYYX= -2.4599 YYYZ= 1.8570 ZZZX= 1.3155 ZZZY= 3.3245 XXYY= -124.3332 XXZZ= -92.2950 YYZZ= -61.7161 XXYZ= 1.5648 YYXZ= -0.1633 ZZXY= -2.3502 N-N= 2.312452916856D+02 E-N=-1.000437642078D+03 KE= 2.314328909905D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003982079 0.035323970 0.002400971 2 6 0.021539979 -0.028650599 -0.002830449 3 1 -0.010104344 -0.007225996 0.021425751 4 1 -0.010556435 -0.004943459 -0.021915691 5 1 -0.016269304 -0.002613225 0.020517046 6 1 -0.015863106 -0.001885837 -0.019406434 7 6 0.000981577 0.009402110 0.000867541 8 6 -0.082407665 0.051501237 -0.016910636 9 1 0.003351580 -0.016004236 0.001171078 10 1 0.010945618 0.011472598 -0.001238293 11 1 -0.120631218 0.095830357 -0.036103369 12 6 0.125349375 -0.077782405 0.018695592 13 6 0.018027104 -0.030066868 -0.008919379 14 1 0.079883973 -0.051784467 0.026099066 15 1 0.011728522 0.010647774 0.002723120 16 1 -0.011993577 0.006779045 0.013424083 ------------------------------------------------------------------- Cartesian Forces: Max 0.125349375 RMS 0.039340737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.212706040 RMS 0.030506870 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00402 0.01236 0.01350 0.02183 Eigenvalues --- 0.02325 0.03069 0.03069 0.03341 0.03488 Eigenvalues --- 0.04366 0.05093 0.05819 0.08176 0.08545 Eigenvalues --- 0.09059 0.10271 0.11897 0.15815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17370 0.18911 Eigenvalues --- 0.19952 0.22221 0.27544 0.28402 0.30398 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33363 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.57926 0.60481 RFO step: Lambda=-2.02766120D-01 EMin= 2.32953241D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.05434603 RMS(Int)= 0.00488248 Iteration 2 RMS(Cart)= 0.00698148 RMS(Int)= 0.00077620 Iteration 3 RMS(Cart)= 0.00001560 RMS(Int)= 0.00077607 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.04793 0.00000 0.04206 0.04245 2.90397 R2 2.12055 -0.02417 0.00000 -0.02132 -0.02132 2.09923 R3 2.12055 -0.02373 0.00000 -0.02093 -0.02093 2.09962 R4 2.91018 0.00495 0.00000 0.00219 0.00176 2.91194 R5 2.12049 -0.02561 0.00000 -0.02259 -0.02259 2.09790 R6 2.12050 -0.02458 0.00000 -0.02168 -0.02168 2.09883 R7 2.91018 -0.02471 0.00000 -0.02107 -0.02031 2.88987 R8 2.50562 -0.01457 0.00000 -0.00917 -0.00993 2.49569 R9 2.07542 -0.01595 0.00000 -0.01341 -0.01341 2.06201 R10 2.07542 -0.01095 0.00000 -0.00920 -0.00920 2.06622 R11 2.07542 0.06196 0.00000 0.05274 0.05236 2.12778 R12 2.42504 0.21271 0.00000 0.24647 0.24670 2.67174 R13 2.50562 0.00141 0.00000 0.00079 0.00079 2.50641 R14 2.07542 -0.03095 0.00000 -0.02602 -0.02602 2.04939 R15 2.07542 -0.01584 0.00000 -0.01332 -0.01332 2.06211 R16 2.07542 -0.01826 0.00000 -0.01535 -0.01535 2.06006 A1 1.90927 -0.00694 0.00000 -0.00604 -0.00572 1.90355 A2 1.89327 -0.00557 0.00000 -0.00267 -0.00297 1.89030 A3 1.94790 0.03781 0.00000 0.04228 0.04247 1.99037 A4 1.88854 0.00193 0.00000 -0.00241 -0.00257 1.88597 A5 1.91361 -0.01726 0.00000 -0.02166 -0.02222 1.89139 A6 1.91020 -0.01081 0.00000 -0.01053 -0.01044 1.89976 A7 1.90927 -0.00348 0.00000 -0.00448 -0.00535 1.90392 A8 1.90922 0.00235 0.00000 0.00385 0.00394 1.91316 A9 1.94788 0.01306 0.00000 0.02012 0.02166 1.96954 A10 1.86847 0.00225 0.00000 0.00206 0.00221 1.87068 A11 1.91365 -0.00406 0.00000 -0.00625 -0.00631 1.90733 A12 1.91363 -0.01055 0.00000 -0.01604 -0.01701 1.89662 A13 2.14180 0.01081 0.00000 0.01114 0.01012 2.15192 A14 1.99956 -0.00166 0.00000 -0.00087 -0.00037 1.99919 A15 2.14183 -0.00915 0.00000 -0.01027 -0.00976 2.13207 A16 2.14180 0.00244 0.00000 0.00126 0.00175 2.14355 A17 2.14183 -0.02869 0.00000 -0.03241 -0.03340 2.10843 A18 1.99956 0.02625 0.00000 0.03115 0.03164 2.03119 A19 2.27406 0.02817 0.00000 0.03791 0.03782 2.31189 A20 2.11290 -0.06116 0.00000 -0.07904 -0.07889 2.03401 A21 2.14180 0.01174 0.00000 0.01002 0.00913 2.15093 A22 1.99956 -0.02331 0.00000 -0.02075 -0.01826 1.98130 A23 1.65242 0.02695 0.00000 0.03335 0.03399 1.68641 A24 0.92220 0.04524 0.00000 0.07604 0.07691 0.99911 A25 2.14183 0.01156 0.00000 0.01073 0.00823 2.15006 A26 2.14180 -0.00042 0.00000 -0.00053 -0.00053 2.14127 A27 2.14183 -0.00377 0.00000 -0.00473 -0.00474 2.13710 A28 1.99956 0.00419 0.00000 0.00526 0.00526 2.00482 D1 0.00004 -0.00406 0.00000 -0.00750 -0.00755 -0.00751 D2 2.04156 -0.00200 0.00000 -0.00538 -0.00571 2.03586 D3 -2.12082 -0.00514 0.00000 -0.00977 -0.01016 -2.13098 D4 -2.05648 0.00073 0.00000 0.00033 0.00041 -2.05607 D5 -0.01495 0.00279 0.00000 0.00245 0.00225 -0.01270 D6 2.10585 -0.00035 0.00000 -0.00194 -0.00220 2.10365 D7 2.12085 -0.00572 0.00000 -0.01117 -0.01160 2.10925 D8 -2.12080 -0.00367 0.00000 -0.00905 -0.00976 -2.13056 D9 0.00000 -0.00680 0.00000 -0.01344 -0.01421 -0.01421 D10 0.00000 -0.00005 0.00000 -0.00072 -0.00093 -0.00093 D11 -3.14157 0.00221 0.00000 0.00436 0.00435 -3.13722 D12 2.11830 0.00437 0.00000 0.00478 0.00426 2.12257 D13 -1.02327 0.00663 0.00000 0.00986 0.00954 -1.01373 D14 -2.09593 -0.01003 0.00000 -0.01735 -0.01761 -2.11354 D15 1.04569 -0.00777 0.00000 -0.01228 -0.01233 1.03336 D16 -0.00002 0.01091 0.00000 0.02237 0.02125 0.02122 D17 2.09440 -0.00017 0.00000 0.00021 -0.00002 2.09437 D18 -1.04718 -0.02145 0.00000 -0.04426 -0.04434 -1.09152 D19 -2.11834 0.00945 0.00000 0.01902 0.01803 -2.10031 D20 -0.02392 -0.00162 0.00000 -0.00315 -0.00324 -0.02716 D21 3.11769 -0.02291 0.00000 -0.04761 -0.04756 3.07013 D22 2.11822 0.01529 0.00000 0.02957 0.02871 2.14693 D23 -2.07054 0.00421 0.00000 0.00740 0.00744 -2.06310 D24 1.07107 -0.01707 0.00000 -0.03706 -0.03688 1.03419 D25 -3.14157 0.00274 0.00000 0.00584 0.00581 -3.13576 D26 0.00003 0.00520 0.00000 0.01070 0.01073 0.01075 D27 0.00000 0.00029 0.00000 0.00035 0.00014 0.00014 D28 -3.14159 0.00275 0.00000 0.00521 0.00506 -3.13653 D29 -0.00006 -0.00134 0.00000 -0.00204 -0.00242 -0.00249 D30 3.14154 0.00094 0.00000 0.00244 0.00219 -3.13946 D31 0.00006 -0.00742 0.00000 -0.01594 -0.01491 -0.01485 D32 -2.32165 -0.00629 0.00000 -0.00620 -0.00471 -2.32637 D33 1.72391 0.02467 0.00000 0.04682 0.04268 1.76659 D34 -3.14157 0.00828 0.00000 0.00562 0.00541 -3.13616 D35 0.00003 0.00649 0.00000 0.00212 0.00192 0.00195 D36 -0.83951 -0.04236 0.00000 -0.06474 -0.06483 -0.90434 D37 2.30209 -0.04416 0.00000 -0.06824 -0.06832 2.23377 D38 0.00000 0.03129 0.00000 0.05369 0.05398 0.05397 D39 -3.14159 0.02950 0.00000 0.05019 0.05048 -3.09111 Item Value Threshold Converged? Maximum Force 0.212706 0.000450 NO RMS Force 0.030507 0.000300 NO Maximum Displacement 0.233601 0.001800 NO RMS Displacement 0.060638 0.001200 NO Predicted change in Energy=-8.290063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.934805 -0.142586 0.006878 2 6 0 1.515589 -1.565227 -0.009555 3 1 0 1.302409 0.409732 -0.884093 4 1 0 1.310919 0.377448 0.913843 5 1 0 2.150896 -1.687576 -0.911706 6 1 0 2.170818 -1.710715 0.875348 7 6 0 -0.605337 -0.093281 0.007443 8 6 0 -1.365281 -1.173303 -0.006064 9 1 0 -1.026621 0.913253 0.014734 10 1 0 -2.457773 -1.129114 -0.010908 11 1 0 -0.906169 -2.201418 -0.008482 12 6 0 0.435366 -2.647666 -0.002040 13 6 0 0.301721 -3.548103 -0.966675 14 1 0 -0.183265 -2.635550 0.888617 15 1 0 -0.475745 -4.313714 -0.954551 16 1 0 0.960096 -3.577031 -1.835068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536713 0.000000 3 H 1.110863 2.170420 0.000000 4 H 1.111072 2.160681 1.798246 0.000000 5 H 2.170177 1.110162 2.262608 2.881409 0.000000 6 H 2.177383 1.110651 2.888955 2.258613 1.787315 7 C 1.540931 2.581713 2.165030 2.171447 3.314126 8 C 2.520505 2.907410 3.223896 3.226934 3.667175 9 H 2.227566 3.550533 2.546724 2.561167 4.209420 10 H 3.533149 3.997225 4.155655 4.162683 4.728970 11 H 2.761922 2.503927 3.530243 3.523735 3.228854 12 C 2.554397 1.529253 3.298100 3.279748 2.166174 13 C 3.598076 2.514230 4.083216 4.468196 2.623744 14 H 2.870961 2.199639 3.824065 3.363239 3.096470 15 H 4.506917 3.523153 5.047547 5.356310 3.714523 16 H 3.897283 2.772801 4.112883 4.828819 2.416742 6 7 8 9 10 6 H 0.000000 7 C 3.328120 0.000000 8 C 3.683707 1.320662 0.000000 9 H 4.224864 1.091166 2.113963 0.000000 10 H 4.748428 2.122454 1.093396 2.494016 0.000000 11 H 3.238795 2.129553 1.125971 3.117086 1.886086 12 C 2.158583 2.758267 2.327250 3.849394 3.267466 13 C 3.203524 3.702358 3.056361 4.757242 3.792072 14 H 2.529269 2.723554 2.082255 3.750857 2.872610 15 H 4.138650 4.330621 3.398982 5.344545 3.867890 16 H 3.506470 4.240512 3.811895 5.247043 4.582760 11 12 13 14 15 11 H 0.000000 12 C 1.413823 0.000000 13 C 2.047118 1.326336 0.000000 14 H 1.231198 1.084491 2.123693 0.000000 15 H 2.354167 2.124409 1.091219 2.509790 0.000000 16 H 2.951554 2.121097 1.090138 3.100342 1.838383 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 1.244943 -0.953017 -0.139093 2 6 0 -0.226751 -1.274621 0.164513 3 1 0 1.512185 -1.377717 -1.130167 4 1 0 1.876147 -1.448414 0.629441 5 1 0 -0.656800 -1.844109 -0.685899 6 1 0 -0.288514 -1.927224 1.061084 7 6 0 1.568270 0.553545 -0.153215 8 6 0 0.665924 1.490857 0.073426 9 1 0 2.610411 0.791453 -0.372271 10 1 0 0.902954 2.558113 0.056235 11 1 0 -0.402611 1.219328 0.302148 12 6 0 -1.069397 -0.022585 0.411427 13 6 0 -2.121485 0.303071 -0.327644 14 1 0 -0.750560 0.550236 1.275337 15 1 0 -2.713584 1.201585 -0.146397 16 1 0 -2.458653 -0.306749 -1.165998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3569747 3.1405558 2.1622454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5156003875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.571844997 A.U. after 12 cycles Convg = 0.8277D-08 -V/T = 2.0012 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 -0.004385468 0.023485924 0.003032068 2 6 0.013119070 -0.017565583 -0.004900969 3 1 -0.005900662 -0.005266360 0.015979241 4 1 -0.007337527 -0.002952111 -0.016298914 5 1 -0.010996018 -0.001699839 0.015062157 6 1 -0.011073941 0.000611688 -0.013660193 7 6 0.006483963 0.004437543 0.000384447 8 6 -0.042481493 0.004923005 -0.005731586 9 1 0.002388406 -0.010935645 0.000292807 10 1 0.010849129 0.007142014 -0.000735963 11 1 -0.090954072 0.089443078 -0.022065224 12 6 0.085264893 -0.054867597 0.007612059 13 6 0.010985590 -0.017271290 -0.000245080 14 1 0.043808501 -0.032670758 0.009673997 15 1 0.008879008 0.007514210 0.002842881 16 1 -0.008649381 0.005671721 0.008758272 ------------------------------------------------------------------- Cartesian Forces: Max 0.090954072 RMS 0.027208181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138307958 RMS 0.018901731 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.35D-02 DEPred=-8.29D-02 R= 8.86D-01 SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0179D+00 Trust test= 8.86D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08825103 RMS(Int)= 0.03057983 Iteration 2 RMS(Cart)= 0.03308923 RMS(Int)= 0.00820594 Iteration 3 RMS(Cart)= 0.00961795 RMS(Int)= 0.00422111 Iteration 4 RMS(Cart)= 0.00003736 RMS(Int)= 0.00422102 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00422102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90397 0.02656 0.08490 0.00000 0.08681 2.99077 R2 2.09923 -0.01739 -0.04264 0.00000 -0.04264 2.05659 R3 2.09962 -0.01717 -0.04186 0.00000 -0.04186 2.05776 R4 2.91194 -0.00253 0.00352 0.00000 0.00175 2.91369 R5 2.09790 -0.01835 -0.04518 0.00000 -0.04518 2.05272 R6 2.09883 -0.01750 -0.04335 0.00000 -0.04335 2.05547 R7 2.88987 -0.01400 -0.04062 0.00000 -0.03685 2.85302 R8 2.49569 -0.00778 -0.01986 0.00000 -0.02345 2.47224 R9 2.06201 -0.01101 -0.02682 0.00000 -0.02682 2.03518 R10 2.06622 -0.01055 -0.01841 0.00000 -0.01841 2.04781 R11 2.12778 0.00877 0.10472 0.00000 0.10272 2.23049 R12 2.67174 0.13831 0.49340 0.00000 0.49404 3.16578 R13 2.50641 -0.00662 0.00159 0.00000 0.00159 2.50800 R14 2.04939 -0.01741 -0.05205 0.00000 -0.05205 1.99734 R15 2.06211 -0.01157 -0.02664 0.00000 -0.02664 2.03547 R16 2.06006 -0.01235 -0.03071 0.00000 -0.03071 2.02936 A1 1.90355 -0.00311 -0.01144 0.00000 -0.00948 1.89407 A2 1.89030 -0.00190 -0.00595 0.00000 -0.00772 1.88258 A3 1.99037 0.01956 0.08494 0.00000 0.08584 2.07621 A4 1.88597 -0.00019 -0.00515 0.00000 -0.00618 1.87979 A5 1.89139 -0.00908 -0.04443 0.00000 -0.04724 1.84416 A6 1.89976 -0.00608 -0.02088 0.00000 -0.02071 1.87905 A7 1.90392 -0.00191 -0.01069 0.00000 -0.01522 1.88870 A8 1.91316 -0.00014 0.00788 0.00000 0.00873 1.92189 A9 1.96954 0.00912 0.04332 0.00000 0.05116 2.02070 A10 1.87068 0.00143 0.00442 0.00000 0.00506 1.87574 A11 1.90733 -0.00282 -0.01263 0.00000 -0.01297 1.89436 A12 1.89662 -0.00603 -0.03402 0.00000 -0.03916 1.85746 A13 2.15192 0.00862 0.02024 0.00000 0.01511 2.16703 A14 1.99919 -0.00224 -0.00074 0.00000 0.00181 2.00099 A15 2.13207 -0.00639 -0.01953 0.00000 -0.01703 2.11504 A16 2.14355 0.00055 0.00350 0.00000 0.00629 2.14984 A17 2.10843 -0.01674 -0.06680 0.00000 -0.07248 2.03595 A18 2.03119 0.01618 0.06328 0.00000 0.06610 2.09730 A19 2.31189 0.01829 0.07564 0.00000 0.07394 2.38582 A20 2.03401 -0.03897 -0.15778 0.00000 -0.15515 1.87886 A21 2.15093 0.00758 0.01827 0.00000 0.01380 2.16473 A22 1.98130 -0.00871 -0.03652 0.00000 -0.02403 1.95726 A23 1.68641 0.01847 0.06798 0.00000 0.07015 1.75655 A24 0.99911 0.02559 0.15382 0.00000 0.15715 1.15625 A25 2.15006 0.00064 0.01645 0.00000 0.00307 2.15313 A26 2.14127 -0.00075 -0.00106 0.00000 -0.00107 2.14019 A27 2.13710 -0.00295 -0.00947 0.00000 -0.00948 2.12762 A28 2.00482 0.00370 0.01052 0.00000 0.01051 2.01533 D1 -0.00751 -0.00235 -0.01510 0.00000 -0.01558 -0.02309 D2 2.03586 -0.00181 -0.01142 0.00000 -0.01337 2.02248 D3 -2.13098 -0.00349 -0.02032 0.00000 -0.02225 -2.15323 D4 -2.05607 0.00065 0.00081 0.00000 0.00109 -2.05499 D5 -0.01270 0.00119 0.00450 0.00000 0.00329 -0.00941 D6 2.10365 -0.00048 -0.00440 0.00000 -0.00558 2.09807 D7 2.10925 -0.00310 -0.02320 0.00000 -0.02545 2.08381 D8 -2.13056 -0.00256 -0.01951 0.00000 -0.02324 -2.15381 D9 -0.01421 -0.00423 -0.02842 0.00000 -0.03212 -0.04633 D10 -0.00093 -0.00037 -0.00186 0.00000 -0.00303 -0.00396 D11 -3.13722 0.00128 0.00869 0.00000 0.00847 -3.12875 D12 2.12257 0.00205 0.00853 0.00000 0.00549 2.12805 D13 -1.01373 0.00369 0.01908 0.00000 0.01698 -0.99674 D14 -2.11354 -0.00656 -0.03522 0.00000 -0.03656 -2.15010 D15 1.03336 -0.00492 -0.02466 0.00000 -0.02506 1.00829 D16 0.02122 0.00580 0.04249 0.00000 0.03596 0.05718 D17 2.09437 0.00098 -0.00005 0.00000 -0.00105 2.09332 D18 -1.09152 -0.01116 -0.08869 0.00000 -0.08914 -1.18065 D19 -2.10031 0.00413 0.03606 0.00000 0.03037 -2.06994 D20 -0.02716 -0.00068 -0.00648 0.00000 -0.00664 -0.03380 D21 3.07013 -0.01283 -0.09512 0.00000 -0.09472 2.97541 D22 2.14693 0.00737 0.05742 0.00000 0.05213 2.19906 D23 -2.06310 0.00255 0.01488 0.00000 0.01512 -2.04798 D24 1.03419 -0.00959 -0.07376 0.00000 -0.07297 0.96122 D25 -3.13576 0.00205 0.01162 0.00000 0.01112 -3.12464 D26 0.01075 0.00218 0.02145 0.00000 0.02098 0.03173 D27 0.00014 0.00030 0.00028 0.00000 -0.00103 -0.00089 D28 -3.13653 0.00043 0.01011 0.00000 0.00883 -3.12771 D29 -0.00249 0.00082 -0.00485 0.00000 -0.00715 -0.00964 D30 -3.13946 0.00099 0.00437 0.00000 0.00253 -3.13693 D31 -0.01485 -0.00519 -0.02982 0.00000 -0.02381 -0.03866 D32 -2.32637 -0.00538 -0.00943 0.00000 -0.00038 -2.32674 D33 1.76659 0.01499 0.08536 0.00000 0.06199 1.82858 D34 -3.13616 0.00461 0.01083 0.00000 0.00971 -3.12645 D35 0.00195 0.00325 0.00384 0.00000 0.00272 0.00466 D36 -0.90434 -0.02658 -0.12965 0.00000 -0.12867 -1.03301 D37 2.23377 -0.02794 -0.13665 0.00000 -0.13567 2.09810 D38 0.05397 0.01812 0.10795 0.00000 0.10809 0.16206 D39 -3.09111 0.01676 0.10096 0.00000 0.10110 -2.99001 Item Value Threshold Converged? Maximum Force 0.138308 0.000450 NO RMS Force 0.018902 0.000300 NO Maximum Displacement 0.480071 0.001800 NO RMS Displacement 0.124090 0.001200 NO Predicted change in Energy=-4.217013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882032 -0.154899 0.019772 2 6 0 1.505473 -1.608801 -0.027894 3 1 0 1.231540 0.399790 -0.848885 4 1 0 1.266197 0.344325 0.907992 5 1 0 2.105935 -1.691374 -0.929323 6 1 0 2.168491 -1.759545 0.821101 7 6 0 -0.652043 -0.000195 0.022823 8 6 0 -1.491576 -1.002791 -0.016082 9 1 0 -1.000696 1.018565 0.043770 10 1 0 -2.567606 -0.875071 -0.028614 11 1 0 -1.022746 -2.085995 -0.022181 12 6 0 0.515772 -2.748666 -0.004302 13 6 0 0.403542 -3.654884 -0.967406 14 1 0 0.011162 -2.819025 0.921742 15 1 0 -0.320525 -4.451614 -0.933579 16 1 0 1.027474 -3.634671 -1.841213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582650 0.000000 3 H 1.088302 2.187122 0.000000 4 H 1.088918 2.178953 1.758095 0.000000 5 H 2.181622 1.086254 2.268040 2.867919 0.000000 6 H 2.207259 1.087708 2.886080 2.290841 1.752868 7 C 1.541859 2.691664 2.113705 2.140529 3.372405 8 C 2.520758 3.057726 3.174296 3.205300 3.774949 9 H 2.218616 3.631676 2.482457 2.517992 4.235781 10 H 3.524343 4.138638 4.090431 4.130642 4.829038 11 H 2.712761 2.572865 3.456063 3.465680 3.281353 12 C 2.619609 1.509754 3.337427 3.310893 2.121827 13 C 3.667883 2.506670 4.140050 4.500552 2.599031 14 H 2.944407 2.144625 3.871074 3.403246 3.014318 15 H 4.562541 3.498017 5.094331 5.376812 3.675139 16 H 3.948827 2.760573 4.159716 4.842265 2.402296 6 7 8 9 10 6 H 0.000000 7 C 3.418768 0.000000 8 C 3.830097 1.308254 0.000000 9 H 4.285544 1.076973 2.080968 0.000000 10 H 4.892333 2.106522 1.083655 2.458924 0.000000 11 H 3.316879 2.118964 1.180327 3.105340 1.962899 12 C 2.095503 2.986406 2.660388 4.061283 3.608069 13 C 3.147398 3.930848 3.395599 4.983522 4.175693 14 H 2.405555 3.032111 2.537014 4.064700 3.366330 15 H 4.064645 4.565057 3.756001 5.598277 4.319722 16 H 3.450498 4.416427 4.074741 5.414725 4.881138 11 12 13 14 15 11 H 0.000000 12 C 1.675258 0.000000 13 C 2.321456 1.327176 0.000000 14 H 1.580281 1.056948 2.102737 0.000000 15 H 2.630573 2.112577 1.077124 2.493508 0.000000 16 H 3.148122 2.102638 1.073889 3.054847 1.818872 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 1.117084 -1.058584 -0.121865 2 6 0 -0.436449 -1.217595 0.135096 3 1 0 1.352316 -1.487070 -1.094216 4 1 0 1.641952 -1.642175 0.632906 5 1 0 -0.877700 -1.693607 -0.735914 6 1 0 -0.609723 -1.870995 0.987242 7 6 0 1.731412 0.355579 -0.130535 8 6 0 1.047614 1.454745 0.058624 9 1 0 2.790486 0.384029 -0.323991 10 1 0 1.493452 2.442133 0.034089 11 1 0 -0.105260 1.329819 0.278731 12 6 0 -1.189500 0.060243 0.416883 13 6 0 -2.191406 0.511450 -0.327425 14 1 0 -0.914998 0.488375 1.343430 15 1 0 -2.704403 1.433993 -0.113079 16 1 0 -2.538652 -0.019527 -1.193866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4042442 2.7742553 1.9857985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8875345252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.636191545 A.U. after 13 cycles Convg = 0.3421D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006342378 0.002913265 0.003576800 2 6 -0.003713083 0.002300366 -0.007744217 3 1 0.003400473 -0.000775574 0.003767224 4 1 -0.000375514 0.001450739 -0.003968631 5 1 -0.000531864 0.000356118 0.002429907 6 1 -0.000464044 0.005809091 -0.001254743 7 6 0.016238828 -0.001761599 0.000393373 8 6 0.002579572 -0.050292082 0.002276567 9 1 0.001369980 0.000124204 -0.000251063 10 1 0.007605827 -0.000942690 -0.000201590 11 1 -0.061063048 0.076927669 -0.009416604 12 6 0.042464439 -0.027674871 -0.012782880 13 6 0.001630497 0.000548212 0.010518356 14 1 -0.003733846 -0.013611169 0.010816695 15 1 0.003729829 -0.000177146 0.003757160 16 1 -0.002795667 0.004805466 -0.001916353 ------------------------------------------------------------------- Cartesian Forces: Max 0.076927669 RMS 0.018289219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050835499 RMS 0.008827482 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00422 0.01115 0.01332 0.02221 Eigenvalues --- 0.02682 0.03064 0.03069 0.03084 0.03193 Eigenvalues --- 0.04991 0.05093 0.05582 0.08821 0.09826 Eigenvalues --- 0.10263 0.10710 0.12619 0.15207 0.15852 Eigenvalues --- 0.15999 0.16000 0.16010 0.16676 0.18143 Eigenvalues --- 0.19425 0.22532 0.27890 0.28366 0.30377 Eigenvalues --- 0.31319 0.31348 0.31350 0.31350 0.33766 Eigenvalues --- 0.33801 0.33875 0.33875 0.33875 0.37742 Eigenvalues --- 0.58555 0.60556 RFO step: Lambda=-3.26182871D-02 EMin= 2.33358033D-03 Quartic linear search produced a step of 0.59570. Iteration 1 RMS(Cart)= 0.06549478 RMS(Int)= 0.02580983 Iteration 2 RMS(Cart)= 0.03278361 RMS(Int)= 0.00450441 Iteration 3 RMS(Cart)= 0.00343291 RMS(Int)= 0.00373378 Iteration 4 RMS(Cart)= 0.00000729 RMS(Int)= 0.00373377 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00373377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99077 -0.00469 0.05171 -0.04445 0.00836 2.99913 R2 2.05659 -0.00231 -0.02540 0.00860 -0.01680 2.03979 R3 2.05776 -0.00270 -0.02494 0.00663 -0.01831 2.03945 R4 2.91369 -0.00948 0.00104 -0.04034 -0.04070 2.87299 R5 2.05272 -0.00234 -0.02691 0.00948 -0.01744 2.03528 R6 2.05547 -0.00207 -0.02583 0.00971 -0.01611 2.03936 R7 2.85302 0.00487 -0.02195 0.04035 0.02115 2.87417 R8 2.47224 0.00928 -0.01397 0.02611 0.00965 2.48189 R9 2.03518 -0.00033 -0.01598 0.00975 -0.00623 2.02895 R10 2.04781 -0.00766 -0.01097 -0.02002 -0.03099 2.01683 R11 2.23049 -0.05013 0.06119 -0.20402 -0.14407 2.08643 R12 3.16578 0.05084 0.29430 0.15223 0.44699 3.61277 R13 2.50800 -0.01272 0.00095 -0.02506 -0.02411 2.48389 R14 1.99734 0.01217 -0.03101 0.06678 0.03577 2.03311 R15 2.03547 -0.00226 -0.01587 0.00253 -0.01334 2.02213 R16 2.02936 0.00003 -0.01829 0.01248 -0.00582 2.02354 A1 1.89407 -0.00087 -0.00565 -0.01540 -0.01973 1.87434 A2 1.88258 0.00208 -0.00460 0.01690 0.01095 1.89353 A3 2.07621 -0.00279 0.05113 -0.02913 0.02178 2.09799 A4 1.87979 -0.00218 -0.00368 -0.02443 -0.02857 1.85121 A5 1.84416 0.00265 -0.02814 0.03760 0.00792 1.85207 A6 1.87905 0.00099 -0.01234 0.01317 0.00134 1.88039 A7 1.88870 -0.00105 -0.00907 -0.00532 -0.01861 1.87009 A8 1.92189 -0.00500 0.00520 -0.05762 -0.05233 1.86956 A9 2.02070 0.00429 0.03048 0.02606 0.06190 2.08260 A10 1.87574 0.00052 0.00301 -0.00480 -0.00211 1.87364 A11 1.89436 -0.00039 -0.00773 0.00865 0.00071 1.89507 A12 1.85746 0.00151 -0.02333 0.03197 0.00623 1.86369 A13 2.16703 0.00690 0.00900 0.02877 0.03376 2.20079 A14 2.00099 -0.00480 0.00108 -0.02828 -0.02522 1.97577 A15 2.11504 -0.00211 -0.01014 -0.00059 -0.00884 2.10620 A16 2.14984 -0.00001 0.00375 0.00238 0.00816 2.15801 A17 2.03595 0.00016 -0.04318 0.02173 -0.02565 2.01031 A18 2.09730 -0.00013 0.03938 -0.02383 0.01758 2.11487 A19 2.38582 0.00257 0.04404 -0.00837 0.03387 2.41969 A20 1.87886 -0.01123 -0.09242 -0.04050 -0.12983 1.74902 A21 2.16473 0.00191 0.00822 -0.00672 -0.00231 2.16241 A22 1.95726 0.00479 -0.01432 0.07136 0.06642 2.02368 A23 1.75655 0.00612 0.04179 0.01865 0.06176 1.81831 A24 1.15625 0.00529 0.09361 0.04387 0.14546 1.30172 A25 2.15313 -0.00697 0.00183 -0.06814 -0.07674 2.07639 A26 2.14019 -0.00142 -0.00064 -0.00967 -0.01035 2.12984 A27 2.12762 -0.00129 -0.00565 -0.00506 -0.01075 2.11687 A28 2.01533 0.00270 0.00626 0.01463 0.02086 2.03619 D1 -0.02309 -0.00039 -0.00928 -0.00755 -0.01752 -0.04061 D2 2.02248 -0.00317 -0.00797 -0.04858 -0.05708 1.96540 D3 -2.15323 -0.00202 -0.01325 -0.03273 -0.04748 -2.20070 D4 -2.05499 0.00152 0.00065 0.02032 0.02052 -2.03447 D5 -0.00941 -0.00125 0.00196 -0.02071 -0.01904 -0.02845 D6 2.09807 -0.00011 -0.00333 -0.00486 -0.00944 2.08862 D7 2.08381 0.00045 -0.01516 0.00931 -0.00803 2.07577 D8 -2.15381 -0.00233 -0.01385 -0.03172 -0.04759 -2.20140 D9 -0.04633 -0.00119 -0.01913 -0.01587 -0.03799 -0.08432 D10 -0.00396 -0.00024 -0.00180 -0.00051 -0.00340 -0.00736 D11 -3.12875 0.00064 0.00505 0.00639 0.01090 -3.11785 D12 2.12805 -0.00109 0.00327 -0.00955 -0.00812 2.11993 D13 -0.99674 -0.00021 0.01012 -0.00265 0.00619 -0.99056 D14 -2.15010 -0.00186 -0.02178 -0.01341 -0.03642 -2.18652 D15 1.00829 -0.00098 -0.01493 -0.00651 -0.02211 0.98618 D16 0.05718 0.00196 0.02142 0.03090 0.04624 0.10343 D17 2.09332 0.00154 -0.00062 0.01511 0.01539 2.10871 D18 -1.18065 -0.00118 -0.05310 -0.01824 -0.07233 -1.25298 D19 -2.06994 0.00067 0.01809 0.01303 0.02547 -2.04447 D20 -0.03380 0.00024 -0.00395 -0.00275 -0.00538 -0.03918 D21 2.97541 -0.00248 -0.05643 -0.03610 -0.09310 2.88231 D22 2.19906 -0.00052 0.03105 -0.00194 0.02438 2.22344 D23 -2.04798 -0.00094 0.00901 -0.01772 -0.00648 -2.05446 D24 0.96122 -0.00366 -0.04347 -0.05108 -0.09420 0.86703 D25 -3.12464 0.00128 0.00663 0.01262 0.01870 -3.10593 D26 0.03173 -0.00031 0.01250 -0.00844 0.00345 0.03518 D27 -0.00089 0.00033 -0.00061 0.00507 0.00330 0.00241 D28 -3.12771 -0.00126 0.00526 -0.01599 -0.01195 -3.13965 D29 -0.00964 0.00268 -0.00426 0.04083 0.03475 0.02511 D30 -3.13693 0.00114 0.00151 0.02022 0.01998 -3.11695 D31 -0.03866 -0.00338 -0.01418 -0.05218 -0.06073 -0.09939 D32 -2.32674 -0.00330 -0.00022 -0.03388 -0.02501 -2.35176 D33 1.82858 0.00706 0.03693 0.05045 0.06695 1.89553 D34 -3.12645 -0.00030 0.00578 -0.04758 -0.04093 3.11581 D35 0.00466 -0.00102 0.00162 -0.05948 -0.05699 -0.05233 D36 -1.03301 -0.00887 -0.07665 -0.08979 -0.16284 -1.19585 D37 2.09810 -0.00959 -0.08082 -0.10169 -0.17891 1.91919 D38 0.16206 0.00175 0.06439 -0.02145 0.03848 0.20054 D39 -2.99001 0.00104 0.06022 -0.03335 0.02241 -2.96760 Item Value Threshold Converged? Maximum Force 0.050835 0.000450 NO RMS Force 0.008827 0.000300 NO Maximum Displacement 0.400814 0.001800 NO RMS Displacement 0.091114 0.001200 NO Predicted change in Energy=-1.432389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855265 -0.159223 0.029230 2 6 0 1.472585 -1.619267 -0.048123 3 1 0 1.224156 0.392554 -0.821998 4 1 0 1.254326 0.335359 0.901513 5 1 0 2.056789 -1.669584 -0.951539 6 1 0 2.154524 -1.720207 0.782179 7 6 0 -0.652677 0.034261 0.036301 8 6 0 -1.555238 -0.917870 -0.024877 9 1 0 -0.946588 1.066444 0.067841 10 1 0 -2.606515 -0.735427 -0.048769 11 1 0 -1.152807 -1.945666 -0.051344 12 6 0 0.544791 -2.823619 -0.003288 13 6 0 0.467926 -3.725637 -0.956257 14 1 0 0.088424 -3.031126 0.948649 15 1 0 -0.179353 -4.574604 -0.883272 16 1 0 1.036819 -3.631240 -1.858525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.587072 0.000000 3 H 1.079410 2.169798 0.000000 4 H 1.079230 2.184035 1.724724 0.000000 5 H 2.164892 1.077026 2.227661 2.845619 0.000000 6 H 2.166028 1.079181 2.811179 2.247209 1.737208 7 C 1.520321 2.694072 2.094649 2.115635 3.349645 8 C 2.527647 3.108088 3.174530 3.212854 3.804013 9 H 2.179547 3.616475 2.440916 2.464451 4.188707 10 H 3.510274 4.173756 4.067464 4.117732 4.840873 11 H 2.688908 2.645606 3.422153 3.450406 3.344859 12 C 2.682622 1.520946 3.387565 3.361733 2.125351 13 C 3.720286 2.504164 4.189201 4.534470 2.598434 14 H 3.111464 2.214228 4.018292 3.562972 3.055973 15 H 4.625872 3.487175 5.162000 5.417437 3.666624 16 H 3.956196 2.741438 4.159375 4.837254 2.389782 6 7 8 9 10 6 H 0.000000 7 C 3.393357 0.000000 8 C 3.880389 1.313359 0.000000 9 H 4.229965 1.073676 2.077631 0.000000 10 H 4.932318 2.101700 1.067259 2.452691 0.000000 11 H 3.418192 2.043997 1.104090 3.021512 1.891547 12 C 2.103739 3.098867 2.835925 4.166757 3.780655 13 C 3.144602 4.046944 3.583883 5.100360 4.383729 14 H 2.452549 3.283018 2.848724 4.317077 3.678013 15 H 4.045775 4.723482 4.000200 5.771888 4.618094 16 H 3.445959 4.458774 4.176530 5.450966 4.993479 11 12 13 14 15 11 H 0.000000 12 C 1.911793 0.000000 13 C 2.571759 1.314418 0.000000 14 H 1.928436 1.075878 2.062773 0.000000 15 H 2.924215 2.089188 1.070066 2.410386 0.000000 16 H 3.301746 2.082366 1.070812 3.023213 1.822122 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 1.095303 -1.070809 -0.100289 2 6 0 -0.473907 -1.172015 0.114507 3 1 0 1.320745 -1.527102 -1.052181 4 1 0 1.582857 -1.679545 0.645680 5 1 0 -0.886261 -1.631377 -0.768067 6 1 0 -0.638771 -1.850458 0.937408 7 6 0 1.779985 0.286573 -0.110250 8 6 0 1.191472 1.451158 0.039098 9 1 0 2.837281 0.225767 -0.286910 10 1 0 1.707275 2.384417 -0.005816 11 1 0 0.102862 1.407873 0.218176 12 6 0 -1.266849 0.089464 0.419778 13 6 0 -2.253629 0.533585 -0.326355 14 1 0 -1.126170 0.508072 1.400844 15 1 0 -2.807038 1.413050 -0.070775 16 1 0 -2.527034 0.041570 -1.237294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5017746 2.5906035 1.9002865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0167245108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.662397239 A.U. after 12 cycles Convg = 0.4239D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004994490 -0.007474545 0.000016932 2 6 -0.009943784 0.005309914 0.000642386 3 1 0.003500349 0.002533928 -0.003125424 4 1 0.001876262 0.001574513 0.003926979 5 1 0.002093251 -0.002113563 -0.003477070 6 1 0.003793428 0.000200323 0.002498908 7 6 0.001589250 -0.000102558 -0.001327721 8 6 0.018863282 -0.021660372 0.001864146 9 1 -0.001297986 0.002780355 0.000288541 10 1 -0.003154824 -0.000071622 0.000481988 11 1 -0.031714558 0.027660146 -0.004212421 12 6 0.024884546 -0.010635346 0.009843872 13 6 -0.000304367 0.001213832 -0.003304327 14 1 -0.004649854 0.003638081 -0.001363210 15 1 0.001761690 -0.004423112 0.002057522 16 1 -0.002302194 0.001570025 -0.004811099 ------------------------------------------------------------------- Cartesian Forces: Max 0.031714558 RMS 0.008987423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022398465 RMS 0.003820203 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.62D-02 DEPred=-1.43D-02 R= 1.83D+00 SS= 1.41D+00 RLast= 6.39D-01 DXNew= 8.4853D-01 1.9164D+00 Trust test= 1.83D+00 RLast= 6.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00429 0.01087 0.01348 0.02212 Eigenvalues --- 0.02777 0.02912 0.02979 0.03058 0.03074 Eigenvalues --- 0.04840 0.04902 0.05498 0.07999 0.09528 Eigenvalues --- 0.10495 0.10570 0.11548 0.12857 0.14705 Eigenvalues --- 0.15996 0.16002 0.16045 0.16076 0.18378 Eigenvalues --- 0.19785 0.22480 0.27982 0.28344 0.30383 Eigenvalues --- 0.31347 0.31348 0.31350 0.31870 0.33619 Eigenvalues --- 0.33874 0.33874 0.33875 0.34241 0.38548 Eigenvalues --- 0.58703 0.61655 RFO step: Lambda=-6.64479878D-03 EMin= 2.35532920D-03 Quartic linear search produced a step of 0.48277. Iteration 1 RMS(Cart)= 0.04553911 RMS(Int)= 0.01196578 Iteration 2 RMS(Cart)= 0.01648598 RMS(Int)= 0.00141860 Iteration 3 RMS(Cart)= 0.00007055 RMS(Int)= 0.00141772 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00141772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99913 -0.00439 0.00403 -0.00696 -0.00246 2.99667 R2 2.03979 0.00496 -0.00811 0.02239 0.01428 2.05407 R3 2.03945 0.00459 -0.00884 0.02119 0.01235 2.05180 R4 2.87299 -0.00167 -0.01965 0.00280 -0.01730 2.85569 R5 2.03528 0.00415 -0.00842 0.01852 0.01011 2.04539 R6 2.03936 0.00430 -0.00778 0.01904 0.01126 2.05062 R7 2.87417 -0.00170 0.01021 -0.01471 -0.00341 2.87077 R8 2.48189 0.00144 0.00466 -0.00473 -0.00098 2.48091 R9 2.02895 0.00304 -0.00301 0.01144 0.00843 2.03738 R10 2.01683 0.00308 -0.01496 0.01982 0.00486 2.02169 R11 2.08643 -0.02240 -0.06955 -0.03741 -0.10749 1.97894 R12 3.61277 0.01966 0.21579 0.09733 0.31314 3.92590 R13 2.48389 0.00557 -0.01164 0.02115 0.00951 2.49340 R14 2.03311 0.00006 0.01727 -0.01588 0.00139 2.03451 R15 2.02213 0.00258 -0.00644 0.01150 0.00507 2.02720 R16 2.02354 0.00297 -0.00281 0.01050 0.00770 2.03124 A1 1.87434 -0.00039 -0.00953 0.00091 -0.00799 1.86634 A2 1.89353 -0.00041 0.00529 -0.01699 -0.01271 1.88082 A3 2.09799 -0.00069 0.01051 0.00835 0.01863 2.11661 A4 1.85121 -0.00027 -0.01379 0.00123 -0.01269 1.83852 A5 1.85207 0.00114 0.00382 0.00879 0.01182 1.86389 A6 1.88039 0.00068 0.00064 -0.00220 -0.00077 1.87962 A7 1.87009 0.00106 -0.00899 0.01518 0.00462 1.87471 A8 1.86956 -0.00078 -0.02526 0.00821 -0.01722 1.85234 A9 2.08260 0.00112 0.02989 0.01331 0.04487 2.12747 A10 1.87364 -0.00021 -0.00102 -0.01020 -0.01157 1.86206 A11 1.89507 -0.00155 0.00034 -0.02264 -0.02237 1.87270 A12 1.86369 0.00026 0.00301 -0.00607 -0.00395 1.85974 A13 2.20079 -0.00020 0.01630 -0.01548 -0.00092 2.19988 A14 1.97577 0.00060 -0.01218 0.01608 0.00463 1.98041 A15 2.10620 -0.00039 -0.00427 0.00023 -0.00333 2.10288 A16 2.15801 -0.00230 0.00394 -0.01485 -0.01001 2.14800 A17 2.01031 0.00579 -0.01238 0.03487 0.02065 2.03095 A18 2.11487 -0.00348 0.00849 -0.02002 -0.01064 2.10424 A19 2.41969 -0.00492 0.01635 -0.03135 -0.01618 2.40350 A20 1.74902 -0.00111 -0.06268 -0.01265 -0.07462 1.67440 A21 2.16241 -0.00037 -0.00112 -0.00574 -0.00879 2.15362 A22 2.02368 -0.00023 0.03207 -0.01509 0.01966 2.04335 A23 1.81831 0.00023 0.02981 -0.03019 -0.00143 1.81689 A24 1.30172 -0.00068 0.07023 -0.02573 0.04824 1.34996 A25 2.07639 0.00097 -0.03705 0.03685 -0.00315 2.07324 A26 2.12984 -0.00068 -0.00500 -0.00316 -0.00818 2.12166 A27 2.11687 0.00153 -0.00519 0.01540 0.01019 2.12706 A28 2.03619 -0.00085 0.01007 -0.01218 -0.00213 2.03406 D1 -0.04061 -0.00103 -0.00846 -0.04465 -0.05336 -0.09397 D2 1.96540 -0.00114 -0.02756 -0.04511 -0.07269 1.89272 D3 -2.20070 -0.00067 -0.02292 -0.03700 -0.06112 -2.26182 D4 -2.03447 -0.00031 0.00991 -0.03815 -0.02866 -2.06313 D5 -0.02845 -0.00042 -0.00919 -0.03861 -0.04799 -0.07645 D6 2.08862 0.00005 -0.00456 -0.03050 -0.03642 2.05220 D7 2.07577 -0.00032 -0.00388 -0.02587 -0.03057 2.04521 D8 -2.20140 -0.00043 -0.02298 -0.02633 -0.04989 -2.25129 D9 -0.08432 0.00004 -0.01834 -0.01822 -0.03832 -0.12264 D10 -0.00736 -0.00011 -0.00164 0.00927 0.00612 -0.00124 D11 -3.11785 -0.00034 0.00526 -0.02147 -0.01748 -3.13533 D12 2.11993 -0.00015 -0.00392 0.02397 0.01917 2.13910 D13 -0.99056 -0.00038 0.00299 -0.00677 -0.00443 -0.99499 D14 -2.18652 0.00039 -0.01758 0.02853 0.00987 -2.17665 D15 0.98618 0.00015 -0.01068 -0.00220 -0.01373 0.97245 D16 0.10343 0.00016 0.02233 0.02523 0.04473 0.14815 D17 2.10871 -0.00064 0.00743 -0.02762 -0.01946 2.08925 D18 -1.25298 0.00144 -0.03492 0.06091 0.02577 -1.22722 D19 -2.04447 -0.00077 0.01230 0.01421 0.02384 -2.02062 D20 -0.03918 -0.00157 -0.00260 -0.03865 -0.04034 -0.07952 D21 2.88231 0.00051 -0.04495 0.04988 0.00489 2.88719 D22 2.22344 0.00011 0.01177 0.04041 0.04987 2.27331 D23 -2.05446 -0.00069 -0.00313 -0.01245 -0.01431 -2.06878 D24 0.86703 0.00139 -0.04548 0.07608 0.03091 0.89794 D25 -3.10593 -0.00028 0.00903 -0.03086 -0.02231 -3.12824 D26 0.03518 -0.00042 0.00167 -0.02272 -0.02244 0.01274 D27 0.00241 -0.00001 0.00160 0.00221 0.00295 0.00536 D28 -3.13965 -0.00015 -0.00577 0.01035 0.00282 -3.13684 D29 0.02511 0.00083 0.01677 0.04724 0.06356 0.08867 D30 -3.11695 0.00069 0.00964 0.05516 0.06343 -3.05352 D31 -0.09939 -0.00068 -0.02932 -0.04997 -0.07634 -0.17573 D32 -2.35176 0.00016 -0.01208 -0.02439 -0.03410 -2.38586 D33 1.89553 -0.00072 0.03232 -0.06475 -0.03856 1.85697 D34 3.11581 -0.00142 -0.01976 -0.03976 -0.05913 3.05668 D35 -0.05233 -0.00146 -0.02751 -0.03703 -0.06416 -0.11649 D36 -1.19585 -0.00290 -0.07862 -0.08503 -0.16218 -1.35803 D37 1.91919 -0.00294 -0.08637 -0.08230 -0.16721 1.75198 D38 0.20054 -0.00341 0.01858 -0.12449 -0.10776 0.09279 D39 -2.96760 -0.00345 0.01082 -0.12176 -0.11278 -3.08039 Item Value Threshold Converged? Maximum Force 0.022398 0.000450 NO RMS Force 0.003820 0.000300 NO Maximum Displacement 0.230862 0.001800 NO RMS Displacement 0.056310 0.001200 NO Predicted change in Energy=-5.604487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837051 -0.166949 0.033122 2 6 0 1.450170 -1.626932 -0.051720 3 1 0 1.241193 0.395330 -0.804736 4 1 0 1.240446 0.310657 0.920844 5 1 0 2.021378 -1.685549 -0.969227 6 1 0 2.161926 -1.702896 0.763855 7 6 0 -0.657312 0.057761 0.029516 8 6 0 -1.578547 -0.874877 -0.041629 9 1 0 -0.935233 1.097947 0.085651 10 1 0 -2.626632 -0.660549 -0.052501 11 1 0 -1.236684 -1.863573 -0.089134 12 6 0 0.578194 -2.868965 0.017631 13 6 0 0.508295 -3.762201 -0.950973 14 1 0 0.125696 -3.097616 0.967402 15 1 0 -0.057186 -4.667093 -0.840575 16 1 0 0.989674 -3.609346 -1.899806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585769 0.000000 3 H 1.086965 2.168005 0.000000 4 H 1.085765 2.178100 1.727656 0.000000 5 H 2.171055 1.082374 2.228408 2.857807 0.000000 6 H 2.156015 1.085140 2.776829 2.219948 1.738858 7 C 1.511168 2.699310 2.101012 2.111849 3.348432 8 C 2.518306 3.120707 3.185387 3.206020 3.804876 9 H 2.178006 3.624084 2.454239 2.459868 4.195494 10 H 3.499725 4.189775 4.079315 4.104258 4.847165 11 H 2.682137 2.697515 3.428498 3.447246 3.379530 12 C 2.714432 1.519144 3.430958 3.371108 2.111194 13 C 3.741972 2.501031 4.224166 4.541796 2.569481 14 H 3.157169 2.226152 4.072527 3.586246 3.055826 15 H 4.670579 3.483819 5.226394 5.437319 3.636837 16 H 3.950899 2.749080 4.159311 4.835843 2.373053 6 7 8 9 10 6 H 0.000000 7 C 3.404008 0.000000 8 C 3.914787 1.312839 0.000000 9 H 4.230494 1.078137 2.078963 0.000000 10 H 4.968221 2.097836 1.069831 2.443814 0.000000 11 H 3.507700 2.010292 1.047209 2.981949 1.838631 12 C 2.103515 3.176844 2.937929 4.246349 3.892676 13 C 3.148947 4.112433 3.676745 5.174881 4.500585 14 H 2.476471 3.383657 2.977105 4.416537 3.815076 15 H 4.035482 4.841637 4.163383 5.904621 4.824470 16 H 3.479054 4.458982 4.186395 5.459479 5.018527 11 12 13 14 15 11 H 0.000000 12 C 2.077497 0.000000 13 C 2.718916 1.319450 0.000000 14 H 2.120191 1.076615 2.065966 0.000000 15 H 3.132986 2.091289 1.072747 2.401142 0.000000 16 H 3.359007 2.096198 1.074884 3.037961 1.826669 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 1.080218 -1.070621 -0.093860 2 6 0 -0.492035 -1.140827 0.100447 3 1 0 1.304959 -1.562389 -1.036807 4 1 0 1.536523 -1.692485 0.670310 5 1 0 -0.910845 -1.570739 -0.800279 6 1 0 -0.665680 -1.856649 0.897301 7 6 0 1.810830 0.252134 -0.106295 8 6 0 1.264460 1.437734 0.032918 9 1 0 2.874433 0.153817 -0.252790 10 1 0 1.827519 2.346967 0.004671 11 1 0 0.227271 1.457917 0.176017 12 6 0 -1.314875 0.090751 0.438005 13 6 0 -2.284748 0.549094 -0.330250 14 1 0 -1.195977 0.504128 1.424962 15 1 0 -2.898021 1.375497 -0.027362 16 1 0 -2.483279 0.134339 -1.301816 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5747775 2.4904969 1.8584011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9203841039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.669097951 A.U. after 11 cycles Convg = 0.7652D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003029246 -0.002480714 0.000038170 2 6 -0.001633217 0.003933426 -0.000540218 3 1 0.000715764 -0.000116080 0.000425600 4 1 -0.000634505 -0.000030394 0.000755757 5 1 0.000203038 0.000030709 -0.000512571 6 1 0.001325798 -0.000542890 -0.000666234 7 6 -0.001800017 0.002737696 0.000110030 8 6 0.002803497 0.014632220 0.002081454 9 1 -0.000046517 -0.000484206 -0.000254569 10 1 -0.001456872 -0.000195611 0.000192040 11 1 -0.010748516 -0.015824580 -0.004083137 12 6 0.012334886 -0.007695139 0.002189012 13 6 -0.002316217 0.003835079 0.000651527 14 1 -0.002069735 0.003424429 -0.000720994 15 1 0.000762179 -0.001147725 0.000125057 16 1 -0.000468811 -0.000076220 0.000209075 ------------------------------------------------------------------- Cartesian Forces: Max 0.015824580 RMS 0.004367905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014772099 RMS 0.002328607 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.70D-03 DEPred=-5.60D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.4270D+00 1.5268D+00 Trust test= 1.20D+00 RLast= 5.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00425 0.01094 0.01351 0.02195 Eigenvalues --- 0.02451 0.02740 0.02899 0.03065 0.03094 Eigenvalues --- 0.04726 0.04819 0.05426 0.06664 0.09982 Eigenvalues --- 0.10700 0.10902 0.11596 0.13017 0.14378 Eigenvalues --- 0.16000 0.16007 0.16045 0.16093 0.18437 Eigenvalues --- 0.19144 0.22405 0.28038 0.28400 0.30448 Eigenvalues --- 0.31347 0.31350 0.31351 0.31765 0.33870 Eigenvalues --- 0.33874 0.33875 0.33973 0.34858 0.46882 Eigenvalues --- 0.58773 0.61977 RFO step: Lambda=-2.83207886D-03 EMin= 2.38891656D-03 Quartic linear search produced a step of 0.14144. Iteration 1 RMS(Cart)= 0.04257933 RMS(Int)= 0.00181266 Iteration 2 RMS(Cart)= 0.00132962 RMS(Int)= 0.00054565 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00054564 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99667 -0.00218 -0.00035 -0.00595 -0.00628 2.99039 R2 2.05407 -0.00012 0.00202 -0.00120 0.00081 2.05488 R3 2.05180 0.00037 0.00175 0.00032 0.00207 2.05387 R4 2.85569 0.00243 -0.00245 0.00662 0.00440 2.86009 R5 2.04539 0.00054 0.00143 0.00082 0.00225 2.04764 R6 2.05062 0.00041 0.00159 0.00052 0.00211 2.05273 R7 2.87077 0.00147 -0.00048 0.00584 0.00525 2.87602 R8 2.48091 0.00162 -0.00014 0.00330 0.00339 2.48430 R9 2.03738 -0.00047 0.00119 -0.00181 -0.00062 2.03677 R10 2.02169 0.00139 0.00069 0.00261 0.00330 2.02499 R11 1.97894 0.01477 -0.01520 0.03570 0.02050 1.99944 R12 3.92590 0.00800 0.04429 0.09527 0.13933 4.06523 R13 2.49340 -0.00238 0.00135 -0.00512 -0.00377 2.48963 R14 2.03451 -0.00049 0.00020 0.00008 0.00028 2.03478 R15 2.02720 0.00058 0.00072 0.00097 0.00168 2.02888 R16 2.03124 -0.00041 0.00109 -0.00168 -0.00059 2.03064 A1 1.86634 -0.00070 -0.00113 -0.00587 -0.00620 1.86015 A2 1.88082 -0.00023 -0.00180 -0.00038 -0.00268 1.87815 A3 2.11661 0.00142 0.00263 0.00667 0.00866 2.12527 A4 1.83852 0.00023 -0.00179 -0.00078 -0.00268 1.83584 A5 1.86389 -0.00008 0.00167 0.00244 0.00403 1.86792 A6 1.87962 -0.00074 -0.00011 -0.00295 -0.00256 1.87706 A7 1.87471 -0.00022 0.00065 0.00239 0.00348 1.87819 A8 1.85234 -0.00001 -0.00244 -0.00412 -0.00618 1.84616 A9 2.12747 0.00102 0.00635 0.00819 0.01297 2.14044 A10 1.86206 -0.00023 -0.00164 -0.00805 -0.00990 1.85216 A11 1.87270 -0.00002 -0.00316 0.00560 0.00297 1.87567 A12 1.85974 -0.00069 -0.00056 -0.00650 -0.00685 1.85289 A13 2.19988 0.00117 -0.00013 0.00573 0.00521 2.20508 A14 1.98041 -0.00040 0.00066 -0.00207 -0.00122 1.97919 A15 2.10288 -0.00077 -0.00047 -0.00371 -0.00401 2.09886 A16 2.14800 -0.00103 -0.00142 -0.00490 -0.00604 2.14196 A17 2.03095 0.00300 0.00292 0.01601 0.01837 2.04932 A18 2.10424 -0.00198 -0.00150 -0.01110 -0.01233 2.09190 A19 2.40350 -0.00932 -0.00229 -0.04448 -0.04759 2.35591 A20 1.67440 0.00261 -0.01055 -0.00643 -0.01804 1.65636 A21 2.15362 0.00011 -0.00124 0.00357 0.00223 2.15585 A22 2.04335 -0.00112 0.00278 -0.00410 -0.00225 2.04110 A23 1.81689 -0.00261 -0.00020 -0.02396 -0.02403 1.79285 A24 1.34996 -0.00112 0.00682 -0.01416 -0.00680 1.34316 A25 2.07324 0.00118 -0.00045 0.00830 0.00730 2.08053 A26 2.12166 0.00044 -0.00116 0.00196 0.00077 2.12243 A27 2.12706 -0.00005 0.00144 -0.00035 0.00106 2.12811 A28 2.03406 -0.00038 -0.00030 -0.00118 -0.00152 2.03254 D1 -0.09397 -0.00026 -0.00755 -0.05125 -0.05895 -0.15291 D2 1.89272 -0.00062 -0.01028 -0.06130 -0.07157 1.82114 D3 -2.26182 -0.00084 -0.00864 -0.06810 -0.07733 -2.33915 D4 -2.06313 -0.00007 -0.00405 -0.04739 -0.05173 -2.11486 D5 -0.07645 -0.00044 -0.00679 -0.05744 -0.06436 -0.14080 D6 2.05220 -0.00066 -0.00515 -0.06423 -0.07011 1.98209 D7 2.04521 0.00005 -0.00432 -0.04822 -0.05252 1.99269 D8 -2.25129 -0.00032 -0.00706 -0.05828 -0.06515 -2.31644 D9 -0.12264 -0.00053 -0.00542 -0.06507 -0.07090 -0.19355 D10 -0.00124 0.00003 0.00087 0.00080 0.00039 -0.00085 D11 -3.13533 0.00000 -0.00247 0.00760 0.00385 -3.13148 D12 2.13910 0.00004 0.00271 -0.00013 0.00201 2.14111 D13 -0.99499 0.00001 -0.00063 0.00667 0.00547 -0.98952 D14 -2.17665 -0.00008 0.00140 -0.00122 -0.00034 -2.17699 D15 0.97245 -0.00010 -0.00194 0.00558 0.00312 0.97556 D16 0.14815 0.00096 0.00633 0.07840 0.08497 0.23313 D17 2.08925 -0.00033 -0.00275 0.04489 0.04247 2.13173 D18 -1.22722 0.00091 0.00364 0.09754 0.10162 -1.12560 D19 -2.02062 0.00047 0.00337 0.06304 0.06639 -1.95423 D20 -0.07952 -0.00082 -0.00571 0.02953 0.02389 -0.05563 D21 2.88719 0.00043 0.00069 0.08218 0.08304 2.97023 D22 2.27331 0.00106 0.00705 0.07275 0.07957 2.35288 D23 -2.06878 -0.00022 -0.00202 0.03924 0.03707 -2.03170 D24 0.89794 0.00102 0.00437 0.09189 0.09622 0.99416 D25 -3.12824 -0.00030 -0.00316 0.00107 -0.00260 -3.13084 D26 0.01274 -0.00023 -0.00317 0.00111 -0.00378 0.00896 D27 0.00536 -0.00027 0.00042 -0.00616 -0.00626 -0.00089 D28 -3.13684 -0.00020 0.00040 -0.00612 -0.00744 3.13891 D29 0.08867 -0.00024 0.00899 0.04872 0.05782 0.14649 D30 -3.05352 -0.00018 0.00897 0.04876 0.05667 -2.99684 D31 -0.17573 0.00014 -0.01080 -0.09085 -0.10041 -0.27614 D32 -2.38586 -0.00016 -0.00482 -0.08461 -0.08916 -2.47502 D33 1.85697 -0.00153 -0.00545 -0.09383 -0.09892 1.75805 D34 3.05668 -0.00081 -0.00836 -0.00601 -0.01406 3.04262 D35 -0.11649 -0.00028 -0.00907 0.01073 0.00197 -0.11452 D36 -1.35803 0.00059 -0.02294 -0.03098 -0.05424 -1.41228 D37 1.75198 0.00112 -0.02365 -0.01424 -0.03821 1.71376 D38 0.09279 -0.00185 -0.01524 -0.05833 -0.07356 0.01923 D39 -3.08039 -0.00132 -0.01595 -0.04159 -0.05753 -3.13792 Item Value Threshold Converged? Maximum Force 0.014772 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.124609 0.001800 NO RMS Displacement 0.042446 0.001200 NO Predicted change in Energy=-1.698384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833176 -0.170379 0.051963 2 6 0 1.446061 -1.623340 -0.079983 3 1 0 1.253920 0.418702 -0.759448 4 1 0 1.230588 0.272790 0.961320 5 1 0 1.982940 -1.668581 -1.020101 6 1 0 2.197741 -1.698825 0.700549 7 6 0 -0.661440 0.067785 0.043687 8 6 0 -1.595956 -0.849964 -0.068911 9 1 0 -0.929615 1.107978 0.131757 10 1 0 -2.641269 -0.614329 -0.077489 11 1 0 -1.282221 -1.856756 -0.155074 12 6 0 0.599508 -2.883831 0.023775 13 6 0 0.526295 -3.791487 -0.928319 14 1 0 0.126165 -3.077066 0.971414 15 1 0 -0.008618 -4.711808 -0.788416 16 1 0 0.985153 -3.645741 -1.889002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582446 0.000000 3 H 1.087396 2.160678 0.000000 4 H 1.086860 2.173948 1.727101 0.000000 5 H 2.171609 1.083562 2.226244 2.874193 0.000000 6 H 2.149150 1.086256 2.739765 2.211482 1.734270 7 C 1.513496 2.704952 2.106365 2.112782 3.337568 8 C 2.525298 3.138806 3.195019 3.211122 3.792545 9 H 2.178990 3.626123 2.457066 2.460120 4.185575 10 H 3.505085 4.210033 4.087141 4.105775 4.835626 11 H 2.713234 2.739278 3.460490 3.477861 3.383040 12 C 2.723640 1.521924 3.456648 3.352836 2.116694 13 C 3.763981 2.503298 4.275938 4.537082 2.576231 14 H 3.129550 2.227303 4.060555 3.527235 3.065546 15 H 4.694617 3.486632 5.283652 5.426180 3.644340 16 H 3.983539 2.752288 4.227035 4.851748 2.379019 6 7 8 9 10 6 H 0.000000 7 C 3.424514 0.000000 8 C 3.962924 1.314634 0.000000 9 H 4.240522 1.077810 2.077935 0.000000 10 H 5.019711 2.097543 1.071577 2.437188 0.000000 11 H 3.587084 2.031929 1.058057 2.999375 1.843002 12 C 2.101574 3.209739 2.994205 4.276028 3.957718 13 C 3.134673 4.153251 3.727612 5.219980 4.566367 14 H 2.502867 3.372105 3.001326 4.397077 3.850190 15 H 4.020337 4.895211 4.236882 5.963629 4.921951 16 H 3.459281 4.498537 4.217964 5.508870 5.061815 11 12 13 14 15 11 H 0.000000 12 C 2.151226 0.000000 13 C 2.758953 1.317453 0.000000 14 H 2.177541 1.076760 2.068692 0.000000 15 H 3.189751 2.090687 1.073637 2.405732 0.000000 16 H 3.368673 2.094742 1.074571 3.040268 1.826300 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 1.074289 -1.075491 -0.076638 2 6 0 -0.500815 -1.131024 0.065127 3 1 0 1.321053 -1.592585 -1.000841 4 1 0 1.497467 -1.688880 0.714526 5 1 0 -0.899829 -1.524117 -0.862436 6 1 0 -0.702843 -1.882635 0.822899 7 6 0 1.827496 0.237218 -0.088641 8 6 0 1.301710 1.438030 0.010666 9 1 0 2.892796 0.118442 -0.201353 10 1 0 1.891321 2.332467 -0.014192 11 1 0 0.251018 1.502542 0.117282 12 6 0 -1.334433 0.085254 0.441955 13 6 0 -2.307270 0.561275 -0.308162 14 1 0 -1.175528 0.500945 1.422447 15 1 0 -2.934517 1.365428 0.027393 16 1 0 -2.506803 0.176827 -1.291569 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5990216 2.4436907 1.8295370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1860387966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.671573336 A.U. after 11 cycles Convg = 0.3330D-08 -V/T = 2.0017 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 0.002230700 -0.001546636 0.001483813 2 6 0.000825918 0.000953144 -0.001084505 3 1 0.000031300 0.000020478 0.000634825 4 1 -0.001326256 -0.000141328 0.000351774 5 1 -0.001089716 -0.000307294 -0.000521315 6 1 0.000979165 -0.000434327 -0.000825173 7 6 -0.001412255 -0.000795995 -0.001087054 8 6 0.005001008 0.007683991 0.001568603 9 1 -0.000059899 -0.000389436 0.000174909 10 1 -0.000375332 -0.000325377 0.000088293 11 1 -0.010341777 -0.007558690 -0.003558032 12 6 0.005783426 0.000780123 0.002866935 13 6 -0.001276477 0.000738974 0.000007549 14 1 0.000614747 0.001593019 -0.000166539 15 1 -0.000275626 0.000192018 -0.000403028 16 1 0.000691074 -0.000462662 0.000468945 ------------------------------------------------------------------- Cartesian Forces: Max 0.010341777 RMS 0.002638329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007500708 RMS 0.001476250 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.48D-03 DEPred=-1.70D-03 R= 1.46D+00 SS= 1.41D+00 RLast= 3.98D-01 DXNew= 2.4000D+00 1.1953D+00 Trust test= 1.46D+00 RLast= 3.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00321 0.01131 0.01343 0.02180 Eigenvalues --- 0.02376 0.02847 0.02906 0.03066 0.03106 Eigenvalues --- 0.04718 0.05119 0.05473 0.05938 0.10138 Eigenvalues --- 0.10557 0.10875 0.11253 0.13092 0.13707 Eigenvalues --- 0.15802 0.16001 0.16038 0.16093 0.16167 Eigenvalues --- 0.19015 0.22095 0.28020 0.28515 0.30218 Eigenvalues --- 0.31345 0.31348 0.31353 0.31977 0.33871 Eigenvalues --- 0.33874 0.33875 0.34268 0.34879 0.47526 Eigenvalues --- 0.59133 0.62537 RFO step: Lambda=-3.85718250D-03 EMin= 1.70686651D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10951425 RMS(Int)= 0.03559232 Iteration 2 RMS(Cart)= 0.03775899 RMS(Int)= 0.00520078 Iteration 3 RMS(Cart)= 0.00085258 RMS(Int)= 0.00514168 Iteration 4 RMS(Cart)= 0.00000543 RMS(Int)= 0.00514168 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00514168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99039 -0.00193 -0.01256 -0.00923 -0.02313 2.96726 R2 2.05488 -0.00045 0.00163 -0.00130 0.00033 2.05521 R3 2.05387 -0.00025 0.00414 -0.00130 0.00284 2.05671 R4 2.86009 0.00061 0.00880 -0.00088 0.01077 2.87086 R5 2.04764 -0.00007 0.00449 -0.00064 0.00385 2.05149 R6 2.05273 0.00011 0.00422 0.00128 0.00550 2.05822 R7 2.87602 -0.00096 0.01051 -0.01452 -0.00688 2.86914 R8 2.48430 -0.00106 0.00678 -0.00433 0.00681 2.49110 R9 2.03677 -0.00035 -0.00123 -0.00017 -0.00140 2.03536 R10 2.02499 0.00029 0.00660 -0.00118 0.00542 2.03041 R11 1.99944 0.00532 0.04100 -0.01562 0.02736 2.02679 R12 4.06523 0.00538 0.27865 0.07153 0.34773 4.41296 R13 2.48963 -0.00033 -0.00755 0.00243 -0.00511 2.48451 R14 2.03478 -0.00070 0.00055 -0.00213 -0.00158 2.03320 R15 2.02888 -0.00008 0.00336 -0.00135 0.00201 2.03090 R16 2.03064 -0.00019 -0.00118 0.00076 -0.00042 2.03022 A1 1.86015 0.00011 -0.01239 0.00017 -0.00532 1.85483 A2 1.87815 0.00032 -0.00535 0.01366 0.00703 1.88518 A3 2.12527 0.00040 0.01733 -0.00285 0.00476 2.13004 A4 1.83584 0.00015 -0.00536 0.00335 -0.00315 1.83270 A5 1.86792 -0.00050 0.00807 -0.01251 -0.00240 1.86552 A6 1.87706 -0.00051 -0.00512 -0.00110 -0.00222 1.87484 A7 1.87819 0.00070 0.00697 0.01552 0.03002 1.90821 A8 1.84616 0.00060 -0.01236 0.00578 -0.00059 1.84558 A9 2.14044 -0.00128 0.02595 -0.02696 -0.02444 2.11600 A10 1.85216 -0.00020 -0.01981 0.00685 -0.01581 1.83634 A11 1.87567 0.00032 0.00595 0.00330 0.01726 1.89293 A12 1.85289 -0.00007 -0.01370 -0.00065 -0.00875 1.84415 A13 2.20508 0.00211 0.01041 0.01958 0.02692 2.23201 A14 1.97919 -0.00090 -0.00244 -0.00836 -0.00921 1.96998 A15 2.09886 -0.00120 -0.00802 -0.01114 -0.01769 2.08117 A16 2.14196 -0.00088 -0.01208 -0.00584 -0.01641 2.12555 A17 2.04932 0.00254 0.03674 0.01928 0.05255 2.10188 A18 2.09190 -0.00167 -0.02466 -0.01340 -0.03634 2.05557 A19 2.35591 -0.00750 -0.09518 -0.05860 -0.16015 2.19576 A20 1.65636 0.00345 -0.03607 0.02010 -0.03054 1.62582 A21 2.15585 -0.00034 0.00446 -0.00032 0.00690 2.16275 A22 2.04110 -0.00065 -0.00450 -0.00841 -0.02000 2.02110 A23 1.79285 -0.00281 -0.04806 -0.02090 -0.06183 1.73103 A24 1.34316 -0.00045 -0.01360 0.02118 0.01169 1.35485 A25 2.08053 0.00096 0.01460 0.00645 0.01866 2.09919 A26 2.12243 0.00031 0.00154 0.00121 0.00249 2.12492 A27 2.12811 -0.00011 0.00211 -0.00019 0.00166 2.12977 A28 2.03254 -0.00020 -0.00304 -0.00094 -0.00424 2.02830 D1 -0.15291 -0.00051 -0.11789 -0.11363 -0.23339 -0.38630 D2 1.82114 -0.00014 -0.14315 -0.09626 -0.23834 1.58281 D3 -2.33915 -0.00061 -0.15465 -0.11140 -0.26796 -2.60711 D4 -2.11486 -0.00087 -0.10346 -0.12372 -0.23047 -2.34532 D5 -0.14080 -0.00051 -0.12871 -0.10636 -0.23542 -0.37622 D6 1.98209 -0.00098 -0.14022 -0.12149 -0.26504 1.71706 D7 1.99269 -0.00079 -0.10505 -0.13311 -0.23811 1.75457 D8 -2.31644 -0.00043 -0.13030 -0.11575 -0.24306 -2.55951 D9 -0.19355 -0.00090 -0.14181 -0.13088 -0.27268 -0.46623 D10 -0.00085 0.00008 0.00078 0.02772 0.02082 0.01997 D11 -3.13148 -0.00005 0.00770 0.01878 0.01791 -3.11358 D12 2.14111 0.00008 0.00402 0.01412 0.01474 2.15585 D13 -0.98952 -0.00005 0.01094 0.00518 0.01182 -0.97770 D14 -2.17699 -0.00022 -0.00069 0.01158 0.00899 -2.16800 D15 0.97556 -0.00035 0.00623 0.00263 0.00608 0.98164 D16 0.23313 0.00136 0.16994 0.12324 0.29364 0.52677 D17 2.13173 0.00029 0.08494 0.11187 0.19749 2.32922 D18 -1.12560 0.00013 0.20324 0.08921 0.29491 -0.83069 D19 -1.95423 0.00109 0.13278 0.11998 0.25337 -1.70087 D20 -0.05563 0.00001 0.04778 0.10860 0.15722 0.10158 D21 2.97023 -0.00015 0.16608 0.08595 0.25464 -3.05832 D22 2.35288 0.00120 0.15915 0.11098 0.26786 2.62074 D23 -2.03170 0.00013 0.07414 0.09960 0.17170 -1.86000 D24 0.99416 -0.00004 0.19244 0.07695 0.26912 1.26329 D25 -3.13084 -0.00032 -0.00519 -0.00599 -0.01609 3.13625 D26 0.00896 -0.00002 -0.00756 0.02661 0.00727 0.01623 D27 -0.00089 -0.00018 -0.01251 0.00355 -0.01295 -0.01384 D28 3.13891 0.00013 -0.01488 0.03615 0.01042 -3.13386 D29 0.14649 -0.00058 0.11565 -0.00237 0.11092 0.25742 D30 -2.99684 -0.00029 0.11335 0.02926 0.13339 -2.86345 D31 -0.27614 -0.00008 -0.20082 -0.07810 -0.27062 -0.54676 D32 -2.47502 -0.00014 -0.17832 -0.07897 -0.25512 -2.73014 D33 1.75805 -0.00148 -0.19784 -0.09149 -0.28489 1.47316 D34 3.04262 -0.00055 -0.02812 0.00995 -0.01338 3.02924 D35 -0.11452 -0.00027 0.00394 0.01576 0.02449 -0.09004 D36 -1.41228 0.00160 -0.10848 0.01972 -0.09415 -1.50643 D37 1.71376 0.00188 -0.07643 0.02553 -0.05628 1.65748 D38 0.01923 -0.00027 -0.14712 0.03402 -0.11249 -0.09327 D39 -3.13792 0.00000 -0.11506 0.03984 -0.07463 3.07064 Item Value Threshold Converged? Maximum Force 0.007501 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.475858 0.001800 NO RMS Displacement 0.144420 0.001200 NO Predicted change in Energy=-3.874026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831138 -0.193347 0.125574 2 6 0 1.444067 -1.604701 -0.187396 3 1 0 1.289844 0.500343 -0.575273 4 1 0 1.187898 0.118766 1.105288 5 1 0 1.825405 -1.613542 -1.203776 6 1 0 2.323786 -1.692508 0.448736 7 6 0 -0.665771 0.062529 0.083894 8 6 0 -1.627308 -0.799558 -0.180679 9 1 0 -0.921380 1.087142 0.295813 10 1 0 -2.662326 -0.511162 -0.178656 11 1 0 -1.394869 -1.825999 -0.387361 12 6 0 0.646694 -2.876949 0.037920 13 6 0 0.564761 -3.855833 -0.835941 14 1 0 0.145752 -2.953745 0.987008 15 1 0 0.075265 -4.783479 -0.601733 16 1 0 0.999470 -3.782807 -1.815695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570207 0.000000 3 H 1.087568 2.146030 0.000000 4 H 1.088362 2.169560 1.726349 0.000000 5 H 2.184650 1.085599 2.269439 2.956194 0.000000 6 H 2.140073 1.089165 2.631772 2.236518 1.727836 7 C 1.519193 2.702715 2.109648 2.117191 3.266997 8 C 2.550537 3.175160 3.217953 3.228377 3.691954 9 H 2.177143 3.615916 2.447986 2.458059 4.133678 10 H 3.521058 4.249513 4.098792 4.107255 4.733481 11 H 2.807803 2.854560 3.557367 3.561011 3.328939 12 C 2.691361 1.518284 3.492242 3.225909 2.127761 13 C 3.795954 2.502276 4.423795 4.467002 2.598537 14 H 2.971804 2.210151 3.959848 3.246596 3.068700 15 H 4.708463 3.485674 5.421686 5.308849 3.670687 16 H 4.084248 2.755571 4.468595 4.877492 2.400485 6 7 8 9 10 6 H 0.000000 7 C 3.485788 0.000000 8 C 4.099350 1.318236 0.000000 9 H 4.275621 1.077069 2.070027 0.000000 10 H 5.162413 2.093868 1.074448 2.410516 0.000000 11 H 3.813826 2.078510 1.072533 3.029407 1.838151 12 C 2.093875 3.219505 3.087786 4.270759 4.073507 13 C 3.069941 4.208784 3.817768 5.284173 4.693925 14 H 2.573770 3.251476 3.024526 4.236188 3.900037 15 H 3.964018 4.950052 4.352892 6.021883 5.091766 16 H 3.354224 4.600878 4.298025 5.644868 5.176128 11 12 13 14 15 11 H 0.000000 12 C 2.335238 0.000000 13 C 2.856851 1.314747 0.000000 14 H 2.352491 1.075922 2.076650 0.000000 15 H 3.309673 2.090584 1.074703 2.424250 0.000000 16 H 3.406185 2.093065 1.074347 3.044885 1.824610 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 1.046432 -1.092121 -0.011660 2 6 0 -0.522611 -1.108662 -0.069805 3 1 0 1.389011 -1.683281 -0.857813 4 1 0 1.356549 -1.653030 0.867966 5 1 0 -0.842356 -1.335406 -1.082166 6 1 0 -0.831409 -1.966301 0.526333 7 6 0 1.839986 0.203234 -0.028177 8 6 0 1.375884 1.436404 -0.068753 9 1 0 2.904786 0.042106 -0.010403 10 1 0 2.031161 2.287896 -0.072007 11 1 0 0.319063 1.618974 -0.079878 12 6 0 -1.341886 0.062646 0.442068 13 6 0 -2.345960 0.598803 -0.215908 14 1 0 -1.065858 0.439086 1.411454 15 1 0 -2.966661 1.359510 0.221177 16 1 0 -2.605360 0.288626 -1.211259 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6448320 2.3861367 1.7903372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3591075390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677132246 A.U. after 12 cycles Convg = 0.9540D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000769039 -0.000651391 0.002692841 2 6 0.004038871 -0.002095410 -0.003072875 3 1 0.000328366 0.000185857 0.000796012 4 1 -0.002319466 -0.000818433 0.000160379 5 1 -0.003821090 0.000405363 -0.000461056 6 1 0.000017525 0.001408320 -0.000943669 7 6 -0.000952630 -0.005637383 -0.003067615 8 6 0.005782172 -0.001044848 0.001723763 9 1 -0.000042517 0.000120284 0.000421981 10 1 0.001191004 0.000160615 -0.000539176 11 1 -0.005200325 0.003003210 -0.002161918 12 6 -0.003875997 0.010602574 0.003424809 13 6 0.001090712 -0.004344228 -0.000064803 14 1 0.003396918 -0.002736106 0.001575112 15 1 -0.002180600 0.001854988 -0.001114235 16 1 0.001778019 -0.000413411 0.000630449 ------------------------------------------------------------------- Cartesian Forces: Max 0.010602574 RMS 0.002811003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005190039 RMS 0.001507439 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.56D-03 DEPred=-3.87D-03 R= 1.43D+00 SS= 1.41D+00 RLast= 1.24D+00 DXNew= 2.4000D+00 3.7176D+00 Trust test= 1.43D+00 RLast= 1.24D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00341 0.01234 0.01376 0.02204 Eigenvalues --- 0.02396 0.02899 0.03038 0.03091 0.03310 Eigenvalues --- 0.04584 0.04995 0.05551 0.06852 0.09899 Eigenvalues --- 0.10805 0.11001 0.11313 0.13137 0.13413 Eigenvalues --- 0.15237 0.16001 0.16022 0.16091 0.16136 Eigenvalues --- 0.18802 0.21562 0.28121 0.28332 0.30165 Eigenvalues --- 0.31348 0.31353 0.31373 0.32086 0.33871 Eigenvalues --- 0.33874 0.33880 0.34379 0.34874 0.52912 Eigenvalues --- 0.59651 0.65240 RFO step: Lambda=-5.28812492D-03 EMin= 6.49289758D-04 Quartic linear search produced a step of 1.76381. Iteration 1 RMS(Cart)= 0.11728949 RMS(Int)= 0.16272376 Iteration 2 RMS(Cart)= 0.12638025 RMS(Int)= 0.06394170 Iteration 3 RMS(Cart)= 0.07574688 RMS(Int)= 0.02572539 Iteration 4 RMS(Cart)= 0.00356481 RMS(Int)= 0.02562097 Iteration 5 RMS(Cart)= 0.00004983 RMS(Int)= 0.02562094 Iteration 6 RMS(Cart)= 0.00000271 RMS(Int)= 0.02562094 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.02562094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96726 -0.00277 -0.04079 -0.01310 -0.06860 2.89866 R2 2.05521 -0.00026 0.00057 0.00199 0.00257 2.05778 R3 2.05671 -0.00085 0.00501 -0.00112 0.00388 2.06059 R4 2.87086 -0.00249 0.01899 -0.01090 0.02322 2.89408 R5 2.05149 -0.00091 0.00679 -0.00196 0.00483 2.05631 R6 2.05822 -0.00065 0.00970 -0.00182 0.00788 2.06610 R7 2.86914 -0.00168 -0.01213 -0.00187 -0.02972 2.83943 R8 2.49110 -0.00503 0.01201 -0.00904 0.03149 2.52259 R9 2.03536 0.00021 -0.00247 0.00238 -0.00009 2.03527 R10 2.03041 -0.00111 0.00957 -0.00262 0.00695 2.03736 R11 2.02679 -0.00519 0.04825 -0.01753 0.05067 2.07746 R12 4.41296 0.00089 0.61333 -0.00768 0.59168 5.00464 R13 2.48451 0.00248 -0.00902 0.00567 -0.00335 2.48116 R14 2.03320 0.00000 -0.00279 0.00211 -0.00068 2.03252 R15 2.03090 -0.00085 0.00355 -0.00178 0.00177 2.03267 R16 2.03022 0.00012 -0.00075 0.00132 0.00058 2.03080 A1 1.85483 0.00054 -0.00939 0.00075 0.02032 1.87514 A2 1.88518 0.00081 0.01240 0.00604 0.02687 1.91204 A3 2.13004 -0.00092 0.00840 -0.01128 -0.06780 2.06224 A4 1.83270 0.00014 -0.00555 0.00717 -0.00587 1.82683 A5 1.86552 -0.00039 -0.00424 0.00072 0.01967 1.88519 A6 1.87484 -0.00006 -0.00392 -0.00074 0.01329 1.88813 A7 1.90821 0.00054 0.05295 -0.00593 0.07703 1.98524 A8 1.84558 -0.00007 -0.00104 -0.01249 0.02349 1.86907 A9 2.11600 -0.00291 -0.04311 -0.02352 -0.17772 1.93828 A10 1.83634 0.00039 -0.02789 0.02307 -0.02103 1.81531 A11 1.89293 0.00119 0.03045 0.00882 0.07636 1.96930 A12 1.84415 0.00125 -0.01543 0.01722 0.03204 1.87619 A13 2.23201 0.00294 0.04748 0.00828 0.03757 2.26958 A14 1.96998 -0.00150 -0.01624 -0.00482 -0.01192 1.95806 A15 2.08117 -0.00143 -0.03120 -0.00350 -0.02563 2.05555 A16 2.12555 -0.00119 -0.02894 -0.00772 -0.03186 2.09369 A17 2.10188 0.00169 0.09269 0.00600 0.08752 2.18940 A18 2.05557 -0.00050 -0.06409 0.00199 -0.05592 1.99965 A19 2.19576 -0.00403 -0.28247 -0.01729 -0.32589 1.86987 A20 1.62582 0.00207 -0.05387 -0.00012 -0.13830 1.48752 A21 2.16275 -0.00070 0.01217 -0.00286 0.02036 2.18310 A22 2.02110 0.00137 -0.03527 0.01568 -0.04537 1.97573 A23 1.73103 -0.00182 -0.10905 -0.00623 -0.05659 1.67444 A24 1.35485 0.00141 0.02062 0.04222 0.06952 1.42437 A25 2.09919 -0.00069 0.03291 -0.01342 0.01794 2.11713 A26 2.12492 0.00014 0.00438 0.00079 0.00466 2.12958 A27 2.12977 -0.00040 0.00292 -0.00274 -0.00033 2.12944 A28 2.02830 0.00028 -0.00749 0.00250 -0.00550 2.02280 D1 -0.38630 -0.00103 -0.41165 -0.09226 -0.51409 -0.90039 D2 1.58281 -0.00037 -0.42038 -0.07459 -0.48780 1.09500 D3 -2.60711 -0.00071 -0.47263 -0.07798 -0.53744 3.13864 D4 -2.34532 -0.00181 -0.40650 -0.10351 -0.53001 -2.87533 D5 -0.37622 -0.00115 -0.41523 -0.08584 -0.50372 -0.87994 D6 1.71706 -0.00149 -0.46747 -0.08923 -0.55336 1.16370 D7 1.75457 -0.00176 -0.41999 -0.09899 -0.51875 1.23582 D8 -2.55951 -0.00110 -0.42872 -0.08133 -0.49247 -3.05197 D9 -0.46623 -0.00144 -0.48096 -0.08472 -0.54210 -1.00834 D10 0.01997 0.00018 0.03672 0.03092 0.04797 0.06793 D11 -3.11358 0.00022 0.03158 0.03726 0.04127 -3.07231 D12 2.15585 -0.00012 0.02599 0.02412 0.04321 2.19905 D13 -0.97770 -0.00008 0.02085 0.03045 0.03651 -0.94119 D14 -2.16800 -0.00016 0.01586 0.03230 0.05213 -2.11586 D15 0.98164 -0.00012 0.01072 0.03864 0.04544 1.02708 D16 0.52677 0.00176 0.51793 0.07034 0.55470 1.08146 D17 2.32922 0.00083 0.34833 0.06202 0.39134 2.72056 D18 -0.83069 -0.00075 0.52016 0.02423 0.53768 -0.29300 D19 -1.70087 0.00234 0.44689 0.09094 0.52964 -1.17122 D20 0.10158 0.00142 0.27730 0.08261 0.36629 0.46787 D21 -3.05832 -0.00016 0.44913 0.04482 0.51263 -2.54569 D22 2.62074 0.00078 0.47244 0.05248 0.50001 3.12075 D23 -1.86000 -0.00015 0.30285 0.04416 0.33665 -1.52335 D24 1.26329 -0.00173 0.47468 0.00636 0.48299 1.74628 D25 3.13625 0.00040 -0.02839 0.02942 -0.02255 3.11371 D26 0.01623 0.00041 0.01283 0.01421 -0.01009 0.00614 D27 -0.01384 0.00036 -0.02283 0.02273 -0.01546 -0.02930 D28 -3.13386 0.00037 0.01838 0.00752 -0.00300 -3.13686 D29 0.25742 -0.00038 0.19565 -0.01191 0.15646 0.41387 D30 -2.86345 -0.00036 0.23527 -0.02640 0.16815 -2.69530 D31 -0.54676 -0.00124 -0.47732 -0.03376 -0.47573 -1.02249 D32 -2.73014 -0.00068 -0.44998 -0.02967 -0.47110 3.08195 D33 1.47316 -0.00035 -0.50249 -0.01955 -0.50031 0.97285 D34 3.02924 0.00080 -0.02360 0.04557 0.04837 3.07761 D35 -0.09004 0.00019 0.04319 0.01480 0.08437 -0.00567 D36 -1.50643 0.00187 -0.16606 0.04018 -0.15749 -1.66392 D37 1.65748 0.00126 -0.09927 0.00940 -0.12149 1.53599 D38 -0.09327 0.00243 -0.19842 0.08468 -0.10850 -0.20177 D39 3.07064 0.00182 -0.13163 0.05391 -0.07250 2.99814 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 1.145638 0.001800 NO RMS Displacement 0.312796 0.001200 NO Predicted change in Energy=-4.483676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848736 -0.293478 0.269166 2 6 0 1.404715 -1.541211 -0.428630 3 1 0 1.383864 0.567957 -0.127485 4 1 0 1.112124 -0.319082 1.326986 5 1 0 1.415967 -1.467748 -1.514243 6 1 0 2.461179 -1.617075 -0.157510 7 6 0 -0.652338 -0.011239 0.157151 8 6 0 -1.621026 -0.730354 -0.414224 9 1 0 -0.926859 0.920469 0.622479 10 1 0 -2.641778 -0.385495 -0.375573 11 1 0 -1.484005 -1.697366 -0.918872 12 6 0 0.721295 -2.785166 0.064521 13 6 0 0.627776 -3.910732 -0.605001 14 1 0 0.192169 -2.639566 0.989540 15 1 0 0.176937 -4.790580 -0.181186 16 1 0 1.043671 -4.024186 -1.589398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533906 0.000000 3 H 1.088928 2.130660 0.000000 4 H 1.090418 2.159026 1.725157 0.000000 5 H 2.209346 1.088154 2.463377 3.079665 0.000000 6 H 2.129303 1.093333 2.436365 2.389239 1.719154 7 C 1.531480 2.629718 2.136025 2.139301 3.031973 8 C 2.599540 3.132539 3.285908 3.266660 3.313173 9 H 2.179733 3.549779 2.454822 2.488025 3.969634 10 H 3.550752 4.208633 4.144443 4.122486 4.351222 11 H 2.970525 2.934182 3.739339 3.699113 2.969348 12 C 2.503324 1.502559 3.423346 2.797881 2.170404 13 C 3.727937 2.499874 4.567094 4.106959 2.723258 14 H 2.540502 2.165146 3.599457 2.518896 3.023205 15 H 4.569251 3.482393 5.493039 4.810764 3.788594 16 H 4.172583 2.764580 4.831222 4.715696 2.584498 6 7 8 9 10 6 H 0.000000 7 C 3.517343 0.000000 8 C 4.185280 1.334898 0.000000 9 H 4.304220 1.077020 2.069260 0.000000 10 H 5.253999 2.093259 1.078126 2.375415 0.000000 11 H 4.018780 2.166223 1.099344 3.088566 1.832107 12 C 2.107351 3.096792 3.152446 4.093832 4.154800 13 C 2.970265 4.174399 3.899783 5.221503 4.813513 14 H 2.740368 2.883430 2.983843 3.749774 3.869835 15 H 3.910173 4.862537 4.446618 5.871994 5.233327 16 H 3.139080 4.693679 4.396701 5.764114 5.319396 11 12 13 14 15 11 H 0.000000 12 C 2.648343 0.000000 13 C 3.075243 1.312975 0.000000 14 H 2.709121 1.075562 2.085227 0.000000 15 H 3.587601 2.092458 1.075643 2.449018 0.000000 16 H 3.500406 2.091542 1.074653 3.048467 1.822539 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 0.926672 -1.123692 0.122951 2 6 0 -0.520621 -1.015603 -0.373565 3 1 0 1.424181 -1.878946 -0.483546 4 1 0 0.936052 -1.531456 1.134214 5 1 0 -0.605346 -0.870033 -1.448605 6 1 0 -0.993233 -1.986081 -0.199816 7 6 0 1.791720 0.140006 0.109201 8 6 0 1.472829 1.395475 -0.213380 9 1 0 2.806251 -0.058257 0.411508 10 1 0 2.213967 2.175024 -0.140082 11 1 0 0.478663 1.738532 -0.533541 12 6 0 -1.287044 0.007880 0.415587 13 6 0 -2.349675 0.649684 -0.011972 14 1 0 -0.810915 0.271092 1.343410 15 1 0 -2.895255 1.331438 0.616168 16 1 0 -2.757647 0.486185 -0.992639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6967645 2.4018838 1.8363576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3880798926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681761598 A.U. after 13 cycles Convg = 0.5938D-08 -V/T = 2.0022 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 -0.003062043 0.011067396 -0.007413721 2 6 0.011556135 -0.002775966 0.002915691 3 1 -0.003033180 0.001628593 0.000247781 4 1 -0.002341075 -0.003486792 -0.001374979 5 1 -0.009139828 0.001759596 0.002864083 6 1 -0.002493974 0.001684763 0.001664021 7 6 -0.006787539 -0.012282748 -0.009594254 8 6 0.013632642 -0.004662430 0.001149944 9 1 -0.001288590 -0.000478482 0.000745823 10 1 0.003187756 0.000961603 -0.000896306 11 1 0.003386954 0.018145015 0.009907587 12 6 -0.012477923 0.003465358 -0.006544421 13 6 0.003941842 -0.009139147 0.002809554 14 1 0.006331053 -0.008423820 0.004951499 15 1 -0.003516426 0.002682329 -0.001893911 16 1 0.002104194 -0.000145269 0.000461611 ------------------------------------------------------------------- Cartesian Forces: Max 0.018145015 RMS 0.006302529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020835684 RMS 0.004259291 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.63D-03 DEPred=-4.48D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 2.42D+00 DXNew= 4.0363D+00 7.2582D+00 Trust test= 1.03D+00 RLast= 2.42D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00447 0.01312 0.01585 0.02209 Eigenvalues --- 0.02310 0.03006 0.03093 0.03401 0.03945 Eigenvalues --- 0.04458 0.05037 0.05650 0.06698 0.08444 Eigenvalues --- 0.09555 0.10317 0.11247 0.12847 0.13924 Eigenvalues --- 0.15267 0.16004 0.16022 0.16095 0.16244 Eigenvalues --- 0.18790 0.20655 0.28086 0.28405 0.30043 Eigenvalues --- 0.31348 0.31353 0.31379 0.32073 0.33870 Eigenvalues --- 0.33875 0.33879 0.34331 0.34850 0.52311 Eigenvalues --- 0.59621 0.65631 RFO step: Lambda=-4.21489877D-03 EMin= 2.36846829D-03 Quartic linear search produced a step of -0.22608. Iteration 1 RMS(Cart)= 0.05878306 RMS(Int)= 0.00424690 Iteration 2 RMS(Cart)= 0.00202773 RMS(Int)= 0.00401230 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00401230 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00401230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89866 0.00229 0.01551 -0.00023 0.01806 2.91672 R2 2.05778 -0.00029 -0.00058 -0.00011 -0.00069 2.05709 R3 2.06059 -0.00182 -0.00088 -0.00233 -0.00321 2.05739 R4 2.89408 -0.00772 -0.00525 -0.01719 -0.02477 2.86931 R5 2.05631 -0.00283 -0.00109 -0.00415 -0.00524 2.05107 R6 2.06610 -0.00211 -0.00178 -0.00256 -0.00434 2.06176 R7 2.83943 0.00596 0.00672 0.01644 0.02586 2.86529 R8 2.52259 -0.02084 -0.00712 -0.02021 -0.03223 2.49036 R9 2.03527 0.00024 0.00002 0.00010 0.00012 2.03539 R10 2.03736 -0.00274 -0.00157 -0.00310 -0.00467 2.03269 R11 2.07746 -0.01675 -0.01145 -0.01894 -0.03406 2.04340 R12 5.00464 -0.00261 -0.13377 0.09325 -0.03840 4.96625 R13 2.48116 0.00478 0.00076 0.00295 0.00371 2.48487 R14 2.03252 0.00000 0.00015 0.00023 0.00039 2.03290 R15 2.03267 -0.00147 -0.00040 -0.00172 -0.00212 2.03055 R16 2.03080 0.00041 -0.00013 0.00059 0.00046 2.03126 A1 1.87514 0.00484 -0.00459 0.02625 0.01681 1.89195 A2 1.91204 -0.00211 -0.00607 -0.01582 -0.02360 1.88845 A3 2.06224 -0.00248 0.01533 -0.01049 0.01626 2.07850 A4 1.82683 0.00092 0.00133 0.01480 0.01775 1.84458 A5 1.88519 -0.00268 -0.00445 -0.00114 -0.00957 1.87562 A6 1.88813 0.00190 -0.00300 -0.00978 -0.01651 1.87162 A7 1.98524 -0.00640 -0.01742 -0.04213 -0.06311 1.92213 A8 1.86907 -0.00027 -0.00531 0.01291 -0.00011 1.86896 A9 1.93828 0.00603 0.04018 0.01791 0.07434 2.01263 A10 1.81531 0.00378 0.00475 0.02609 0.03449 1.84981 A11 1.96930 -0.00200 -0.01726 -0.02673 -0.04933 1.91997 A12 1.87619 -0.00099 -0.00724 0.01860 0.00597 1.88215 A13 2.26958 0.00092 -0.00849 -0.00160 -0.00730 2.26228 A14 1.95806 0.00067 0.00270 0.00630 0.00761 1.96567 A15 2.05555 -0.00159 0.00579 -0.00469 -0.00033 2.05521 A16 2.09369 -0.00221 0.00720 -0.00907 -0.00251 2.09118 A17 2.18940 0.00200 -0.01979 0.01419 -0.00464 2.18476 A18 1.99965 0.00028 0.01264 -0.00438 0.00759 2.00724 A19 1.86987 0.00612 0.07368 -0.01836 0.05998 1.92986 A20 1.48752 -0.00950 0.03127 -0.05080 -0.00641 1.48111 A21 2.18310 0.00191 -0.00460 0.00212 -0.00351 2.17959 A22 1.97573 0.00210 0.01026 0.01266 0.02568 2.00141 A23 1.67444 0.00725 0.01279 0.01740 0.02009 1.69453 A24 1.42437 0.00374 -0.01572 0.03798 0.02252 1.44689 A25 2.11713 -0.00380 -0.00406 -0.01440 -0.01847 2.09866 A26 2.12958 -0.00009 -0.00105 0.00035 -0.00073 2.12886 A27 2.12944 -0.00049 0.00007 -0.00105 -0.00099 2.12845 A28 2.02280 0.00065 0.00124 0.00131 0.00253 2.02533 D1 -0.90039 -0.00099 0.11622 -0.09902 0.01860 -0.88179 D2 1.09500 0.00001 0.11028 -0.08183 0.02691 1.12192 D3 3.13864 0.00193 0.12150 -0.04217 0.07757 -3.06698 D4 -2.87533 -0.00354 0.11982 -0.12219 0.00103 -2.87430 D5 -0.87994 -0.00254 0.11388 -0.10500 0.00934 -0.87060 D6 1.16370 -0.00062 0.12510 -0.06535 0.05999 1.22369 D7 1.23582 -0.00231 0.11728 -0.08615 0.03201 1.26783 D8 -3.05197 -0.00131 0.11134 -0.06896 0.04032 -3.01166 D9 -1.00834 0.00061 0.12256 -0.02930 0.09097 -0.91737 D10 0.06793 -0.00313 -0.01084 -0.01975 -0.02787 0.04006 D11 -3.07231 -0.00236 -0.00933 -0.03160 -0.03729 -3.10959 D12 2.19905 -0.00065 -0.00977 0.00700 -0.00136 2.19769 D13 -0.94119 0.00012 -0.00825 -0.00484 -0.01077 -0.95196 D14 -2.11586 0.00002 -0.01179 0.01882 0.00656 -2.10931 D15 1.02708 0.00080 -0.01027 0.00698 -0.00285 1.02423 D16 1.08146 -0.00458 -0.12541 0.02602 -0.09358 0.98788 D17 2.72056 -0.00242 -0.08847 0.01175 -0.07340 2.64715 D18 -0.29300 -0.00402 -0.12156 0.00940 -0.11110 -0.40410 D19 -1.17122 0.00072 -0.11974 0.09086 -0.02721 -1.19844 D20 0.46787 0.00287 -0.08281 0.07658 -0.00703 0.46084 D21 -2.54569 0.00127 -0.11589 0.07423 -0.04473 -2.59042 D22 3.12075 -0.00218 -0.11304 0.06237 -0.04583 3.07492 D23 -1.52335 -0.00003 -0.07611 0.04809 -0.02564 -1.54899 D24 1.74628 -0.00163 -0.10919 0.04574 -0.06334 1.68294 D25 3.11371 0.00248 0.00510 0.01198 0.02027 3.13398 D26 0.00614 -0.00030 0.00228 -0.01596 -0.00879 -0.00265 D27 -0.02930 0.00167 0.00350 0.02438 0.03009 0.00079 D28 -3.13686 -0.00111 0.00068 -0.00356 0.00103 -3.13583 D29 0.41387 0.00386 -0.03537 0.03690 0.00568 0.41955 D30 -2.69530 0.00126 -0.03802 0.01039 -0.02198 -2.71728 D31 -1.02249 0.00118 0.10755 -0.03273 0.07098 -0.95151 D32 3.08195 0.00012 0.10651 -0.03086 0.07555 -3.12568 D33 0.97285 0.00463 0.11311 -0.01565 0.09486 1.06772 D34 3.07761 0.00403 -0.01094 0.03781 0.02290 3.10051 D35 -0.00567 0.00260 -0.01907 0.02451 0.00146 -0.00421 D36 -1.66392 -0.00238 0.03561 -0.01206 0.02871 -1.63520 D37 1.53599 -0.00381 0.02747 -0.02536 0.00727 1.54327 D38 -0.20177 0.00620 0.02453 0.04231 0.06565 -0.13612 D39 2.99814 0.00477 0.01639 0.02901 0.04421 3.04235 Item Value Threshold Converged? Maximum Force 0.020836 0.000450 NO RMS Force 0.004259 0.000300 NO Maximum Displacement 0.230929 0.001800 NO RMS Displacement 0.058911 0.001200 NO Predicted change in Energy=-3.295148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839211 -0.256305 0.239138 2 6 0 1.404106 -1.556874 -0.370527 3 1 0 1.358997 0.587954 -0.210331 4 1 0 1.100833 -0.234411 1.295731 5 1 0 1.403362 -1.492596 -1.454003 6 1 0 2.452127 -1.621020 -0.074048 7 6 0 -0.650464 0.019801 0.138691 8 6 0 -1.609702 -0.721994 -0.377356 9 1 0 -0.926126 0.967775 0.569344 10 1 0 -2.626287 -0.370967 -0.358092 11 1 0 -1.469684 -1.692117 -0.833980 12 6 0 0.716699 -2.833187 0.073874 13 6 0 0.635700 -3.932528 -0.643028 14 1 0 0.202845 -2.761769 1.016278 15 1 0 0.168569 -4.824058 -0.266785 16 1 0 1.062240 -4.002556 -1.627182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543463 0.000000 3 H 1.088565 2.151275 0.000000 4 H 1.088721 2.148790 1.735268 0.000000 5 H 2.171039 1.085381 2.424331 3.039011 0.000000 6 H 2.135891 1.091038 2.468416 2.371702 1.738010 7 C 1.518373 2.639407 2.117203 2.114334 3.007029 8 C 2.567899 3.127317 3.249160 3.222415 3.291132 9 H 2.173436 3.561909 2.444165 2.466060 3.946375 10 H 3.518452 4.201262 4.101689 4.079853 4.324019 11 H 2.923035 2.914060 3.686339 3.642545 2.945951 12 C 2.585081 1.516244 3.492496 2.897262 2.145483 13 C 3.786059 2.511660 4.598385 4.201333 2.683328 14 H 2.699307 2.195001 3.749920 2.696667 3.025612 15 H 4.644361 3.494539 5.541677 4.937148 3.746043 16 H 4.191334 2.770814 4.813347 4.769048 2.538947 6 7 8 9 10 6 H 0.000000 7 C 3.516195 0.000000 8 C 4.171175 1.317840 0.000000 9 H 4.304464 1.077083 2.053981 0.000000 10 H 5.237710 2.074456 1.075656 2.354340 0.000000 11 H 3.995391 2.132574 1.081318 3.056109 1.819241 12 C 2.122013 3.164313 3.173782 4.170334 4.174288 13 C 2.994364 4.229209 3.926823 5.284138 4.838022 14 H 2.747615 3.038984 3.064021 3.922222 3.950799 15 H 3.938431 4.929320 4.472293 5.953386 5.258287 16 H 3.164763 4.714978 4.411737 5.786408 5.329564 11 12 13 14 15 11 H 0.000000 12 C 2.628024 0.000000 13 C 3.080348 1.314937 0.000000 14 H 2.713847 1.075766 2.076376 0.000000 15 H 3.579754 2.092860 1.074521 2.429087 0.000000 16 H 3.518229 2.092943 1.074895 3.044009 1.823237 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 0.978723 -1.107964 0.093069 2 6 0 -0.508471 -1.028048 -0.312079 3 1 0 1.473301 -1.828858 -0.555528 4 1 0 1.035813 -1.526939 1.096321 5 1 0 -0.596162 -0.874943 -1.383024 6 1 0 -0.948346 -2.006099 -0.111359 7 6 0 1.814716 0.159525 0.086591 8 6 0 1.459506 1.399115 -0.185340 9 1 0 2.842097 -0.020368 0.355353 10 1 0 2.189082 2.187898 -0.134598 11 1 0 0.463159 1.715151 -0.462220 12 6 0 -1.327468 0.010584 0.429194 13 6 0 -2.386978 0.619454 -0.056371 14 1 0 -0.928837 0.297357 1.386340 15 1 0 -2.955430 1.322346 0.524491 16 1 0 -2.754842 0.418453 -1.046156 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7886821 2.3460338 1.8021334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8582621002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685007815 A.U. after 11 cycles Convg = 0.8349D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001549926 -0.000210943 0.003825911 2 6 0.003581878 -0.001807609 -0.005843867 3 1 0.000382129 -0.001485465 0.000163294 4 1 -0.000407049 0.000048252 0.000295144 5 1 -0.002358277 -0.000305623 0.000097968 6 1 -0.002075407 0.001388036 0.000002765 7 6 0.001233390 -0.003193671 -0.002187085 8 6 -0.001521520 -0.004681720 -0.004046879 9 1 0.000051314 0.000333871 0.000344528 10 1 0.000663281 -0.000022947 -0.000146909 11 1 0.003820620 0.007334107 0.003897887 12 6 -0.009923412 0.009411324 -0.000200971 13 6 0.003821488 -0.003925744 0.000739823 14 1 0.005074189 -0.004517005 0.003552484 15 1 -0.001980826 0.001779379 -0.000778498 16 1 0.001188129 -0.000144241 0.000284405 ------------------------------------------------------------------- Cartesian Forces: Max 0.009923412 RMS 0.003256036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008031421 RMS 0.001492797 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.25D-03 DEPred=-3.30D-03 R= 9.85D-01 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 5.0454D+00 1.0196D+00 Trust test= 9.85D-01 RLast= 3.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00435 0.01310 0.01536 0.02210 Eigenvalues --- 0.02341 0.02989 0.03087 0.03349 0.03880 Eigenvalues --- 0.04299 0.04891 0.05543 0.07071 0.09011 Eigenvalues --- 0.09679 0.10393 0.10689 0.12694 0.13919 Eigenvalues --- 0.14635 0.15997 0.16026 0.16087 0.16152 Eigenvalues --- 0.20182 0.20871 0.27987 0.28817 0.30018 Eigenvalues --- 0.31343 0.31352 0.31548 0.31897 0.33869 Eigenvalues --- 0.33877 0.33892 0.34221 0.34867 0.50668 Eigenvalues --- 0.57939 0.62766 RFO step: Lambda=-2.00387299D-03 EMin= 2.69577762D-03 Quartic linear search produced a step of 0.06580. Iteration 1 RMS(Cart)= 0.05027457 RMS(Int)= 0.00126650 Iteration 2 RMS(Cart)= 0.00143682 RMS(Int)= 0.00044239 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00044239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91672 -0.00087 0.00119 -0.00754 -0.00662 2.91010 R2 2.05709 -0.00104 -0.00005 -0.00205 -0.00209 2.05500 R3 2.05739 0.00019 -0.00021 0.00236 0.00215 2.05953 R4 2.86931 -0.00183 -0.00163 -0.00715 -0.00859 2.86072 R5 2.05107 -0.00011 -0.00034 0.00072 0.00037 2.05144 R6 2.06176 -0.00207 -0.00029 -0.00558 -0.00586 2.05590 R7 2.86529 -0.00143 0.00170 0.00264 0.00426 2.86955 R8 2.49036 -0.00187 -0.00212 -0.00399 -0.00569 2.48467 R9 2.03539 0.00042 0.00001 0.00144 0.00145 2.03684 R10 2.03269 -0.00064 -0.00031 -0.00007 -0.00038 2.03232 R11 2.04340 -0.00803 -0.00224 -0.01504 -0.01695 2.02644 R12 4.96625 -0.00184 -0.00253 0.07984 0.07706 5.04331 R13 2.48487 0.00159 0.00024 0.00166 0.00191 2.48678 R14 2.03290 0.00039 0.00003 0.00175 0.00177 2.03468 R15 2.03055 -0.00089 -0.00014 -0.00141 -0.00155 2.02900 R16 2.03126 0.00022 0.00003 0.00127 0.00130 2.03256 A1 1.89195 -0.00069 0.00111 -0.00194 -0.00034 1.89162 A2 1.88845 0.00053 -0.00155 0.00292 0.00155 1.89000 A3 2.07850 -0.00077 0.00107 -0.01590 -0.01610 2.06240 A4 1.84458 0.00004 0.00117 0.00609 0.00710 1.85168 A5 1.87562 -0.00003 -0.00063 0.00102 0.00063 1.87625 A6 1.87162 0.00101 -0.00109 0.01032 0.00967 1.88129 A7 1.92213 0.00035 -0.00415 -0.00290 -0.00699 1.91514 A8 1.86896 -0.00035 -0.00001 -0.00103 -0.00042 1.86854 A9 2.01263 -0.00145 0.00489 -0.01783 -0.01439 1.99824 A10 1.84981 0.00054 0.00227 0.01655 0.01862 1.86843 A11 1.91997 0.00074 -0.00325 -0.00089 -0.00377 1.91620 A12 1.88215 0.00030 0.00039 0.00947 0.01008 1.89224 A13 2.26228 0.00079 -0.00048 -0.00295 -0.00386 2.25842 A14 1.96567 -0.00058 0.00050 0.00362 0.00432 1.96999 A15 2.05521 -0.00020 -0.00002 -0.00063 -0.00044 2.05477 A16 2.09118 0.00069 -0.00017 0.00068 0.00063 2.09180 A17 2.18476 -0.00160 -0.00031 0.00062 0.00006 2.18482 A18 2.00724 0.00091 0.00050 -0.00131 -0.00069 2.00655 A19 1.92986 0.00213 0.00395 -0.02204 -0.01872 1.91114 A20 1.48111 -0.00147 -0.00042 -0.05267 -0.05414 1.42698 A21 2.17959 -0.00168 -0.00023 -0.00450 -0.00458 2.17501 A22 2.00141 0.00281 0.00169 0.01538 0.01728 2.01869 A23 1.69453 0.00113 0.00132 0.02337 0.02550 1.72003 A24 1.44689 0.00277 0.00148 0.06096 0.06270 1.50959 A25 2.09866 -0.00095 -0.00122 -0.00835 -0.01051 2.08815 A26 2.12886 -0.00057 -0.00005 -0.00315 -0.00325 2.12561 A27 2.12845 0.00003 -0.00007 0.00127 0.00116 2.12961 A28 2.02533 0.00056 0.00017 0.00237 0.00249 2.02782 D1 -0.88179 -0.00085 0.00122 -0.08907 -0.08797 -0.96975 D2 1.12192 -0.00023 0.00177 -0.07158 -0.06979 1.05213 D3 -3.06698 -0.00101 0.00510 -0.07148 -0.06629 -3.13327 D4 -2.87430 -0.00082 0.00007 -0.09670 -0.09691 -2.97122 D5 -0.87060 -0.00019 0.00061 -0.07922 -0.07873 -0.94933 D6 1.22369 -0.00098 0.00395 -0.07912 -0.07524 1.14845 D7 1.26783 -0.00209 0.00211 -0.10147 -0.09945 1.16838 D8 -3.01166 -0.00147 0.00265 -0.08399 -0.08127 -3.09292 D9 -0.91737 -0.00225 0.00599 -0.08389 -0.07777 -0.99513 D10 0.04006 0.00036 -0.00183 -0.00861 -0.01080 0.02926 D11 -3.10959 0.00089 -0.00245 -0.00278 -0.00567 -3.11526 D12 2.19769 -0.00119 -0.00009 -0.02225 -0.02256 2.17514 D13 -0.95196 -0.00066 -0.00071 -0.01642 -0.01742 -0.96938 D14 -2.10931 -0.00068 0.00043 -0.00986 -0.00940 -2.11871 D15 1.02423 -0.00015 -0.00019 -0.00403 -0.00427 1.01996 D16 0.98788 0.00085 -0.00616 0.07747 0.07041 1.05829 D17 2.64715 0.00125 -0.00483 0.06966 0.06461 2.71176 D18 -0.40410 -0.00104 -0.00731 0.03767 0.03019 -0.37391 D19 -1.19844 0.00089 -0.00179 0.09606 0.09377 -1.10466 D20 0.46084 0.00129 -0.00046 0.08825 0.08797 0.54881 D21 -2.59042 -0.00100 -0.00294 0.05626 0.05355 -2.53686 D22 3.07492 -0.00031 -0.00302 0.07164 0.06793 -3.14033 D23 -1.54899 0.00009 -0.00169 0.06383 0.06213 -1.48686 D24 1.68294 -0.00220 -0.00417 0.03184 0.02772 1.71065 D25 3.13398 0.00059 0.00133 0.00534 0.00628 3.14026 D26 -0.00265 0.00086 -0.00058 0.00885 0.00773 0.00508 D27 0.00079 0.00004 0.00198 -0.00076 0.00092 0.00171 D28 -3.13583 0.00031 0.00007 0.00275 0.00237 -3.13346 D29 0.41955 0.00001 0.00037 0.02327 0.02308 0.44263 D30 -2.71728 0.00027 -0.00145 0.02663 0.02446 -2.69282 D31 -0.95151 -0.00219 0.00467 -0.07135 -0.06609 -1.01760 D32 -3.12568 -0.00034 0.00497 -0.06157 -0.05555 3.10195 D33 1.06772 0.00050 0.00624 -0.05584 -0.05080 1.01692 D34 3.10051 0.00101 0.00151 0.02922 0.03117 3.13168 D35 -0.00421 0.00022 0.00010 0.01274 0.01328 0.00907 D36 -1.63520 -0.00019 0.00189 -0.01948 -0.01789 -1.65310 D37 1.54327 -0.00098 0.00048 -0.03596 -0.03579 1.50748 D38 -0.13612 0.00359 0.00432 0.06402 0.06821 -0.06791 D39 3.04235 0.00281 0.00291 0.04754 0.05032 3.09266 Item Value Threshold Converged? Maximum Force 0.008031 0.000450 NO RMS Force 0.001493 0.000300 NO Maximum Displacement 0.219948 0.001800 NO RMS Displacement 0.050580 0.001200 NO Predicted change in Energy=-1.179985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835325 -0.267963 0.258863 2 6 0 1.377137 -1.550502 -0.399174 3 1 0 1.365053 0.583454 -0.161896 4 1 0 1.093532 -0.291348 1.317432 5 1 0 1.286970 -1.474923 -1.478357 6 1 0 2.439537 -1.602178 -0.170619 7 6 0 -0.647034 0.019370 0.150601 8 6 0 -1.596132 -0.693434 -0.415000 9 1 0 -0.928777 0.949021 0.617646 10 1 0 -2.611686 -0.339795 -0.400960 11 1 0 -1.451825 -1.636054 -0.905483 12 6 0 0.719775 -2.831529 0.083205 13 6 0 0.660907 -3.948546 -0.609991 14 1 0 0.233946 -2.773783 1.042334 15 1 0 0.191578 -4.832067 -0.220171 16 1 0 1.094121 -4.034573 -1.590708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539961 0.000000 3 H 1.087457 2.147142 0.000000 4 H 1.089857 2.147705 1.739947 0.000000 5 H 2.163023 1.085578 2.444602 3.042155 0.000000 6 H 2.130278 1.087934 2.435484 2.396728 1.747793 7 C 1.513826 2.619927 2.112899 2.118398 2.937139 8 C 2.558730 3.094373 3.234675 3.224483 3.170762 9 H 2.172977 3.549476 2.450098 2.473449 3.895929 10 H 3.510329 4.168516 4.089498 4.084588 4.201050 11 H 2.908338 2.875187 3.662505 3.637091 2.802704 12 C 2.572173 1.518500 3.484045 2.848777 2.144894 13 C 3.785766 2.511582 4.608214 4.156589 2.695335 14 H 2.693440 2.209354 3.741740 2.641411 3.024861 15 H 4.634105 3.493746 5.541508 4.878102 3.748778 16 H 4.204192 2.769559 4.841599 4.740149 2.569362 6 7 8 9 10 6 H 0.000000 7 C 3.501360 0.000000 8 C 4.143931 1.314831 0.000000 9 H 4.298316 1.077850 2.051677 0.000000 10 H 5.211672 2.071974 1.075457 2.351762 0.000000 11 H 3.960287 2.122129 1.072348 3.045671 1.811107 12 C 2.129158 3.162330 3.191094 4.158835 4.188292 13 C 2.976914 4.246595 3.965855 5.293425 4.876131 14 H 2.776427 3.061539 3.130633 3.923207 4.013107 15 H 3.935474 4.937325 4.512443 5.947950 5.298253 16 H 3.121432 4.743229 4.447803 5.814219 5.366553 11 12 13 14 15 11 H 0.000000 12 C 2.668804 0.000000 13 C 3.146200 1.315947 0.000000 14 H 2.816070 1.076704 2.071845 0.000000 15 H 3.658541 2.091216 1.073703 2.415004 0.000000 16 H 3.564305 2.095098 1.075583 3.043419 1.824541 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 0.967649 -1.105861 0.107734 2 6 0 -0.496601 -0.993277 -0.355707 3 1 0 1.470988 -1.836843 -0.520659 4 1 0 0.976329 -1.517808 1.116700 5 1 0 -0.528620 -0.750108 -1.413215 6 1 0 -0.944267 -1.978195 -0.241114 7 6 0 1.813924 0.149310 0.113323 8 6 0 1.480634 1.381917 -0.200327 9 1 0 2.829118 -0.031294 0.427209 10 1 0 2.213600 2.166573 -0.139628 11 1 0 0.506330 1.696340 -0.519390 12 6 0 -1.329546 0.006323 0.427138 13 6 0 -2.405306 0.607297 -0.034690 14 1 0 -0.958957 0.256354 1.406648 15 1 0 -2.966084 1.301131 0.562771 16 1 0 -2.782958 0.419598 -1.024149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8870705 2.3207016 1.8064514 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1032408407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686601051 A.U. after 11 cycles Convg = 0.4543D-08 -V/T = 2.0019 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 -0.000508910 -0.000727245 0.003567353 2 6 -0.000323179 -0.001765362 -0.003744771 3 1 0.000807472 -0.000501889 0.000433152 4 1 -0.000562372 0.000602509 -0.000613440 5 1 -0.000364112 -0.000619608 0.000509346 6 1 -0.000345862 0.000247626 -0.000655993 7 6 0.001718184 0.000768079 0.000684944 8 6 -0.005078613 -0.001181253 -0.002929189 9 1 0.000266458 -0.000053831 0.000131649 10 1 0.000482747 0.000013711 -0.000092177 11 1 0.004709667 0.000914824 0.001227165 12 6 -0.006226693 0.004852701 -0.000246996 13 6 0.002334650 -0.001680053 0.000212137 14 1 0.003620548 -0.001533449 0.001419311 15 1 -0.000397629 0.000485549 -0.000173786 16 1 -0.000132355 0.000177693 0.000271295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226693 RMS 0.001977208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002156928 RMS 0.000834639 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.59D-03 DEPred=-1.18D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D+00 1.1131D+00 Trust test= 1.35D+00 RLast= 3.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00453 0.01302 0.01555 0.02214 Eigenvalues --- 0.02299 0.02483 0.03085 0.03217 0.03744 Eigenvalues --- 0.04202 0.04907 0.05504 0.06450 0.08695 Eigenvalues --- 0.09341 0.10277 0.10552 0.12681 0.13782 Eigenvalues --- 0.14136 0.16013 0.16023 0.16079 0.16146 Eigenvalues --- 0.19995 0.20846 0.28082 0.29400 0.29936 Eigenvalues --- 0.31340 0.31367 0.31685 0.31815 0.33870 Eigenvalues --- 0.33878 0.33902 0.34130 0.34875 0.52034 Eigenvalues --- 0.60628 0.64771 RFO step: Lambda=-7.63405387D-04 EMin= 2.39055968D-03 Quartic linear search produced a step of 1.08881. Iteration 1 RMS(Cart)= 0.08109164 RMS(Int)= 0.00332313 Iteration 2 RMS(Cart)= 0.00371135 RMS(Int)= 0.00157936 Iteration 3 RMS(Cart)= 0.00000801 RMS(Int)= 0.00157935 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91010 0.00113 -0.00721 0.00732 -0.00087 2.90924 R2 2.05500 -0.00017 -0.00228 0.00245 0.00017 2.05517 R3 2.05953 -0.00074 0.00234 -0.00489 -0.00256 2.05697 R4 2.86072 0.00004 -0.00936 0.00257 -0.00596 2.85476 R5 2.05144 -0.00052 0.00040 -0.00321 -0.00281 2.04864 R6 2.05590 -0.00049 -0.00638 0.00245 -0.00394 2.05196 R7 2.86955 -0.00180 0.00464 -0.00538 -0.00084 2.86871 R8 2.48467 0.00209 -0.00619 0.00707 0.00257 2.48724 R9 2.03684 -0.00006 0.00158 -0.00075 0.00083 2.03767 R10 2.03232 -0.00045 -0.00041 -0.00190 -0.00231 2.03001 R11 2.02644 -0.00121 -0.01846 0.00495 -0.01234 2.01411 R12 5.04331 -0.00166 0.08391 -0.00588 0.07690 5.12021 R13 2.48678 0.00062 0.00208 0.00053 0.00260 2.48938 R14 2.03468 -0.00045 0.00193 -0.00186 0.00007 2.03475 R15 2.02900 -0.00029 -0.00168 0.00049 -0.00119 2.02781 R16 2.03256 -0.00031 0.00142 -0.00146 -0.00005 2.03251 A1 1.89162 -0.00055 -0.00037 0.00597 0.00745 1.89906 A2 1.89000 0.00066 0.00169 0.00543 0.00767 1.89767 A3 2.06240 -0.00014 -0.01753 -0.00910 -0.03102 2.03138 A4 1.85168 -0.00026 0.00773 -0.00573 0.00138 1.85306 A5 1.87625 -0.00003 0.00068 0.00362 0.00537 1.88162 A6 1.88129 0.00029 0.01053 -0.00024 0.01181 1.89310 A7 1.91514 0.00050 -0.00761 0.00710 -0.00064 1.91451 A8 1.86854 0.00005 -0.00045 0.00801 0.01009 1.87863 A9 1.99824 -0.00047 -0.01567 -0.00843 -0.02864 1.96960 A10 1.86843 -0.00012 0.02028 -0.00776 0.01182 1.88025 A11 1.91620 0.00042 -0.00410 0.00261 -0.00042 1.91578 A12 1.89224 -0.00039 0.01098 -0.00170 0.01038 1.90262 A13 2.25842 -0.00047 -0.00420 -0.01027 -0.01581 2.24261 A14 1.96999 -0.00005 0.00471 0.00383 0.00919 1.97918 A15 2.05477 0.00052 -0.00048 0.00645 0.00659 2.06136 A16 2.09180 0.00089 0.00068 0.00592 0.00703 2.09883 A17 2.18482 -0.00199 0.00006 -0.01327 -0.01407 2.17075 A18 2.00655 0.00110 -0.00075 0.00735 0.00704 2.01359 A19 1.91114 0.00216 -0.02038 0.00706 -0.01561 1.89552 A20 1.42698 -0.00072 -0.05894 -0.02728 -0.08989 1.33709 A21 2.17501 -0.00082 -0.00499 0.00442 0.00017 2.17518 A22 2.01869 0.00094 0.01881 -0.00675 0.01280 2.03149 A23 1.72003 0.00033 0.02777 0.01332 0.04407 1.76411 A24 1.50959 0.00185 0.06827 0.02968 0.09786 1.60745 A25 2.08815 -0.00004 -0.01144 0.00321 -0.01163 2.07652 A26 2.12561 -0.00014 -0.00353 0.00105 -0.00260 2.12301 A27 2.12961 -0.00007 0.00126 -0.00102 0.00012 2.12972 A28 2.02782 0.00022 0.00271 0.00004 0.00262 2.03045 D1 -0.96975 -0.00052 -0.09578 -0.03718 -0.13334 -1.10310 D2 1.05213 -0.00037 -0.07598 -0.03830 -0.11407 0.93806 D3 -3.13327 -0.00112 -0.07218 -0.04002 -0.11177 3.03815 D4 -2.97122 -0.00027 -0.10552 -0.03635 -0.14292 -3.11414 D5 -0.94933 -0.00012 -0.08572 -0.03747 -0.12365 -1.07298 D6 1.14845 -0.00087 -0.08192 -0.03919 -0.12135 1.02711 D7 1.16838 -0.00113 -0.10828 -0.03392 -0.14247 1.02591 D8 -3.09292 -0.00098 -0.08848 -0.03504 -0.12319 3.06707 D9 -0.99513 -0.00173 -0.08467 -0.03676 -0.12089 -1.11603 D10 0.02926 0.00033 -0.01176 -0.01177 -0.02482 0.00444 D11 -3.11526 0.00069 -0.00617 -0.00474 -0.01254 -3.12780 D12 2.17514 -0.00053 -0.02456 -0.00726 -0.03253 2.14260 D13 -0.96938 -0.00018 -0.01897 -0.00023 -0.02026 -0.98964 D14 -2.11871 -0.00071 -0.01024 -0.01223 -0.02236 -2.14107 D15 1.01996 -0.00035 -0.00465 -0.00520 -0.01009 1.00987 D16 1.05829 0.00098 0.07667 0.03881 0.11226 1.17055 D17 2.71176 0.00097 0.07034 0.03608 0.10525 2.81701 D18 -0.37391 -0.00055 0.03288 0.01763 0.04983 -0.32408 D19 -1.10466 0.00034 0.10210 0.03358 0.13398 -0.97068 D20 0.54881 0.00032 0.09578 0.03084 0.12697 0.67578 D21 -2.53686 -0.00120 0.05831 0.01240 0.07156 -2.46531 D22 -3.14033 0.00047 0.07397 0.04240 0.11399 -3.02635 D23 -1.48686 0.00046 0.06765 0.03967 0.10698 -1.37989 D24 1.71065 -0.00106 0.03018 0.02122 0.05156 1.76221 D25 3.14026 0.00033 0.00684 0.01149 0.01684 -3.12608 D26 0.00508 0.00074 0.00842 0.01150 0.01783 0.02291 D27 0.00171 -0.00004 0.00100 0.00418 0.00407 0.00579 D28 -3.13346 0.00037 0.00258 0.00419 0.00506 -3.12841 D29 0.44263 -0.00039 0.02513 0.01241 0.03542 0.47805 D30 -2.69282 0.00001 0.02664 0.01243 0.03636 -2.65646 D31 -1.01760 -0.00138 -0.07196 -0.04244 -0.11217 -1.12977 D32 3.10195 -0.00046 -0.06049 -0.04365 -0.10004 3.00191 D33 1.01692 -0.00068 -0.05531 -0.05119 -0.11073 0.90619 D34 3.13168 0.00003 0.03394 -0.01142 0.02395 -3.12756 D35 0.00907 -0.00032 0.01446 -0.01568 0.00021 0.00928 D36 -1.65310 -0.00070 -0.01948 -0.03517 -0.05585 -1.70894 D37 1.50748 -0.00105 -0.03896 -0.03943 -0.07958 1.42790 D38 -0.06791 0.00163 0.07426 0.00741 0.08143 0.01352 D39 3.09266 0.00128 0.05478 0.00316 0.05770 -3.13283 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.333451 0.001800 NO RMS Displacement 0.082011 0.001200 NO Predicted change in Energy=-1.080845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829544 -0.287110 0.292195 2 6 0 1.327486 -1.541441 -0.448598 3 1 0 1.379244 0.577236 -0.073176 4 1 0 1.079960 -0.381848 1.347258 5 1 0 1.110516 -1.450934 -1.506894 6 1 0 2.406505 -1.584154 -0.334730 7 6 0 -0.644970 0.020224 0.176086 8 6 0 -1.572342 -0.648634 -0.475809 9 1 0 -0.938550 0.915004 0.701337 10 1 0 -2.588306 -0.299684 -0.481315 11 1 0 -1.395962 -1.549480 -1.017415 12 6 0 0.722016 -2.824396 0.091704 13 6 0 0.695370 -3.970703 -0.556843 14 1 0 0.288716 -2.771778 1.076011 15 1 0 0.242658 -4.846625 -0.133413 16 1 0 1.120543 -4.080527 -1.538675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539502 0.000000 3 H 1.087548 2.152305 0.000000 4 H 1.088504 2.151982 1.739840 0.000000 5 H 2.161054 1.084093 2.498247 3.047961 0.000000 6 H 2.135923 1.085851 2.407340 2.456491 1.752514 7 C 1.510671 2.592221 2.114198 2.123368 2.842262 8 C 2.547467 3.034279 3.221294 3.229467 2.984049 9 H 2.176840 3.534317 2.467007 2.484637 3.830485 10 H 3.504309 4.108097 4.083751 4.099586 4.007302 11 H 2.874289 2.782228 3.621640 3.617352 2.555726 12 C 2.547464 1.518056 3.468462 2.769581 2.143093 13 C 3.782555 2.512489 4.624431 4.080857 2.724734 14 H 2.660909 2.217477 3.704831 2.532076 3.015192 15 H 4.616790 3.492912 5.541996 4.777834 3.764352 16 H 4.222177 2.770930 4.889721 4.691534 2.629804 6 7 8 9 10 6 H 0.000000 7 C 3.485178 0.000000 8 C 4.089784 1.316190 0.000000 9 H 4.302165 1.078290 2.057263 0.000000 10 H 5.159408 2.076312 1.074234 2.365550 0.000000 11 H 3.863421 2.110072 1.065819 3.039246 1.808612 12 C 2.134842 3.157155 3.212489 4.136694 4.202470 13 C 2.944984 4.273311 4.023086 5.303097 4.925912 14 H 2.808144 3.078459 3.221711 3.903706 4.100460 15 H 3.920010 4.956802 4.586348 5.940406 5.367501 16 H 3.055333 4.782635 4.489900 5.849175 5.400773 11 12 13 14 15 11 H 0.000000 12 C 2.709499 0.000000 13 C 3.232354 1.317325 0.000000 14 H 2.952048 1.076743 2.066156 0.000000 15 H 3.786515 2.090424 1.073071 2.402044 0.000000 16 H 3.607036 2.096385 1.075559 3.039958 1.825472 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 0.949043 -1.104743 0.126610 2 6 0 -0.475507 -0.928692 -0.429924 3 1 0 1.466606 -1.855689 -0.465816 4 1 0 0.882753 -1.507440 1.135709 5 1 0 -0.427030 -0.553933 -1.446026 6 1 0 -0.940125 -1.909626 -0.461072 7 6 0 1.814118 0.133227 0.161306 8 6 0 1.510275 1.355889 -0.219659 9 1 0 2.804883 -0.047358 0.546644 10 1 0 2.239225 2.141757 -0.148795 11 1 0 0.559816 1.647888 -0.603501 12 6 0 -1.329587 -0.003661 0.418226 13 6 0 -2.432189 0.586412 0.004190 14 1 0 -0.992306 0.169242 1.426057 15 1 0 -2.993020 1.242490 0.641773 16 1 0 -2.817720 0.442074 -0.989470 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0427728 2.2833592 1.8163983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4456489796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687775140 A.U. after 11 cycles Convg = 0.7232D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838757 -0.000592987 0.000040311 2 6 -0.002512728 -0.000268614 0.001261017 3 1 0.000277732 -0.000262483 0.000132489 4 1 -0.000149363 0.000248644 -0.000096488 5 1 0.000958720 -0.000054527 -0.000358251 6 1 0.000466991 -0.000344401 -0.000663138 7 6 -0.001192745 0.001998011 0.001008654 8 6 -0.002829605 0.003757665 0.000758805 9 1 0.000077395 -0.000439940 -0.000243328 10 1 -0.000108017 0.000056646 0.000295992 11 1 0.004091621 -0.003737802 -0.001560199 12 6 -0.000807304 -0.002526264 -0.000053786 13 6 -0.000049650 0.001224614 -0.000446625 14 1 0.000782192 0.001283952 -0.000366755 15 1 0.001281033 -0.000586086 0.000541218 16 1 -0.001125028 0.000243573 -0.000249914 ------------------------------------------------------------------- Cartesian Forces: Max 0.004091621 RMS 0.001358288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004551613 RMS 0.000785962 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.17D-03 DEPred=-1.08D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 5.71D-01 DXNew= 5.0454D+00 1.7144D+00 Trust test= 1.09D+00 RLast= 5.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00486 0.01313 0.01564 0.02032 Eigenvalues --- 0.02233 0.02260 0.03085 0.03367 0.03855 Eigenvalues --- 0.04255 0.04869 0.05451 0.06027 0.08396 Eigenvalues --- 0.09023 0.10011 0.10374 0.12564 0.13546 Eigenvalues --- 0.13878 0.16013 0.16019 0.16078 0.16147 Eigenvalues --- 0.19673 0.20938 0.28014 0.29157 0.29946 Eigenvalues --- 0.31351 0.31374 0.31679 0.31882 0.33869 Eigenvalues --- 0.33886 0.33903 0.34145 0.34864 0.54125 Eigenvalues --- 0.60372 0.64822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.14095850D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17087 -0.17087 Iteration 1 RMS(Cart)= 0.02147100 RMS(Int)= 0.00036338 Iteration 2 RMS(Cart)= 0.00029555 RMS(Int)= 0.00026551 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026551 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90924 0.00097 -0.00015 0.00308 0.00275 2.91199 R2 2.05517 -0.00011 0.00003 -0.00066 -0.00063 2.05453 R3 2.05697 -0.00015 -0.00044 -0.00008 -0.00051 2.05646 R4 2.85476 0.00156 -0.00102 0.00192 0.00103 2.85579 R5 2.04864 0.00015 -0.00048 0.00067 0.00020 2.04883 R6 2.05196 0.00041 -0.00067 0.00036 -0.00031 2.05165 R7 2.86871 -0.00060 -0.00014 -0.00164 -0.00180 2.86691 R8 2.48724 0.00044 0.00044 -0.00172 -0.00099 2.48625 R9 2.03767 -0.00050 0.00014 -0.00103 -0.00088 2.03679 R10 2.03001 0.00012 -0.00039 -0.00062 -0.00101 2.02899 R11 2.01411 0.00455 -0.00211 0.00343 0.00153 2.01564 R12 5.12021 -0.00099 0.01314 -0.02350 -0.01054 5.10967 R13 2.48938 -0.00069 0.00044 -0.00058 -0.00013 2.48925 R14 2.03475 -0.00059 0.00001 -0.00022 -0.00021 2.03454 R15 2.02781 0.00015 -0.00020 0.00002 -0.00018 2.02763 R16 2.03251 -0.00024 -0.00001 -0.00006 -0.00007 2.03244 A1 1.89906 -0.00045 0.00127 -0.00351 -0.00195 1.89712 A2 1.89767 -0.00003 0.00131 0.00190 0.00331 1.90098 A3 2.03138 0.00084 -0.00530 -0.00005 -0.00605 2.02533 A4 1.85306 0.00002 0.00024 -0.00010 0.00004 1.85309 A5 1.88162 -0.00021 0.00092 0.00105 0.00214 1.88375 A6 1.89310 -0.00023 0.00202 0.00069 0.00296 1.89606 A7 1.91451 -0.00031 -0.00011 0.00023 0.00007 1.91458 A8 1.87863 0.00006 0.00172 -0.00094 0.00117 1.87981 A9 1.96960 0.00118 -0.00489 0.00620 0.00068 1.97028 A10 1.88025 -0.00027 0.00202 -0.00494 -0.00302 1.87722 A11 1.91578 0.00012 -0.00007 0.00211 0.00221 1.91799 A12 1.90262 -0.00084 0.00177 -0.00328 -0.00135 1.90127 A13 2.24261 -0.00139 -0.00270 -0.00980 -0.01266 2.22995 A14 1.97918 0.00075 0.00157 0.00508 0.00672 1.98590 A15 2.06136 0.00063 0.00113 0.00476 0.00596 2.06732 A16 2.09883 0.00049 0.00120 0.00507 0.00629 2.10512 A17 2.17075 -0.00135 -0.00240 -0.01303 -0.01551 2.15524 A18 2.01359 0.00086 0.00120 0.00791 0.00914 2.02272 A19 1.89552 0.00187 -0.00267 0.02059 0.01761 1.91313 A20 1.33709 -0.00087 -0.01536 -0.01451 -0.03041 1.30668 A21 2.17518 0.00009 0.00003 -0.00032 -0.00020 2.17498 A22 2.03149 -0.00105 0.00219 -0.00542 -0.00300 2.02848 A23 1.76411 0.00021 0.00753 0.00551 0.01346 1.77757 A24 1.60745 0.00047 0.01672 0.01802 0.03447 1.64192 A25 2.07652 0.00097 -0.00199 0.00574 0.00302 2.07954 A26 2.12301 0.00017 -0.00044 0.00022 -0.00024 2.12276 A27 2.12972 -0.00001 0.00002 0.00000 0.00000 2.12973 A28 2.03045 -0.00016 0.00045 -0.00021 0.00022 2.03067 D1 -1.10310 0.00011 -0.02278 -0.00289 -0.02573 -1.12883 D2 0.93806 -0.00035 -0.01949 -0.00918 -0.02864 0.90942 D3 3.03815 -0.00064 -0.01910 -0.01009 -0.02911 3.00904 D4 -3.11414 0.00035 -0.02442 -0.00192 -0.02651 -3.14065 D5 -1.07298 -0.00011 -0.02113 -0.00821 -0.02941 -1.10240 D6 1.02711 -0.00039 -0.02073 -0.00912 -0.02989 0.99722 D7 1.02591 0.00008 -0.02434 -0.00433 -0.02873 0.99718 D8 3.06707 -0.00038 -0.02105 -0.01062 -0.03163 3.03544 D9 -1.11603 -0.00067 -0.02066 -0.01153 -0.03211 -1.14814 D10 0.00444 0.00008 -0.00424 0.00078 -0.00365 0.00080 D11 -3.12780 0.00014 -0.00214 -0.00473 -0.00710 -3.13491 D12 2.14260 -0.00009 -0.00556 -0.00304 -0.00872 2.13388 D13 -0.98964 -0.00003 -0.00346 -0.00855 -0.01218 -1.00182 D14 -2.14107 -0.00030 -0.00382 -0.00227 -0.00607 -2.14714 D15 1.00987 -0.00024 -0.00172 -0.00777 -0.00952 1.00035 D16 1.17055 0.00026 0.01918 0.00622 0.02487 1.19542 D17 2.81701 -0.00008 0.01798 0.00327 0.02101 2.83803 D18 -0.32408 -0.00013 0.00851 -0.00852 -0.00013 -0.32421 D19 -0.97068 -0.00025 0.02289 0.00006 0.02268 -0.94800 D20 0.67578 -0.00059 0.02170 -0.00289 0.01883 0.69461 D21 -2.46531 -0.00064 0.01223 -0.01468 -0.00232 -2.46762 D22 -3.02635 0.00051 0.01948 0.00675 0.02586 -3.00049 D23 -1.37989 0.00017 0.01828 0.00379 0.02200 -1.35788 D24 1.76221 0.00012 0.00881 -0.00799 0.00086 1.76307 D25 -3.12608 -0.00010 0.00288 -0.00801 -0.00535 -3.13143 D26 0.02291 0.00013 0.00305 0.00053 0.00328 0.02619 D27 0.00579 -0.00016 0.00070 -0.00229 -0.00175 0.00403 D28 -3.12841 0.00007 0.00086 0.00626 0.00687 -3.12153 D29 0.47805 -0.00005 0.00605 0.00578 0.01152 0.48958 D30 -2.65646 0.00016 0.00621 0.01396 0.01978 -2.63668 D31 -1.12977 0.00013 -0.01917 -0.00909 -0.02789 -1.15766 D32 3.00191 0.00015 -0.01709 -0.00677 -0.02307 2.97884 D33 0.90619 -0.00100 -0.01892 -0.01801 -0.03786 0.86833 D34 -3.12756 -0.00057 0.00409 -0.01820 -0.01390 -3.14146 D35 0.00928 -0.00037 0.00004 -0.01701 -0.01678 -0.00750 D36 -1.70894 -0.00148 -0.00954 -0.03223 -0.04201 -1.75095 D37 1.42790 -0.00128 -0.01360 -0.03105 -0.04488 1.38302 D38 0.01352 -0.00052 0.01391 -0.00613 0.00781 0.02133 D39 -3.13283 -0.00033 0.00986 -0.00495 0.00494 -3.12789 Item Value Threshold Converged? Maximum Force 0.004552 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.079675 0.001800 NO RMS Displacement 0.021517 0.001200 NO Predicted change in Energy=-2.006530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824636 -0.290215 0.300771 2 6 0 1.308243 -1.542441 -0.455938 3 1 0 1.384834 0.570572 -0.055955 4 1 0 1.072357 -0.397423 1.354996 5 1 0 1.068354 -1.448374 -1.509070 6 1 0 2.389636 -1.583772 -0.368795 7 6 0 -0.647308 0.030332 0.180745 8 6 0 -1.564033 -0.632099 -0.491396 9 1 0 -0.944524 0.916037 0.718231 10 1 0 -2.582942 -0.293789 -0.505436 11 1 0 -1.362805 -1.526948 -1.035870 12 6 0 0.720500 -2.828187 0.094534 13 6 0 0.702091 -3.977890 -0.548120 14 1 0 0.312043 -2.776893 1.089356 15 1 0 0.272843 -4.859338 -0.112147 16 1 0 1.108502 -4.084422 -1.538185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540958 0.000000 3 H 1.087212 2.151901 0.000000 4 H 1.088232 2.155502 1.739379 0.000000 5 H 2.162464 1.084197 2.507558 3.050801 0.000000 6 H 2.137950 1.085685 2.397643 2.472670 1.750527 7 C 1.511217 2.589046 2.116008 2.125815 2.825870 8 C 2.539715 3.013296 3.214319 3.227196 2.937929 9 H 2.181569 3.535215 2.478834 2.489670 3.821385 10 H 3.501653 4.086918 4.085634 4.102824 3.958827 11 H 2.846229 2.733324 3.592958 3.594730 2.478028 12 C 2.548465 1.517103 3.466345 2.760648 2.143928 13 C 3.786103 2.511440 4.625675 4.071694 2.730572 14 H 2.658605 2.214546 3.697045 2.512074 3.014761 15 H 4.620807 3.491712 5.542888 4.764495 3.770796 16 H 4.225914 2.769986 4.893091 4.686765 2.636515 6 7 8 9 10 6 H 0.000000 7 C 3.482866 0.000000 8 C 4.068441 1.315665 0.000000 9 H 4.306657 1.077822 2.060027 0.000000 10 H 5.138994 2.079081 1.073697 2.376016 0.000000 11 H 3.811697 2.101717 1.066631 3.036446 1.814050 12 C 2.132898 3.170088 3.222609 4.144938 4.206645 13 C 2.934581 4.291616 4.041393 5.316531 4.936179 14 H 2.804662 3.102650 3.258616 3.918472 4.134018 15 H 3.908454 4.984109 4.624662 5.960408 5.399484 16 H 3.043358 4.792577 4.489627 5.857553 5.390940 11 12 13 14 15 11 H 0.000000 12 C 2.703922 0.000000 13 C 3.241730 1.317255 0.000000 14 H 2.980615 1.076633 2.067814 0.000000 15 H 3.825367 2.090141 1.072975 2.404522 0.000000 16 H 3.591707 2.096293 1.075523 3.041045 1.825488 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 0.948039 -1.102144 0.127593 2 6 0 -0.468880 -0.906007 -0.445490 3 1 0 1.461740 -1.856302 -0.463498 4 1 0 0.868461 -1.508200 1.134089 5 1 0 -0.404276 -0.502291 -1.449643 6 1 0 -0.935188 -1.883978 -0.515074 7 6 0 1.822355 0.129690 0.171546 8 6 0 1.517890 1.348288 -0.219983 9 1 0 2.806615 -0.049951 0.572372 10 1 0 2.236459 2.142487 -0.144280 11 1 0 0.563480 1.619410 -0.611514 12 6 0 -1.335205 -0.007808 0.417250 13 6 0 -2.442734 0.578219 0.010910 14 1 0 -1.011526 0.130641 1.434699 15 1 0 -3.019406 1.205315 0.663195 16 1 0 -2.815160 0.461432 -0.991292 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1093238 2.2648947 1.8151794 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4718250928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688071620 A.U. after 10 cycles Convg = 0.6867D-08 -V/T = 2.0017 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 0.000906431 -0.000528962 -0.000886249 2 6 -0.002292390 0.000727176 0.001334298 3 1 0.000208961 0.000099178 0.000109653 4 1 -0.000088271 -0.000009904 -0.000080375 5 1 0.000891014 0.000059668 -0.000283712 6 1 0.000552080 -0.000296672 -0.000332674 7 6 -0.000652850 0.001610749 0.001484684 8 6 -0.001974269 0.002467034 0.000988550 9 1 0.000158926 -0.000158452 -0.000294764 10 1 -0.000210367 0.000058382 -0.000027722 11 1 0.002397367 -0.003147133 -0.001826069 12 6 0.000716481 -0.002801253 0.000585640 13 6 -0.000866693 0.001346975 -0.000494057 14 1 0.000073724 0.000985387 -0.000551624 15 1 0.001111700 -0.000593893 0.000432696 16 1 -0.000931843 0.000181720 -0.000158275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003147133 RMS 0.001134373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003766179 RMS 0.000603122 Search for a local minimum. Step number 12 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -2.96D-04 DEPred=-2.01D-04 R= 1.48D+00 SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D+00 4.4785D-01 Trust test= 1.48D+00 RLast= 1.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00290 0.00513 0.01298 0.01408 0.01668 Eigenvalues --- 0.02234 0.02413 0.03080 0.03309 0.03935 Eigenvalues --- 0.03984 0.04299 0.04931 0.05764 0.08407 Eigenvalues --- 0.09044 0.09964 0.10419 0.12336 0.13436 Eigenvalues --- 0.13680 0.16005 0.16015 0.16078 0.16180 Eigenvalues --- 0.19473 0.20819 0.27895 0.28999 0.30281 Eigenvalues --- 0.31331 0.31358 0.31680 0.31811 0.33869 Eigenvalues --- 0.33880 0.33898 0.34158 0.34861 0.48536 Eigenvalues --- 0.60328 0.63401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-8.24693189D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.31377 -1.60166 0.28790 Iteration 1 RMS(Cart)= 0.02139110 RMS(Int)= 0.00057862 Iteration 2 RMS(Cart)= 0.00044178 RMS(Int)= 0.00041200 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00041200 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91199 0.00017 0.00386 -0.00368 0.00035 2.91234 R2 2.05453 0.00015 -0.00088 0.00144 0.00056 2.05509 R3 2.05646 -0.00010 0.00006 -0.00059 -0.00053 2.05593 R4 2.85579 0.00116 0.00307 0.00016 0.00301 2.85880 R5 2.04883 0.00008 0.00106 -0.00046 0.00061 2.04944 R6 2.05165 0.00053 0.00072 0.00160 0.00232 2.05397 R7 2.86691 0.00025 -0.00212 0.00285 0.00072 2.86763 R8 2.48625 0.00103 -0.00204 0.00285 0.00045 2.48670 R9 2.03679 -0.00032 -0.00140 -0.00002 -0.00142 2.03537 R10 2.02899 0.00022 -0.00067 0.00026 -0.00041 2.02859 R11 2.01564 0.00377 0.00557 0.00206 0.00744 2.02308 R12 5.10967 -0.00050 -0.03599 0.00797 -0.02775 5.08193 R13 2.48925 -0.00070 -0.00092 -0.00042 -0.00134 2.48791 R14 2.03454 -0.00049 -0.00029 -0.00093 -0.00123 2.03331 R15 2.02763 0.00022 0.00011 0.00046 0.00057 2.02820 R16 2.03244 -0.00022 -0.00008 -0.00049 -0.00056 2.03188 A1 1.89712 -0.00019 -0.00470 0.00460 -0.00055 1.89656 A2 1.90098 -0.00017 0.00215 -0.00274 -0.00070 1.90028 A3 2.02533 0.00064 0.00098 -0.00242 -0.00044 2.02489 A4 1.85309 0.00004 -0.00035 0.00022 0.00003 1.85312 A5 1.88375 -0.00012 0.00126 0.00287 0.00380 1.88755 A6 1.89606 -0.00025 0.00049 -0.00226 -0.00206 1.89400 A7 1.91458 -0.00028 0.00027 0.00227 0.00233 1.91691 A8 1.87981 -0.00001 -0.00136 -0.00135 -0.00327 1.87654 A9 1.97028 0.00097 0.00914 -0.00083 0.00947 1.97975 A10 1.87722 -0.00019 -0.00737 -0.00200 -0.00915 1.86807 A11 1.91799 0.00005 0.00303 0.00392 0.00661 1.92460 A12 1.90127 -0.00059 -0.00476 -0.00226 -0.00739 1.89388 A13 2.22995 -0.00104 -0.01208 -0.00327 -0.01494 2.21501 A14 1.98590 0.00048 0.00619 0.00031 0.00626 1.99217 A15 2.06732 0.00056 0.00593 0.00288 0.00859 2.07591 A16 2.10512 0.00037 0.00624 0.00195 0.00796 2.11307 A17 2.15524 -0.00070 -0.01632 -0.00007 -0.01598 2.13926 A18 2.02272 0.00032 0.00998 -0.00164 0.00810 2.03083 A19 1.91313 0.00091 0.02763 0.00042 0.02870 1.94184 A20 1.30668 -0.00045 -0.01407 -0.00897 -0.02201 1.28468 A21 2.17498 0.00022 -0.00031 0.00202 0.00130 2.17629 A22 2.02848 -0.00083 -0.00763 -0.00196 -0.00958 2.01890 A23 1.77757 -0.00025 0.00499 -0.01295 -0.00868 1.76889 A24 1.64192 0.00028 0.01711 0.01471 0.03169 1.67360 A25 2.07954 0.00062 0.00732 0.00011 0.00822 2.08777 A26 2.12276 0.00024 0.00043 0.00156 0.00201 2.12478 A27 2.12973 -0.00006 -0.00003 -0.00087 -0.00087 2.12885 A28 2.03067 -0.00018 -0.00046 -0.00068 -0.00112 2.02955 D1 -1.12883 0.00018 0.00458 -0.01517 -0.01048 -1.13931 D2 0.90942 -0.00021 -0.00478 -0.01708 -0.02195 0.88747 D3 3.00904 -0.00036 -0.00607 -0.02132 -0.02758 2.98146 D4 -3.14065 0.00032 0.00632 -0.01643 -0.00984 3.13270 D5 -1.10240 -0.00007 -0.00304 -0.01835 -0.02130 -1.12370 D6 0.99722 -0.00022 -0.00433 -0.02259 -0.02693 0.97029 D7 0.99718 0.00033 0.00327 -0.00948 -0.00623 0.99096 D8 3.03544 -0.00006 -0.00609 -0.01140 -0.01770 3.01774 D9 -1.14814 -0.00021 -0.00738 -0.01563 -0.02332 -1.17146 D10 0.00080 -0.00005 0.00235 0.00408 0.00676 0.00755 D11 -3.13491 0.00005 -0.00572 0.02169 0.01645 -3.11846 D12 2.13388 0.00005 -0.00209 0.01068 0.00870 2.14258 D13 -1.00182 0.00016 -0.01017 0.02828 0.01839 -0.98343 D14 -2.14714 -0.00009 -0.00154 0.01127 0.00965 -2.13749 D15 1.00035 0.00002 -0.00961 0.02887 0.01934 1.01969 D16 1.19542 0.00032 0.00035 0.01048 0.01155 1.20697 D17 2.83803 -0.00035 -0.00269 -0.01201 -0.01440 2.82363 D18 -0.32421 -0.00002 -0.01452 -0.00252 -0.01688 -0.34109 D19 -0.94800 -0.00003 -0.00877 0.00524 -0.00325 -0.95125 D20 0.69461 -0.00070 -0.01182 -0.01724 -0.02920 0.66541 D21 -2.46762 -0.00037 -0.02364 -0.00776 -0.03168 -2.49931 D22 -3.00049 0.00052 0.00115 0.00672 0.00837 -2.99212 D23 -1.35788 -0.00015 -0.00189 -0.01576 -0.01758 -1.37546 D24 1.76307 0.00018 -0.01372 -0.00628 -0.02006 1.74300 D25 -3.13143 0.00008 -0.01187 0.02033 0.00894 -3.12249 D26 0.02619 0.00004 -0.00082 0.00121 0.00106 0.02725 D27 0.00403 -0.00003 -0.00348 0.00199 -0.00118 0.00286 D28 -3.12153 -0.00007 0.00758 -0.01712 -0.00906 -3.13059 D29 0.48958 0.00007 0.00494 -0.00154 0.00404 0.49362 D30 -2.63668 0.00003 0.01552 -0.01986 -0.00350 -2.64018 D31 -1.15766 0.00032 -0.00435 -0.00260 -0.00738 -1.16504 D32 2.97884 0.00008 -0.00150 -0.00644 -0.00915 2.96969 D33 0.86833 -0.00059 -0.01786 -0.00808 -0.02509 0.84325 D34 -3.14146 -0.00041 -0.02516 -0.00280 -0.02841 3.11331 D35 -0.00750 -0.00019 -0.02210 -0.00090 -0.02346 -0.03095 D36 -1.75095 -0.00111 -0.03911 -0.02215 -0.06088 -1.81183 D37 1.38302 -0.00090 -0.03605 -0.02026 -0.05592 1.32709 D38 0.02133 -0.00073 -0.01318 -0.01252 -0.02564 -0.00431 D39 -3.12789 -0.00052 -0.01012 -0.01062 -0.02068 3.13462 Item Value Threshold Converged? Maximum Force 0.003766 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.098630 0.001800 NO RMS Displacement 0.021449 0.001200 NO Predicted change in Energy=-1.896414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818537 -0.289987 0.306890 2 6 0 1.295030 -1.543199 -0.453069 3 1 0 1.390213 0.566878 -0.041887 4 1 0 1.058609 -0.405474 1.361720 5 1 0 1.054954 -1.448177 -1.506403 6 1 0 2.378536 -1.580540 -0.375593 7 6 0 -0.652044 0.042421 0.182410 8 6 0 -1.559067 -0.627594 -0.495815 9 1 0 -0.947669 0.935728 0.706520 10 1 0 -2.579232 -0.295706 -0.534274 11 1 0 -1.331558 -1.527450 -1.029308 12 6 0 0.727528 -2.836966 0.100889 13 6 0 0.695877 -3.980785 -0.550236 14 1 0 0.350709 -2.787459 1.107515 15 1 0 0.305695 -4.874763 -0.102482 16 1 0 1.056310 -4.071780 -1.559156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541144 0.000000 3 H 1.087509 2.151873 0.000000 4 H 1.087951 2.154942 1.739408 0.000000 5 H 2.164563 1.084518 2.513495 3.051783 0.000000 6 H 2.136565 1.086915 2.387372 2.478154 1.745887 7 C 1.512811 2.590197 2.120418 2.125491 2.826272 8 C 2.532057 2.997670 3.214197 3.217452 2.920231 9 H 2.186679 3.538280 2.482309 2.500653 3.819756 10 H 3.500345 4.070962 4.091819 4.103745 3.934530 11 H 2.817738 2.689100 3.573408 3.562126 2.435024 12 C 2.556916 1.517485 3.470690 2.758888 2.149263 13 C 3.791003 2.512021 4.628365 4.070627 2.730805 14 H 2.664062 2.208018 3.695032 2.497918 3.020299 15 H 4.631497 3.492995 5.548992 4.762910 3.778078 16 H 4.223816 2.770223 4.891906 4.687571 2.624133 6 7 8 9 10 6 H 0.000000 7 C 3.482784 0.000000 8 C 4.053058 1.315903 0.000000 9 H 4.308853 1.077071 2.064798 0.000000 10 H 5.124006 2.083751 1.073483 2.391233 0.000000 11 H 3.767620 2.096305 1.070568 3.037715 1.821796 12 C 2.128725 3.193859 3.235104 4.172085 4.218542 13 C 2.936498 4.305793 4.041240 5.334115 4.930153 14 H 2.787175 3.141584 3.298928 3.963421 4.181968 15 H 3.901688 5.017682 4.655158 5.998935 5.429274 16 H 3.058657 4.783114 4.453460 5.850159 5.341000 11 12 13 14 15 11 H 0.000000 12 C 2.689240 0.000000 13 C 3.218518 1.316544 0.000000 14 H 2.997275 1.075982 2.071547 0.000000 15 H 3.839806 2.090914 1.073277 2.413081 0.000000 16 H 3.529344 2.094902 1.075226 3.042776 1.824857 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 0.953389 -1.097609 0.123540 2 6 0 -0.461347 -0.892596 -0.452320 3 1 0 1.463533 -1.854444 -0.467755 4 1 0 0.868641 -1.504680 1.128901 5 1 0 -0.395030 -0.478240 -1.452365 6 1 0 -0.922563 -1.872554 -0.543674 7 6 0 1.833266 0.131905 0.175589 8 6 0 1.514131 1.348981 -0.209741 9 1 0 2.822051 -0.050018 0.561970 10 1 0 2.221872 2.153625 -0.146364 11 1 0 0.545757 1.596820 -0.593071 12 6 0 -1.347514 -0.022435 0.419625 13 6 0 -2.446376 0.575827 0.009900 14 1 0 -1.039497 0.075867 1.445881 15 1 0 -3.052300 1.160945 0.675044 16 1 0 -2.785758 0.508238 -1.008119 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1435104 2.2528928 1.8121267 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4007743874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688312015 A.U. after 11 cycles Convg = 0.2357D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039714 -0.000563764 0.000227112 2 6 0.000013635 0.000618933 -0.000159180 3 1 -0.000254206 -0.000093527 0.000051030 4 1 0.000346654 0.000036767 0.000153847 5 1 0.000101831 -0.000161557 -0.000003004 6 1 0.000007563 -0.000161265 0.000104643 7 6 0.000187031 0.000687907 -0.000482927 8 6 -0.000167080 0.000525997 -0.000373028 9 1 -0.000078653 -0.000158545 0.000194807 10 1 -0.000166944 -0.000205016 0.000236456 11 1 0.000158862 -0.000800770 -0.000437652 12 6 0.000224587 0.000192472 0.000556078 13 6 -0.000859416 0.000452001 -0.000382021 14 1 0.000448427 -0.000365458 0.000279182 15 1 0.000145919 -0.000000364 0.000050747 16 1 -0.000068498 -0.000003811 -0.000016091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859416 RMS 0.000330387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000702509 RMS 0.000202844 Search for a local minimum. Step number 13 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -2.40D-04 DEPred=-1.90D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 1.51D-01 DXNew= 5.0454D+00 4.5162D-01 Trust test= 1.27D+00 RLast= 1.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00302 0.00513 0.00953 0.01464 0.01573 Eigenvalues --- 0.02253 0.02511 0.03069 0.03163 0.03891 Eigenvalues --- 0.04113 0.04286 0.04976 0.05823 0.08486 Eigenvalues --- 0.09290 0.09964 0.10506 0.12437 0.13431 Eigenvalues --- 0.14252 0.16003 0.16013 0.16079 0.16186 Eigenvalues --- 0.19518 0.20988 0.27826 0.28871 0.30184 Eigenvalues --- 0.31316 0.31383 0.31707 0.31830 0.33869 Eigenvalues --- 0.33885 0.33907 0.34155 0.34866 0.48014 Eigenvalues --- 0.60253 0.62965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.48812581D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90349 0.64255 -0.66209 0.11605 Iteration 1 RMS(Cart)= 0.00954290 RMS(Int)= 0.00018620 Iteration 2 RMS(Cart)= 0.00008488 RMS(Int)= 0.00017174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91234 -0.00020 0.00157 -0.00205 -0.00043 2.91191 R2 2.05509 -0.00022 -0.00042 0.00000 -0.00042 2.05468 R3 2.05593 0.00022 0.00007 0.00046 0.00053 2.05646 R4 2.85880 0.00036 0.00096 0.00031 0.00119 2.85999 R5 2.04944 -0.00003 0.00037 -0.00023 0.00015 2.04959 R6 2.05397 0.00002 0.00006 0.00059 0.00065 2.05462 R7 2.86763 0.00003 -0.00096 0.00151 0.00054 2.86817 R8 2.48670 0.00045 -0.00088 0.00132 0.00031 2.48701 R9 2.03537 -0.00002 -0.00044 0.00010 -0.00034 2.03503 R10 2.02859 0.00009 -0.00025 0.00023 -0.00001 2.02858 R11 2.02308 0.00046 0.00155 0.00021 0.00171 2.02479 R12 5.08193 -0.00013 -0.01200 0.00514 -0.00674 5.07519 R13 2.48791 -0.00020 -0.00024 -0.00039 -0.00063 2.48727 R14 2.03331 0.00009 0.00000 0.00023 0.00022 2.03354 R15 2.02820 -0.00003 -0.00001 0.00009 0.00007 2.02827 R16 2.03188 -0.00001 0.00002 -0.00008 -0.00006 2.03183 A1 1.89656 0.00011 -0.00187 0.00138 -0.00069 1.89587 A2 1.90028 -0.00007 0.00099 -0.00088 0.00009 1.90037 A3 2.02489 -0.00009 0.00034 -0.00069 0.00003 2.02492 A4 1.85312 -0.00006 -0.00014 -0.00066 -0.00074 1.85238 A5 1.88755 -0.00017 0.00018 -0.00091 -0.00087 1.88668 A6 1.89400 0.00027 0.00044 0.00174 0.00209 1.89609 A7 1.91691 0.00008 -0.00011 0.00184 0.00161 1.91852 A8 1.87654 0.00024 -0.00022 -0.00003 -0.00046 1.87608 A9 1.97975 -0.00022 0.00278 -0.00129 0.00198 1.98173 A10 1.86807 -0.00003 -0.00214 0.00021 -0.00184 1.86623 A11 1.92460 0.00002 0.00062 0.00075 0.00122 1.92581 A12 1.89388 -0.00008 -0.00123 -0.00148 -0.00286 1.89101 A13 2.21501 0.00003 -0.00364 -0.00070 -0.00415 2.21086 A14 1.99217 0.00002 0.00200 0.00011 0.00201 1.99417 A15 2.07591 -0.00005 0.00166 0.00067 0.00224 2.07815 A16 2.11307 0.00008 0.00185 0.00078 0.00252 2.11559 A17 2.13926 -0.00003 -0.00529 0.00050 -0.00458 2.13468 A18 2.03083 -0.00005 0.00339 -0.00132 0.00194 2.03277 A19 1.94184 -0.00019 0.00866 -0.00039 0.00855 1.95038 A20 1.28468 0.00018 -0.00405 -0.00261 -0.00623 1.27845 A21 2.17629 -0.00014 -0.00025 0.00096 0.00053 2.17681 A22 2.01890 0.00021 -0.00220 0.00044 -0.00172 2.01718 A23 1.76889 -0.00070 0.00307 -0.01468 -0.01190 1.75699 A24 1.67360 0.00050 0.00440 0.01338 0.01769 1.69129 A25 2.08777 -0.00007 0.00221 -0.00128 0.00122 2.08899 A26 2.12478 -0.00003 -0.00002 0.00026 0.00024 2.12502 A27 2.12885 0.00004 0.00007 -0.00010 -0.00002 2.12883 A28 2.02955 0.00000 -0.00007 -0.00015 -0.00022 2.02934 D1 -1.13931 -0.00002 0.00243 -0.00547 -0.00299 -1.14230 D2 0.88747 0.00012 -0.00028 -0.00427 -0.00458 0.88289 D3 2.98146 0.00005 -0.00026 -0.00693 -0.00726 2.97420 D4 3.13270 0.00003 0.00306 -0.00497 -0.00179 3.13091 D5 -1.12370 0.00017 0.00035 -0.00376 -0.00338 -1.12708 D6 0.97029 0.00010 0.00036 -0.00642 -0.00606 0.96422 D7 0.99096 -0.00021 0.00145 -0.00608 -0.00465 0.98631 D8 3.01774 -0.00007 -0.00127 -0.00487 -0.00624 3.01150 D9 -1.17146 -0.00015 -0.00125 -0.00753 -0.00892 -1.18038 D10 0.00755 0.00013 0.00024 0.00479 0.00518 0.01273 D11 -3.11846 -0.00006 -0.00401 -0.00177 -0.00555 -3.12401 D12 2.14258 0.00008 -0.00183 0.00540 0.00362 2.14620 D13 -0.98343 -0.00011 -0.00607 -0.00116 -0.00711 -0.99054 D14 -2.13749 0.00007 -0.00165 0.00505 0.00337 -2.13412 D15 1.01969 -0.00013 -0.00590 -0.00151 -0.00736 1.01233 D16 1.20697 0.00028 -0.00056 0.00370 0.00341 1.21038 D17 2.82363 -0.00043 0.00065 -0.01658 -0.01582 2.80781 D18 -0.34109 -0.00031 -0.00422 -0.01028 -0.01445 -0.35554 D19 -0.95125 0.00032 -0.00285 0.00166 -0.00110 -0.95235 D20 0.66541 -0.00039 -0.00164 -0.01863 -0.02033 0.64509 D21 -2.49931 -0.00028 -0.00651 -0.01233 -0.01895 -2.51826 D22 -2.99212 0.00039 0.00008 0.00184 0.00211 -2.99001 D23 -1.37546 -0.00033 0.00129 -0.01844 -0.01712 -1.39258 D24 1.74300 -0.00021 -0.00358 -0.01215 -0.01575 1.72726 D25 -3.12249 -0.00030 -0.00574 -0.00670 -0.01223 -3.13471 D26 0.02725 0.00006 -0.00038 -0.00117 -0.00124 0.02601 D27 0.00286 -0.00009 -0.00132 0.00013 -0.00104 0.00182 D28 -3.13059 0.00027 0.00404 0.00567 0.00995 -3.12064 D29 0.49362 -0.00014 0.00179 -0.00136 0.00073 0.49435 D30 -2.64018 0.00021 0.00692 0.00392 0.01122 -2.62897 D31 -1.16504 -0.00003 -0.00150 0.00042 -0.00126 -1.16630 D32 2.96969 -0.00004 -0.00010 -0.00369 -0.00429 2.96539 D33 0.84325 0.00005 -0.00540 -0.00275 -0.00785 0.83539 D34 3.11331 0.00004 -0.00763 0.00107 -0.00675 3.10656 D35 -0.03095 0.00009 -0.00692 0.00227 -0.00484 -0.03579 D36 -1.81183 -0.00021 -0.01058 -0.01180 -0.02224 -1.83407 D37 1.32709 -0.00017 -0.00987 -0.01060 -0.02033 1.30676 D38 -0.00431 -0.00009 -0.00271 -0.00548 -0.00814 -0.01245 D39 3.13462 -0.00004 -0.00200 -0.00428 -0.00623 3.12839 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.054101 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-4.510536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817131 -0.289293 0.308550 2 6 0 1.294428 -1.542380 -0.450649 3 1 0 1.391196 0.566499 -0.038241 4 1 0 1.054865 -0.405196 1.364152 5 1 0 1.055774 -1.449236 -1.504554 6 1 0 2.378355 -1.578121 -0.373481 7 6 0 -0.652804 0.046420 0.177833 8 6 0 -1.555525 -0.627624 -0.502454 9 1 0 -0.952003 0.936299 0.705361 10 1 0 -2.578676 -0.305044 -0.540631 11 1 0 -1.319130 -1.529555 -1.030362 12 6 0 0.732919 -2.838404 0.104913 13 6 0 0.687944 -3.978318 -0.551577 14 1 0 0.371679 -2.791878 1.117501 15 1 0 0.308595 -4.875342 -0.100528 16 1 0 1.027681 -4.063677 -1.568111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540916 0.000000 3 H 1.087288 2.151004 0.000000 4 H 1.088231 2.155013 1.738970 0.000000 5 H 2.165586 1.084596 2.515109 3.052784 0.000000 6 H 2.136273 1.087258 2.384589 2.479264 1.745038 7 C 1.513439 2.590557 2.120166 2.127778 2.826066 8 C 2.530157 2.993609 3.213190 3.216804 2.915156 9 H 2.188463 3.539302 2.486016 2.502225 3.821737 10 H 3.500409 4.066943 4.095347 4.103760 3.930337 11 H 2.809723 2.677110 3.567018 3.554396 2.423113 12 C 2.558618 1.517768 3.470907 2.758593 2.150443 13 C 3.790173 2.512330 4.627466 4.070854 2.727584 14 H 2.667538 2.207216 3.695112 2.494761 3.024209 15 H 4.632256 3.493292 5.548833 4.762816 3.777270 16 H 4.220446 2.770707 4.889906 4.688645 2.615364 6 7 8 9 10 6 H 0.000000 7 C 3.482959 0.000000 8 C 4.049135 1.316067 0.000000 9 H 4.310162 1.076889 2.066135 0.000000 10 H 5.120627 2.085354 1.073477 2.395724 0.000000 11 H 3.755695 2.094618 1.071470 3.037754 1.823655 12 C 2.127119 3.201212 3.239355 4.177067 4.219159 13 C 2.941114 4.304435 4.032706 5.331302 4.915676 14 H 2.779025 3.160455 3.319994 3.977599 4.199802 15 H 3.902573 5.022501 4.656135 6.001144 5.423804 16 H 3.070741 4.771295 4.428887 5.838457 5.309317 11 12 13 14 15 11 H 0.000000 12 C 2.685673 0.000000 13 C 3.202191 1.316209 0.000000 14 H 3.010915 1.076101 2.072073 0.000000 15 H 3.835150 2.090783 1.073315 2.414207 0.000000 16 H 3.495493 2.094561 1.075196 3.043077 1.824742 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 0.955684 -1.096083 0.121594 2 6 0 -0.458634 -0.891316 -0.454770 3 1 0 1.466231 -1.851235 -0.471097 4 1 0 0.870717 -1.506395 1.125921 5 1 0 -0.393817 -0.472148 -1.452990 6 1 0 -0.916873 -1.872431 -0.552557 7 6 0 1.835556 0.134168 0.174564 8 6 0 1.509421 1.350784 -0.206901 9 1 0 2.822736 -0.044444 0.566052 10 1 0 2.208522 2.162294 -0.135762 11 1 0 0.536393 1.590536 -0.586087 12 6 0 -1.351803 -0.032031 0.421301 13 6 0 -2.442709 0.578349 0.009273 14 1 0 -1.053797 0.047172 1.452277 15 1 0 -3.057332 1.149662 0.678484 16 1 0 -2.767860 0.533770 -1.014610 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1363085 2.2546071 1.8133513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4024632800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688364474 A.U. after 9 cycles Convg = 0.9682D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151819 0.000000789 0.000042220 2 6 0.000552650 0.000132596 -0.000340326 3 1 -0.000051730 0.000014520 0.000003413 4 1 0.000030695 0.000046017 -0.000017970 5 1 -0.000060368 -0.000154552 0.000102767 6 1 -0.000124571 -0.000034575 0.000180634 7 6 0.000099153 -0.000425055 0.000149685 8 6 0.000238587 -0.000309200 0.000023438 9 1 0.000001173 0.000109781 -0.000086220 10 1 0.000006335 0.000042424 -0.000091568 11 1 -0.000376837 -0.000076272 -0.000448357 12 6 -0.000182479 0.001167379 0.000630014 13 6 -0.000729795 0.000024855 -0.000481421 14 1 0.000737500 -0.000599280 0.000339904 15 1 -0.000124406 0.000100344 -0.000044278 16 1 0.000135912 -0.000039773 0.000038065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167379 RMS 0.000320399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000758337 RMS 0.000205562 Search for a local minimum. Step number 14 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -5.25D-05 DEPred=-4.51D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 6.71D-02 DXNew= 5.0454D+00 2.0119D-01 Trust test= 1.16D+00 RLast= 6.71D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00304 0.00409 0.00572 0.01466 0.01719 Eigenvalues --- 0.02341 0.02540 0.03078 0.03311 0.03815 Eigenvalues --- 0.04143 0.04786 0.05094 0.06299 0.08466 Eigenvalues --- 0.08991 0.09970 0.10516 0.12451 0.13503 Eigenvalues --- 0.14742 0.16012 0.16026 0.16093 0.16182 Eigenvalues --- 0.19552 0.21245 0.27971 0.28859 0.30289 Eigenvalues --- 0.31373 0.31440 0.31779 0.31975 0.33870 Eigenvalues --- 0.33890 0.33905 0.34208 0.34883 0.50135 Eigenvalues --- 0.60143 0.63709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.43861593D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50674 -0.29522 -0.24020 0.05239 -0.02372 Iteration 1 RMS(Cart)= 0.01918069 RMS(Int)= 0.00028400 Iteration 2 RMS(Cart)= 0.00033550 RMS(Int)= 0.00007234 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91191 -0.00015 -0.00024 -0.00001 -0.00033 2.91158 R2 2.05468 -0.00002 -0.00007 -0.00010 -0.00017 2.05451 R3 2.05646 -0.00002 0.00011 0.00041 0.00052 2.05698 R4 2.85999 -0.00001 0.00107 0.00044 0.00152 2.86151 R5 2.04959 -0.00010 0.00013 0.00006 0.00019 2.04978 R6 2.05462 -0.00011 0.00074 0.00007 0.00081 2.05543 R7 2.86817 -0.00014 0.00046 -0.00021 0.00026 2.86843 R8 2.48701 0.00017 0.00034 -0.00008 0.00034 2.48734 R9 2.03503 0.00005 -0.00043 0.00004 -0.00039 2.03464 R10 2.02858 0.00001 -0.00012 0.00013 0.00002 2.02859 R11 2.02479 -0.00029 0.00210 -0.00081 0.00136 2.02615 R12 5.07519 -0.00005 -0.00716 -0.00179 -0.00899 5.06620 R13 2.48727 0.00019 -0.00054 -0.00003 -0.00057 2.48671 R14 2.03354 0.00005 -0.00014 0.00056 0.00042 2.03396 R15 2.02827 -0.00006 0.00013 0.00000 0.00013 2.02840 R16 2.03183 0.00001 -0.00015 0.00017 0.00002 2.03185 A1 1.89587 0.00010 -0.00023 -0.00123 -0.00139 1.89448 A2 1.90037 0.00010 -0.00002 0.00048 0.00049 1.90086 A3 2.02492 -0.00029 -0.00064 0.00121 0.00040 2.02533 A4 1.85238 -0.00005 -0.00034 -0.00088 -0.00125 1.85113 A5 1.88668 0.00005 0.00043 -0.00044 0.00001 1.88670 A6 1.89609 0.00010 0.00082 0.00067 0.00156 1.89765 A7 1.91852 0.00007 0.00129 0.00161 0.00282 1.92134 A8 1.87608 0.00023 -0.00072 0.00011 -0.00052 1.87556 A9 1.98173 -0.00037 0.00231 0.00044 0.00270 1.98443 A10 1.86623 0.00002 -0.00250 0.00045 -0.00205 1.86418 A11 1.92581 0.00001 0.00194 -0.00119 0.00074 1.92656 A12 1.89101 0.00008 -0.00273 -0.00144 -0.00418 1.88684 A13 2.21086 0.00031 -0.00528 -0.00032 -0.00560 2.20525 A14 1.99417 -0.00014 0.00237 0.00032 0.00268 1.99685 A15 2.07815 -0.00017 0.00294 0.00000 0.00293 2.08107 A16 2.11559 -0.00008 0.00295 0.00069 0.00359 2.11918 A17 2.13468 0.00019 -0.00559 -0.00094 -0.00647 2.12820 A18 2.03277 -0.00011 0.00260 0.00024 0.00280 2.03557 A19 1.95038 -0.00054 0.00953 0.00281 0.01232 1.96270 A20 1.27845 0.00032 -0.00907 0.00093 -0.00818 1.27027 A21 2.17681 -0.00024 0.00055 0.00012 0.00041 2.17723 A22 2.01718 0.00038 -0.00251 0.00032 -0.00202 2.01516 A23 1.75699 -0.00076 -0.00721 -0.01975 -0.02674 1.73025 A24 1.69129 0.00053 0.01700 0.01997 0.03688 1.72817 A25 2.08899 -0.00014 0.00200 -0.00043 0.00161 2.09060 A26 2.12502 -0.00005 0.00049 -0.00040 0.00009 2.12511 A27 2.12883 0.00003 -0.00019 0.00041 0.00022 2.12905 A28 2.02934 0.00002 -0.00029 -0.00002 -0.00031 2.02903 D1 -1.14230 -0.00008 -0.00616 0.00155 -0.00461 -1.14691 D2 0.88289 0.00010 -0.00885 0.00300 -0.00585 0.87704 D3 2.97420 0.00012 -0.01133 0.00155 -0.00978 2.96442 D4 3.13091 -0.00013 -0.00562 0.00300 -0.00265 3.12826 D5 -1.12708 0.00005 -0.00831 0.00445 -0.00389 -1.13097 D6 0.96422 0.00007 -0.01079 0.00299 -0.00782 0.95640 D7 0.98631 -0.00013 -0.00623 0.00085 -0.00540 0.98090 D8 3.01150 0.00005 -0.00892 0.00230 -0.00664 3.00486 D9 -1.18038 0.00007 -0.01140 0.00085 -0.01057 -1.19095 D10 0.01273 -0.00003 0.00357 0.00048 0.00402 0.01675 D11 -3.12401 0.00006 0.00057 0.00381 0.00434 -3.11967 D12 2.14620 -0.00006 0.00315 -0.00064 0.00248 2.14868 D13 -0.99054 0.00004 0.00016 0.00269 0.00281 -0.98773 D14 -2.13412 -0.00004 0.00339 -0.00156 0.00183 -2.13229 D15 1.01233 0.00006 0.00040 0.00177 0.00216 1.01448 D16 1.21038 0.00021 0.00612 -0.00220 0.00380 1.21418 D17 2.80781 -0.00045 -0.00917 -0.02627 -0.03550 2.77231 D18 -0.35554 -0.00044 -0.00971 -0.02549 -0.03525 -0.39079 D19 -0.95235 0.00038 0.00128 -0.00373 -0.00252 -0.95486 D20 0.64509 -0.00027 -0.01400 -0.02780 -0.04182 0.60327 D21 -2.51826 -0.00027 -0.01454 -0.02702 -0.04157 -2.55983 D22 -2.99001 0.00032 0.00480 -0.00276 0.00196 -2.98805 D23 -1.39258 -0.00034 -0.01049 -0.02683 -0.03734 -1.42992 D24 1.72726 -0.00033 -0.01103 -0.02606 -0.03709 1.69017 D25 -3.13471 0.00008 -0.00375 0.00106 -0.00275 -3.13746 D26 0.02601 0.00004 -0.00008 0.00212 0.00200 0.02801 D27 0.00182 -0.00002 -0.00063 -0.00241 -0.00309 -0.00127 D28 -3.12064 -0.00006 0.00305 -0.00135 0.00166 -3.11898 D29 0.49435 -0.00007 0.00173 -0.00290 -0.00126 0.49309 D30 -2.62897 -0.00011 0.00524 -0.00188 0.00326 -2.62571 D31 -1.16630 -0.00013 -0.00406 0.00266 -0.00117 -1.16747 D32 2.96539 -0.00007 -0.00582 -0.00216 -0.00824 2.95715 D33 0.83539 0.00012 -0.01083 -0.00251 -0.01344 0.82196 D34 3.10656 0.00013 -0.00846 -0.00077 -0.00921 3.09734 D35 -0.03579 0.00013 -0.00693 0.00047 -0.00644 -0.04224 D36 -1.83407 0.00001 -0.02427 -0.01283 -0.03712 -1.87119 D37 1.30676 0.00001 -0.02273 -0.01159 -0.03435 1.27242 D38 -0.01245 0.00012 -0.00784 -0.00158 -0.00943 -0.02188 D39 3.12839 0.00011 -0.00631 -0.00035 -0.00666 3.12173 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.107343 0.001800 NO RMS Displacement 0.019204 0.001200 NO Predicted change in Energy=-5.565948D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814386 -0.288339 0.312240 2 6 0 1.296048 -1.540739 -0.444983 3 1 0 1.390478 0.566910 -0.032240 4 1 0 1.048525 -0.403237 1.369037 5 1 0 1.059710 -1.452068 -1.499900 6 1 0 2.380489 -1.572245 -0.367157 7 6 0 -0.655528 0.047972 0.173720 8 6 0 -1.550486 -0.632653 -0.510606 9 1 0 -0.959181 0.939314 0.695785 10 1 0 -2.575937 -0.318712 -0.558156 11 1 0 -1.300169 -1.536892 -1.029534 12 6 0 0.745069 -2.840475 0.112824 13 6 0 0.671093 -3.971733 -0.555306 14 1 0 0.418066 -2.802426 1.137565 15 1 0 0.308988 -4.873970 -0.100333 16 1 0 0.970878 -4.045558 -1.585233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540743 0.000000 3 H 1.087198 2.149757 0.000000 4 H 1.088505 2.155423 1.738302 0.000000 5 H 2.167556 1.084697 2.517877 3.054663 0.000000 6 H 2.136041 1.087686 2.380813 2.480942 1.744135 7 C 1.514246 2.591418 2.120815 2.129828 2.827219 8 C 2.527498 2.988592 3.212017 3.215672 2.909169 9 H 2.190840 3.540914 2.487891 2.507308 3.823043 10 H 3.500400 4.061826 4.097971 4.105843 3.922921 11 H 2.798318 2.661213 3.558112 3.543258 2.407793 12 C 2.560853 1.517907 3.471004 2.758674 2.151175 13 C 3.786893 2.512463 4.624975 4.071819 2.718822 14 H 2.675605 2.206165 3.696817 2.491418 3.031732 15 H 4.631809 3.493351 5.547741 4.763761 3.772504 16 H 4.212076 2.771286 4.884947 4.690441 2.596414 6 7 8 9 10 6 H 0.000000 7 C 3.483540 0.000000 8 C 4.044252 1.316246 0.000000 9 H 4.311747 1.076683 2.067874 0.000000 10 H 5.116052 2.087599 1.073485 2.401853 0.000000 11 H 3.739951 2.091692 1.072190 3.037202 1.825854 12 C 2.124474 3.210687 3.245414 4.187017 4.223575 13 C 2.952114 4.295280 4.010843 5.323664 4.887512 14 H 2.761999 3.194741 3.361484 4.011557 4.243626 15 H 3.906879 5.023038 4.649165 6.003026 5.411356 16 H 3.096448 4.743006 4.377215 5.811808 5.246348 11 12 13 14 15 11 H 0.000000 12 C 2.680916 0.000000 13 C 3.168472 1.315908 0.000000 14 H 3.041418 1.076323 2.072948 0.000000 15 H 3.819541 2.090623 1.073384 2.415696 0.000000 16 H 3.429265 2.094425 1.075207 3.043782 1.824635 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 0.960058 -1.093656 0.117114 2 6 0 -0.454543 -0.891794 -0.459122 3 1 0 1.472627 -1.844191 -0.479519 4 1 0 0.876643 -1.510837 1.119034 5 1 0 -0.393942 -0.463489 -1.453833 6 1 0 -0.906371 -1.875283 -0.567119 7 6 0 1.836390 0.139864 0.175508 8 6 0 1.498393 1.355482 -0.199370 9 1 0 2.825766 -0.035103 0.562507 10 1 0 2.187322 2.175493 -0.126371 11 1 0 0.518832 1.582464 -0.571570 12 6 0 -1.358931 -0.051534 0.424103 13 6 0 -2.432408 0.585560 0.007723 14 1 0 -1.083176 -0.011686 1.463739 15 1 0 -3.060975 1.134578 0.682731 16 1 0 -2.730485 0.584521 -1.025341 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1097463 2.2626984 1.8172902 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4323310966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688439244 A.U. after 10 cycles Convg = 0.2925D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305401 0.000511227 0.000219994 2 6 0.001098672 -0.000597491 -0.000477378 3 1 -0.000067854 0.000126862 -0.000048377 4 1 -0.000158811 -0.000032078 -0.000189121 5 1 -0.000240680 -0.000038358 0.000259640 6 1 -0.000255636 0.000172523 0.000278361 7 6 0.000244527 -0.001042253 -0.000181203 8 6 0.000815321 -0.000889207 0.000256016 9 1 0.000023729 0.000146743 -0.000013433 10 1 0.000168398 0.000162275 -0.000177924 11 1 -0.001139708 0.000421307 -0.000399587 12 6 -0.000578848 0.002211366 0.000672817 13 6 -0.000578873 -0.000464468 -0.000494923 14 1 0.001075087 -0.000871324 0.000324932 15 1 -0.000464613 0.000228636 -0.000156772 16 1 0.000364691 -0.000045761 0.000126959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211366 RMS 0.000576669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001010406 RMS 0.000322928 Search for a local minimum. Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -7.48D-05 DEPred=-5.57D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D+00 3.6613D-01 Trust test= 1.34D+00 RLast= 1.22D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00306 0.00542 0.01483 0.01771 Eigenvalues --- 0.02295 0.02494 0.03081 0.03342 0.03735 Eigenvalues --- 0.04179 0.04848 0.05176 0.06917 0.08714 Eigenvalues --- 0.08786 0.09984 0.10569 0.12497 0.13553 Eigenvalues --- 0.14762 0.16005 0.16024 0.16172 0.16304 Eigenvalues --- 0.19391 0.21211 0.28239 0.28967 0.30568 Eigenvalues --- 0.31367 0.31478 0.31789 0.32549 0.33871 Eigenvalues --- 0.33892 0.33908 0.34508 0.35059 0.51769 Eigenvalues --- 0.60139 0.66028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.52195737D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.62647 -1.44822 -0.27614 -0.03420 0.13209 Iteration 1 RMS(Cart)= 0.05134233 RMS(Int)= 0.00182005 Iteration 2 RMS(Cart)= 0.00232090 RMS(Int)= 0.00036730 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00036729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036729 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91158 -0.00010 -0.00100 -0.00019 -0.00121 2.91037 R2 2.05451 0.00008 -0.00032 0.00047 0.00015 2.05465 R3 2.05698 -0.00021 0.00106 -0.00030 0.00075 2.05773 R4 2.86151 -0.00047 0.00226 -0.00034 0.00195 2.86346 R5 2.04978 -0.00020 0.00025 -0.00022 0.00003 2.04981 R6 2.05543 -0.00024 0.00124 0.00038 0.00162 2.05705 R7 2.86843 -0.00032 0.00069 -0.00106 -0.00040 2.86803 R8 2.48734 -0.00017 0.00069 -0.00006 0.00068 2.48802 R9 2.03464 0.00011 -0.00044 -0.00002 -0.00046 2.03418 R10 2.02859 -0.00011 0.00020 -0.00008 0.00011 2.02871 R11 2.02615 -0.00097 0.00159 0.00009 0.00170 2.02785 R12 5.06620 0.00011 -0.01172 0.00320 -0.00853 5.05767 R13 2.48671 0.00055 -0.00089 0.00025 -0.00063 2.48607 R14 2.03396 -0.00005 0.00087 -0.00005 0.00082 2.03477 R15 2.02840 -0.00010 0.00019 0.00012 0.00032 2.02872 R16 2.03185 -0.00002 0.00009 -0.00014 -0.00005 2.03180 A1 1.89448 0.00023 -0.00208 0.00049 -0.00163 1.89285 A2 1.90086 0.00015 0.00044 -0.00074 -0.00026 1.90060 A3 2.02533 -0.00052 0.00150 0.00089 0.00239 2.02771 A4 1.85113 -0.00002 -0.00217 0.00013 -0.00204 1.84909 A5 1.88670 0.00012 -0.00078 0.00002 -0.00070 1.88600 A6 1.89765 0.00008 0.00272 -0.00083 0.00182 1.89946 A7 1.92134 0.00002 0.00464 0.00073 0.00536 1.92670 A8 1.87556 0.00017 -0.00077 -0.00147 -0.00224 1.87331 A9 1.98443 -0.00058 0.00373 0.00046 0.00422 1.98865 A10 1.86418 0.00006 -0.00237 0.00016 -0.00222 1.86196 A11 1.92656 0.00007 0.00049 0.00044 0.00081 1.92737 A12 1.88684 0.00030 -0.00640 -0.00043 -0.00677 1.88006 A13 2.20525 0.00069 -0.00672 0.00057 -0.00609 2.19916 A14 1.99685 -0.00038 0.00321 -0.00072 0.00245 1.99930 A15 2.08107 -0.00031 0.00353 0.00016 0.00365 2.08472 A16 2.11918 -0.00030 0.00468 -0.00053 0.00410 2.12328 A17 2.12820 0.00048 -0.00773 0.00059 -0.00711 2.12110 A18 2.03557 -0.00017 0.00290 -0.00004 0.00282 2.03839 A19 1.96270 -0.00101 0.01643 0.00140 0.01777 1.98048 A20 1.27027 0.00052 -0.00825 0.00118 -0.00686 1.26341 A21 2.17723 -0.00025 0.00066 0.00126 0.00097 2.17820 A22 2.01516 0.00050 -0.00226 -0.00144 -0.00401 2.01115 A23 1.73025 -0.00085 -0.04655 -0.03468 -0.08042 1.64983 A24 1.72817 0.00056 0.05548 0.03755 0.09336 1.82152 A25 2.09060 -0.00025 0.00164 0.00017 0.00309 2.09369 A26 2.12511 -0.00003 0.00003 0.00035 0.00037 2.12548 A27 2.12905 -0.00003 0.00043 -0.00026 0.00017 2.12922 A28 2.02903 0.00006 -0.00046 -0.00009 -0.00056 2.02847 D1 -1.14691 -0.00007 -0.00361 -0.00256 -0.00614 -1.15305 D2 0.87704 0.00011 -0.00440 -0.00281 -0.00721 0.86983 D3 2.96442 0.00026 -0.01066 -0.00407 -0.01465 2.94977 D4 3.12826 -0.00025 -0.00016 -0.00259 -0.00272 3.12554 D5 -1.13097 -0.00007 -0.00096 -0.00284 -0.00379 -1.13476 D6 0.95640 0.00008 -0.00722 -0.00409 -0.01123 0.94517 D7 0.98090 -0.00009 -0.00521 -0.00154 -0.00667 0.97423 D8 3.00486 0.00009 -0.00601 -0.00179 -0.00774 2.99712 D9 -1.19095 0.00023 -0.01226 -0.00304 -0.01518 -1.20613 D10 0.01675 -0.00008 0.00728 0.00580 0.01318 0.02993 D11 -3.11967 0.00000 0.00540 0.00274 0.00817 -3.11150 D12 2.14868 -0.00005 0.00498 0.00707 0.01214 2.16083 D13 -0.98773 0.00004 0.00311 0.00401 0.00713 -0.98060 D14 -2.13229 0.00003 0.00343 0.00680 0.01032 -2.12197 D15 1.01448 0.00011 0.00156 0.00374 0.00530 1.01979 D16 1.21418 0.00016 0.00238 -0.00164 0.00063 1.21481 D17 2.77231 -0.00046 -0.06192 -0.04484 -0.10676 2.66555 D18 -0.39079 -0.00058 -0.05824 -0.04564 -0.10382 -0.49460 D19 -0.95486 0.00052 -0.00697 -0.00330 -0.01033 -0.96520 D20 0.60327 -0.00010 -0.07127 -0.04650 -0.11773 0.48554 D21 -2.55983 -0.00022 -0.06758 -0.04730 -0.11478 -2.67461 D22 -2.98805 0.00023 -0.00066 -0.00348 -0.00423 -2.99228 D23 -1.42992 -0.00039 -0.06496 -0.04669 -0.11162 -1.54154 D24 1.69017 -0.00051 -0.06128 -0.04748 -0.10867 1.58150 D25 -3.13746 0.00016 -0.00681 0.00041 -0.00652 3.13920 D26 0.02801 -0.00001 0.00250 -0.00071 0.00178 0.02980 D27 -0.00127 0.00007 -0.00486 0.00360 -0.00129 -0.00256 D28 -3.11898 -0.00010 0.00445 0.00248 0.00701 -3.11197 D29 0.49309 -0.00008 -0.00384 -0.00457 -0.00867 0.48442 D30 -2.62571 -0.00024 0.00503 -0.00564 -0.00078 -2.62648 D31 -1.16747 -0.00014 0.00229 0.00611 0.00873 -1.15874 D32 2.95715 -0.00010 -0.01023 -0.00439 -0.01676 2.94039 D33 0.82196 0.00025 -0.01580 -0.00544 -0.01972 0.80224 D34 3.09734 0.00024 -0.01157 -0.00141 -0.01273 3.08461 D35 -0.04224 0.00016 -0.00683 -0.00103 -0.00762 -0.04985 D36 -1.87119 0.00031 -0.05282 -0.02340 -0.07661 -1.94780 D37 1.27242 0.00023 -0.04808 -0.02302 -0.07150 1.20092 D38 -0.02188 0.00036 -0.01531 -0.00056 -0.01573 -0.03760 D39 3.12173 0.00028 -0.01057 -0.00019 -0.01061 3.11112 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.284472 0.001800 NO RMS Displacement 0.051460 0.001200 NO Predicted change in Energy=-1.017499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809720 -0.285808 0.318338 2 6 0 1.311456 -1.535695 -0.428625 3 1 0 1.386104 0.571799 -0.019984 4 1 0 1.031620 -0.395889 1.378693 5 1 0 1.087769 -1.458564 -1.487217 6 1 0 2.396153 -1.553477 -0.338928 7 6 0 -0.660608 0.043553 0.157957 8 6 0 -1.539760 -0.655187 -0.529289 9 1 0 -0.976752 0.937822 0.666938 10 1 0 -2.569125 -0.357445 -0.594553 11 1 0 -1.267175 -1.565893 -1.027120 12 6 0 0.780167 -2.842464 0.131278 13 6 0 0.620445 -3.947610 -0.564335 14 1 0 0.543377 -2.829233 1.181592 15 1 0 0.288695 -4.860519 -0.107114 16 1 0 0.820341 -3.990243 -1.619909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540101 0.000000 3 H 1.087276 2.148043 0.000000 4 H 1.088904 2.154962 1.737348 0.000000 5 H 2.170875 1.084713 2.522726 3.057102 0.000000 6 H 2.134421 1.088544 2.374599 2.480358 1.743400 7 C 1.515277 2.593673 2.121258 2.132357 2.831921 8 C 2.524870 2.985777 3.213341 3.212418 2.909803 9 H 2.193234 3.543225 2.487754 2.513750 3.826917 10 H 3.500727 4.058906 4.103347 4.106159 3.922013 11 H 2.786102 2.647347 3.553017 3.527223 2.401868 12 C 2.563661 1.517697 3.470912 2.757717 2.151586 13 C 3.771436 2.512618 4.616016 4.069292 2.695450 14 H 2.699103 2.203630 3.704186 2.489657 3.049203 15 H 4.623901 3.493403 5.542741 4.763662 3.757194 16 H 4.180880 2.772212 4.867450 4.685684 2.549221 6 7 8 9 10 6 H 0.000000 7 C 3.484421 0.000000 8 C 4.041605 1.316606 0.000000 9 H 4.312171 1.076441 2.070172 0.000000 10 H 5.113689 2.090336 1.073546 2.409300 0.000000 11 H 3.727429 2.088695 1.073091 3.036901 1.828260 12 C 2.119904 3.225777 3.256162 4.202887 4.233191 13 C 2.989283 4.253491 3.937990 5.285311 4.802453 14 H 2.715200 3.278767 3.463098 4.094676 4.353401 15 H 3.928313 5.002136 4.605030 5.985088 5.355596 16 H 3.172054 4.650326 4.228727 5.722329 5.073171 11 12 13 14 15 11 H 0.000000 12 C 2.676401 0.000000 13 C 3.074061 1.315574 0.000000 14 H 3.122904 1.076756 2.074841 0.000000 15 H 3.757885 2.090675 1.073552 2.419038 0.000000 16 H 3.253705 2.094198 1.075181 3.045170 1.824439 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 0.969777 -1.088919 0.107038 2 6 0 -0.447440 -0.904546 -0.466906 3 1 0 1.491992 -1.827494 -0.496260 4 1 0 0.893070 -1.517906 1.104935 5 1 0 -0.399959 -0.462639 -1.456384 6 1 0 -0.879843 -1.896162 -0.587956 7 6 0 1.830812 0.156111 0.174745 8 6 0 1.465253 1.370147 -0.180128 9 1 0 2.825333 -0.007868 0.552588 10 1 0 2.134350 2.205893 -0.100508 11 1 0 0.473966 1.576328 -0.535604 12 6 0 -1.374634 -0.102354 0.427635 13 6 0 -2.394707 0.612042 0.003579 14 1 0 -1.159752 -0.160412 1.481133 15 1 0 -3.050992 1.120274 0.684390 16 1 0 -2.622536 0.715098 -1.042120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9989457 2.2996897 1.8315891 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5781047525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688627771 A.U. after 11 cycles Convg = 0.3262D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590041 0.001586562 0.000558406 2 6 0.001987680 -0.002009229 -0.000624285 3 1 -0.000084545 0.000113892 -0.000113868 4 1 -0.000470607 -0.000065592 -0.000385532 5 1 -0.000576101 0.000148370 0.000427250 6 1 -0.000494963 0.000364948 0.000283015 7 6 0.000262045 -0.002263094 -0.000296190 8 6 0.001574838 -0.001508025 0.000635804 9 1 0.000055911 0.000308892 -0.000116097 10 1 0.000390639 0.000381133 -0.000298600 11 1 -0.002004519 0.001225335 -0.000369116 12 6 -0.001286261 0.003876386 0.000517638 13 6 -0.000140521 -0.001250155 -0.000347575 14 1 0.001632190 -0.001345242 0.000165731 15 1 -0.000995665 0.000488396 -0.000230385 16 1 0.000739920 -0.000052577 0.000193804 ------------------------------------------------------------------- Cartesian Forces: Max 0.003876386 RMS 0.001066267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001864959 RMS 0.000521634 Search for a local minimum. Step number 16 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.89D-04 DEPred=-1.02D-04 R= 1.85D+00 SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D+00 9.6446D-01 Trust test= 1.85D+00 RLast= 3.21D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.00304 0.00530 0.01465 0.01778 Eigenvalues --- 0.02247 0.02495 0.03081 0.03330 0.03700 Eigenvalues --- 0.04199 0.04873 0.05279 0.07542 0.08558 Eigenvalues --- 0.09152 0.10031 0.10782 0.12529 0.13700 Eigenvalues --- 0.14899 0.16004 0.16024 0.16170 0.16659 Eigenvalues --- 0.19273 0.21175 0.28299 0.29008 0.30980 Eigenvalues --- 0.31363 0.31507 0.31782 0.33168 0.33873 Eigenvalues --- 0.33892 0.33912 0.34694 0.36227 0.53843 Eigenvalues --- 0.60315 0.71887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.26784522D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.05689 -2.85507 -0.51723 1.00697 0.30844 Iteration 1 RMS(Cart)= 0.09114122 RMS(Int)= 0.00545330 Iteration 2 RMS(Cart)= 0.00711715 RMS(Int)= 0.00126959 Iteration 3 RMS(Cart)= 0.00002440 RMS(Int)= 0.00126937 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00126937 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91037 0.00035 -0.00178 0.00159 -0.00001 2.91036 R2 2.05465 0.00008 0.00082 -0.00063 0.00018 2.05484 R3 2.05773 -0.00046 0.00061 -0.00029 0.00032 2.05804 R4 2.86346 -0.00110 0.00030 -0.00105 -0.00045 2.86301 R5 2.04981 -0.00029 -0.00047 -0.00010 -0.00057 2.04925 R6 2.05705 -0.00048 0.00112 0.00004 0.00116 2.05821 R7 2.86803 -0.00086 -0.00195 -0.00325 -0.00558 2.86245 R8 2.48802 -0.00087 0.00059 -0.00056 0.00016 2.48819 R9 2.03418 0.00019 0.00026 -0.00003 0.00024 2.03442 R10 2.02871 -0.00025 0.00036 -0.00024 0.00012 2.02883 R11 2.02785 -0.00186 -0.00212 0.00095 -0.00131 2.02654 R12 5.05767 0.00036 0.00705 0.02050 0.02748 5.08514 R13 2.48607 0.00094 0.00040 -0.00012 0.00028 2.48635 R14 2.03477 -0.00021 0.00143 -0.00073 0.00070 2.03548 R15 2.02872 -0.00021 0.00028 -0.00024 0.00004 2.02876 R16 2.03180 -0.00005 0.00013 -0.00034 -0.00021 2.03159 A1 1.89285 0.00032 -0.00118 0.00179 0.00032 1.89316 A2 1.90060 0.00032 -0.00082 0.00091 0.00021 1.90082 A3 2.02771 -0.00084 0.00469 -0.00475 0.00027 2.02798 A4 1.84909 0.00001 -0.00223 0.00175 -0.00044 1.84865 A5 1.88600 0.00025 -0.00148 0.00005 -0.00115 1.88485 A6 1.89946 0.00000 0.00038 0.00081 0.00071 1.90017 A7 1.92670 -0.00012 0.00594 -0.00344 0.00302 1.92972 A8 1.87331 0.00016 -0.00259 0.00268 0.00004 1.87336 A9 1.98865 -0.00078 0.00100 -0.00291 -0.00253 1.98612 A10 1.86196 0.00013 0.00232 0.00028 0.00248 1.86444 A11 1.92737 0.00018 -0.00256 0.00178 -0.00080 1.92657 A12 1.88006 0.00052 -0.00455 0.00200 -0.00200 1.87806 A13 2.19916 0.00117 0.00202 -0.00078 0.00144 2.20060 A14 1.99930 -0.00064 -0.00167 0.00066 -0.00107 1.99823 A15 2.08472 -0.00053 -0.00042 0.00012 -0.00036 2.08436 A16 2.12328 -0.00060 -0.00021 -0.00135 -0.00137 2.12191 A17 2.12110 0.00078 0.00151 0.00058 0.00186 2.12296 A18 2.03839 -0.00017 -0.00149 0.00071 -0.00058 2.03780 A19 1.98048 -0.00147 0.00662 -0.00431 0.00171 1.98219 A20 1.26341 0.00068 0.00740 -0.01181 -0.00363 1.25978 A21 2.17820 -0.00016 0.00058 0.00372 0.00213 2.18033 A22 2.01115 0.00064 -0.00142 -0.00129 -0.00489 2.00626 A23 1.64983 -0.00077 -0.12574 -0.02315 -0.14609 1.50374 A24 1.82152 0.00061 0.12955 0.04476 0.17481 1.99633 A25 2.09369 -0.00049 0.00092 -0.00252 0.00274 2.09644 A26 2.12548 0.00000 -0.00025 0.00108 0.00083 2.12631 A27 2.12922 -0.00015 0.00048 -0.00156 -0.00107 2.12814 A28 2.02847 0.00014 -0.00027 0.00050 0.00023 2.02870 D1 -1.15305 -0.00007 -0.00178 -0.02008 -0.02189 -1.17494 D2 0.86983 0.00011 0.00264 -0.02005 -0.01731 0.85253 D3 2.94977 0.00039 -0.00426 -0.01748 -0.02130 2.92847 D4 3.12554 -0.00042 0.00191 -0.02358 -0.02164 3.10389 D5 -1.13476 -0.00024 0.00633 -0.02355 -0.01706 -1.15183 D6 0.94517 0.00003 -0.00057 -0.02098 -0.02106 0.92412 D7 0.97423 -0.00007 -0.00137 -0.02192 -0.02296 0.95127 D8 2.99712 0.00011 0.00305 -0.02189 -0.01838 2.97874 D9 -1.20613 0.00038 -0.00385 -0.01932 -0.02237 -1.22851 D10 0.02993 -0.00019 0.01501 0.00018 0.01558 0.04550 D11 -3.11150 0.00003 0.01556 0.00141 0.01706 -3.09444 D12 2.16083 -0.00016 0.01555 -0.00072 0.01528 2.17610 D13 -0.98060 0.00006 0.01611 0.00051 0.01676 -0.96384 D14 -2.12197 -0.00001 0.01235 0.00178 0.01452 -2.10745 D15 1.01979 0.00021 0.01291 0.00301 0.01600 1.03579 D16 1.21481 0.00004 -0.00978 0.01390 0.00357 1.21838 D17 2.66555 -0.00038 -0.16602 -0.02602 -0.19187 2.47368 D18 -0.49460 -0.00078 -0.16119 -0.03212 -0.19273 -0.68733 D19 -0.96520 0.00066 -0.01680 0.01929 0.00211 -0.96308 D20 0.48554 0.00024 -0.17303 -0.02062 -0.19333 0.29222 D21 -2.67461 -0.00016 -0.16821 -0.02673 -0.19418 -2.86879 D22 -2.99228 0.00011 -0.01561 0.01684 0.00072 -2.99155 D23 -1.54154 -0.00031 -0.17185 -0.02307 -0.19472 -1.73625 D24 1.58150 -0.00071 -0.16702 -0.02917 -0.19557 1.38593 D25 3.13920 0.00034 0.00210 -0.00093 0.00092 3.14013 D26 0.02980 -0.00007 0.00337 0.00122 0.00455 0.03435 D27 -0.00256 0.00011 0.00154 -0.00221 -0.00062 -0.00319 D28 -3.11197 -0.00030 0.00281 -0.00006 0.00300 -3.10897 D29 0.48442 -0.00010 -0.01903 -0.00032 -0.01979 0.46463 D30 -2.62648 -0.00049 -0.01787 0.00177 -0.01631 -2.64279 D31 -1.15874 -0.00021 0.02282 -0.00800 0.01490 -1.14384 D32 2.94039 -0.00022 -0.01942 -0.02112 -0.04605 2.89434 D33 0.80224 0.00042 -0.01177 -0.02175 -0.02753 0.77470 D34 3.08461 0.00040 -0.00119 0.00259 0.00299 3.08760 D35 -0.04985 0.00019 0.00308 -0.00009 0.00458 -0.04527 D36 -1.94780 0.00071 -0.07993 -0.02878 -0.11151 -2.05931 D37 1.20092 0.00050 -0.07566 -0.03145 -0.10992 1.09101 D38 -0.03760 0.00081 -0.00621 0.00895 0.00396 -0.03365 D39 3.11112 0.00060 -0.00193 0.00627 0.00556 3.11668 Item Value Threshold Converged? Maximum Force 0.001865 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.485163 0.001800 NO RMS Displacement 0.091465 0.001200 NO Predicted change in Energy=-1.565045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803919 -0.287554 0.331126 2 6 0 1.347868 -1.525515 -0.406078 3 1 0 1.373169 0.581817 0.010925 4 1 0 0.999893 -0.397000 1.396813 5 1 0 1.132909 -1.462031 -1.467076 6 1 0 2.432064 -1.514327 -0.302864 7 6 0 -0.666831 0.016760 0.132046 8 6 0 -1.519796 -0.702240 -0.567361 9 1 0 -1.007517 0.912674 0.622216 10 1 0 -2.551151 -0.418590 -0.659512 11 1 0 -1.225815 -1.616058 -1.045427 12 6 0 0.847702 -2.840250 0.155841 13 6 0 0.528121 -3.894169 -0.564049 14 1 0 0.779668 -2.878701 1.230130 15 1 0 0.224619 -4.818720 -0.110558 16 1 0 0.563604 -3.880948 -1.638452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540096 0.000000 3 H 1.087373 2.148344 0.000000 4 H 1.089070 2.155238 1.737270 0.000000 5 H 2.172822 1.084414 2.533678 3.058405 0.000000 6 H 2.134894 1.089156 2.369292 2.487657 1.745259 7 C 1.515040 2.593685 2.120273 2.132792 2.825434 8 C 2.525647 2.987857 3.217524 3.209359 2.902346 9 H 2.192392 3.542596 2.480082 2.518917 3.819134 10 H 3.500718 4.061017 4.104946 4.103517 3.913211 11 H 2.789200 2.653452 3.563881 3.521990 2.401060 12 C 2.559081 1.514743 3.465207 2.744566 2.148183 13 C 3.726268 2.511466 4.591204 4.037046 2.663930 14 H 2.742780 2.197986 3.716705 2.497023 3.067027 15 H 4.589350 3.492022 5.522656 4.735486 3.732625 16 H 4.104810 2.771620 4.826190 4.641236 2.490911 6 7 8 9 10 6 H 0.000000 7 C 3.483752 0.000000 8 C 4.043099 1.316693 0.000000 9 H 4.310084 1.076566 2.070138 0.000000 10 H 5.114712 2.089679 1.073612 2.407882 0.000000 11 H 3.733876 2.089259 1.072397 3.036968 1.827396 12 C 2.116291 3.233711 3.270957 4.212337 4.252228 13 C 3.058900 4.148232 3.792412 5.183739 4.644425 14 H 2.634768 3.417871 3.640810 4.235341 4.551621 15 H 3.978544 4.922947 4.494114 5.907960 5.231386 16 H 3.297853 4.454297 3.948668 5.527915 4.758986 11 12 13 14 15 11 H 0.000000 12 C 2.690942 0.000000 13 C 2.915100 1.315720 0.000000 14 H 3.285482 1.077128 2.076904 0.000000 15 H 3.637964 2.091302 1.073574 2.422643 0.000000 16 H 2.946765 2.093621 1.075070 3.046300 1.824496 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 0.975488 -1.085472 0.099423 2 6 0 -0.440383 -0.932277 -0.486865 3 1 0 1.521767 -1.806960 -0.503415 4 1 0 0.900251 -1.523114 1.093849 5 1 0 -0.399492 -0.462969 -1.463611 6 1 0 -0.840426 -1.934399 -0.635116 7 6 0 1.805530 0.179255 0.182141 8 6 0 1.410384 1.389552 -0.153601 9 1 0 2.805564 0.033267 0.553106 10 1 0 2.061365 2.238564 -0.063926 11 1 0 0.413176 1.580112 -0.498999 12 6 0 -1.398904 -0.185508 0.417580 13 6 0 -2.309781 0.670526 0.006936 14 1 0 -1.305930 -0.414336 1.466007 15 1 0 -2.996987 1.136108 0.687775 16 1 0 -2.413289 0.937275 -1.029359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7776680 2.3911340 1.8664050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0714761909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688939110 A.U. after 13 cycles Convg = 0.1781D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612057 0.002064994 0.000766468 2 6 0.002307588 -0.002521974 -0.000526361 3 1 -0.000079129 0.000024879 -0.000162226 4 1 -0.000522342 -0.000016922 -0.000488145 5 1 -0.000589272 0.000428119 0.000367880 6 1 -0.000697305 0.000354536 0.000036844 7 6 0.000104292 -0.002229818 -0.000390272 8 6 0.001309085 -0.000955151 0.000971619 9 1 0.000027636 0.000218870 -0.000104616 10 1 0.000380541 0.000439170 -0.000316781 11 1 -0.001955602 0.001366760 -0.000412908 12 6 -0.001068567 0.003394330 0.000343437 13 6 0.000481042 -0.001497654 0.000202178 14 1 0.001134529 -0.001514766 -0.000277397 15 1 -0.000985688 0.000544715 -0.000054368 16 1 0.000765250 -0.000100087 0.000044649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394330 RMS 0.001069485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001397122 RMS 0.000475476 Search for a local minimum. Step number 17 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -3.11D-04 DEPred=-1.57D-04 R= 1.99D+00 SS= 1.41D+00 RLast= 5.58D-01 DXNew= 5.0454D+00 1.6749D+00 Trust test= 1.99D+00 RLast= 5.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00307 0.00515 0.01454 0.01772 Eigenvalues --- 0.02130 0.02482 0.03078 0.03283 0.03329 Eigenvalues --- 0.04080 0.04351 0.04900 0.05678 0.08142 Eigenvalues --- 0.08759 0.10023 0.10551 0.12407 0.13116 Eigenvalues --- 0.14104 0.16001 0.16024 0.16092 0.16167 Eigenvalues --- 0.19152 0.20485 0.27928 0.28855 0.29950 Eigenvalues --- 0.31356 0.31437 0.31743 0.31881 0.33868 Eigenvalues --- 0.33880 0.33906 0.34144 0.34874 0.49203 Eigenvalues --- 0.60107 0.63545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.64455926D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56932 -2.81513 2.24743 0.28794 -0.28956 Iteration 1 RMS(Cart)= 0.05992494 RMS(Int)= 0.00323787 Iteration 2 RMS(Cart)= 0.00302583 RMS(Int)= 0.00217072 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00217071 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91036 0.00096 0.00260 0.00041 0.00307 2.91343 R2 2.05484 0.00003 -0.00035 0.00028 -0.00007 2.05477 R3 2.05804 -0.00057 -0.00136 -0.00043 -0.00179 2.05626 R4 2.86301 -0.00103 -0.00429 0.00064 -0.00404 2.85897 R5 2.04925 -0.00022 -0.00035 -0.00006 -0.00041 2.04884 R6 2.05821 -0.00069 -0.00279 -0.00090 -0.00369 2.05452 R7 2.86245 -0.00058 -0.00213 0.00193 0.00018 2.86263 R8 2.48819 -0.00120 -0.00135 0.00009 -0.00169 2.48650 R9 2.03442 0.00013 0.00106 -0.00010 0.00096 2.03538 R10 2.02883 -0.00022 -0.00019 0.00019 0.00000 2.02883 R11 2.02654 -0.00140 -0.00407 0.00016 -0.00402 2.02251 R12 5.08514 0.00089 0.03284 0.01600 0.04907 5.13421 R13 2.48635 0.00067 0.00139 -0.00015 0.00124 2.48759 R14 2.03548 -0.00029 -0.00137 0.00012 -0.00125 2.03422 R15 2.02876 -0.00021 -0.00067 -0.00004 -0.00071 2.02806 R16 2.03159 -0.00002 -0.00002 0.00030 0.00027 2.03186 A1 1.89316 0.00021 0.00365 -0.00022 0.00379 1.89695 A2 1.90082 0.00030 0.00073 0.00052 0.00094 1.90176 A3 2.02798 -0.00064 -0.00520 0.00000 -0.00532 2.02267 A4 1.84865 0.00005 0.00411 -0.00037 0.00372 1.85237 A5 1.88485 0.00022 0.00066 -0.00002 0.00018 1.88503 A6 1.90017 -0.00010 -0.00307 0.00004 -0.00249 1.89768 A7 1.92972 -0.00036 -0.00985 -0.00130 -0.01138 1.91834 A8 1.87336 0.00006 0.00493 0.00065 0.00564 1.87900 A9 1.98612 -0.00046 -0.01034 -0.00023 -0.01038 1.97574 A10 1.86444 0.00011 0.00585 -0.00064 0.00526 1.86970 A11 1.92657 0.00027 -0.00193 0.00083 -0.00079 1.92578 A12 1.87806 0.00043 0.01324 0.00071 0.01340 1.89147 A13 2.20060 0.00105 0.01328 0.00041 0.01312 2.21372 A14 1.99823 -0.00055 -0.00553 0.00010 -0.00516 1.99307 A15 2.08436 -0.00050 -0.00775 -0.00051 -0.00799 2.07636 A16 2.12191 -0.00053 -0.00925 0.00056 -0.00858 2.11333 A17 2.12296 0.00058 0.01568 -0.00008 0.01535 2.13831 A18 2.03780 -0.00003 -0.00610 -0.00037 -0.00638 2.03142 A19 1.98219 -0.00101 -0.03644 -0.00272 -0.03840 1.94379 A20 1.25978 0.00034 0.01152 -0.00444 0.00530 1.26508 A21 2.18033 0.00029 -0.00082 0.00121 0.00588 2.18621 A22 2.00626 0.00061 0.00572 0.00336 0.01080 2.01706 A23 1.50374 0.00002 0.09394 -0.00317 0.08551 1.58925 A24 1.99633 0.00032 -0.10496 0.00890 -0.09658 1.89975 A25 2.09644 -0.00090 -0.00502 -0.00455 -0.01680 2.07964 A26 2.12631 0.00001 -0.00028 -0.00049 -0.00077 2.12554 A27 2.12814 -0.00015 -0.00100 0.00075 -0.00025 2.12790 A28 2.02870 0.00014 0.00132 -0.00028 0.00105 2.02975 D1 -1.17494 0.00004 0.00046 -0.00367 -0.00323 -1.17817 D2 0.85253 0.00002 0.00500 -0.00476 0.00016 0.85269 D3 2.92847 0.00032 0.01865 -0.00356 0.01441 2.94288 D4 3.10389 -0.00030 -0.00673 -0.00339 -0.01017 3.09373 D5 -1.15183 -0.00032 -0.00219 -0.00448 -0.00677 -1.15860 D6 0.92412 -0.00002 0.01146 -0.00328 0.00747 0.93159 D7 0.95127 0.00005 0.00056 -0.00387 -0.00374 0.94753 D8 2.97874 0.00003 0.00510 -0.00495 -0.00034 2.97839 D9 -1.22851 0.00033 0.01875 -0.00376 0.01390 -1.21461 D10 0.04550 -0.00021 -0.01922 -0.00257 -0.02248 0.02303 D11 -3.09444 0.00001 -0.01023 -0.00450 -0.01488 -3.10932 D12 2.17610 -0.00019 -0.01752 -0.00287 -0.02104 2.15506 D13 -0.96384 0.00003 -0.00853 -0.00480 -0.01344 -0.97729 D14 -2.10745 -0.00007 -0.01392 -0.00329 -0.01785 -2.12531 D15 1.03579 0.00015 -0.00493 -0.00522 -0.01025 1.02553 D16 1.21838 -0.00020 0.00161 0.00291 0.00547 1.22385 D17 2.47368 -0.00005 0.12589 -0.00577 0.12017 2.59385 D18 -0.68733 -0.00058 0.11919 -0.00474 0.11392 -0.57341 D19 -0.96308 0.00041 0.02409 0.00416 0.02887 -0.93421 D20 0.29222 0.00056 0.14837 -0.00452 0.14357 0.43579 D21 -2.86879 0.00003 0.14167 -0.00349 0.13732 -2.73147 D22 -2.99155 -0.00012 0.01052 0.00407 0.01526 -2.97630 D23 -1.73625 0.00003 0.13480 -0.00461 0.12996 -1.60630 D24 1.38593 -0.00049 0.12810 -0.00358 0.12370 1.50963 D25 3.14013 0.00039 0.01163 0.00302 0.01534 -3.12772 D26 0.03435 -0.00012 -0.00177 -0.00063 -0.00235 0.03199 D27 -0.00319 0.00016 0.00224 0.00504 0.00742 0.00424 D28 -3.10897 -0.00034 -0.01116 0.00139 -0.01027 -3.11924 D29 0.46463 0.00000 0.00841 0.00250 0.01244 0.47707 D30 -2.64279 -0.00047 -0.00429 -0.00100 -0.00440 -2.64720 D31 -1.14384 -0.00016 -0.01149 -0.00437 -0.01792 -1.16176 D32 2.89434 -0.00035 0.01016 -0.00871 0.01323 2.90757 D33 0.77470 0.00058 0.02632 -0.00384 0.01386 0.78857 D34 3.08760 0.00035 0.02833 -0.00036 0.02585 3.11344 D35 -0.04527 0.00015 0.01830 0.00176 0.01793 -0.02734 D36 -2.05931 0.00068 0.10207 -0.00908 0.09679 -1.96253 D37 1.09101 0.00048 0.09205 -0.00697 0.08887 1.17988 D38 -0.03365 0.00088 0.03520 -0.00152 0.03201 -0.00164 D39 3.11668 0.00068 0.02518 0.00059 0.02410 3.14077 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.332986 0.001800 NO RMS Displacement 0.059832 0.001200 NO Predicted change in Energy=-5.936643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810396 -0.289573 0.326981 2 6 0 1.333968 -1.529415 -0.425058 3 1 0 1.376277 0.580005 0.001535 4 1 0 1.018705 -0.405878 1.388627 5 1 0 1.091293 -1.451849 -1.478898 6 1 0 2.418251 -1.529946 -0.345410 7 6 0 -0.660622 0.017227 0.151326 8 6 0 -1.532258 -0.674147 -0.551222 9 1 0 -0.990313 0.905980 0.662711 10 1 0 -2.557441 -0.363545 -0.623127 11 1 0 -1.271236 -1.575989 -1.065052 12 6 0 0.813015 -2.834580 0.140531 13 6 0 0.587178 -3.928384 -0.556203 14 1 0 0.644562 -2.845874 1.203674 15 1 0 0.240839 -4.832327 -0.092849 16 1 0 0.739813 -3.966556 -1.619844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541718 0.000000 3 H 1.087338 2.152539 0.000000 4 H 1.088123 2.156659 1.738922 0.000000 5 H 2.165868 1.084199 2.530085 3.053199 0.000000 6 H 2.139119 1.087205 2.378650 2.495825 1.746914 7 C 1.512903 2.588958 2.118517 2.128396 2.808028 8 C 2.531238 2.993769 3.215278 3.215959 2.889364 9 H 2.187377 3.537891 2.478743 2.506806 3.805120 10 H 3.500072 4.067130 4.093242 4.103385 3.902565 11 H 2.815282 2.683067 3.577044 3.554368 2.401713 12 C 2.551829 1.514840 3.463521 2.738366 2.147541 13 C 3.751104 2.515939 4.610784 4.046805 2.690488 14 H 2.707538 2.204793 3.703673 2.475433 3.055988 15 H 4.597528 3.494928 5.530956 4.732156 3.751271 16 H 4.161167 2.778524 4.868797 4.669808 2.543060 6 7 8 9 10 6 H 0.000000 7 C 3.481371 0.000000 8 C 4.047378 1.315797 0.000000 9 H 4.309101 1.077077 2.064979 0.000000 10 H 5.118118 2.083912 1.073613 2.391854 0.000000 11 H 3.759297 2.095415 1.070268 3.037146 1.821989 12 C 2.124851 3.210066 3.262867 4.185266 4.248431 13 C 3.024858 4.198267 3.883567 5.229274 4.754071 14 H 2.697647 3.317874 3.540424 4.128179 4.444321 15 H 3.963663 4.938666 4.543616 5.917328 5.299206 16 H 3.221553 4.579169 4.140558 5.651991 4.984679 11 12 13 14 15 11 H 0.000000 12 C 2.716907 0.000000 13 C 3.040788 1.316377 0.000000 14 H 3.229552 1.076465 2.066951 0.000000 15 H 3.719581 2.091134 1.073201 2.406234 0.000000 16 H 3.172841 2.094194 1.075215 3.039285 1.824896 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 0.967237 -1.091246 0.106735 2 6 0 -0.446746 -0.918563 -0.482950 3 1 0 1.507364 -1.821230 -0.491335 4 1 0 0.884691 -1.518904 1.103885 5 1 0 -0.385330 -0.448402 -1.457970 6 1 0 -0.865445 -1.910809 -0.631793 7 6 0 1.808345 0.163886 0.184564 8 6 0 1.448995 1.377816 -0.173991 9 1 0 2.801243 0.006609 0.571231 10 1 0 2.128683 2.204633 -0.090067 11 1 0 0.470877 1.601916 -0.546197 12 6 0 -1.378819 -0.137590 0.420410 13 6 0 -2.359273 0.639646 0.011188 14 1 0 -1.217149 -0.265563 1.476943 15 1 0 -3.003374 1.148520 0.702520 16 1 0 -2.559994 0.799538 -1.032954 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8799378 2.3417236 1.8493054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8239103758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688939558 A.U. after 11 cycles Convg = 0.3890D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018041 0.000141572 -0.000219340 2 6 -0.000327382 -0.000571936 -0.000005968 3 1 -0.000000780 -0.000071675 -0.000063159 4 1 0.000065583 0.000063234 -0.000015119 5 1 0.000381652 -0.000272497 -0.000092433 6 1 0.000122915 -0.000012718 0.000380049 7 6 -0.000057906 0.000119165 0.000407652 8 6 -0.000406344 0.000363039 -0.000022761 9 1 0.000057467 0.000029983 -0.000047109 10 1 -0.000028677 -0.000038819 0.000078921 11 1 -0.000070067 -0.000423703 -0.000463133 12 6 -0.000351394 -0.000397636 0.000979469 13 6 0.000079831 0.000575338 -0.001306982 14 1 0.000579729 0.000510820 0.000331449 15 1 0.000188329 0.000011471 0.000094013 16 1 -0.000250996 -0.000025637 -0.000035549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306982 RMS 0.000350787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001058865 RMS 0.000245205 Search for a local minimum. Step number 18 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 DE= -4.47D-07 DEPred=-5.94D-05 R= 7.53D-03 Trust test= 7.53D-03 RLast= 3.82D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00351 0.00530 0.01481 0.01742 Eigenvalues --- 0.01990 0.02461 0.02528 0.03085 0.03361 Eigenvalues --- 0.03834 0.04322 0.04946 0.05649 0.08340 Eigenvalues --- 0.08663 0.09970 0.10294 0.12467 0.13320 Eigenvalues --- 0.13676 0.15992 0.16018 0.16095 0.16184 Eigenvalues --- 0.19195 0.20449 0.27773 0.28887 0.29606 Eigenvalues --- 0.31374 0.31412 0.31754 0.31813 0.33862 Eigenvalues --- 0.33883 0.33907 0.34143 0.34895 0.49770 Eigenvalues --- 0.60051 0.63143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.52325146D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.30490 1.29842 -1.86633 0.90650 0.35651 Iteration 1 RMS(Cart)= 0.02615644 RMS(Int)= 0.00143957 Iteration 2 RMS(Cart)= 0.00058492 RMS(Int)= 0.00137351 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00137351 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91343 0.00011 -0.00049 0.00167 0.00125 2.91468 R2 2.05477 -0.00004 0.00003 -0.00004 -0.00001 2.05476 R3 2.05626 -0.00001 0.00030 -0.00032 -0.00002 2.05624 R4 2.85897 0.00027 -0.00047 0.00051 -0.00016 2.85881 R5 2.04884 -0.00002 -0.00017 0.00007 -0.00010 2.04874 R6 2.05452 0.00015 0.00093 -0.00076 0.00016 2.05468 R7 2.86263 -0.00067 -0.00309 0.00049 -0.00245 2.86018 R8 2.48650 0.00039 0.00030 -0.00009 -0.00004 2.48645 R9 2.03538 -0.00002 0.00019 -0.00005 0.00014 2.03552 R10 2.02883 0.00001 -0.00008 0.00012 0.00004 2.02887 R11 2.02251 0.00056 -0.00063 -0.00019 -0.00091 2.02160 R12 5.13421 0.00026 -0.00355 0.01057 0.00717 5.14138 R13 2.48759 0.00019 0.00031 -0.00013 0.00018 2.48777 R14 2.03422 0.00023 0.00011 0.00029 0.00040 2.03463 R15 2.02806 -0.00003 0.00007 -0.00013 -0.00006 2.02800 R16 2.03186 0.00000 -0.00026 0.00025 -0.00001 2.03185 A1 1.89695 -0.00006 0.00012 -0.00152 -0.00122 1.89573 A2 1.90176 -0.00007 -0.00038 0.00060 0.00005 1.90181 A3 2.02267 0.00015 0.00070 0.00147 0.00215 2.02481 A4 1.85237 0.00002 0.00017 -0.00040 -0.00024 1.85214 A5 1.88503 0.00005 0.00006 -0.00011 -0.00034 1.88470 A6 1.89768 -0.00009 -0.00069 -0.00021 -0.00060 1.89708 A7 1.91834 0.00012 0.00196 -0.00108 0.00077 1.91911 A8 1.87900 -0.00001 -0.00088 -0.00050 -0.00132 1.87769 A9 1.97574 0.00008 -0.00061 0.00192 0.00134 1.97708 A10 1.86970 0.00001 0.00137 -0.00076 0.00063 1.87033 A11 1.92578 -0.00015 -0.00123 0.00045 -0.00055 1.92523 A12 1.89147 -0.00006 -0.00048 -0.00019 -0.00096 1.89050 A13 2.21372 -0.00003 0.00143 0.00055 0.00167 2.21539 A14 1.99307 -0.00002 -0.00111 -0.00017 -0.00114 1.99193 A15 2.07636 0.00006 -0.00031 -0.00037 -0.00054 2.07582 A16 2.11333 0.00008 -0.00132 0.00066 -0.00056 2.11277 A17 2.13831 -0.00017 0.00173 -0.00103 0.00054 2.13885 A18 2.03142 0.00010 -0.00048 0.00039 0.00001 2.03143 A19 1.94379 -0.00007 0.00089 0.00023 0.00152 1.94531 A20 1.26508 0.00015 0.00571 -0.00160 0.00300 1.26808 A21 2.18621 -0.00093 -0.00417 -0.00037 -0.00071 2.18550 A22 2.01706 -0.00013 -0.00467 0.00287 -0.00103 2.01603 A23 1.58925 -0.00054 -0.03647 -0.00181 -0.04168 1.54756 A24 1.89975 0.00011 0.04154 0.00750 0.04859 1.94834 A25 2.07964 0.00106 0.00885 -0.00259 0.00164 2.08128 A26 2.12554 -0.00019 0.00054 -0.00072 -0.00018 2.12535 A27 2.12790 0.00019 -0.00077 0.00077 0.00000 2.12790 A28 2.02975 -0.00001 0.00023 -0.00005 0.00018 2.02993 D1 -1.17817 -0.00002 -0.00156 0.00280 0.00122 -1.17695 D2 0.85269 0.00005 0.00064 0.00104 0.00164 0.85433 D3 2.94288 0.00002 -0.00087 0.00165 0.00037 2.94325 D4 3.09373 0.00003 -0.00161 0.00377 0.00213 3.09585 D5 -1.15860 0.00010 0.00059 0.00201 0.00255 -1.15605 D6 0.93159 0.00007 -0.00092 0.00261 0.00128 0.93287 D7 0.94753 0.00009 -0.00090 0.00250 0.00132 0.94885 D8 2.97839 0.00017 0.00130 0.00074 0.00174 2.98013 D9 -1.21461 0.00014 -0.00022 0.00135 0.00048 -1.21413 D10 0.02303 -0.00011 0.00694 -0.00288 0.00367 0.02670 D11 -3.10932 -0.00009 0.00877 -0.00410 0.00464 -3.10468 D12 2.15506 -0.00005 0.00762 -0.00394 0.00329 2.15835 D13 -0.97729 -0.00003 0.00945 -0.00516 0.00426 -0.97303 D14 -2.12531 -0.00006 0.00749 -0.00457 0.00253 -2.12278 D15 1.02553 -0.00003 0.00931 -0.00579 0.00350 1.02903 D16 1.22385 -0.00003 -0.00380 -0.00171 -0.00483 1.21903 D17 2.59385 -0.00018 -0.05179 -0.00517 -0.05699 2.53686 D18 -0.57341 -0.00024 -0.05177 -0.00889 -0.06100 -0.63440 D19 -0.93421 -0.00013 -0.00485 -0.00203 -0.00640 -0.94061 D20 0.43579 -0.00029 -0.05284 -0.00549 -0.05856 0.37723 D21 -2.73147 -0.00035 -0.05282 -0.00922 -0.06257 -2.79404 D22 -2.97630 -0.00003 -0.00553 -0.00126 -0.00629 -2.98259 D23 -1.60630 -0.00018 -0.05352 -0.00472 -0.05846 -1.66475 D24 1.50963 -0.00024 -0.05350 -0.00845 -0.06246 1.44717 D25 -3.12772 -0.00007 -0.00089 0.00112 0.00077 -3.12695 D26 0.03199 -0.00014 0.00142 -0.00022 0.00131 0.03331 D27 0.00424 -0.00010 -0.00280 0.00239 -0.00024 0.00400 D28 -3.11924 -0.00016 -0.00050 0.00105 0.00030 -3.11894 D29 0.47707 0.00006 -0.00919 0.00130 -0.00672 0.47036 D30 -2.64720 -0.00001 -0.00696 0.00002 -0.00620 -2.65339 D31 -1.16176 -0.00009 0.01083 -0.00091 0.00829 -1.15348 D32 2.90757 0.00073 -0.01287 -0.00155 -0.00675 2.90082 D33 0.78857 -0.00021 0.00345 0.00027 -0.00136 0.78721 D34 3.11344 -0.00014 0.00320 -0.00262 -0.00059 3.11285 D35 -0.02734 -0.00017 0.00222 -0.00202 -0.00098 -0.02832 D36 -1.96253 -0.00012 -0.02456 -0.00588 -0.02834 -1.99087 D37 1.17988 -0.00015 -0.02555 -0.00529 -0.02873 1.15115 D38 -0.00164 -0.00006 0.00336 0.00115 0.00359 0.00195 D39 3.14077 -0.00009 0.00238 0.00175 0.00320 -3.13921 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.134975 0.001800 NO RMS Displacement 0.026209 0.001200 NO Predicted change in Energy=-1.079631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808523 -0.288951 0.328571 2 6 0 1.346079 -1.528041 -0.416163 3 1 0 1.371631 0.582656 0.003756 4 1 0 1.010686 -0.400166 1.391939 5 1 0 1.112018 -1.455447 -1.472251 6 1 0 2.429639 -1.520738 -0.326456 7 6 0 -0.662873 0.009912 0.143379 8 6 0 -1.529197 -0.688398 -0.558838 9 1 0 -0.998016 0.901032 0.647203 10 1 0 -2.554816 -0.380736 -0.637183 11 1 0 -1.263963 -1.592624 -1.065264 12 6 0 0.830896 -2.834853 0.147438 13 6 0 0.561087 -3.912482 -0.558972 14 1 0 0.710449 -2.863147 1.216984 15 1 0 0.221898 -4.820207 -0.097800 16 1 0 0.668387 -3.932662 -1.628622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542381 0.000000 3 H 1.087333 2.152214 0.000000 4 H 1.088114 2.157272 1.738756 0.000000 5 H 2.166975 1.084148 2.529794 3.054091 0.000000 6 H 2.138779 1.087292 2.377538 2.494391 1.747351 7 C 1.512819 2.591191 2.118192 2.127878 2.812076 8 C 2.532190 2.998761 3.216659 3.215527 2.898052 9 H 2.186589 3.539199 2.476008 2.506519 3.807536 10 H 3.500450 4.072117 4.093398 4.102501 3.911267 11 H 2.817364 2.690320 3.580642 3.554410 2.414486 12 C 2.552435 1.513545 3.463005 2.740220 2.145969 13 C 3.738841 2.514391 4.602163 4.042840 2.678548 14 H 2.724955 2.203112 3.712497 2.487373 3.061840 15 H 4.588922 3.493350 5.524774 4.730568 3.742063 16 H 4.138463 2.776963 4.852556 4.660417 2.521478 6 7 8 9 10 6 H 0.000000 7 C 3.482422 0.000000 8 C 4.052058 1.315775 0.000000 9 H 4.308341 1.077152 2.064698 0.000000 10 H 5.122591 2.083586 1.073633 2.390858 0.000000 11 H 3.767453 2.095292 1.069785 3.036708 1.821600 12 C 2.123076 3.213105 3.267435 4.189454 4.254570 13 C 3.044008 4.168518 3.842395 5.201498 4.710435 14 H 2.672055 3.360522 3.591530 4.172835 4.501362 15 H 3.976543 4.916405 4.511179 5.897102 5.264027 16 H 3.258070 4.522845 4.061904 5.596507 4.897772 11 12 13 14 15 11 H 0.000000 12 C 2.720701 0.000000 13 C 2.994809 1.316471 0.000000 14 H 3.274323 1.076678 2.068196 0.000000 15 H 3.682536 2.091089 1.073171 2.407784 0.000000 16 H 3.086605 2.094274 1.075207 3.040248 1.824967 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 0.969343 -1.090512 0.103450 2 6 0 -0.447305 -0.928981 -0.484729 3 1 0 1.514237 -1.814539 -0.497521 4 1 0 0.891682 -1.521908 1.099371 5 1 0 -0.391758 -0.457351 -1.459334 6 1 0 -0.856843 -1.925184 -0.633262 7 6 0 1.801758 0.170090 0.184618 8 6 0 1.434474 1.383981 -0.165858 9 1 0 2.797308 0.016566 0.566150 10 1 0 2.110505 2.213615 -0.079975 11 1 0 0.454100 1.605388 -0.532309 12 6 0 -1.385887 -0.158672 0.418878 13 6 0 -2.334493 0.657289 0.009672 14 1 0 -1.260578 -0.332600 1.474000 15 1 0 -2.986988 1.156657 0.700018 16 1 0 -2.498999 0.860187 -1.033325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8135515 2.3675577 1.8577094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9238519415 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689046880 A.U. after 10 cycles Convg = 0.4520D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070139 -0.000037712 -0.000158613 2 6 -0.000452317 -0.000295216 -0.000091391 3 1 -0.000007002 -0.000047476 -0.000052523 4 1 0.000095552 0.000012538 0.000003260 5 1 0.000318051 -0.000150909 -0.000097964 6 1 0.000144439 -0.000005031 0.000280304 7 6 -0.000077689 0.000243105 0.000302907 8 6 -0.000449081 0.000608219 0.000085354 9 1 0.000052748 -0.000008282 -0.000028759 10 1 -0.000038846 -0.000038810 0.000082853 11 1 0.000032765 -0.000590485 -0.000571007 12 6 -0.000033367 -0.000636689 0.000939086 13 6 0.000040868 0.000532752 -0.000931754 14 1 0.000342845 0.000454775 0.000172321 15 1 0.000202845 -0.000052513 0.000060846 16 1 -0.000241949 0.000011733 0.000005078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939086 RMS 0.000319716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000821735 RMS 0.000200810 Search for a local minimum. Step number 19 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.07D-04 DEPred=-1.08D-04 R= 9.94D-01 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.5227D+00 5.0098D-01 Trust test= 9.94D-01 RLast= 1.67D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00394 0.00524 0.01477 0.01753 Eigenvalues --- 0.02009 0.02470 0.02636 0.03086 0.03353 Eigenvalues --- 0.03780 0.04394 0.04927 0.05648 0.08232 Eigenvalues --- 0.08671 0.09994 0.10344 0.12398 0.13209 Eigenvalues --- 0.13697 0.16002 0.16018 0.16084 0.16178 Eigenvalues --- 0.19117 0.20449 0.27782 0.28880 0.29801 Eigenvalues --- 0.31371 0.31405 0.31752 0.31817 0.33862 Eigenvalues --- 0.33881 0.33909 0.34125 0.34882 0.50052 Eigenvalues --- 0.60009 0.63280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.36580069D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41030 -0.71767 0.66912 -0.87196 0.51020 Iteration 1 RMS(Cart)= 0.03660681 RMS(Int)= 0.00091061 Iteration 2 RMS(Cart)= 0.00116582 RMS(Int)= 0.00020903 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00020903 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91468 0.00001 0.00019 0.00012 0.00033 2.91501 R2 2.05476 -0.00003 0.00001 0.00009 0.00010 2.05486 R3 2.05624 0.00002 0.00027 -0.00023 0.00004 2.05627 R4 2.85881 0.00026 0.00002 0.00003 0.00004 2.85885 R5 2.04874 0.00002 -0.00014 0.00006 -0.00007 2.04867 R6 2.05468 0.00017 0.00079 -0.00007 0.00072 2.05541 R7 2.86018 -0.00037 -0.00288 0.00005 -0.00286 2.85732 R8 2.48645 0.00032 0.00022 -0.00015 0.00004 2.48649 R9 2.03552 -0.00004 0.00008 -0.00008 0.00001 2.03553 R10 2.02887 0.00002 0.00000 -0.00004 -0.00004 2.02883 R11 2.02160 0.00082 -0.00048 0.00082 0.00032 2.02192 R12 5.14138 0.00031 0.00215 0.01437 0.01656 5.15794 R13 2.48777 0.00006 0.00011 -0.00002 0.00009 2.48786 R14 2.03463 0.00012 0.00039 0.00007 0.00046 2.03509 R15 2.02800 0.00001 0.00005 -0.00002 0.00002 2.02802 R16 2.03185 -0.00003 -0.00014 0.00003 -0.00011 2.03173 A1 1.89573 -0.00006 -0.00072 -0.00013 -0.00085 1.89488 A2 1.90181 -0.00012 -0.00006 -0.00041 -0.00049 1.90132 A3 2.02481 0.00021 0.00139 0.00040 0.00182 2.02663 A4 1.85214 0.00003 -0.00036 0.00028 -0.00008 1.85206 A5 1.88470 -0.00002 -0.00025 0.00009 -0.00021 1.88449 A6 1.89708 -0.00004 -0.00015 -0.00021 -0.00034 1.89675 A7 1.91911 0.00009 0.00217 -0.00045 0.00173 1.92084 A8 1.87769 -0.00004 -0.00111 -0.00108 -0.00217 1.87552 A9 1.97708 0.00007 0.00067 -0.00008 0.00052 1.97760 A10 1.87033 0.00000 0.00067 -0.00018 0.00048 1.87081 A11 1.92523 -0.00006 -0.00069 0.00140 0.00076 1.92599 A12 1.89050 -0.00007 -0.00178 0.00033 -0.00146 1.88904 A13 2.21539 -0.00009 0.00028 0.00072 0.00096 2.21634 A14 1.99193 0.00001 -0.00052 -0.00035 -0.00086 1.99108 A15 2.07582 0.00008 0.00024 -0.00036 -0.00010 2.07573 A16 2.11277 0.00008 -0.00018 -0.00032 -0.00046 2.11231 A17 2.13885 -0.00019 -0.00020 0.00048 0.00024 2.13909 A18 2.03143 0.00010 0.00031 -0.00015 0.00019 2.03162 A19 1.94531 -0.00004 0.00398 -0.00300 0.00102 1.94632 A20 1.26808 0.00005 0.00179 -0.00283 -0.00124 1.26684 A21 2.18550 -0.00071 -0.00182 -0.00125 -0.00230 2.18319 A22 2.01603 -0.00012 -0.00346 0.00111 -0.00251 2.01352 A23 1.54756 -0.00039 -0.05521 -0.00167 -0.05745 1.49011 A24 1.94834 0.00008 0.06523 0.00558 0.07068 2.01903 A25 2.08128 0.00082 0.00525 0.00011 0.00475 2.08603 A26 2.12535 -0.00010 0.00027 -0.00014 0.00013 2.12549 A27 2.12790 0.00011 -0.00040 0.00019 -0.00021 2.12770 A28 2.02993 -0.00001 0.00012 -0.00005 0.00007 2.03000 D1 -1.17695 0.00000 -0.00329 -0.00181 -0.00510 -1.18206 D2 0.85433 0.00003 -0.00196 -0.00287 -0.00483 0.84950 D3 2.94325 -0.00004 -0.00451 -0.00324 -0.00780 2.93545 D4 3.09585 0.00007 -0.00244 -0.00185 -0.00429 3.09157 D5 -1.15605 0.00010 -0.00111 -0.00291 -0.00401 -1.16006 D6 0.93287 0.00003 -0.00366 -0.00328 -0.00698 0.92589 D7 0.94885 0.00007 -0.00321 -0.00152 -0.00477 0.94408 D8 2.98013 0.00010 -0.00188 -0.00258 -0.00449 2.97564 D9 -1.21413 0.00003 -0.00443 -0.00295 -0.00746 -1.22159 D10 0.02670 -0.00008 0.00733 -0.00145 0.00583 0.03253 D11 -3.10468 -0.00007 0.00848 -0.00289 0.00562 -3.09906 D12 2.15835 -0.00003 0.00715 -0.00128 0.00581 2.16416 D13 -0.97303 -0.00003 0.00830 -0.00272 0.00561 -0.96742 D14 -2.12278 -0.00003 0.00651 -0.00102 0.00544 -2.11734 D15 1.02903 -0.00002 0.00767 -0.00246 0.00523 1.03426 D16 1.21903 0.00003 -0.00269 0.00175 -0.00083 1.21819 D17 2.53686 -0.00009 -0.07526 -0.00213 -0.07739 2.45947 D18 -0.63440 -0.00010 -0.07679 -0.00316 -0.07998 -0.71438 D19 -0.94061 -0.00010 -0.00546 0.00132 -0.00407 -0.94468 D20 0.37723 -0.00022 -0.07803 -0.00256 -0.08063 0.29660 D21 -2.79404 -0.00023 -0.07957 -0.00359 -0.08321 -2.87725 D22 -2.98259 -0.00002 -0.00485 0.00056 -0.00422 -2.98681 D23 -1.66475 -0.00014 -0.07742 -0.00331 -0.08078 -1.74553 D24 1.44717 -0.00015 -0.07895 -0.00435 -0.08336 1.36380 D25 -3.12695 -0.00007 -0.00074 0.00014 -0.00045 -3.12739 D26 0.03331 -0.00008 0.00200 -0.00074 0.00133 0.03464 D27 0.00400 -0.00008 -0.00195 0.00164 -0.00023 0.00376 D28 -3.11894 -0.00009 0.00079 0.00076 0.00155 -3.11739 D29 0.47036 0.00004 -0.00932 0.00100 -0.00799 0.46237 D30 -2.65339 0.00003 -0.00669 0.00017 -0.00628 -2.65967 D31 -1.15348 -0.00007 0.00984 -0.00213 0.00723 -1.14625 D32 2.90082 0.00055 -0.01494 -0.00224 -0.01595 2.88487 D33 0.78721 -0.00019 -0.00472 -0.00279 -0.00791 0.77930 D34 3.11285 -0.00013 -0.00061 -0.00145 -0.00215 3.11070 D35 -0.02832 -0.00014 -0.00037 -0.00156 -0.00202 -0.03034 D36 -1.99087 -0.00014 -0.04263 -0.00592 -0.04842 -2.03929 D37 1.15115 -0.00015 -0.04239 -0.00604 -0.04829 1.10286 D38 0.00195 -0.00010 0.00109 -0.00039 0.00065 0.00260 D39 -3.13921 -0.00011 0.00133 -0.00050 0.00078 -3.13843 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.194932 0.001800 NO RMS Displacement 0.036679 0.001200 NO Predicted change in Energy=-8.494567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805429 -0.290414 0.332118 2 6 0 1.360160 -1.525828 -0.406468 3 1 0 1.366439 0.584676 0.012919 4 1 0 0.997461 -0.400201 1.397532 5 1 0 1.133777 -1.459111 -1.464577 6 1 0 2.443150 -1.506115 -0.307585 7 6 0 -0.665812 -0.000126 0.132455 8 6 0 -1.523324 -0.705911 -0.573136 9 1 0 -1.009074 0.892047 0.628902 10 1 0 -2.549563 -0.402971 -0.660897 11 1 0 -1.250525 -1.612424 -1.071745 12 6 0 0.857365 -2.835647 0.157278 13 6 0 0.525410 -3.889760 -0.558179 14 1 0 0.805957 -2.886022 1.231790 15 1 0 0.200343 -4.804219 -0.100120 16 1 0 0.565233 -3.882826 -1.632566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542558 0.000000 3 H 1.087383 2.151779 0.000000 4 H 1.088134 2.157081 1.738758 0.000000 5 H 2.168359 1.084110 2.532626 3.054757 0.000000 6 H 2.137588 1.087674 2.373487 2.494091 1.747941 7 C 1.512839 2.592829 2.118094 2.127664 2.813835 8 C 2.532827 3.002419 3.218664 3.214240 2.902097 9 H 2.186027 3.539969 2.473251 2.507365 3.808203 10 H 3.500675 4.075718 4.094453 4.101038 3.915142 11 H 2.818775 2.695509 3.585003 3.552500 2.421306 12 C 2.551760 1.512031 3.461012 2.736650 2.145149 13 C 3.718378 2.511573 4.588471 4.027985 2.664530 14 H 2.747107 2.200264 3.720959 2.498690 3.068214 15 H 4.574647 3.490970 5.514775 4.719505 3.731325 16 H 4.101598 2.773205 4.827849 4.636484 2.495166 6 7 8 9 10 6 H 0.000000 7 C 3.482425 0.000000 8 C 4.055091 1.315795 0.000000 9 H 4.306512 1.077155 2.064659 0.000000 10 H 5.125324 2.083317 1.073612 2.390348 0.000000 11 H 3.773391 2.095589 1.069952 3.036919 1.821832 12 C 2.120959 3.218829 3.276730 4.195441 4.265499 13 C 3.069575 4.126165 3.786084 5.160377 4.650130 14 H 2.637087 3.420971 3.665541 4.234575 4.583374 15 H 3.993835 4.887087 4.471118 5.868698 5.219908 16 H 3.306191 4.439158 3.946803 5.512903 4.770271 11 12 13 14 15 11 H 0.000000 12 C 2.729464 0.000000 13 C 2.933250 1.316521 0.000000 14 H 3.340276 1.076921 2.071277 0.000000 15 H 3.638218 2.091222 1.073183 2.412515 0.000000 16 H 2.960781 2.094150 1.075147 3.042384 1.824966 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 0.968742 -1.090011 0.100682 2 6 0 -0.447767 -0.939084 -0.491100 3 1 0 1.520329 -1.808949 -0.500387 4 1 0 0.891459 -1.524170 1.095452 5 1 0 -0.395767 -0.461150 -1.462785 6 1 0 -0.845084 -1.939691 -0.645884 7 6 0 1.792677 0.175816 0.187262 8 6 0 1.417557 1.389534 -0.155503 9 1 0 2.789739 0.026149 0.566378 10 1 0 2.088988 2.222420 -0.065367 11 1 0 0.434788 1.607708 -0.517944 12 6 0 -1.397485 -0.187746 0.414307 13 6 0 -2.298354 0.683199 0.010426 14 1 0 -1.324126 -0.428405 1.461427 15 1 0 -2.965622 1.166342 0.698210 16 1 0 -2.406923 0.949498 -1.025546 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7309197 2.4038951 1.8704703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1010304109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689121749 A.U. after 11 cycles Convg = 0.2248D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000905 0.000095646 -0.000030482 2 6 -0.000075514 -0.000026310 -0.000072922 3 1 -0.000057760 -0.000043735 -0.000031993 4 1 0.000092373 0.000056777 0.000016069 5 1 0.000162460 -0.000049058 -0.000031470 6 1 0.000001616 -0.000081771 0.000073330 7 6 -0.000057757 0.000173967 0.000224861 8 6 -0.000358242 0.000516672 0.000078574 9 1 0.000020703 0.000000959 -0.000029227 10 1 -0.000066917 -0.000027261 0.000035830 11 1 -0.000058002 -0.000246426 -0.000450786 12 6 0.000258458 -0.000620444 0.000362898 13 6 0.000083106 0.000183641 -0.000142630 14 1 0.000062389 0.000110152 -0.000048853 15 1 0.000083085 -0.000060341 0.000005882 16 1 -0.000089092 0.000017532 0.000040918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620444 RMS 0.000178301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000641464 RMS 0.000115759 Search for a local minimum. Step number 20 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -7.49D-05 DEPred=-8.49D-05 R= 8.81D-01 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.5227D+00 6.9453D-01 Trust test= 8.81D-01 RLast= 2.32D-01 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00389 0.00518 0.01469 0.01749 Eigenvalues --- 0.01976 0.02469 0.02553 0.03083 0.03338 Eigenvalues --- 0.03736 0.04441 0.04939 0.05716 0.08270 Eigenvalues --- 0.08672 0.10011 0.10388 0.12341 0.13351 Eigenvalues --- 0.13860 0.16009 0.16031 0.16077 0.16170 Eigenvalues --- 0.19148 0.20448 0.27888 0.29027 0.29746 Eigenvalues --- 0.31375 0.31414 0.31761 0.31826 0.33862 Eigenvalues --- 0.33881 0.33909 0.34127 0.34885 0.50696 Eigenvalues --- 0.60029 0.63602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.57045516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38401 -0.23314 -0.12288 -0.12153 0.09354 Iteration 1 RMS(Cart)= 0.00911189 RMS(Int)= 0.00006401 Iteration 2 RMS(Cart)= 0.00007536 RMS(Int)= 0.00002576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91501 0.00025 0.00040 0.00048 0.00088 2.91590 R2 2.05486 -0.00006 0.00002 -0.00010 -0.00008 2.05477 R3 2.05627 0.00003 -0.00007 0.00009 0.00002 2.05630 R4 2.85885 0.00019 -0.00008 0.00008 -0.00002 2.85883 R5 2.04867 -0.00001 0.00000 -0.00010 -0.00010 2.04857 R6 2.05541 0.00001 0.00009 -0.00004 0.00005 2.05545 R7 2.85732 0.00006 -0.00094 0.00036 -0.00056 2.85676 R8 2.48649 0.00019 -0.00005 0.00014 0.00007 2.48656 R9 2.03553 -0.00002 0.00003 0.00005 0.00008 2.03561 R10 2.02883 0.00005 -0.00002 0.00005 0.00003 2.02886 R11 2.02192 0.00064 -0.00001 0.00004 0.00003 2.02195 R12 5.15794 0.00049 0.00624 0.01084 0.01708 5.17502 R13 2.48786 -0.00008 0.00007 -0.00004 0.00003 2.48789 R14 2.03509 -0.00006 0.00014 -0.00020 -0.00006 2.03502 R15 2.02802 0.00003 -0.00002 0.00006 0.00003 2.02805 R16 2.03173 -0.00004 -0.00002 -0.00010 -0.00012 2.03161 A1 1.89488 -0.00003 -0.00043 -0.00014 -0.00056 1.89431 A2 1.90132 -0.00007 -0.00017 0.00017 -0.00001 1.90131 A3 2.02663 0.00017 0.00085 0.00043 0.00127 2.02791 A4 1.85206 0.00001 0.00008 -0.00028 -0.00020 1.85185 A5 1.88449 -0.00007 -0.00002 -0.00046 -0.00048 1.88401 A6 1.89675 -0.00002 -0.00036 0.00020 -0.00014 1.89661 A7 1.92084 -0.00001 0.00018 0.00027 0.00044 1.92128 A8 1.87552 0.00000 -0.00088 0.00016 -0.00072 1.87479 A9 1.97760 0.00016 0.00035 0.00029 0.00067 1.97827 A10 1.87081 0.00000 0.00020 -0.00011 0.00009 1.87090 A11 1.92599 -0.00005 0.00026 -0.00028 -0.00002 1.92596 A12 1.88904 -0.00011 -0.00014 -0.00036 -0.00052 1.88852 A13 2.21634 -0.00009 0.00085 0.00020 0.00103 2.21738 A14 1.99108 0.00004 -0.00054 -0.00011 -0.00065 1.99043 A15 2.07573 0.00005 -0.00031 -0.00010 -0.00040 2.07533 A16 2.11231 0.00009 -0.00037 0.00021 -0.00016 2.11214 A17 2.13909 -0.00015 0.00043 -0.00010 0.00033 2.13942 A18 2.03162 0.00006 -0.00005 -0.00012 -0.00018 2.03144 A19 1.94632 0.00012 -0.00062 -0.00183 -0.00243 1.94390 A20 1.26684 -0.00010 0.00046 -0.00272 -0.00228 1.26456 A21 2.18319 -0.00014 -0.00103 -0.00015 -0.00118 2.18201 A22 2.01352 -0.00003 -0.00036 0.00057 0.00027 2.01379 A23 1.49011 0.00003 -0.01229 -0.00127 -0.01363 1.47648 A24 2.01903 0.00000 0.01542 0.00423 0.01968 2.03870 A25 2.08603 0.00017 0.00134 -0.00041 0.00088 2.08691 A26 2.12549 0.00001 -0.00008 0.00025 0.00018 2.12566 A27 2.12770 0.00001 0.00001 -0.00023 -0.00021 2.12748 A28 2.03000 -0.00001 0.00006 -0.00003 0.00003 2.03004 D1 -1.18206 0.00002 0.00018 -0.00061 -0.00043 -1.18248 D2 0.84950 0.00002 0.00002 -0.00051 -0.00049 0.84901 D3 2.93545 -0.00002 -0.00054 -0.00067 -0.00122 2.93423 D4 3.09157 0.00007 0.00041 -0.00030 0.00012 3.09169 D5 -1.16006 0.00007 0.00025 -0.00019 0.00005 -1.16001 D6 0.92589 0.00003 -0.00031 -0.00035 -0.00068 0.92521 D7 0.94408 0.00003 0.00041 -0.00102 -0.00062 0.94347 D8 2.97564 0.00003 0.00025 -0.00092 -0.00068 2.97496 D9 -1.22159 -0.00001 -0.00031 -0.00108 -0.00141 -1.22301 D10 0.03253 -0.00005 0.00071 -0.00346 -0.00276 0.02977 D11 -3.09906 -0.00003 0.00085 -0.00209 -0.00126 -3.10031 D12 2.16416 -0.00003 0.00071 -0.00370 -0.00300 2.16116 D13 -0.96742 0.00000 0.00085 -0.00234 -0.00149 -0.96892 D14 -2.11734 -0.00007 0.00061 -0.00417 -0.00356 -2.12090 D15 1.03426 -0.00004 0.00075 -0.00280 -0.00206 1.03220 D16 1.21819 -0.00004 -0.00123 0.00125 0.00003 1.21822 D17 2.45947 0.00000 -0.01701 -0.00268 -0.01968 2.43979 D18 -0.71438 -0.00001 -0.01870 -0.00233 -0.02103 -0.73541 D19 -0.94468 -0.00011 -0.00192 0.00090 -0.00102 -0.94570 D20 0.29660 -0.00007 -0.01769 -0.00304 -0.02073 0.27587 D21 -2.87725 -0.00008 -0.01939 -0.00269 -0.02209 -2.89934 D22 -2.98681 -0.00002 -0.00221 0.00139 -0.00081 -2.98762 D23 -1.74553 0.00002 -0.01799 -0.00254 -0.02052 -1.76605 D24 1.36380 0.00001 -0.01968 -0.00219 -0.02188 1.34193 D25 -3.12739 -0.00003 0.00029 0.00000 0.00028 -3.12712 D26 0.03464 -0.00004 0.00022 0.00057 0.00077 0.03541 D27 0.00376 -0.00005 0.00014 -0.00142 -0.00130 0.00247 D28 -3.11739 -0.00007 0.00007 -0.00086 -0.00080 -3.11819 D29 0.46237 0.00004 -0.00188 0.00140 -0.00051 0.46186 D30 -2.65967 0.00003 -0.00194 0.00193 -0.00004 -2.65971 D31 -1.14625 0.00002 0.00213 -0.00291 -0.00073 -1.14698 D32 2.88487 0.00015 -0.00246 -0.00431 -0.00677 2.87810 D33 0.77930 -0.00005 -0.00028 -0.00401 -0.00439 0.77491 D34 3.11070 -0.00005 -0.00047 0.00025 -0.00027 3.11043 D35 -0.03034 -0.00004 -0.00085 0.00022 -0.00068 -0.03102 D36 -2.03929 -0.00009 -0.00973 -0.00423 -0.01388 -2.05317 D37 1.10286 -0.00008 -0.01011 -0.00426 -0.01429 1.08857 D38 0.00260 -0.00003 0.00132 -0.00013 0.00115 0.00375 D39 -3.13843 -0.00003 0.00094 -0.00016 0.00074 -3.13769 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.048346 0.001800 NO RMS Displacement 0.009117 0.001200 NO Predicted change in Energy=-6.479061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804104 -0.291036 0.332620 2 6 0 1.363643 -1.526136 -0.403838 3 1 0 1.363907 0.584764 0.013400 4 1 0 0.994676 -0.399070 1.398487 5 1 0 1.139169 -1.461625 -1.462437 6 1 0 2.446378 -1.502677 -0.302719 7 6 0 -0.667229 -0.002942 0.130547 8 6 0 -1.523056 -0.707922 -0.577957 9 1 0 -1.012137 0.888532 0.627200 10 1 0 -2.549373 -0.405460 -0.666648 11 1 0 -1.249165 -1.613441 -1.077807 12 6 0 0.864907 -2.836959 0.160380 13 6 0 0.517868 -3.884968 -0.556912 14 1 0 0.831540 -2.893960 1.235241 15 1 0 0.196657 -4.801470 -0.100178 16 1 0 0.540537 -3.870481 -1.631657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543025 0.000000 3 H 1.087339 2.151740 0.000000 4 H 1.088145 2.157496 1.738599 0.000000 5 H 2.169050 1.084058 2.533044 3.055288 0.000000 6 H 2.137473 1.087699 2.372568 2.493890 1.747978 7 C 1.512829 2.594248 2.117696 2.127560 2.815746 8 C 2.533499 3.005465 3.217964 3.215694 2.904792 9 H 2.185609 3.540902 2.472774 2.506012 3.810241 10 H 3.501063 4.078808 4.093504 4.101842 3.918432 11 H 2.820279 2.699745 3.584827 3.555496 2.423866 12 C 2.552467 1.511734 3.461039 2.737344 2.144831 13 C 3.713428 2.510549 4.584707 4.025222 2.660560 14 H 2.755121 2.200149 3.725295 2.505541 3.069802 15 H 4.571687 3.490255 5.512430 4.718469 3.728088 16 H 4.091489 2.771462 4.820099 4.630195 2.487887 6 7 8 9 10 6 H 0.000000 7 C 3.483025 0.000000 8 C 4.057560 1.315832 0.000000 9 H 4.306268 1.077196 2.064487 0.000000 10 H 5.127753 2.083269 1.073628 2.389886 0.000000 11 H 3.777574 2.095824 1.069968 3.036955 1.821760 12 C 2.120335 3.221798 3.283338 4.197678 4.272408 13 C 3.075561 4.116695 3.776167 5.150664 4.639718 14 H 2.628438 3.438697 3.689251 4.251600 4.608730 15 H 3.998037 4.881126 4.465738 5.862284 5.214064 16 H 3.317349 4.418361 3.920520 5.491942 4.741851 11 12 13 14 15 11 H 0.000000 12 C 2.738504 0.000000 13 C 2.924649 1.316536 0.000000 14 H 3.364410 1.076888 2.071787 0.000000 15 H 3.634513 2.091351 1.073200 2.413506 0.000000 16 H 2.933260 2.093987 1.075082 3.042594 1.824945 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 0.967183 -1.090513 0.099531 2 6 0 -0.449625 -0.940580 -0.493008 3 1 0 1.519680 -1.807599 -0.502831 4 1 0 0.889981 -1.527085 1.093263 5 1 0 -0.398269 -0.460494 -1.463607 6 1 0 -0.844511 -1.941831 -0.650012 7 6 0 1.790733 0.175323 0.189401 8 6 0 1.417788 1.389722 -0.153473 9 1 0 2.787029 0.024606 0.570230 10 1 0 2.089867 2.221797 -0.060540 11 1 0 0.436261 1.609555 -0.518313 12 6 0 -1.402005 -0.193990 0.413036 13 6 0 -2.289593 0.691377 0.011067 14 1 0 -1.343686 -0.451824 1.456974 15 1 0 -2.960645 1.171079 0.697605 16 1 0 -2.382600 0.973755 -1.022090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7110674 2.4100069 1.8720092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0973816906 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689131601 A.U. after 9 cycles Convg = 0.9171D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044553 -0.000047642 -0.000031467 2 6 -0.000103070 0.000160643 0.000085753 3 1 -0.000025341 -0.000003692 -0.000038535 4 1 0.000082207 0.000023181 0.000000201 5 1 0.000101318 -0.000005757 -0.000036134 6 1 0.000005965 -0.000069045 0.000015296 7 6 -0.000093269 0.000207102 0.000099722 8 6 -0.000283548 0.000476840 0.000148913 9 1 0.000010250 -0.000041276 0.000011115 10 1 -0.000050350 -0.000012941 0.000009817 11 1 -0.000031598 -0.000222358 -0.000409840 12 6 0.000317050 -0.000628189 0.000105782 13 6 0.000039516 0.000095994 0.000076113 14 1 -0.000036497 0.000123226 -0.000041016 15 1 0.000081720 -0.000056731 -0.000004488 16 1 -0.000058906 0.000000645 0.000008768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628189 RMS 0.000161006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000593115 RMS 0.000099764 Search for a local minimum. Step number 21 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -9.85D-06 DEPred=-6.48D-06 R= 1.52D+00 SS= 1.41D+00 RLast= 6.36D-02 DXNew= 2.5227D+00 1.9078D-01 Trust test= 1.52D+00 RLast= 6.36D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00132 0.00421 0.00573 0.01415 0.01685 Eigenvalues --- 0.01858 0.02361 0.02485 0.03072 0.03210 Eigenvalues --- 0.03479 0.04434 0.04872 0.05657 0.08066 Eigenvalues --- 0.08665 0.10019 0.10455 0.11979 0.12930 Eigenvalues --- 0.14085 0.16005 0.16024 0.16082 0.16175 Eigenvalues --- 0.19517 0.20512 0.27858 0.29030 0.30310 Eigenvalues --- 0.31376 0.31430 0.31751 0.31823 0.33862 Eigenvalues --- 0.33893 0.33907 0.34123 0.34892 0.46854 Eigenvalues --- 0.59923 0.63110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.17543884D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.20667 -2.19716 -0.92073 0.93390 -0.02269 Iteration 1 RMS(Cart)= 0.00955801 RMS(Int)= 0.00035280 Iteration 2 RMS(Cart)= 0.00007301 RMS(Int)= 0.00034747 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034747 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91590 0.00009 0.00088 -0.00054 0.00030 2.91620 R2 2.05477 0.00000 -0.00018 0.00030 0.00012 2.05489 R3 2.05630 0.00001 0.00002 -0.00017 -0.00015 2.05615 R4 2.85883 0.00017 0.00001 0.00041 0.00037 2.85920 R5 2.04857 0.00001 -0.00014 0.00003 -0.00011 2.04847 R6 2.05545 0.00001 -0.00012 0.00000 -0.00012 2.05533 R7 2.85676 0.00014 0.00097 -0.00022 0.00086 2.85762 R8 2.48656 0.00010 0.00016 -0.00004 0.00010 2.48666 R9 2.03561 -0.00003 0.00006 -0.00007 0.00000 2.03560 R10 2.02886 0.00004 0.00003 -0.00002 0.00001 2.02887 R11 2.02195 0.00059 0.00081 -0.00001 0.00083 2.02277 R12 5.17502 0.00043 0.03244 0.00987 0.04229 5.21732 R13 2.48789 -0.00009 -0.00007 0.00010 0.00002 2.48792 R14 2.03502 -0.00005 -0.00053 0.00033 -0.00020 2.03483 R15 2.02805 0.00002 0.00011 -0.00012 -0.00001 2.02804 R16 2.03161 -0.00001 -0.00025 0.00026 0.00001 2.03162 A1 1.89431 -0.00003 -0.00005 -0.00012 -0.00007 1.89425 A2 1.90131 -0.00009 -0.00004 -0.00050 -0.00058 1.90074 A3 2.02791 0.00016 0.00075 0.00069 0.00131 2.02922 A4 1.85185 0.00002 -0.00015 0.00001 -0.00016 1.85170 A5 1.88401 -0.00007 -0.00076 0.00027 -0.00054 1.88347 A6 1.89661 0.00000 0.00017 -0.00040 -0.00009 1.89651 A7 1.92128 -0.00002 0.00002 0.00032 0.00026 1.92154 A8 1.87479 -0.00001 -0.00029 -0.00006 -0.00032 1.87447 A9 1.97827 0.00015 0.00003 0.00018 0.00028 1.97856 A10 1.87090 0.00000 -0.00025 -0.00016 -0.00039 1.87051 A11 1.92596 -0.00003 0.00043 -0.00040 0.00011 1.92607 A12 1.88852 -0.00009 0.00002 0.00010 0.00000 1.88852 A13 2.21738 -0.00009 0.00107 0.00051 0.00150 2.21888 A14 1.99043 0.00004 -0.00052 -0.00031 -0.00079 1.98964 A15 2.07533 0.00005 -0.00057 -0.00018 -0.00071 2.07461 A16 2.11214 0.00007 -0.00005 0.00008 0.00002 2.11217 A17 2.13942 -0.00011 0.00059 0.00009 0.00069 2.14011 A18 2.03144 0.00004 -0.00054 -0.00016 -0.00070 2.03075 A19 1.94390 0.00009 -0.00760 -0.00318 -0.01071 1.93318 A20 1.26456 -0.00010 -0.00765 -0.00163 -0.00948 1.25508 A21 2.18201 0.00006 -0.00186 0.00105 -0.00015 2.18186 A22 2.01379 -0.00009 0.00174 -0.00165 0.00068 2.01446 A23 1.47648 0.00013 0.00929 -0.00014 0.00850 1.48498 A24 2.03870 -0.00003 -0.00238 0.00183 -0.00064 2.03806 A25 2.08691 0.00003 0.00011 0.00062 -0.00050 2.08641 A26 2.12566 0.00001 0.00054 -0.00044 0.00010 2.12576 A27 2.12748 0.00001 -0.00048 0.00063 0.00015 2.12763 A28 2.03004 -0.00002 -0.00006 -0.00018 -0.00025 2.02979 D1 -1.18248 0.00002 -0.00217 0.00051 -0.00167 -1.18416 D2 0.84901 0.00001 -0.00263 0.00046 -0.00218 0.84683 D3 2.93423 -0.00003 -0.00278 0.00066 -0.00223 2.93200 D4 3.09169 0.00007 -0.00195 0.00083 -0.00115 3.09054 D5 -1.16001 0.00005 -0.00240 0.00078 -0.00166 -1.16166 D6 0.92521 0.00002 -0.00256 0.00097 -0.00170 0.92351 D7 0.94347 0.00002 -0.00269 0.00126 -0.00152 0.94195 D8 2.97496 0.00001 -0.00314 0.00121 -0.00203 2.97293 D9 -1.22301 -0.00003 -0.00330 0.00140 -0.00207 -1.22508 D10 0.02977 -0.00003 -0.00989 -0.00475 -0.01478 0.01499 D11 -3.10031 -0.00003 -0.00728 -0.00668 -0.01403 -3.11435 D12 2.16116 -0.00001 -0.01004 -0.00422 -0.01438 2.14678 D13 -0.96892 -0.00002 -0.00743 -0.00615 -0.01364 -0.98255 D14 -2.12090 -0.00003 -0.01052 -0.00428 -0.01489 -2.13580 D15 1.03220 -0.00003 -0.00791 -0.00620 -0.01415 1.01805 D16 1.21822 -0.00003 0.00458 0.00064 0.00535 1.22357 D17 2.43979 0.00003 0.01050 -0.00158 0.00882 2.44861 D18 -0.73541 0.00004 0.01099 -0.00102 0.00980 -0.72562 D19 -0.94570 -0.00008 0.00419 0.00039 0.00471 -0.94100 D20 0.27587 -0.00003 0.01012 -0.00183 0.00818 0.28405 D21 -2.89934 -0.00002 0.01060 -0.00127 0.00916 -2.89018 D22 -2.98762 -0.00001 0.00424 0.00074 0.00512 -2.98250 D23 -1.76605 0.00004 0.01016 -0.00148 0.00859 -1.75746 D24 1.34193 0.00005 0.01065 -0.00092 0.00957 1.35150 D25 -3.12712 -0.00002 0.00025 0.00065 0.00092 -3.12620 D26 0.03541 -0.00001 0.00047 -0.00051 -0.00010 0.03531 D27 0.00247 -0.00002 -0.00247 0.00266 0.00014 0.00261 D28 -3.11819 -0.00001 -0.00226 0.00150 -0.00088 -3.11907 D29 0.46186 0.00001 0.00520 0.00327 0.00851 0.47037 D30 -2.65971 0.00002 0.00540 0.00216 0.00753 -2.65218 D31 -1.14698 0.00006 -0.00950 -0.00420 -0.01377 -1.16074 D32 2.87810 0.00002 -0.00864 -0.00606 -0.01304 2.86506 D33 0.77491 -0.00008 -0.00822 -0.00703 -0.01689 0.75802 D34 3.11043 -0.00004 0.00050 -0.00025 -0.00010 3.11033 D35 -0.03102 -0.00001 -0.00022 0.00084 0.00027 -0.03075 D36 -2.05317 -0.00009 -0.00307 -0.00296 -0.00534 -2.05851 D37 1.08857 -0.00006 -0.00379 -0.00186 -0.00497 1.08360 D38 0.00375 -0.00004 0.00000 -0.00079 -0.00113 0.00262 D39 -3.13769 -0.00002 -0.00073 0.00030 -0.00077 -3.13846 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.035999 0.001800 NO RMS Displacement 0.009550 0.001200 NO Predicted change in Energy=-1.400790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803001 -0.292482 0.331652 2 6 0 1.360574 -1.528064 -0.405826 3 1 0 1.362171 0.583136 0.010612 4 1 0 0.997005 -0.400422 1.396828 5 1 0 1.132094 -1.465005 -1.463598 6 1 0 2.443624 -1.503200 -0.309201 7 6 0 -0.668890 -0.002781 0.134532 8 6 0 -1.526005 -0.697122 -0.582963 9 1 0 -1.013321 0.881777 0.643724 10 1 0 -2.552156 -0.392615 -0.666482 11 1 0 -1.253701 -1.595750 -1.096857 12 6 0 0.865600 -2.839288 0.161978 13 6 0 0.525626 -3.891494 -0.552570 14 1 0 0.827756 -2.892634 1.236774 15 1 0 0.206995 -4.807773 -0.093599 16 1 0 0.552056 -3.881134 -1.627283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543186 0.000000 3 H 1.087403 2.151880 0.000000 4 H 1.088066 2.157156 1.738484 0.000000 5 H 2.169340 1.084002 2.533991 3.055098 0.000000 6 H 2.137329 1.087635 2.371628 2.493865 1.747627 7 C 1.513026 2.595612 2.117514 2.127608 2.817031 8 C 2.534665 3.009017 3.214491 3.220743 2.903558 9 H 2.185246 3.541788 2.476485 2.500522 3.814576 10 H 3.501910 4.082480 4.090538 4.105344 3.919070 11 H 2.822971 2.704910 3.580058 3.565522 2.417355 12 C 2.553219 1.512187 3.461572 2.736821 2.145267 13 C 3.716406 2.510871 4.586861 4.026156 2.661883 14 H 2.753297 2.200927 3.724251 2.503075 3.069650 15 H 4.574266 3.490662 5.514271 4.719135 3.729182 16 H 4.096196 2.771750 4.823764 4.632341 2.490164 6 7 8 9 10 6 H 0.000000 7 C 3.483662 0.000000 8 C 4.059884 1.315886 0.000000 9 H 4.306582 1.077196 2.064104 0.000000 10 H 5.130191 2.083335 1.073632 2.389293 0.000000 11 H 3.781425 2.096634 1.070406 3.037357 1.821741 12 C 2.120684 3.225087 3.295996 4.196278 4.284111 13 C 3.072766 4.125660 3.796594 5.155928 4.661317 14 H 2.632792 3.436006 3.697554 4.241161 4.614789 15 H 3.996147 4.889496 4.487786 5.865475 5.237818 16 H 3.312090 4.431290 3.942953 5.503926 4.767498 11 12 13 14 15 11 H 0.000000 12 C 2.760886 0.000000 13 C 2.955113 1.316548 0.000000 14 H 3.385292 1.076784 2.071414 0.000000 15 H 3.668413 2.091414 1.073195 2.413088 0.000000 16 H 2.960590 2.094089 1.075088 3.042362 1.824805 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 0.962679 -1.092074 0.097666 2 6 0 -0.452931 -0.934251 -0.496105 3 1 0 1.513229 -1.808709 -0.507125 4 1 0 0.881960 -1.533076 1.089074 5 1 0 -0.398936 -0.448739 -1.463795 6 1 0 -0.850188 -1.933412 -0.659856 7 6 0 1.792399 0.169408 0.195001 8 6 0 1.433101 1.385574 -0.156283 9 1 0 2.782510 0.013192 0.589498 10 1 0 2.110072 2.212922 -0.056830 11 1 0 0.458252 1.612258 -0.535825 12 6 0 -1.405114 -0.190444 0.413186 13 6 0 -2.295898 0.692958 0.013934 14 1 0 -1.343329 -0.447663 1.456970 15 1 0 -2.966535 1.170576 0.702319 16 1 0 -2.392450 0.975627 -1.018824 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7231468 2.3958926 1.8664164 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9507831851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689147570 A.U. after 9 cycles Convg = 0.8248D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020961 -0.000134496 -0.000102770 2 6 -0.000206904 0.000126449 0.000171272 3 1 -0.000027749 -0.000008068 -0.000028059 4 1 0.000042777 0.000034344 0.000029399 5 1 0.000103483 -0.000038622 -0.000073005 6 1 0.000040420 -0.000065739 0.000041419 7 6 -0.000098389 0.000123741 0.000139050 8 6 -0.000029682 0.000187739 0.000054001 9 1 0.000017582 -0.000004574 -0.000010530 10 1 -0.000034956 -0.000016970 0.000025521 11 1 0.000016604 -0.000103048 -0.000230971 12 6 0.000084278 -0.000418127 -0.000071393 13 6 0.000010805 0.000167072 -0.000002378 14 1 0.000057782 0.000174890 0.000025175 15 1 0.000070506 -0.000042780 0.000019497 16 1 -0.000067518 0.000018189 0.000013773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418127 RMS 0.000108014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000265458 RMS 0.000054746 Search for a local minimum. Step number 22 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -1.60D-05 DEPred=-1.40D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 6.88D-02 DXNew= 2.5227D+00 2.0641D-01 Trust test= 1.14D+00 RLast= 6.88D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00105 0.00257 0.00424 0.01370 0.01632 Eigenvalues --- 0.01810 0.02238 0.02502 0.02897 0.03105 Eigenvalues --- 0.03372 0.04291 0.04819 0.05521 0.08020 Eigenvalues --- 0.08668 0.10031 0.10487 0.11746 0.12611 Eigenvalues --- 0.13948 0.15990 0.16028 0.16086 0.16184 Eigenvalues --- 0.19326 0.20647 0.27534 0.29181 0.29974 Eigenvalues --- 0.31381 0.31423 0.31721 0.31832 0.33867 Eigenvalues --- 0.33874 0.33908 0.34084 0.34889 0.42881 Eigenvalues --- 0.60026 0.62712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.27926408D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88101 -0.20986 -0.27251 -0.73514 0.33652 Iteration 1 RMS(Cart)= 0.01437853 RMS(Int)= 0.00015691 Iteration 2 RMS(Cart)= 0.00015890 RMS(Int)= 0.00009602 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009602 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91620 -0.00003 0.00057 -0.00016 0.00035 2.91655 R2 2.05489 -0.00001 0.00009 -0.00002 0.00007 2.05496 R3 2.05615 0.00003 -0.00010 0.00007 -0.00002 2.05612 R4 2.85920 0.00006 0.00038 -0.00008 0.00030 2.85951 R5 2.04847 0.00005 -0.00016 0.00017 0.00001 2.04848 R6 2.05533 0.00004 0.00016 -0.00001 0.00014 2.05548 R7 2.85762 -0.00005 0.00006 -0.00037 -0.00023 2.85739 R8 2.48666 0.00004 0.00017 -0.00012 0.00010 2.48677 R9 2.03560 -0.00001 0.00001 0.00002 0.00002 2.03562 R10 2.02887 0.00003 0.00000 0.00002 0.00002 2.02889 R11 2.02277 0.00027 0.00118 -0.00052 0.00073 2.02350 R12 5.21732 0.00014 0.05292 0.00526 0.05812 5.27544 R13 2.48792 -0.00013 0.00002 -0.00029 -0.00027 2.48765 R14 2.03483 0.00001 -0.00017 0.00009 -0.00008 2.03475 R15 2.02804 0.00002 0.00004 0.00004 0.00008 2.02812 R16 2.03162 -0.00002 -0.00011 0.00000 -0.00011 2.03151 A1 1.89425 -0.00002 -0.00036 0.00008 -0.00019 1.89406 A2 1.90074 -0.00003 -0.00072 0.00047 -0.00024 1.90050 A3 2.02922 0.00010 0.00201 0.00000 0.00183 2.03105 A4 1.85170 0.00001 -0.00023 -0.00012 -0.00037 1.85132 A5 1.88347 -0.00004 -0.00077 -0.00030 -0.00104 1.88243 A6 1.89651 -0.00002 -0.00011 -0.00016 -0.00018 1.89633 A7 1.92154 0.00002 0.00095 0.00061 0.00149 1.92303 A8 1.87447 0.00001 -0.00119 0.00061 -0.00052 1.87395 A9 1.97856 0.00007 0.00046 -0.00036 0.00012 1.97868 A10 1.87051 -0.00001 -0.00031 -0.00031 -0.00061 1.86990 A11 1.92607 -0.00003 0.00057 -0.00009 0.00049 1.92657 A12 1.88852 -0.00008 -0.00061 -0.00047 -0.00111 1.88741 A13 2.21888 -0.00010 0.00183 -0.00071 0.00109 2.21996 A14 1.98964 0.00004 -0.00109 0.00029 -0.00078 1.98885 A15 2.07461 0.00006 -0.00076 0.00040 -0.00034 2.07427 A16 2.11217 0.00001 -0.00009 0.00023 0.00012 2.11229 A17 2.14011 0.00000 0.00074 -0.00035 0.00043 2.14054 A18 2.03075 0.00000 -0.00066 0.00012 -0.00055 2.03019 A19 1.93318 0.00001 -0.01117 -0.00210 -0.01332 1.91986 A20 1.25508 -0.00004 -0.01139 -0.00289 -0.01427 1.24081 A21 2.18186 0.00001 -0.00161 0.00172 -0.00011 2.18175 A22 2.01446 -0.00013 0.00012 -0.00157 -0.00110 2.01336 A23 1.48498 0.00002 -0.01053 -0.00105 -0.01144 1.47354 A24 2.03806 0.00000 0.02447 0.00477 0.02907 2.06713 A25 2.08641 0.00011 0.00149 -0.00013 0.00123 2.08765 A26 2.12576 -0.00001 0.00032 -0.00009 0.00023 2.12599 A27 2.12763 0.00001 -0.00009 -0.00004 -0.00013 2.12750 A28 2.02979 0.00000 -0.00023 0.00013 -0.00010 2.02969 D1 -1.18416 0.00002 -0.00420 0.00077 -0.00344 -1.18760 D2 0.84683 0.00002 -0.00473 0.00107 -0.00367 0.84315 D3 2.93200 -0.00002 -0.00602 0.00068 -0.00533 2.92667 D4 3.09054 0.00004 -0.00336 0.00062 -0.00277 3.08776 D5 -1.16166 0.00004 -0.00388 0.00092 -0.00300 -1.16467 D6 0.92351 0.00000 -0.00517 0.00053 -0.00466 0.91885 D7 0.94195 0.00001 -0.00410 0.00044 -0.00368 0.93827 D8 2.97293 0.00002 -0.00462 0.00074 -0.00391 2.96902 D9 -1.22508 -0.00002 -0.00591 0.00035 -0.00557 -1.23065 D10 0.01499 -0.00002 -0.01379 -0.00589 -0.01972 -0.00474 D11 -3.11435 -0.00001 -0.01253 -0.00420 -0.01680 -3.13115 D12 2.14678 -0.00001 -0.01347 -0.00602 -0.01952 2.12726 D13 -0.98255 0.00000 -0.01221 -0.00432 -0.01660 -0.99915 D14 -2.13580 -0.00004 -0.01420 -0.00639 -0.02059 -2.15639 D15 1.01805 -0.00003 -0.01294 -0.00470 -0.01767 1.00039 D16 1.22357 0.00000 0.00602 0.00215 0.00808 1.23165 D17 2.44861 -0.00001 -0.01711 -0.00281 -0.02000 2.42861 D18 -0.72562 0.00000 -0.01684 -0.00234 -0.01928 -0.74490 D19 -0.94100 -0.00006 0.00399 0.00168 0.00564 -0.93535 D20 0.28405 -0.00007 -0.01914 -0.00328 -0.02244 0.26161 D21 -2.89018 -0.00006 -0.01887 -0.00281 -0.02172 -2.91189 D22 -2.98250 0.00001 0.00440 0.00238 0.00675 -2.97575 D23 -1.75746 0.00000 -0.01873 -0.00258 -0.02133 -1.77879 D24 1.35150 0.00001 -0.01846 -0.00211 -0.02061 1.33089 D25 -3.12620 -0.00002 0.00056 0.00076 0.00119 -3.12501 D26 0.03531 -0.00001 0.00052 0.00093 0.00135 0.03666 D27 0.00261 -0.00004 -0.00076 -0.00101 -0.00186 0.00075 D28 -3.11907 -0.00002 -0.00079 -0.00084 -0.00171 -3.12078 D29 0.47037 -0.00001 0.00623 0.00342 0.00940 0.47977 D30 -2.65218 0.00001 0.00619 0.00358 0.00955 -2.64263 D31 -1.16074 0.00004 -0.01253 -0.00597 -0.01828 -1.17902 D32 2.86506 0.00002 -0.02012 -0.00950 -0.02966 2.83540 D33 0.75802 -0.00012 -0.02052 -0.00974 -0.03067 0.72735 D34 3.11033 -0.00003 -0.00093 0.00084 -0.00014 3.11020 D35 -0.03075 -0.00003 -0.00069 0.00081 0.00007 -0.03068 D36 -2.05851 -0.00007 -0.02378 -0.00454 -0.02823 -2.08674 D37 1.08360 -0.00006 -0.02355 -0.00457 -0.02802 1.05557 D38 0.00262 -0.00004 -0.00118 0.00037 -0.00084 0.00177 D39 -3.13846 -0.00003 -0.00094 0.00035 -0.00064 -3.13910 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.065267 0.001800 NO RMS Displacement 0.014400 0.001200 NO Predicted change in Energy=-1.070379D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800350 -0.295239 0.332387 2 6 0 1.361913 -1.529098 -0.405335 3 1 0 1.356795 0.582120 0.011240 4 1 0 0.995510 -0.402550 1.397402 5 1 0 1.130880 -1.469797 -1.462775 6 1 0 2.445149 -1.498233 -0.311714 7 6 0 -0.672365 -0.007849 0.136801 8 6 0 -1.525605 -0.690589 -0.596376 9 1 0 -1.020573 0.866778 0.660396 10 1 0 -2.552380 -0.387383 -0.677030 11 1 0 -1.249770 -1.578872 -1.126904 12 6 0 0.877142 -2.842086 0.166849 13 6 0 0.519985 -3.890145 -0.545144 14 1 0 0.862294 -2.899114 1.241978 15 1 0 0.209856 -4.808295 -0.083998 16 1 0 0.523247 -3.874501 -1.620054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543371 0.000000 3 H 1.087440 2.151930 0.000000 4 H 1.088054 2.157133 1.738260 0.000000 5 H 2.170586 1.084008 2.536557 3.055806 0.000000 6 H 2.137154 1.087712 2.369954 2.494604 1.747299 7 C 1.513187 2.597382 2.116912 2.127606 2.819153 8 C 2.535540 3.012865 3.208927 3.227094 2.900814 9 H 2.184865 3.542915 2.480789 2.493785 3.820495 10 H 3.502600 4.086444 4.085988 4.109869 3.918599 11 H 2.824931 2.709987 3.572036 3.577309 2.406699 12 C 2.553376 1.512064 3.461137 2.734887 2.145516 13 C 3.711066 2.510564 4.583772 4.020314 2.659572 14 H 2.758870 2.200047 3.725351 2.504943 3.070957 15 H 4.570529 3.490506 5.511907 4.714063 3.727584 16 H 4.086555 2.771249 4.818443 4.624124 2.485268 6 7 8 9 10 6 H 0.000000 7 C 3.484437 0.000000 8 C 4.062045 1.315941 0.000000 9 H 4.306914 1.077206 2.063958 0.000000 10 H 5.132518 2.083465 1.073642 2.389154 0.000000 11 H 3.784636 2.097250 1.070790 3.037791 1.821764 12 C 2.119814 3.230290 3.314309 4.195305 4.301083 13 C 3.079284 4.118126 3.797923 5.143438 4.661132 14 H 2.623330 3.454852 3.736200 4.250338 4.653105 15 H 4.000613 4.885831 4.497761 5.854446 5.246532 16 H 3.324472 4.412145 3.922118 5.483025 4.744341 11 12 13 14 15 11 H 0.000000 12 C 2.791642 0.000000 13 C 2.968579 1.316405 0.000000 14 H 3.437362 1.076743 2.071985 0.000000 15 H 3.694230 2.091452 1.073236 2.414303 0.000000 16 H 2.942227 2.093835 1.075029 3.042624 1.824734 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 0.956616 -1.093714 0.094925 2 6 0 -0.456540 -0.929861 -0.503520 3 1 0 1.508508 -1.806960 -0.512711 4 1 0 0.871092 -1.542054 1.082618 5 1 0 -0.399901 -0.434740 -1.466183 6 1 0 -0.852519 -1.927608 -0.679075 7 6 0 1.789898 0.164551 0.205120 8 6 0 1.444697 1.381587 -0.157315 9 1 0 2.771789 0.004067 0.618048 10 1 0 2.124283 2.205458 -0.047287 11 1 0 0.478620 1.613101 -0.556925 12 6 0 -1.413495 -0.197550 0.409878 13 6 0 -2.288346 0.705326 0.019531 14 1 0 -1.368478 -0.481014 1.447662 15 1 0 -2.963867 1.173865 0.709443 16 1 0 -2.366510 1.013857 -1.007303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7068891 2.3944874 1.8658229 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8754084681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689158352 A.U. after 10 cycles Convg = 0.6189D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001772 -0.000083848 -0.000066342 2 6 -0.000054369 0.000057935 0.000173394 3 1 0.000015656 0.000015035 -0.000024700 4 1 0.000008810 -0.000003687 -0.000008096 5 1 0.000023814 0.000012849 -0.000019433 6 1 0.000018658 0.000004724 0.000000823 7 6 -0.000086054 0.000033029 -0.000025485 8 6 0.000173930 -0.000065201 0.000103923 9 1 -0.000005969 -0.000030288 0.000015207 10 1 -0.000002359 0.000000589 -0.000009431 11 1 0.000003306 0.000040874 -0.000044783 12 6 -0.000114258 -0.000032162 -0.000219456 13 6 -0.000010632 -0.000003123 0.000082314 14 1 0.000021584 0.000054135 0.000045400 15 1 0.000038854 -0.000001902 0.000009692 16 1 -0.000029200 0.000001040 -0.000013027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219456 RMS 0.000062447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105012 RMS 0.000031906 Search for a local minimum. Step number 23 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -1.08D-05 DEPred=-1.07D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.5227D+00 3.5066D-01 Trust test= 1.01D+00 RLast= 1.17D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00104 0.00229 0.00408 0.01390 0.01610 Eigenvalues --- 0.01816 0.02215 0.02496 0.02768 0.03098 Eigenvalues --- 0.03352 0.04233 0.04818 0.05507 0.08111 Eigenvalues --- 0.08653 0.10052 0.10302 0.11817 0.12603 Eigenvalues --- 0.14001 0.15993 0.16033 0.16086 0.16184 Eigenvalues --- 0.19318 0.20544 0.27580 0.29106 0.29778 Eigenvalues --- 0.31384 0.31435 0.31710 0.31829 0.33864 Eigenvalues --- 0.33875 0.33912 0.34076 0.34890 0.43269 Eigenvalues --- 0.60150 0.62586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.35416760D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35633 -0.51087 -0.22162 0.40251 -0.02634 Iteration 1 RMS(Cart)= 0.00343651 RMS(Int)= 0.00001137 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91655 -0.00011 -0.00025 0.00004 -0.00020 2.91635 R2 2.05496 0.00003 0.00004 0.00006 0.00010 2.05507 R3 2.05612 -0.00001 0.00001 -0.00006 -0.00005 2.05607 R4 2.85951 -0.00002 0.00006 0.00007 0.00013 2.85964 R5 2.04848 0.00001 0.00006 -0.00004 0.00002 2.04849 R6 2.05548 0.00002 0.00007 -0.00002 0.00005 2.05553 R7 2.85739 -0.00002 -0.00008 0.00000 -0.00009 2.85730 R8 2.48677 -0.00009 0.00000 -0.00011 -0.00011 2.48665 R9 2.03562 -0.00002 -0.00002 -0.00003 -0.00005 2.03557 R10 2.02889 0.00000 -0.00001 0.00002 0.00001 2.02890 R11 2.02350 -0.00004 0.00013 -0.00022 -0.00009 2.02341 R12 5.27544 -0.00007 0.00818 0.00036 0.00854 5.28398 R13 2.48765 -0.00004 -0.00011 0.00003 -0.00008 2.48756 R14 2.03475 0.00004 0.00004 0.00006 0.00010 2.03485 R15 2.02812 -0.00001 0.00002 -0.00004 -0.00002 2.02810 R16 2.03151 0.00001 0.00000 0.00002 0.00003 2.03154 A1 1.89406 -0.00001 0.00013 -0.00008 0.00005 1.89411 A2 1.90050 -0.00001 -0.00001 -0.00018 -0.00019 1.90031 A3 2.03105 0.00001 0.00002 0.00014 0.00017 2.03122 A4 1.85132 0.00001 -0.00003 0.00000 -0.00003 1.85129 A5 1.88243 0.00001 -0.00011 0.00019 0.00008 1.88251 A6 1.89633 0.00000 -0.00001 -0.00008 -0.00009 1.89624 A7 1.92303 0.00000 0.00037 -0.00007 0.00031 1.92334 A8 1.87395 -0.00001 0.00008 -0.00012 -0.00005 1.87390 A9 1.97868 0.00000 -0.00024 -0.00008 -0.00033 1.97836 A10 1.86990 -0.00001 -0.00018 -0.00011 -0.00029 1.86961 A11 1.92657 0.00000 0.00019 0.00010 0.00029 1.92685 A12 1.88741 0.00001 -0.00024 0.00028 0.00005 1.88746 A13 2.21996 -0.00004 -0.00021 -0.00009 -0.00030 2.21967 A14 1.98885 0.00002 0.00006 0.00010 0.00016 1.98901 A15 2.07427 0.00001 0.00014 0.00000 0.00014 2.07441 A16 2.11229 -0.00004 0.00009 0.00009 0.00019 2.11248 A17 2.14054 0.00009 -0.00007 -0.00009 -0.00017 2.14036 A18 2.03019 -0.00005 -0.00002 0.00001 -0.00001 2.03019 A19 1.91986 -0.00007 -0.00215 -0.00114 -0.00330 1.91656 A20 1.24081 0.00001 -0.00279 -0.00017 -0.00297 1.23784 A21 2.18175 0.00010 0.00037 0.00047 0.00083 2.18258 A22 2.01336 -0.00008 -0.00066 -0.00026 -0.00093 2.01243 A23 1.47354 0.00004 -0.00178 0.00033 -0.00142 1.47212 A24 2.06713 0.00000 0.00492 0.00081 0.00573 2.07286 A25 2.08765 -0.00003 0.00031 -0.00023 0.00009 2.08774 A26 2.12599 -0.00002 0.00000 -0.00013 -0.00013 2.12587 A27 2.12750 0.00002 0.00000 0.00012 0.00012 2.12763 A28 2.02969 0.00000 -0.00001 0.00001 0.00000 2.02969 D1 -1.18760 0.00001 -0.00094 0.00183 0.00089 -1.18671 D2 0.84315 0.00000 -0.00091 0.00159 0.00068 0.84383 D3 2.92667 0.00000 -0.00130 0.00181 0.00051 2.92718 D4 3.08776 0.00001 -0.00097 0.00197 0.00100 3.08876 D5 -1.16467 0.00000 -0.00094 0.00173 0.00079 -1.16388 D6 0.91885 0.00001 -0.00133 0.00195 0.00062 0.91947 D7 0.93827 0.00002 -0.00097 0.00212 0.00115 0.93942 D8 2.96902 0.00001 -0.00094 0.00188 0.00094 2.96997 D9 -1.23065 0.00002 -0.00133 0.00210 0.00078 -1.22987 D10 -0.00474 -0.00001 -0.00355 -0.00275 -0.00629 -0.01103 D11 -3.13115 -0.00002 -0.00320 -0.00329 -0.00648 -3.13763 D12 2.12726 0.00000 -0.00345 -0.00260 -0.00605 2.12121 D13 -0.99915 -0.00002 -0.00310 -0.00315 -0.00624 -1.00539 D14 -2.15639 0.00001 -0.00355 -0.00254 -0.00609 -2.16248 D15 1.00039 0.00000 -0.00320 -0.00308 -0.00628 0.99411 D16 1.23165 0.00001 0.00202 -0.00004 0.00198 1.23363 D17 2.42861 0.00000 -0.00313 -0.00002 -0.00315 2.42546 D18 -0.74490 -0.00001 -0.00258 -0.00093 -0.00350 -0.74840 D19 -0.93535 0.00000 0.00156 0.00003 0.00160 -0.93375 D20 0.26161 0.00000 -0.00359 0.00005 -0.00354 0.25807 D21 -2.91189 -0.00001 -0.00304 -0.00086 -0.00389 -2.91578 D22 -2.97575 0.00001 0.00181 -0.00005 0.00176 -2.97399 D23 -1.77879 0.00000 -0.00334 -0.00004 -0.00338 -1.78217 D24 1.33089 -0.00001 -0.00279 -0.00094 -0.00373 1.32716 D25 -3.12501 0.00000 0.00017 0.00015 0.00032 -3.12469 D26 0.03666 -0.00001 0.00024 -0.00040 -0.00015 0.03650 D27 0.00075 0.00001 -0.00020 0.00072 0.00052 0.00126 D28 -3.12078 0.00001 -0.00013 0.00017 0.00005 -3.12073 D29 0.47977 0.00000 0.00202 0.00241 0.00444 0.48421 D30 -2.64263 0.00000 0.00209 0.00189 0.00398 -2.63865 D31 -1.17902 0.00003 -0.00392 -0.00269 -0.00662 -1.18565 D32 2.83540 -0.00007 -0.00643 -0.00312 -0.00956 2.82584 D33 0.72735 -0.00006 -0.00688 -0.00321 -0.01006 0.71729 D34 3.11020 -0.00002 0.00001 -0.00052 -0.00050 3.10970 D35 -0.03068 -0.00002 0.00019 -0.00056 -0.00036 -0.03104 D36 -2.08674 -0.00003 -0.00529 -0.00068 -0.00599 -2.09273 D37 1.05557 -0.00002 -0.00512 -0.00072 -0.00586 1.04972 D38 0.00177 -0.00001 -0.00054 0.00042 -0.00012 0.00166 D39 -3.13910 -0.00001 -0.00037 0.00038 0.00002 -3.13908 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.014902 0.001800 NO RMS Displacement 0.003439 0.001200 NO Predicted change in Energy=-6.544237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800198 -0.295501 0.332177 2 6 0 1.362308 -1.528973 -0.405555 3 1 0 1.355591 0.582351 0.010373 4 1 0 0.996439 -0.402445 1.397001 5 1 0 1.131359 -1.470046 -1.463043 6 1 0 2.445568 -1.497415 -0.312128 7 6 0 -0.673053 -0.009515 0.138033 8 6 0 -1.524692 -0.689696 -0.599264 9 1 0 -1.023031 0.861317 0.666691 10 1 0 -2.552011 -0.388032 -0.678864 11 1 0 -1.246764 -1.574261 -1.134790 12 6 0 0.878370 -2.841945 0.167250 13 6 0 0.518060 -3.889796 -0.543378 14 1 0 0.867463 -2.898845 1.242485 15 1 0 0.209256 -4.807739 -0.080958 16 1 0 0.517368 -3.874311 -1.618309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543266 0.000000 3 H 1.087495 2.151914 0.000000 4 H 1.088025 2.156881 1.738261 0.000000 5 H 2.170723 1.084016 2.536448 3.055786 0.000000 6 H 2.137047 1.087739 2.370123 2.494004 1.747140 7 C 1.513257 2.597487 2.117074 2.127580 2.820017 8 C 2.535367 3.012753 3.207147 3.228574 2.899942 9 H 2.185015 3.543027 2.483227 2.491727 3.822619 10 H 3.502580 4.086360 4.084855 4.111072 3.918278 11 H 2.824406 2.709445 3.568561 3.579815 2.402932 12 C 2.552976 1.512017 3.460947 2.734482 2.145685 13 C 3.710142 2.511023 4.583471 4.019395 2.660284 14 H 2.758729 2.199421 3.724929 2.504501 3.070991 15 H 4.569484 3.490730 5.511397 4.712816 3.728354 16 H 4.085617 2.772238 4.818409 4.623360 2.486279 6 7 8 9 10 6 H 0.000000 7 C 3.484578 0.000000 8 C 4.061751 1.315881 0.000000 9 H 4.307305 1.077178 2.063964 0.000000 10 H 5.132350 2.083525 1.073649 2.389387 0.000000 11 H 3.783648 2.097058 1.070741 3.037669 1.821724 12 C 2.119828 3.229617 3.315785 4.192722 4.301757 13 C 3.080949 4.115781 3.796920 5.139291 4.658975 14 H 2.621305 3.455608 3.740960 4.247861 4.657098 15 H 4.001596 4.883582 4.498165 5.849419 5.245559 16 H 3.327717 4.408910 3.917937 5.479072 4.738965 11 12 13 14 15 11 H 0.000000 12 C 2.796163 0.000000 13 C 2.970871 1.316362 0.000000 14 H 3.446144 1.076794 2.072046 0.000000 15 H 3.699450 2.091331 1.073224 2.414252 0.000000 16 H 2.938738 2.093878 1.075042 3.042736 1.824737 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 0.956020 -1.093880 0.094279 2 6 0 -0.456649 -0.929613 -0.504932 3 1 0 1.508777 -1.805826 -0.514192 4 1 0 0.869738 -1.544110 1.081015 5 1 0 -0.399738 -0.433574 -1.467116 6 1 0 -0.852284 -1.927275 -0.681904 7 6 0 1.788743 0.164545 0.207789 8 6 0 1.445499 1.380910 -0.158521 9 1 0 2.768040 0.004777 0.627031 10 1 0 2.124217 2.205166 -0.045985 11 1 0 0.481839 1.611411 -0.564374 12 6 0 -1.414063 -0.198714 0.409038 13 6 0 -2.286842 0.707132 0.021084 14 1 0 -1.371106 -0.486691 1.445720 15 1 0 -2.962771 1.173664 0.711937 16 1 0 -2.362957 1.020176 -1.004551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7026209 2.3955306 1.8665820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8806826383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159487 A.U. after 9 cycles Convg = 0.3342D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017404 0.000008040 -0.000027316 2 6 -0.000047072 0.000006797 0.000047021 3 1 -0.000003601 0.000003026 -0.000012503 4 1 0.000004431 -0.000002789 0.000002047 5 1 -0.000000451 0.000008357 -0.000015122 6 1 0.000001675 -0.000007916 0.000010645 7 6 -0.000013066 -0.000009883 0.000025216 8 6 0.000132298 -0.000041146 0.000062963 9 1 0.000004558 0.000002324 -0.000006470 10 1 0.000004595 -0.000008164 0.000003364 11 1 -0.000012365 -0.000005586 -0.000060505 12 6 -0.000047090 0.000032342 -0.000089129 13 6 0.000006717 0.000013896 0.000035442 14 1 -0.000009941 -0.000000442 0.000019671 15 1 0.000013292 -0.000003222 0.000006266 16 1 -0.000016578 0.000004367 -0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132298 RMS 0.000031643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077835 RMS 0.000020456 Search for a local minimum. Step number 24 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 DE= -1.14D-06 DEPred=-6.54D-07 R= 1.73D+00 SS= 1.41D+00 RLast= 2.82D-02 DXNew= 2.5227D+00 8.4722D-02 Trust test= 1.73D+00 RLast= 2.82D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00090 0.00194 0.00379 0.01216 0.01610 Eigenvalues --- 0.01829 0.02230 0.02487 0.02806 0.03103 Eigenvalues --- 0.03371 0.04225 0.04826 0.05500 0.07841 Eigenvalues --- 0.08711 0.10059 0.10686 0.11804 0.12365 Eigenvalues --- 0.14192 0.15902 0.16003 0.16035 0.16187 Eigenvalues --- 0.18382 0.20155 0.27689 0.29344 0.29739 Eigenvalues --- 0.31379 0.31425 0.31719 0.31854 0.33858 Eigenvalues --- 0.33875 0.33929 0.34079 0.34870 0.43075 Eigenvalues --- 0.59615 0.62641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.16807974D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.62847 -0.58563 -0.10745 -0.05496 0.11957 Iteration 1 RMS(Cart)= 0.00245259 RMS(Int)= 0.00000780 Iteration 2 RMS(Cart)= 0.00000773 RMS(Int)= 0.00000526 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000526 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91635 -0.00003 -0.00024 0.00006 -0.00018 2.91617 R2 2.05507 0.00000 0.00007 -0.00003 0.00004 2.05510 R3 2.05607 0.00000 -0.00003 0.00002 -0.00001 2.05606 R4 2.85964 -0.00006 0.00008 -0.00021 -0.00014 2.85951 R5 2.04849 0.00002 0.00003 0.00003 0.00006 2.04856 R6 2.05553 0.00000 0.00004 -0.00003 0.00001 2.05554 R7 2.85730 -0.00002 -0.00005 -0.00010 -0.00016 2.85714 R8 2.48665 -0.00004 -0.00008 0.00000 -0.00008 2.48657 R9 2.03557 0.00000 -0.00004 0.00001 -0.00003 2.03554 R10 2.02890 -0.00001 0.00000 -0.00002 -0.00002 2.02888 R11 2.02341 -0.00002 -0.00008 0.00006 -0.00003 2.02338 R12 5.28398 -0.00006 0.00308 0.00017 0.00325 5.28723 R13 2.48756 -0.00003 -0.00007 -0.00004 -0.00010 2.48746 R14 2.03485 0.00002 0.00008 0.00001 0.00009 2.03494 R15 2.02810 0.00000 -0.00001 0.00001 -0.00001 2.02809 R16 2.03154 0.00000 0.00003 -0.00001 0.00001 2.03155 A1 1.89411 0.00001 0.00009 0.00012 0.00021 1.89432 A2 1.90031 0.00000 -0.00009 0.00003 -0.00006 1.90025 A3 2.03122 -0.00002 -0.00005 -0.00024 -0.00029 2.03093 A4 1.85129 0.00000 0.00000 0.00008 0.00008 1.85138 A5 1.88251 0.00001 0.00010 0.00000 0.00010 1.88261 A6 1.89624 0.00000 -0.00004 0.00004 -0.00001 1.89623 A7 1.92334 0.00001 0.00019 0.00004 0.00023 1.92357 A8 1.87390 -0.00001 0.00006 0.00000 0.00006 1.87396 A9 1.97836 0.00000 -0.00030 -0.00005 -0.00035 1.97800 A10 1.86961 0.00000 -0.00019 0.00009 -0.00011 1.86950 A11 1.92685 0.00000 0.00020 0.00002 0.00022 1.92707 A12 1.88746 0.00000 0.00004 -0.00010 -0.00005 1.88741 A13 2.21967 -0.00002 -0.00036 -0.00006 -0.00042 2.21925 A14 1.98901 0.00001 0.00020 0.00000 0.00020 1.98922 A15 2.07441 0.00001 0.00017 0.00004 0.00021 2.07462 A16 2.11248 -0.00004 0.00014 -0.00014 0.00001 2.11249 A17 2.14036 0.00008 -0.00017 0.00031 0.00013 2.14049 A18 2.03019 -0.00004 0.00004 -0.00017 -0.00013 2.03005 A19 1.91656 -0.00007 -0.00166 -0.00121 -0.00288 1.91368 A20 1.23784 0.00000 -0.00159 -0.00021 -0.00181 1.23603 A21 2.18258 0.00003 0.00067 -0.00007 0.00062 2.18319 A22 2.01243 -0.00001 -0.00071 0.00021 -0.00051 2.01191 A23 1.47212 0.00000 -0.00030 0.00026 -0.00005 1.47207 A24 2.07286 0.00001 0.00254 -0.00007 0.00247 2.07534 A25 2.08774 -0.00002 0.00004 -0.00014 -0.00011 2.08763 A26 2.12587 -0.00001 -0.00010 -0.00004 -0.00013 2.12573 A27 2.12763 0.00001 0.00009 0.00002 0.00010 2.12773 A28 2.02969 0.00000 0.00001 0.00002 0.00003 2.02972 D1 -1.18671 0.00001 0.00057 0.00132 0.00189 -1.18481 D2 0.84383 0.00001 0.00047 0.00145 0.00192 0.84576 D3 2.92718 0.00000 0.00039 0.00130 0.00169 2.92887 D4 3.08876 0.00000 0.00057 0.00115 0.00171 3.09048 D5 -1.16388 0.00000 0.00047 0.00127 0.00174 -1.16213 D6 0.91947 0.00000 0.00038 0.00113 0.00151 0.92098 D7 0.93942 0.00001 0.00074 0.00125 0.00199 0.94141 D8 2.96997 0.00002 0.00064 0.00138 0.00202 2.97199 D9 -1.22987 0.00001 0.00055 0.00123 0.00179 -1.22808 D10 -0.01103 -0.00001 -0.00351 -0.00216 -0.00567 -0.01670 D11 -3.13763 -0.00001 -0.00374 -0.00139 -0.00512 3.14043 D12 2.12121 -0.00001 -0.00335 -0.00216 -0.00551 2.11570 D13 -1.00539 0.00000 -0.00357 -0.00140 -0.00497 -1.01036 D14 -2.16248 0.00000 -0.00332 -0.00205 -0.00537 -2.16784 D15 0.99411 0.00000 -0.00354 -0.00128 -0.00482 0.98929 D16 1.23363 0.00003 0.00124 0.00044 0.00169 1.23532 D17 2.42546 0.00001 -0.00106 0.00066 -0.00040 2.42506 D18 -0.74840 0.00001 -0.00115 0.00063 -0.00051 -0.74891 D19 -0.93375 0.00002 0.00106 0.00041 0.00147 -0.93228 D20 0.25807 0.00000 -0.00124 0.00063 -0.00061 0.25746 D21 -2.91578 0.00000 -0.00133 0.00060 -0.00072 -2.91651 D22 -2.97399 0.00001 0.00116 0.00035 0.00151 -2.97248 D23 -1.78217 0.00000 -0.00114 0.00056 -0.00058 -1.78274 D24 1.32716 0.00000 -0.00123 0.00054 -0.00069 1.32647 D25 -3.12469 0.00000 0.00016 -0.00004 0.00013 -3.12456 D26 0.03650 -0.00001 -0.00012 0.00008 -0.00004 0.03647 D27 0.00126 -0.00001 0.00039 -0.00084 -0.00044 0.00082 D28 -3.12073 -0.00002 0.00011 -0.00072 -0.00061 -3.12134 D29 0.48421 0.00001 0.00270 0.00140 0.00411 0.48832 D30 -2.63865 0.00000 0.00243 0.00151 0.00395 -2.63470 D31 -1.18565 0.00001 -0.00397 -0.00173 -0.00571 -1.19136 D32 2.82584 -0.00003 -0.00563 -0.00160 -0.00720 2.81864 D33 0.71729 -0.00001 -0.00602 -0.00157 -0.00758 0.70971 D34 3.10970 0.00000 -0.00028 0.00011 -0.00017 3.10953 D35 -0.03104 -0.00001 -0.00016 -0.00015 -0.00031 -0.03135 D36 -2.09273 -0.00001 -0.00297 0.00009 -0.00289 -2.09561 D37 1.04972 -0.00002 -0.00285 -0.00017 -0.00303 1.04669 D38 0.00166 -0.00001 -0.00017 0.00013 -0.00004 0.00162 D39 -3.13908 -0.00001 -0.00005 -0.00013 -0.00018 -3.13926 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011125 0.001800 NO RMS Displacement 0.002455 0.001200 NO Predicted change in Energy=-4.058286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800443 -0.295358 0.331863 2 6 0 1.362371 -1.528788 -0.405884 3 1 0 1.354595 0.582859 0.008849 4 1 0 0.998176 -0.401647 1.396470 5 1 0 1.131610 -1.469962 -1.463453 6 1 0 2.445637 -1.497477 -0.312391 7 6 0 -0.673292 -0.011029 0.139532 8 6 0 -1.523530 -0.689465 -0.600904 9 1 0 -1.024711 0.856899 0.671961 10 1 0 -2.551443 -0.389502 -0.679129 11 1 0 -1.243921 -1.570898 -1.140677 12 6 0 0.878152 -2.841393 0.167299 13 6 0 0.516925 -3.889556 -0.542302 14 1 0 0.868001 -2.897657 1.242621 15 1 0 0.208184 -4.807012 -0.078886 16 1 0 0.515231 -3.874865 -1.617248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543173 0.000000 3 H 1.087515 2.152004 0.000000 4 H 1.088019 2.156749 1.738327 0.000000 5 H 2.170835 1.084050 2.536035 3.055857 0.000000 6 H 2.137010 1.087743 2.370942 2.493229 1.747102 7 C 1.513186 2.597114 2.117099 2.127506 2.820589 8 C 2.535000 3.011797 3.205341 3.229759 2.898781 9 H 2.185075 3.542798 2.485139 2.490165 3.824134 10 H 3.502300 4.085410 4.083618 4.111940 3.917580 11 H 2.823969 2.708220 3.565441 3.582074 2.399483 12 C 2.552531 1.511932 3.460868 2.734525 2.145790 13 C 3.709825 2.511297 4.583443 4.019446 2.660975 14 H 2.757898 2.199039 3.724642 2.504132 3.070935 15 H 4.568863 3.490821 5.511141 4.712537 3.729027 16 H 4.085738 2.772928 4.818717 4.623741 2.487395 6 7 8 9 10 6 H 0.000000 7 C 3.484463 0.000000 8 C 4.060838 1.315837 0.000000 9 H 4.307592 1.077160 2.064037 0.000000 10 H 5.131560 2.083482 1.073639 2.389534 0.000000 11 H 3.782100 2.097080 1.070728 3.037747 1.821630 12 C 2.119722 3.227803 3.314967 4.189623 4.300038 13 C 3.081368 4.113938 3.795717 5.136137 4.656605 14 H 2.620592 3.453261 3.740871 4.243195 4.655809 15 H 4.001718 4.881205 4.497280 5.844972 5.243112 16 H 3.328828 4.407732 3.916155 5.477362 4.736276 11 12 13 14 15 11 H 0.000000 12 C 2.797883 0.000000 13 C 2.972340 1.316306 0.000000 14 H 3.449726 1.076841 2.071972 0.000000 15 H 3.702491 2.091201 1.073220 2.413997 0.000000 16 H 2.937686 2.093892 1.075048 3.042735 1.824755 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 0.956243 -1.093891 0.093725 2 6 0 -0.456262 -0.929615 -0.505631 3 1 0 1.509961 -1.804250 -0.515762 4 1 0 0.869894 -1.545869 1.079648 5 1 0 -0.399486 -0.433436 -1.467788 6 1 0 -0.851889 -1.927251 -0.682794 7 6 0 1.787526 0.165164 0.209823 8 6 0 1.444857 1.380610 -0.159900 9 1 0 2.765035 0.006696 0.633662 10 1 0 2.122190 2.205708 -0.045287 11 1 0 0.483042 1.609657 -0.570885 12 6 0 -1.413479 -0.199129 0.408734 13 6 0 -2.286218 0.707253 0.022132 14 1 0 -1.370328 -0.488273 1.445132 15 1 0 -2.961841 1.172954 0.713839 16 1 0 -2.362576 1.021707 -1.003059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7005566 2.3969238 1.8677003 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9012236646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160023 A.U. after 9 cycles Convg = 0.2207D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010581 0.000037139 -0.000000970 2 6 -0.000007793 -0.000009022 -0.000031158 3 1 0.000006258 -0.000004183 -0.000003180 4 1 0.000007173 -0.000004902 -0.000005601 5 1 -0.000003350 0.000004606 0.000008508 6 1 0.000002160 -0.000000095 0.000004069 7 6 0.000020390 0.000001500 0.000001446 8 6 0.000046118 -0.000023876 0.000048325 9 1 -0.000008961 -0.000002346 0.000000829 10 1 -0.000002547 -0.000000489 -0.000007601 11 1 -0.000013624 -0.000021950 -0.000038891 12 6 -0.000014027 0.000045546 0.000047027 13 6 -0.000004329 0.000004635 -0.000017950 14 1 -0.000016878 -0.000022605 -0.000004538 15 1 0.000005191 -0.000006779 -0.000002162 16 1 -0.000005201 0.000002822 0.000001845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048325 RMS 0.000018521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000038146 RMS 0.000011495 Search for a local minimum. Step number 25 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 DE= -5.36D-07 DEPred=-4.06D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.07D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00087 0.00162 0.00367 0.01061 0.01598 Eigenvalues --- 0.01866 0.02219 0.02484 0.02830 0.03108 Eigenvalues --- 0.03396 0.04221 0.04827 0.05424 0.07486 Eigenvalues --- 0.08701 0.10073 0.10954 0.11179 0.12304 Eigenvalues --- 0.14515 0.15993 0.16008 0.16139 0.16194 Eigenvalues --- 0.19150 0.20076 0.27608 0.29362 0.29950 Eigenvalues --- 0.31395 0.31439 0.31740 0.31864 0.33859 Eigenvalues --- 0.33876 0.33941 0.34078 0.34887 0.42999 Eigenvalues --- 0.59812 0.62673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.43764405D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38016 -0.40817 -0.02373 0.04831 0.00343 Iteration 1 RMS(Cart)= 0.00097953 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91617 0.00000 -0.00008 0.00001 -0.00007 2.91611 R2 2.05510 0.00000 0.00001 0.00000 0.00001 2.05511 R3 2.05606 0.00000 0.00000 -0.00002 -0.00002 2.05604 R4 2.85951 -0.00002 -0.00007 0.00002 -0.00005 2.85946 R5 2.04856 -0.00001 0.00002 -0.00004 -0.00001 2.04855 R6 2.05554 0.00000 -0.00001 0.00002 0.00001 2.05555 R7 2.85714 0.00001 -0.00005 0.00005 -0.00001 2.85713 R8 2.48657 0.00000 -0.00003 0.00003 -0.00001 2.48656 R9 2.03554 0.00000 -0.00001 0.00000 -0.00001 2.03553 R10 2.02888 0.00000 -0.00001 0.00003 0.00002 2.02891 R11 2.02338 0.00000 -0.00005 0.00006 0.00001 2.02339 R12 5.28723 -0.00003 -0.00216 -0.00002 -0.00217 5.28506 R13 2.48746 0.00001 -0.00002 0.00003 0.00001 2.48746 R14 2.03494 0.00000 0.00004 -0.00003 0.00000 2.03494 R15 2.02809 0.00000 -0.00001 0.00001 0.00001 2.02810 R16 2.03155 0.00000 0.00001 -0.00001 0.00000 2.03155 A1 1.89432 0.00000 0.00009 -0.00004 0.00004 1.89436 A2 1.90025 -0.00001 0.00000 -0.00008 -0.00008 1.90017 A3 2.03093 -0.00002 -0.00021 -0.00004 -0.00024 2.03068 A4 1.85138 0.00000 0.00005 -0.00001 0.00005 1.85142 A5 1.88261 0.00002 0.00009 0.00013 0.00022 1.88282 A6 1.89623 0.00001 0.00001 0.00004 0.00005 1.89628 A7 1.92357 0.00001 0.00000 -0.00003 -0.00003 1.92355 A8 1.87396 -0.00001 0.00005 0.00000 0.00005 1.87401 A9 1.97800 0.00000 -0.00013 0.00006 -0.00007 1.97794 A10 1.86950 0.00000 0.00000 -0.00001 0.00000 1.86950 A11 1.92707 0.00000 0.00005 -0.00005 0.00000 1.92706 A12 1.88741 0.00001 0.00004 0.00002 0.00006 1.88747 A13 2.21925 0.00000 -0.00021 0.00005 -0.00016 2.21908 A14 1.98922 0.00001 0.00012 0.00005 0.00017 1.98938 A15 2.07462 -0.00001 0.00010 -0.00010 0.00000 2.07462 A16 2.11249 -0.00001 -0.00001 -0.00002 -0.00003 2.11246 A17 2.14049 0.00003 0.00003 0.00012 0.00015 2.14065 A18 2.03005 -0.00002 -0.00002 -0.00010 -0.00012 2.02994 A19 1.91368 -0.00004 -0.00028 -0.00046 -0.00073 1.91295 A20 1.23603 0.00000 0.00017 0.00012 0.00029 1.23632 A21 2.18319 -0.00003 0.00022 -0.00025 -0.00002 2.18317 A22 2.01191 0.00003 -0.00011 0.00023 0.00010 2.01202 A23 1.47207 -0.00002 0.00059 -0.00020 0.00037 1.47244 A24 2.07534 0.00001 -0.00072 0.00005 -0.00067 2.07467 A25 2.08763 0.00000 -0.00011 0.00002 -0.00008 2.08755 A26 2.12573 0.00001 -0.00006 0.00006 0.00000 2.12573 A27 2.12773 0.00000 0.00004 -0.00004 0.00001 2.12774 A28 2.02972 0.00000 0.00002 -0.00002 0.00000 2.02972 D1 -1.18481 0.00000 0.00088 0.00056 0.00144 -1.18337 D2 0.84576 0.00000 0.00091 0.00054 0.00145 0.84721 D3 2.92887 0.00000 0.00091 0.00060 0.00151 2.93039 D4 3.09048 0.00000 0.00077 0.00063 0.00141 3.09188 D5 -1.16213 0.00000 0.00080 0.00061 0.00142 -1.16072 D6 0.92098 0.00000 0.00080 0.00068 0.00148 0.92246 D7 0.94141 0.00001 0.00092 0.00067 0.00159 0.94300 D8 2.97199 0.00001 0.00095 0.00064 0.00159 2.97358 D9 -1.22808 0.00001 0.00095 0.00071 0.00166 -1.22642 D10 -0.01670 -0.00001 -0.00091 -0.00061 -0.00151 -0.01821 D11 3.14043 -0.00001 -0.00085 -0.00091 -0.00175 3.13868 D12 2.11570 -0.00001 -0.00087 -0.00059 -0.00146 2.11424 D13 -1.01036 -0.00001 -0.00081 -0.00089 -0.00170 -1.01205 D14 -2.16784 0.00001 -0.00075 -0.00051 -0.00127 -2.16911 D15 0.98929 0.00000 -0.00069 -0.00081 -0.00151 0.98778 D16 1.23532 0.00002 0.00015 -0.00004 0.00011 1.23543 D17 2.42506 0.00001 0.00094 -0.00005 0.00090 2.42596 D18 -0.74891 0.00001 0.00087 -0.00010 0.00077 -0.74814 D19 -0.93228 0.00002 0.00021 -0.00001 0.00020 -0.93208 D20 0.25746 0.00000 0.00100 -0.00002 0.00098 0.25844 D21 -2.91651 0.00000 0.00093 -0.00007 0.00085 -2.91566 D22 -2.97248 0.00001 0.00016 0.00001 0.00017 -2.97231 D23 -1.78274 0.00000 0.00095 0.00000 0.00096 -1.78179 D24 1.32647 0.00000 0.00088 -0.00005 0.00083 1.32730 D25 -3.12456 0.00001 -0.00003 0.00007 0.00006 -3.12450 D26 0.03647 -0.00001 -0.00008 -0.00028 -0.00035 0.03611 D27 0.00082 0.00001 -0.00009 0.00039 0.00031 0.00113 D28 -3.12134 -0.00001 -0.00014 0.00003 -0.00010 -3.12144 D29 0.48832 0.00002 0.00092 0.00069 0.00163 0.48995 D30 -2.63470 0.00000 0.00087 0.00035 0.00123 -2.63346 D31 -1.19136 -0.00001 -0.00099 -0.00052 -0.00152 -1.19288 D32 2.81864 0.00001 -0.00089 -0.00029 -0.00118 2.81746 D33 0.70971 0.00002 -0.00095 -0.00021 -0.00115 0.70856 D34 3.10953 0.00000 -0.00004 -0.00019 -0.00024 3.10930 D35 -0.03135 0.00000 -0.00011 -0.00012 -0.00023 -0.03157 D36 -2.09561 0.00000 0.00055 -0.00008 0.00047 -2.09515 D37 1.04669 0.00000 0.00048 0.00000 0.00048 1.04717 D38 0.00162 -0.00001 0.00003 -0.00014 -0.00011 0.00151 D39 -3.13926 0.00000 -0.00003 -0.00006 -0.00010 -3.13936 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004225 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-1.061386D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800828 -0.294951 0.331502 2 6 0 1.362452 -1.528702 -0.405866 3 1 0 1.354550 0.583203 0.007566 4 1 0 0.999360 -0.400630 1.396013 5 1 0 1.132159 -1.469844 -1.463529 6 1 0 2.445701 -1.497963 -0.311934 7 6 0 -0.673148 -0.011445 0.140003 8 6 0 -1.523091 -0.690016 -0.600637 9 1 0 -1.025123 0.855691 0.673345 10 1 0 -2.551256 -0.390741 -0.678340 11 1 0 -1.243046 -1.570684 -1.141435 12 6 0 0.877209 -2.840956 0.167245 13 6 0 0.516642 -3.889316 -0.542404 14 1 0 0.865765 -2.896919 1.242572 15 1 0 0.207305 -4.806592 -0.079020 16 1 0 0.516119 -3.874987 -1.617358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543138 0.000000 3 H 1.087519 2.152007 0.000000 4 H 1.088010 2.156652 1.738353 0.000000 5 H 2.170781 1.084044 2.535465 3.055787 0.000000 6 H 2.137020 1.087749 2.371485 2.492614 1.747099 7 C 1.513160 2.596865 2.117240 2.127512 2.820882 8 C 2.534868 3.011260 3.204967 3.230033 2.898804 9 H 2.185162 3.542674 2.486032 2.489804 3.824684 10 H 3.502202 4.084887 4.083424 4.112166 3.917720 11 H 2.823909 2.707663 3.564680 3.582744 2.399065 12 C 2.552441 1.511928 3.460956 2.734955 2.145780 13 C 3.709978 2.511281 4.583447 4.020126 2.661048 14 H 2.757627 2.199105 3.724971 2.504567 3.070911 15 H 4.568993 3.490809 5.511221 4.713340 3.729089 16 H 4.086046 2.772912 4.818590 4.624401 2.487545 6 7 8 9 10 6 H 0.000000 7 C 3.484423 0.000000 8 C 4.060473 1.315830 0.000000 9 H 4.307793 1.077156 2.064028 0.000000 10 H 5.131254 2.083468 1.073651 2.389503 0.000000 11 H 3.781563 2.097164 1.070731 3.037798 1.821575 12 C 2.119767 3.226527 3.313250 4.188102 4.298015 13 C 3.081065 4.113291 3.794657 5.135190 4.655159 14 H 2.621024 3.451069 3.738245 4.240467 4.652619 15 H 4.001461 4.880225 4.495837 5.843490 5.241047 16 H 3.328312 4.407905 3.916139 5.477414 4.736086 11 12 13 14 15 11 H 0.000000 12 C 2.796733 0.000000 13 C 2.971766 1.316310 0.000000 14 H 3.448112 1.076843 2.071927 0.000000 15 H 3.701802 2.091206 1.073223 2.413923 0.000000 16 H 2.937852 2.093899 1.075049 3.042707 1.824756 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 0.956845 -1.093858 0.093489 2 6 0 -0.455945 -0.930103 -0.505246 3 1 0 1.510797 -1.803564 -0.516555 4 1 0 0.871037 -1.546380 1.079201 5 1 0 -0.399659 -0.434680 -1.467815 6 1 0 -0.851682 -1.927875 -0.681431 7 6 0 1.787061 0.165833 0.209985 8 6 0 1.443605 1.380845 -0.160409 9 1 0 2.764265 0.008425 0.634910 10 1 0 2.120144 2.206571 -0.045523 11 1 0 0.482082 1.608994 -0.572583 12 6 0 -1.412605 -0.198832 0.409068 13 6 0 -2.286202 0.706553 0.022059 14 1 0 -1.368411 -0.486516 1.445830 15 1 0 -2.961515 1.172732 0.713751 16 1 0 -2.363618 1.019667 -1.003464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6999038 2.3979493 1.8683245 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9149494865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160172 A.U. after 8 cycles Convg = 0.6465D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003194 0.000021807 0.000002420 2 6 -0.000001832 -0.000003707 -0.000031778 3 1 -0.000002023 -0.000001809 0.000000095 4 1 0.000001024 -0.000000216 -0.000000059 5 1 -0.000003088 -0.000001967 0.000001404 6 1 -0.000002811 -0.000000472 0.000002972 7 6 0.000017444 -0.000007572 0.000019713 8 6 0.000008998 0.000004517 0.000002655 9 1 -0.000001242 0.000005250 -0.000006373 10 1 0.000000237 -0.000004078 0.000002841 11 1 -0.000008129 -0.000017742 -0.000018218 12 6 0.000007810 0.000012442 0.000050315 13 6 -0.000001232 0.000006100 -0.000018272 14 1 -0.000010413 -0.000011710 -0.000005636 15 1 -0.000000965 -0.000001993 -0.000003023 16 1 -0.000000586 0.000001151 0.000000945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050315 RMS 0.000011761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027503 RMS 0.000006819 Search for a local minimum. Step number 26 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 DE= -1.49D-07 DEPred=-1.06D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 7.46D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00089 0.00152 0.00346 0.01124 0.01613 Eigenvalues --- 0.01883 0.02229 0.02514 0.02787 0.03112 Eigenvalues --- 0.03359 0.04129 0.04827 0.05241 0.07204 Eigenvalues --- 0.08705 0.10012 0.10303 0.11028 0.12278 Eigenvalues --- 0.14259 0.15994 0.16027 0.16099 0.16204 Eigenvalues --- 0.19629 0.20046 0.27448 0.29181 0.29920 Eigenvalues --- 0.31391 0.31445 0.31739 0.31903 0.33864 Eigenvalues --- 0.33882 0.33938 0.34078 0.34888 0.43325 Eigenvalues --- 0.60101 0.62726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.03189483D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55416 -0.50746 -0.32135 0.30947 -0.03482 Iteration 1 RMS(Cart)= 0.00053383 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91611 0.00001 0.00002 -0.00002 0.00000 2.91611 R2 2.05511 0.00000 -0.00002 0.00001 -0.00001 2.05510 R3 2.05604 0.00000 0.00000 -0.00001 0.00000 2.05604 R4 2.85946 -0.00001 -0.00006 0.00000 -0.00006 2.85940 R5 2.04855 0.00000 -0.00001 0.00000 -0.00001 2.04854 R6 2.05555 0.00000 0.00000 0.00000 -0.00001 2.05554 R7 2.85713 0.00001 0.00000 0.00004 0.00005 2.85718 R8 2.48656 0.00001 0.00002 -0.00001 0.00002 2.48658 R9 2.03553 0.00000 0.00001 -0.00001 0.00000 2.03553 R10 2.02891 0.00000 0.00001 0.00000 0.00000 2.02891 R11 2.02339 0.00001 0.00005 -0.00001 0.00004 2.02343 R12 5.28506 -0.00001 -0.00138 -0.00013 -0.00150 5.28356 R13 2.48746 0.00001 0.00001 0.00002 0.00003 2.48749 R14 2.03494 0.00000 -0.00002 0.00000 -0.00002 2.03491 R15 2.02810 0.00000 0.00001 -0.00001 0.00000 2.02810 R16 2.03155 0.00000 -0.00001 0.00001 0.00000 2.03155 A1 1.89436 0.00000 0.00001 0.00001 0.00002 1.89439 A2 1.90017 0.00000 0.00000 0.00000 0.00000 1.90016 A3 2.03068 -0.00001 -0.00013 0.00001 -0.00012 2.03057 A4 1.85142 0.00000 0.00002 0.00000 0.00003 1.85145 A5 1.88282 0.00000 0.00007 0.00000 0.00007 1.88289 A6 1.89628 0.00000 0.00005 -0.00003 0.00002 1.89630 A7 1.92355 0.00001 -0.00004 0.00001 -0.00002 1.92352 A8 1.87401 0.00000 0.00002 -0.00002 0.00000 1.87401 A9 1.97794 0.00000 0.00004 -0.00001 0.00003 1.97797 A10 1.86950 0.00000 0.00005 -0.00001 0.00004 1.86953 A11 1.92706 0.00000 -0.00005 -0.00003 -0.00008 1.92698 A12 1.88747 0.00000 -0.00002 0.00006 0.00004 1.88751 A13 2.21908 0.00000 0.00001 -0.00001 0.00001 2.21909 A14 1.98938 0.00000 0.00003 0.00002 0.00005 1.98943 A15 2.07462 0.00000 -0.00004 -0.00001 -0.00005 2.07457 A16 2.11246 0.00000 -0.00006 0.00000 -0.00007 2.11239 A17 2.14065 0.00001 0.00015 0.00000 0.00015 2.14080 A18 2.02994 -0.00001 -0.00009 0.00000 -0.00009 2.02985 A19 1.91295 -0.00001 -0.00010 0.00002 -0.00008 1.91287 A20 1.23632 0.00000 0.00039 0.00004 0.00043 1.23675 A21 2.18317 -0.00003 -0.00022 -0.00004 -0.00026 2.18291 A22 2.01202 0.00002 0.00025 -0.00001 0.00024 2.01226 A23 1.47244 -0.00002 0.00020 -0.00009 0.00011 1.47255 A24 2.07467 0.00001 -0.00082 0.00002 -0.00080 2.07387 A25 2.08755 0.00001 -0.00003 0.00005 0.00001 2.08756 A26 2.12573 0.00001 0.00004 0.00001 0.00005 2.12578 A27 2.12774 0.00000 -0.00003 0.00000 -0.00003 2.12771 A28 2.02972 0.00000 -0.00001 -0.00001 -0.00002 2.02970 D1 -1.18337 0.00000 0.00052 0.00007 0.00059 -1.18279 D2 0.84721 0.00000 0.00058 0.00004 0.00062 0.84783 D3 2.93039 0.00000 0.00059 0.00010 0.00069 2.93108 D4 3.09188 0.00000 0.00049 0.00006 0.00055 3.09243 D5 -1.16072 0.00000 0.00054 0.00004 0.00058 -1.16014 D6 0.92246 0.00000 0.00056 0.00009 0.00065 0.92311 D7 0.94300 0.00000 0.00053 0.00008 0.00061 0.94361 D8 2.97358 0.00000 0.00058 0.00006 0.00065 2.97423 D9 -1.22642 0.00000 0.00060 0.00012 0.00071 -1.22571 D10 -0.01821 -0.00001 -0.00006 -0.00012 -0.00018 -0.01839 D11 3.13868 0.00000 -0.00001 -0.00003 -0.00005 3.13863 D12 2.11424 0.00000 -0.00008 -0.00010 -0.00018 2.11406 D13 -1.01205 0.00000 -0.00004 -0.00001 -0.00005 -1.01210 D14 -2.16911 0.00000 0.00000 -0.00011 -0.00011 -2.16922 D15 0.98778 0.00000 0.00005 -0.00002 0.00003 0.98781 D16 1.23543 0.00001 -0.00012 -0.00004 -0.00017 1.23526 D17 2.42596 0.00000 0.00065 -0.00010 0.00054 2.42650 D18 -0.74814 0.00001 0.00069 -0.00008 0.00061 -0.74753 D19 -0.93208 0.00001 -0.00006 -0.00003 -0.00009 -0.93218 D20 0.25844 0.00000 0.00071 -0.00009 0.00061 0.25906 D21 -2.91566 0.00000 0.00075 -0.00007 0.00069 -2.91497 D22 -2.97231 0.00000 -0.00008 -0.00003 -0.00012 -2.97243 D23 -1.78179 0.00000 0.00069 -0.00009 0.00059 -1.78119 D24 1.32730 0.00000 0.00073 -0.00007 0.00066 1.32797 D25 -3.12450 0.00000 -0.00001 -0.00006 -0.00007 -3.12457 D26 0.03611 0.00000 -0.00011 0.00013 0.00002 0.03613 D27 0.00113 0.00000 -0.00006 -0.00015 -0.00020 0.00092 D28 -3.12144 -0.00001 -0.00016 0.00004 -0.00012 -3.12156 D29 0.48995 0.00001 0.00020 -0.00005 0.00015 0.49009 D30 -2.63346 0.00001 0.00011 0.00013 0.00023 -2.63323 D31 -1.19288 -0.00001 0.00007 0.00001 0.00009 -1.19280 D32 2.81746 0.00002 0.00060 0.00002 0.00062 2.81808 D33 0.70856 0.00002 0.00070 0.00001 0.00071 0.70927 D34 3.10930 0.00000 -0.00001 0.00000 -0.00001 3.10929 D35 -0.03157 0.00000 -0.00004 0.00003 -0.00001 -0.03158 D36 -2.09515 0.00000 0.00079 0.00000 0.00078 -2.09436 D37 1.04717 0.00000 0.00076 0.00002 0.00078 1.04795 D38 0.00151 0.00000 -0.00006 -0.00003 -0.00008 0.00143 D39 -3.13936 0.00000 -0.00009 0.00000 -0.00009 -3.13945 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002722 0.001800 NO RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-2.109115D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801025 -0.294730 0.331343 2 6 0 1.362489 -1.528713 -0.405764 3 1 0 1.354606 0.583346 0.006968 4 1 0 0.999826 -0.400062 1.395837 5 1 0 1.132398 -1.469909 -1.463471 6 1 0 2.445723 -1.498246 -0.311605 7 6 0 -0.673006 -0.011512 0.140086 8 6 0 -1.522995 -0.690370 -0.600257 9 1 0 -1.025040 0.855738 0.673207 10 1 0 -2.551228 -0.391257 -0.677720 11 1 0 -1.243067 -1.571141 -1.140993 12 6 0 0.876727 -2.840821 0.167308 13 6 0 0.516684 -3.889169 -0.542653 14 1 0 0.864325 -2.896750 1.242613 15 1 0 0.206907 -4.806451 -0.079574 16 1 0 0.517054 -3.874803 -1.617605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543140 0.000000 3 H 1.087515 2.152023 0.000000 4 H 1.088009 2.156651 1.738366 0.000000 5 H 2.170763 1.084040 2.535237 3.055779 0.000000 6 H 2.137022 1.087746 2.371719 2.492385 1.747118 7 C 1.513129 2.596746 2.117259 2.127498 2.820957 8 C 2.534853 3.011091 3.204943 3.230061 2.898954 9 H 2.185168 3.542609 2.486118 2.489841 3.824731 10 H 3.502160 4.084721 4.083403 4.112140 3.917907 11 H 2.824059 2.707634 3.564762 3.582946 2.399390 12 C 2.552492 1.511953 3.461068 2.735277 2.145741 13 C 3.710082 2.511150 4.583403 4.020576 2.660794 14 H 2.757703 2.199281 3.725354 2.505052 3.070933 15 H 4.569185 3.490750 5.511316 4.714002 3.728835 16 H 4.086069 2.772626 4.818280 4.624686 2.487151 6 7 8 9 10 6 H 0.000000 7 C 3.484376 0.000000 8 C 4.060383 1.315840 0.000000 9 H 4.307817 1.077158 2.064006 0.000000 10 H 5.131177 2.083441 1.073653 2.389404 0.000000 11 H 3.781583 2.097278 1.070754 3.037861 1.821547 12 C 2.119814 3.226050 3.312441 4.187744 4.297128 13 C 3.080761 4.113115 3.794196 5.135111 4.654644 14 H 2.621493 3.450152 3.736787 4.239704 4.650932 15 H 4.001294 4.879952 4.495085 5.843351 5.240135 16 H 3.327675 4.408031 3.916301 5.477581 4.736331 11 12 13 14 15 11 H 0.000000 12 C 2.795937 0.000000 13 C 2.971192 1.316324 0.000000 14 H 3.446725 1.076830 2.071937 0.000000 15 H 3.700846 2.091246 1.073224 2.413987 0.000000 16 H 2.938034 2.093896 1.075049 3.042702 1.824747 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 0.957162 -1.093849 0.093399 2 6 0 -0.455844 -0.930358 -0.504905 3 1 0 1.511135 -1.803316 -0.516896 4 1 0 0.871745 -1.546504 1.079082 5 1 0 -0.399881 -0.435305 -1.467679 6 1 0 -0.851634 -1.928203 -0.680535 7 6 0 1.786932 0.166107 0.209805 8 6 0 1.442993 1.381021 -0.160502 9 1 0 2.764316 0.009062 0.634453 10 1 0 2.119287 2.206948 -0.045609 11 1 0 0.481344 1.609010 -0.572529 12 6 0 -1.412214 -0.198626 0.409386 13 6 0 -2.286243 0.706125 0.021819 14 1 0 -1.367451 -0.485206 1.446416 15 1 0 -2.961431 1.172827 0.713281 16 1 0 -2.364142 1.018171 -1.003993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998392 2.3983570 1.8685380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9200003941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160202 A.U. after 7 cycles Convg = 0.8872D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000456 -0.000001713 0.000000014 2 6 0.000000544 0.000003149 -0.000002145 3 1 -0.000000762 -0.000000190 -0.000000077 4 1 0.000000716 0.000000193 0.000000910 5 1 -0.000000393 -0.000000984 -0.000000499 6 1 -0.000000750 -0.000001332 0.000000202 7 6 0.000001504 0.000002663 -0.000002079 8 6 -0.000002646 -0.000003825 0.000002334 9 1 -0.000000074 -0.000000092 0.000001158 10 1 0.000000180 0.000001081 -0.000001436 11 1 0.000000198 0.000001340 -0.000000665 12 6 0.000002350 -0.000004225 0.000003369 13 6 0.000000815 0.000003981 -0.000000688 14 1 -0.000000725 0.000000298 -0.000001114 15 1 -0.000001140 -0.000000557 0.000000040 16 1 0.000000641 0.000000213 0.000000677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004225 RMS 0.000001629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003002 RMS 0.000000795 Search for a local minimum. Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 DE= -3.01D-08 DEPred=-2.11D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 3.41D-03 DXMaxT set to 1.50D+00 ITU= 0 0 0 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00091 0.00149 0.00341 0.01138 0.01628 Eigenvalues --- 0.01905 0.02228 0.02516 0.02805 0.03112 Eigenvalues --- 0.03257 0.04061 0.04834 0.05278 0.07297 Eigenvalues --- 0.08611 0.09491 0.10176 0.11050 0.12281 Eigenvalues --- 0.13392 0.15872 0.16003 0.16033 0.16187 Eigenvalues --- 0.18190 0.20033 0.27670 0.28979 0.29787 Eigenvalues --- 0.31390 0.31443 0.31741 0.31914 0.33861 Eigenvalues --- 0.33884 0.33927 0.34083 0.34891 0.43229 Eigenvalues --- 0.59666 0.62795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.41836657D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99231 0.03040 -0.03356 0.01220 -0.00135 Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91611 0.00000 0.00000 0.00000 0.00000 2.91611 R2 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R3 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R4 2.85940 0.00000 0.00000 0.00000 0.00000 2.85940 R5 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R6 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R7 2.85718 0.00000 0.00000 0.00000 0.00000 2.85718 R8 2.48658 0.00000 0.00000 0.00000 0.00000 2.48658 R9 2.03553 0.00000 0.00000 0.00000 0.00000 2.03554 R10 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R11 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R12 5.28356 0.00000 -0.00006 0.00013 0.00006 5.28362 R13 2.48749 0.00000 0.00000 -0.00001 0.00000 2.48749 R14 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R15 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R16 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 A1 1.89439 0.00000 0.00000 0.00000 0.00000 1.89439 A2 1.90016 0.00000 0.00000 0.00000 0.00000 1.90017 A3 2.03057 0.00000 0.00000 0.00001 0.00000 2.03057 A4 1.85145 0.00000 0.00000 0.00000 0.00000 1.85145 A5 1.88289 0.00000 0.00000 -0.00001 -0.00001 1.88288 A6 1.89630 0.00000 0.00000 0.00000 0.00001 1.89630 A7 1.92352 0.00000 0.00000 0.00001 0.00001 1.92353 A8 1.87401 0.00000 0.00000 0.00001 0.00001 1.87402 A9 1.97797 0.00000 0.00000 0.00000 0.00000 1.97797 A10 1.86953 0.00000 0.00000 0.00000 0.00000 1.86954 A11 1.92698 0.00000 0.00000 -0.00001 -0.00001 1.92697 A12 1.88751 0.00000 0.00000 -0.00001 -0.00001 1.88750 A13 2.21909 0.00000 0.00000 0.00000 0.00000 2.21909 A14 1.98943 0.00000 0.00000 0.00000 0.00000 1.98943 A15 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A16 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A17 2.14080 0.00000 0.00000 0.00000 0.00000 2.14080 A18 2.02985 0.00000 0.00000 0.00000 0.00000 2.02985 A19 1.91287 0.00000 0.00001 -0.00004 -0.00003 1.91284 A20 1.23675 0.00000 0.00002 -0.00003 -0.00001 1.23674 A21 2.18291 0.00000 0.00000 -0.00001 -0.00002 2.18289 A22 2.01226 0.00000 0.00000 0.00001 0.00001 2.01227 A23 1.47255 0.00000 0.00001 0.00000 0.00001 1.47256 A24 2.07387 0.00000 -0.00003 -0.00001 -0.00004 2.07383 A25 2.08756 0.00000 0.00000 0.00001 0.00001 2.08757 A26 2.12578 0.00000 0.00000 0.00000 0.00001 2.12578 A27 2.12771 0.00000 0.00000 0.00000 0.00000 2.12770 A28 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 D1 -1.18279 0.00000 0.00001 0.00001 0.00002 -1.18277 D2 0.84783 0.00000 0.00001 0.00002 0.00003 0.84786 D3 2.93108 0.00000 0.00001 0.00001 0.00002 2.93110 D4 3.09243 0.00000 0.00001 0.00001 0.00002 3.09245 D5 -1.16014 0.00000 0.00001 0.00002 0.00003 -1.16011 D6 0.92311 0.00000 0.00001 0.00001 0.00002 0.92313 D7 0.94361 0.00000 0.00001 -0.00001 0.00000 0.94362 D8 2.97423 0.00000 0.00001 0.00001 0.00002 2.97424 D9 -1.22571 0.00000 0.00001 0.00000 0.00001 -1.22570 D10 -0.01839 0.00000 0.00002 -0.00004 -0.00002 -0.01842 D11 3.13863 0.00000 0.00001 -0.00006 -0.00005 3.13858 D12 2.11406 0.00000 0.00002 -0.00005 -0.00003 2.11403 D13 -1.01210 0.00000 0.00001 -0.00006 -0.00006 -1.01216 D14 -2.16922 0.00000 0.00002 -0.00006 -0.00003 -2.16925 D15 0.98781 0.00000 0.00001 -0.00007 -0.00006 0.98775 D16 1.23526 0.00000 -0.00001 0.00002 0.00001 1.23527 D17 2.42650 0.00000 0.00002 0.00000 0.00002 2.42652 D18 -0.74753 0.00000 0.00001 0.00004 0.00005 -0.74748 D19 -0.93218 0.00000 -0.00001 0.00001 0.00001 -0.93217 D20 0.25906 0.00000 0.00002 0.00000 0.00002 0.25908 D21 -2.91497 0.00000 0.00002 0.00003 0.00005 -2.91492 D22 -2.97243 0.00000 -0.00001 0.00002 0.00001 -2.97242 D23 -1.78119 0.00000 0.00002 0.00001 0.00002 -1.78117 D24 1.32797 0.00000 0.00002 0.00004 0.00006 1.32802 D25 -3.12457 0.00000 0.00000 0.00003 0.00003 -3.12454 D26 0.03613 0.00000 -0.00001 -0.00003 -0.00004 0.03609 D27 0.00092 0.00000 0.00001 0.00004 0.00006 0.00098 D28 -3.12156 0.00000 0.00001 -0.00002 -0.00001 -3.12157 D29 0.49009 0.00000 0.00000 0.00006 0.00006 0.49015 D30 -2.63323 0.00000 -0.00001 0.00000 -0.00001 -2.63324 D31 -1.19280 0.00000 0.00002 -0.00007 -0.00005 -1.19285 D32 2.81808 0.00000 0.00003 -0.00007 -0.00003 2.81805 D33 0.70927 0.00000 0.00004 -0.00008 -0.00004 0.70923 D34 3.10929 0.00000 0.00000 0.00004 0.00003 3.10932 D35 -0.03158 0.00000 0.00000 0.00003 0.00003 -0.03156 D36 -2.09436 0.00000 0.00003 0.00000 0.00003 -2.09433 D37 1.04795 0.00000 0.00003 0.00000 0.00003 1.04798 D38 0.00143 0.00000 0.00000 0.00000 0.00000 0.00143 D39 -3.13945 0.00000 0.00000 -0.00001 -0.00001 -3.13945 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-3.272841D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5131 -DE/DX = 0.0 ! ! R5 R(2,5) 1.084 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,12) 1.512 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3158 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0737 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0708 -DE/DX = 0.0 ! ! R12 R(11,12) 2.7959 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0732 -DE/DX = 0.0 ! ! R16 R(13,16) 1.075 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5403 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8714 -DE/DX = 0.0 ! ! A3 A(2,1,7) 116.3429 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.0802 -DE/DX = 0.0 ! ! A5 A(3,1,7) 107.8816 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.65 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.2098 -DE/DX = 0.0 ! ! A8 A(1,2,6) 107.3729 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.3293 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.1164 -DE/DX = 0.0 ! ! A11 A(5,2,12) 110.408 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.1464 -DE/DX = 0.0 ! ! A13 A(1,7,8) 127.1445 -DE/DX = 0.0 ! ! A14 A(1,7,9) 113.9859 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.8639 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.0311 -DE/DX = 0.0 ! ! A17 A(7,8,11) 122.6587 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3018 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.5996 -DE/DX = 0.0 ! ! A20 A(2,12,11) 70.8608 -DE/DX = 0.0 ! ! A21 A(2,12,13) 125.0717 -DE/DX = 0.0 ! ! A22 A(2,12,14) 115.2941 -DE/DX = 0.0 ! ! A23 A(11,12,13) 84.371 -DE/DX = 0.0 ! ! A24 A(11,12,14) 118.824 -DE/DX = 0.0 ! ! A25 A(13,12,14) 119.6086 -DE/DX = 0.0 ! ! A26 A(12,13,15) 121.7981 -DE/DX = 0.0 ! ! A27 A(12,13,16) 121.9086 -DE/DX = 0.0 ! ! A28 A(15,13,16) 116.2933 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -67.7686 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 48.577 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 167.9384 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 177.1833 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -66.4711 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 52.8903 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 54.065 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 170.4106 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -70.228 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -1.0538 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 179.8304 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 121.1266 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -57.9892 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -124.2871 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 56.5971 -DE/DX = 0.0 ! ! D16 D(1,2,12,11) 70.7754 -DE/DX = 0.0 ! ! D17 D(1,2,12,13) 139.0282 -DE/DX = 0.0 ! ! D18 D(1,2,12,14) -42.8302 -DE/DX = 0.0 ! ! D19 D(5,2,12,11) -53.4098 -DE/DX = 0.0 ! ! D20 D(5,2,12,13) 14.8429 -DE/DX = 0.0 ! ! D21 D(5,2,12,14) -167.0154 -DE/DX = 0.0 ! ! D22 D(6,2,12,11) -170.3076 -DE/DX = 0.0 ! ! D23 D(6,2,12,13) -102.0548 -DE/DX = 0.0 ! ! D24 D(6,2,12,14) 76.0868 -DE/DX = 0.0 ! ! D25 D(1,7,8,10) -179.0247 -DE/DX = 0.0 ! ! D26 D(1,7,8,11) 2.0704 -DE/DX = 0.0 ! ! D27 D(9,7,8,10) 0.0529 -DE/DX = 0.0 ! ! D28 D(9,7,8,11) -178.8521 -DE/DX = 0.0 ! ! D29 D(7,8,11,12) 28.0803 -DE/DX = 0.0 ! ! D30 D(10,8,11,12) -150.873 -DE/DX = 0.0 ! ! D31 D(8,11,12,2) -68.3421 -DE/DX = 0.0 ! ! D32 D(8,11,12,13) 161.4642 -DE/DX = 0.0 ! ! D33 D(8,11,12,14) 40.638 -DE/DX = 0.0 ! ! D34 D(2,12,13,15) 178.1492 -DE/DX = 0.0 ! ! D35 D(2,12,13,16) -1.8097 -DE/DX = 0.0 ! ! D36 D(11,12,13,15) -119.9981 -DE/DX = 0.0 ! ! D37 D(11,12,13,16) 60.0431 -DE/DX = 0.0 ! ! D38 D(14,12,13,15) 0.0818 -DE/DX = 0.0 ! ! D39 D(14,12,13,16) -179.8771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801025 -0.294730 0.331343 2 6 0 1.362489 -1.528713 -0.405764 3 1 0 1.354606 0.583346 0.006968 4 1 0 0.999826 -0.400062 1.395837 5 1 0 1.132398 -1.469909 -1.463471 6 1 0 2.445723 -1.498246 -0.311605 7 6 0 -0.673006 -0.011512 0.140086 8 6 0 -1.522995 -0.690370 -0.600257 9 1 0 -1.025040 0.855738 0.673207 10 1 0 -2.551228 -0.391257 -0.677720 11 1 0 -1.243067 -1.571141 -1.140993 12 6 0 0.876727 -2.840821 0.167308 13 6 0 0.516684 -3.889169 -0.542653 14 1 0 0.864325 -2.896750 1.242613 15 1 0 0.206907 -4.806451 -0.079574 16 1 0 0.517054 -3.874803 -1.617605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543140 0.000000 3 H 1.087515 2.152023 0.000000 4 H 1.088009 2.156651 1.738366 0.000000 5 H 2.170763 1.084040 2.535237 3.055779 0.000000 6 H 2.137022 1.087746 2.371719 2.492385 1.747118 7 C 1.513129 2.596746 2.117259 2.127498 2.820957 8 C 2.534853 3.011091 3.204943 3.230061 2.898954 9 H 2.185168 3.542609 2.486118 2.489841 3.824731 10 H 3.502160 4.084721 4.083403 4.112140 3.917907 11 H 2.824059 2.707634 3.564762 3.582946 2.399390 12 C 2.552492 1.511953 3.461068 2.735277 2.145741 13 C 3.710082 2.511150 4.583403 4.020576 2.660794 14 H 2.757703 2.199281 3.725354 2.505052 3.070933 15 H 4.569185 3.490750 5.511316 4.714002 3.728835 16 H 4.086069 2.772626 4.818280 4.624686 2.487151 6 7 8 9 10 6 H 0.000000 7 C 3.484376 0.000000 8 C 4.060383 1.315840 0.000000 9 H 4.307817 1.077158 2.064006 0.000000 10 H 5.131177 2.083441 1.073653 2.389404 0.000000 11 H 3.781583 2.097278 1.070754 3.037861 1.821547 12 C 2.119814 3.226050 3.312441 4.187744 4.297128 13 C 3.080761 4.113115 3.794196 5.135111 4.654644 14 H 2.621493 3.450152 3.736787 4.239704 4.650932 15 H 4.001294 4.879952 4.495085 5.843351 5.240135 16 H 3.327675 4.408031 3.916301 5.477581 4.736331 11 12 13 14 15 11 H 0.000000 12 C 2.795937 0.000000 13 C 2.971192 1.316324 0.000000 14 H 3.446725 1.076830 2.071937 0.000000 15 H 3.700846 2.091246 1.073224 2.413987 0.000000 16 H 2.938034 2.093896 1.075049 3.042702 1.824747 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 0.957162 -1.093849 0.093399 2 6 0 -0.455844 -0.930358 -0.504905 3 1 0 1.511135 -1.803316 -0.516896 4 1 0 0.871745 -1.546504 1.079082 5 1 0 -0.399881 -0.435305 -1.467679 6 1 0 -0.851634 -1.928203 -0.680535 7 6 0 1.786932 0.166107 0.209805 8 6 0 1.442993 1.381021 -0.160502 9 1 0 2.764316 0.009062 0.634453 10 1 0 2.119287 2.206948 -0.045609 11 1 0 0.481344 1.609010 -0.572529 12 6 0 -1.412214 -0.198626 0.409386 13 6 0 -2.286243 0.706125 0.021819 14 1 0 -1.367451 -0.485206 1.446416 15 1 0 -2.961431 1.172827 0.713281 16 1 0 -2.364142 1.018171 -1.003993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998392 2.3983570 1.8685380 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17271 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87419 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48265 1.57861 1.63413 1.67196 Alpha virt. eigenvalues -- 1.73034 1.77555 2.02163 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439357 0.254144 0.388653 0.382863 -0.039264 -0.046788 2 C 0.254144 5.445807 -0.040385 -0.043154 0.390943 0.388919 3 H 0.388653 -0.040385 0.507675 -0.029126 -0.001614 -0.002449 4 H 0.382863 -0.043154 -0.029126 0.519205 0.003138 -0.000898 5 H -0.039264 0.390943 -0.001614 0.003138 0.491471 -0.023217 6 H -0.046788 0.388919 -0.002449 -0.000898 -0.023217 0.501115 7 C 0.263886 -0.071128 -0.050227 -0.049252 -0.001168 0.003430 8 C -0.069261 -0.002010 0.000786 0.001095 0.001617 -0.000061 9 H -0.042548 0.002197 -0.000553 -0.000601 0.000004 -0.000030 10 H 0.002569 -0.000003 -0.000055 -0.000053 -0.000025 0.000000 11 H -0.003630 -0.001658 0.000054 0.000062 0.000411 0.000124 12 C -0.084694 0.264604 0.003671 -0.002434 -0.049044 -0.050416 13 C 0.001826 -0.079092 -0.000045 0.000102 0.001949 -0.000594 14 H -0.000977 -0.040464 -0.000016 0.002456 0.002112 0.000518 15 H -0.000067 0.002574 0.000000 0.000000 0.000043 -0.000071 16 H 0.000025 -0.001587 0.000000 0.000003 0.002021 0.000127 7 8 9 10 11 12 1 C 0.263886 -0.069261 -0.042548 0.002569 -0.003630 -0.084694 2 C -0.071128 -0.002010 0.002197 -0.000003 -0.001658 0.264604 3 H -0.050227 0.000786 -0.000553 -0.000055 0.000054 0.003671 4 H -0.049252 0.001095 -0.000601 -0.000053 0.000062 -0.002434 5 H -0.001168 0.001617 0.000004 -0.000025 0.000411 -0.049044 6 H 0.003430 -0.000061 -0.000030 0.000000 0.000124 -0.050416 7 C 5.253997 0.547558 0.404302 -0.052784 -0.048624 0.004362 8 C 0.547558 5.207964 -0.045006 0.396976 0.394868 -0.003297 9 H 0.404302 -0.045006 0.466374 -0.002799 0.002184 -0.000058 10 H -0.052784 0.396976 -0.002799 0.469746 -0.021075 0.000031 11 H -0.048624 0.394868 0.002184 -0.021075 0.450778 0.001550 12 C 0.004362 -0.003297 -0.000058 0.000031 0.001550 5.271389 13 C 0.000093 -0.001602 0.000000 0.000015 0.002510 0.546561 14 H 0.000289 -0.000007 -0.000009 0.000000 0.000087 0.398272 15 H 0.000000 0.000009 0.000000 0.000000 0.000011 -0.050907 16 H -0.000004 -0.000025 0.000000 0.000000 0.000276 -0.055822 13 14 15 16 1 C 0.001826 -0.000977 -0.000067 0.000025 2 C -0.079092 -0.040464 0.002574 -0.001587 3 H -0.000045 -0.000016 0.000000 0.000000 4 H 0.000102 0.002456 0.000000 0.000003 5 H 0.001949 0.002112 0.000043 0.002021 6 H -0.000594 0.000518 -0.000071 0.000127 7 C 0.000093 0.000289 0.000000 -0.000004 8 C -0.001602 -0.000007 0.000009 -0.000025 9 H 0.000000 -0.000009 0.000000 0.000000 10 H 0.000015 0.000000 0.000000 0.000000 11 H 0.002510 0.000087 0.000011 0.000276 12 C 0.546561 0.398272 -0.050907 -0.055822 13 C 5.197727 -0.039815 0.396763 0.400339 14 H -0.039815 0.456244 -0.002193 0.002297 15 H 0.396763 -0.002193 0.465350 -0.021718 16 H 0.400339 0.002297 -0.021718 0.472049 Mulliken atomic charges: 1 1 C -0.446096 2 C -0.469708 3 H 0.223631 4 H 0.216592 5 H 0.220624 6 H 0.230290 7 C -0.204730 8 C -0.429603 9 H 0.216544 10 H 0.207459 11 H 0.222073 12 C -0.193767 13 C -0.426737 14 H 0.221206 15 H 0.210203 16 H 0.202019 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005873 2 C -0.018794 7 C 0.011814 8 C -0.000072 12 C 0.027439 13 C -0.014514 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5198 Z= 0.0291 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0983 YY= -37.8972 ZZ= -38.9862 XY= -1.4899 XZ= 0.7026 YZ= -0.9619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4377 YY= 0.7634 ZZ= -0.3257 XY= -1.4899 XZ= 0.7026 YZ= -0.9619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2942 YYY= 0.1511 ZZZ= 0.6329 XYY= 1.6971 XXY= 5.1654 XXZ= 4.5769 XZZ= -4.3005 YZZ= -1.6718 YYZ= -1.5569 XYZ= 0.5761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4578 YYYY= -260.9185 ZZZZ= -88.6428 XXXY= -16.2477 XXXZ= 5.1092 YYYX= 5.9771 YYYZ= -0.4068 ZZZX= 0.1249 ZZZY= -3.3083 XXYY= -137.9803 XXZZ= -116.5519 YYZZ= -60.3670 XXYZ= 2.5638 YYXZ= -0.1672 ZZXY= -5.1092 N-N= 2.209200003941D+02 E-N=-9.800690812560D+02 KE= 2.312718808538D+02 1|1|UNPC-CHWS-130|FOpt|RHF|3-21G|C6H10|HL1910|13-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Gauche C1_3||0,1|C,0.8010250953,-0.2947304053 ,0.3313430906|C,1.3624887984,-1.5287133367,-0.4057638881|H,1.354605509 4,0.5833457852,0.0069683236|H,0.9998261362,-0.4000623807,1.3958367016| H,1.132398244,-1.4699094823,-1.4634707077|H,2.4457230317,-1.4982460701 ,-0.3116048871|C,-0.6730061152,-0.0115124652,0.1400858282|C,-1.5229954 7,-0.6903697981,-0.6002566201|H,-1.0250395,0.8557380636,0.6732071574|H ,-2.5512276035,-0.3912569697,-0.677719752|H,-1.243066893,-1.5711412515 ,-1.1409929328|C,0.8767272843,-2.8408209716,0.1673082224|C,0.516683584 2,-3.889168821,-0.542652736|H,0.8643246567,-2.8967499831,1.2426132823| H,0.2069065315,-4.8064506955,-0.0795738291|H,0.5170539299,-3.874802888 ,-1.6176054233||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6891602|RMS D=8.872e-009|RMSF=1.629e-006|Dipole=0.1582442,0.1171952,0.0755567|Quad rupole=-0.6056307,0.2362774,0.3693532,0.7674116,0.5104559,1.0609342|PG =C01 [X(C6H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 19:38:10 2013.