Entering Link 1 = C:\G09W\l1.exe PID= 1080. 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 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Boat\KM_BO_IRC2.chk --------------------------------- # opt rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.12808 0.98431 0.27424 H -2.39395 0.78421 1.29634 H -2.50556 1.8972 -0.14595 C 2.09517 1.03738 0.07706 H 2.59816 1.76488 -0.5312 H 2.1331 1.19639 1.13923 C -1.37865 0.16111 -0.42603 H -1.13768 0.41043 -1.44417 C 1.46207 0.00821 -0.44497 H 1.44012 -0.1223 -1.51353 C -0.79111 -1.13561 0.07907 H -1.29945 -1.44512 0.98521 H -0.95891 -1.90817 -0.66518 C 0.74472 -1.036 0.37761 H 1.19468 -2.00931 0.20311 H 0.88044 -0.79909 1.42652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0749 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,7) 1.3152 estimate D2E/DX2 ! ! R4 R(4,5) 1.0734 estimate D2E/DX2 ! ! R5 R(4,6) 1.0747 estimate D2E/DX2 ! ! R6 R(4,9) 1.3162 estimate D2E/DX2 ! ! R7 R(7,8) 1.0756 estimate D2E/DX2 ! ! R8 R(7,11) 1.5106 estimate D2E/DX2 ! ! R9 R(9,10) 1.0767 estimate D2E/DX2 ! ! R10 R(9,14) 1.5105 estimate D2E/DX2 ! ! R11 R(11,12) 1.0841 estimate D2E/DX2 ! ! R12 R(11,13) 1.0858 estimate D2E/DX2 ! ! R13 R(11,14) 1.5677 estimate D2E/DX2 ! ! R14 R(14,15) 1.0864 estimate D2E/DX2 ! ! R15 R(14,16) 1.0839 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3289 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0547 estimate D2E/DX2 ! ! A3 A(3,1,7) 121.6161 estimate D2E/DX2 ! ! A4 A(5,4,6) 116.3109 estimate D2E/DX2 ! ! A5 A(5,4,9) 122.0437 estimate D2E/DX2 ! ! A6 A(6,4,9) 121.645 estimate D2E/DX2 ! ! A7 A(1,7,8) 119.1175 estimate D2E/DX2 ! ! A8 A(1,7,11) 125.5144 estimate D2E/DX2 ! ! A9 A(8,7,11) 115.3645 estimate D2E/DX2 ! ! A10 A(4,9,10) 119.8795 estimate D2E/DX2 ! ! A11 A(4,9,14) 123.5711 estimate D2E/DX2 ! ! A12 A(10,9,14) 116.5493 estimate D2E/DX2 ! ! A13 A(7,11,12) 110.0104 estimate D2E/DX2 ! ! A14 A(7,11,13) 108.7531 estimate D2E/DX2 ! ! A15 A(7,11,14) 112.9649 estimate D2E/DX2 ! ! A16 A(12,11,13) 107.2969 estimate D2E/DX2 ! ! A17 A(12,11,14) 108.5618 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.0945 estimate D2E/DX2 ! ! A19 A(9,14,11) 113.9201 estimate D2E/DX2 ! ! A20 A(9,14,15) 109.5835 estimate D2E/DX2 ! ! A21 A(9,14,16) 108.4473 estimate D2E/DX2 ! ! A22 A(11,14,15) 108.5567 estimate D2E/DX2 ! ! A23 A(11,14,16) 108.7138 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.4221 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -179.7172 estimate D2E/DX2 ! ! D2 D(2,1,7,11) -0.4318 estimate D2E/DX2 ! ! D3 D(3,1,7,8) 0.0819 estimate D2E/DX2 ! ! D4 D(3,1,7,11) 179.3673 estimate D2E/DX2 ! ! D5 D(5,4,9,10) 0.074 estimate D2E/DX2 ! ! D6 D(5,4,9,14) 179.933 estimate D2E/DX2 ! ! D7 D(6,4,9,10) 179.8542 estimate D2E/DX2 ! ! D8 D(6,4,9,14) -0.2868 estimate D2E/DX2 ! ! D9 D(1,7,11,12) 16.7647 estimate D2E/DX2 ! ! D10 D(1,7,11,13) 134.0105 estimate D2E/DX2 ! ! D11 D(1,7,11,14) -104.7193 estimate D2E/DX2 ! ! D12 D(8,7,11,12) -163.9261 estimate D2E/DX2 ! ! D13 D(8,7,11,13) -46.6803 estimate D2E/DX2 ! ! D14 D(8,7,11,14) 74.5898 estimate D2E/DX2 ! ! D15 D(4,9,14,11) 119.2527 estimate D2E/DX2 ! ! D16 D(4,9,14,15) -118.9227 estimate D2E/DX2 ! ! D17 D(4,9,14,16) -1.9428 estimate D2E/DX2 ! ! D18 D(10,9,14,11) -60.884 estimate D2E/DX2 ! ! D19 D(10,9,14,15) 60.9406 estimate D2E/DX2 ! ! D20 D(10,9,14,16) 177.9205 estimate D2E/DX2 ! ! D21 D(7,11,14,9) -27.1364 estimate D2E/DX2 ! ! D22 D(7,11,14,15) -149.5267 estimate D2E/DX2 ! ! D23 D(7,11,14,16) 93.9107 estimate D2E/DX2 ! ! D24 D(12,11,14,9) -149.4351 estimate D2E/DX2 ! ! D25 D(12,11,14,15) 88.1746 estimate D2E/DX2 ! ! D26 D(12,11,14,16) -28.388 estimate D2E/DX2 ! ! D27 D(13,11,14,9) 93.9403 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -28.4501 estimate D2E/DX2 ! ! D29 D(13,11,14,16) -145.0126 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.128081 0.984307 0.274244 2 1 0 -2.393947 0.784212 1.296339 3 1 0 -2.505555 1.897205 -0.145953 4 6 0 2.095167 1.037376 0.077061 5 1 0 2.598163 1.764884 -0.531203 6 1 0 2.133096 1.196388 1.139232 7 6 0 -1.378646 0.161109 -0.426031 8 1 0 -1.137684 0.410427 -1.444172 9 6 0 1.462071 0.008209 -0.444968 10 1 0 1.440116 -0.122299 -1.513526 11 6 0 -0.791114 -1.135608 0.079068 12 1 0 -1.299451 -1.445121 0.985210 13 1 0 -0.958911 -1.908171 -0.665183 14 6 0 0.744722 -1.036004 0.377606 15 1 0 1.194682 -2.009309 0.203111 16 1 0 0.880444 -0.799087 1.426516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074897 0.000000 3 H 1.073515 1.825217 0.000000 4 C 4.228181 4.658634 4.685689 0.000000 5 H 4.857512 5.405811 5.119948 1.073433 0.000000 6 H 4.353253 4.548482 4.864148 1.074677 1.824782 7 C 1.315177 2.094195 2.088635 3.617779 4.289309 8 H 2.064746 3.037814 2.401448 3.627470 4.077329 9 C 3.789356 4.301535 4.404517 1.316248 2.093812 10 H 4.141585 4.839126 4.638639 2.074586 2.422290 11 C 2.513884 2.781463 3.491117 3.612822 4.502498 12 H 2.663498 2.502928 3.728989 4.302436 5.272100 13 H 3.258207 3.627096 4.140362 4.307501 5.114886 14 C 3.513593 3.742794 4.409323 2.492575 3.479389 15 H 4.472980 4.677303 5.392073 3.179474 4.093105 16 H 3.682316 3.639426 4.605176 2.582475 3.654747 6 7 8 9 10 6 H 0.000000 7 C 3.981732 0.000000 8 H 4.241428 1.075561 0.000000 9 C 2.090869 2.844892 2.814056 0.000000 10 H 3.042414 3.034532 2.633184 1.076722 0.000000 11 C 3.887564 1.510562 2.197862 2.580654 2.922591 12 H 4.334013 2.139591 3.061229 3.432722 3.936847 13 H 4.738640 2.124922 2.452485 3.095507 3.108754 14 C 2.737011 2.566634 2.992405 1.510496 2.212422 15 H 3.468924 3.424698 3.742806 2.135857 2.562789 16 H 2.373518 3.075289 3.711686 2.119545 3.068407 11 12 13 14 15 11 C 0.000000 12 H 1.084111 0.000000 13 H 1.085781 1.747621 0.000000 14 C 1.567750 2.171452 2.179553 0.000000 15 H 2.173045 2.674077 2.324248 1.086386 0.000000 16 H 2.173239 2.316043 2.998083 1.083865 1.749315 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 -2.127339 -0.985766 -0.271616 2 1 0 -2.424517 -0.718936 -1.269558 3 1 0 -2.485781 -1.928582 0.095879 4 6 0 2.100148 -1.013562 -0.200225 5 1 0 2.625971 -1.776195 0.342139 6 1 0 2.108018 -1.099482 -1.271433 7 6 0 -1.363575 -0.205380 0.461429 8 1 0 -1.091054 -0.521275 1.452779 9 6 0 1.475308 -0.028180 0.408961 10 1 0 1.483797 0.029016 1.484130 11 6 0 -0.800407 1.128051 0.029457 12 1 0 -1.337324 1.493925 -0.838387 13 1 0 -0.951804 1.846546 0.829310 14 6 0 0.726676 1.063053 -0.319296 15 1 0 1.174595 2.026278 -0.091696 16 1 0 0.833240 0.899402 -1.385422 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5450833 2.3000831 1.8416664 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 219.5192691003 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) = -231.685963108 A.U. after 12 cycles Convg = 0.3027D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17081 -11.16893 -11.16868 -11.16834 -11.15525 Alpha occ. eigenvalues -- -11.15308 -1.09660 -1.04723 -0.97450 -0.86657 Alpha occ. eigenvalues -- -0.77280 -0.73498 -0.65890 -0.62579 -0.60695 Alpha occ. eigenvalues -- -0.58477 -0.55960 -0.52445 -0.49494 -0.48051 Alpha occ. eigenvalues -- -0.45794 -0.35926 -0.35730 Alpha virt. eigenvalues -- 0.18217 0.20535 0.27614 0.28313 0.31244 Alpha virt. eigenvalues -- 0.31901 0.32826 0.33863 0.36000 0.37680 Alpha virt. eigenvalues -- 0.40295 0.41960 0.45516 0.47535 0.56154 Alpha virt. eigenvalues -- 0.59547 0.61969 0.84029 0.92762 0.93383 Alpha virt. eigenvalues -- 0.95354 0.96859 1.01530 1.02798 1.05419 Alpha virt. eigenvalues -- 1.09101 1.09794 1.10899 1.12273 1.13498 Alpha virt. eigenvalues -- 1.19237 1.19761 1.28370 1.30671 1.34473 Alpha virt. eigenvalues -- 1.34735 1.36306 1.38164 1.40520 1.41535 Alpha virt. eigenvalues -- 1.42868 1.45753 1.60127 1.65603 1.71883 Alpha virt. eigenvalues -- 1.75700 1.81782 1.96442 2.18895 2.25567 Alpha virt. eigenvalues -- 2.59156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.192937 0.399848 0.396794 -0.000187 0.000007 -0.000004 2 H 0.399848 0.473334 -0.021908 -0.000008 0.000000 0.000000 3 H 0.396794 -0.021908 0.467403 0.000004 0.000000 0.000000 4 C -0.000187 -0.000008 0.000004 5.185718 0.395498 0.400353 5 H 0.000007 0.000000 0.000000 0.395498 0.468542 -0.021714 6 H -0.000004 0.000000 0.000000 0.400353 -0.021714 0.468368 7 C 0.546320 -0.054963 -0.051144 0.000882 0.000030 0.000036 8 H -0.041927 0.002361 -0.002243 0.000086 0.000001 0.000002 9 C -0.000532 0.000018 0.000005 0.547984 -0.051127 -0.054988 10 H -0.000009 0.000001 -0.000001 -0.040355 -0.001969 0.002287 11 C -0.078548 -0.001773 0.002566 0.000659 -0.000072 0.000029 12 H 0.000687 0.002108 0.000036 -0.000053 0.000001 -0.000003 13 H 0.001811 0.000036 -0.000063 -0.000018 0.000001 0.000000 14 C 0.001560 0.000006 -0.000068 -0.082130 0.002736 -0.001953 15 H -0.000038 -0.000001 0.000000 0.000936 -0.000065 0.000082 16 H 0.000417 0.000012 -0.000001 0.001388 0.000087 0.002565 7 8 9 10 11 12 1 C 0.546320 -0.041927 -0.000532 -0.000009 -0.078548 0.000687 2 H -0.054963 0.002361 0.000018 0.000001 -0.001773 0.002108 3 H -0.051144 -0.002243 0.000005 -0.000001 0.002566 0.000036 4 C 0.000882 0.000086 0.547984 -0.040355 0.000659 -0.000053 5 H 0.000030 0.000001 -0.051127 -0.001969 -0.000072 0.000001 6 H 0.000036 0.000002 -0.054988 0.002287 0.000029 -0.000003 7 C 5.267908 0.400302 -0.014465 -0.000284 0.270337 -0.048009 8 H 0.400302 0.459160 0.001387 0.000543 -0.040955 0.002187 9 C -0.014465 0.001387 5.279075 0.398655 -0.071382 0.003208 10 H -0.000284 0.000543 0.398655 0.460707 0.000550 -0.000016 11 C 0.270337 -0.040955 -0.071382 0.000550 5.452082 0.392443 12 H -0.048009 0.002187 0.003208 -0.000016 0.392443 0.490043 13 H -0.049143 -0.001207 0.001542 0.000412 0.387921 -0.023795 14 C -0.076345 -0.000247 0.274424 -0.039581 0.232081 -0.038529 15 H 0.003712 -0.000010 -0.048929 -0.000448 -0.045100 0.000748 16 H 0.001746 -0.000002 -0.053037 0.002260 -0.040940 -0.003925 13 14 15 16 1 C 0.001811 0.001560 -0.000038 0.000417 2 H 0.000036 0.000006 -0.000001 0.000012 3 H -0.000063 -0.000068 0.000000 -0.000001 4 C -0.000018 -0.082130 0.000936 0.001388 5 H 0.000001 0.002736 -0.000065 0.000087 6 H 0.000000 -0.001953 0.000082 0.002565 7 C -0.049143 -0.076345 0.003712 0.001746 8 H -0.001207 -0.000247 -0.000010 -0.000002 9 C 0.001542 0.274424 -0.048929 -0.053037 10 H 0.000412 -0.039581 -0.000448 0.002260 11 C 0.387921 0.232081 -0.045100 -0.040940 12 H -0.023795 -0.038529 0.000748 -0.003925 13 H 0.511287 -0.045741 -0.003067 0.002657 14 C -0.045741 5.438929 0.384934 0.393827 15 H -0.003067 0.384934 0.509023 -0.023444 16 H 0.002657 0.393827 -0.023444 0.496183 Mulliken atomic charges: 1 1 C -0.419136 2 H 0.200928 3 H 0.208617 4 C -0.410758 5 H 0.208044 6 H 0.204941 7 C -0.196920 8 H 0.220561 9 C -0.211836 10 H 0.217248 11 C -0.459897 12 H 0.222869 13 H 0.217367 14 C -0.443903 15 H 0.221667 16 H 0.220207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009591 4 C 0.002227 7 C 0.023642 9 C 0.005412 11 C -0.019661 14 C -0.002029 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 718.9000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0706 Y= 0.3264 Z= 0.0736 Tot= 0.3420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7948 YY= -38.0717 ZZ= -36.5960 XY= -0.2858 XZ= 0.9945 YZ= -0.2592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9740 YY= 0.7492 ZZ= 2.2248 XY= -0.2858 XZ= 0.9945 YZ= -0.2592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3128 YYY= 0.0090 ZZZ= -0.1903 XYY= 0.0830 XXY= -6.9205 XXZ= -3.3343 XZZ= 0.6227 YZZ= -0.4253 YYZ= 1.3188 XYZ= 0.6316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -677.6672 YYYY= -258.4756 ZZZZ= -94.8908 XXXY= -4.0186 XXXZ= 11.6290 YYYX= 2.5332 YYYZ= -1.1615 ZZZX= 1.9757 ZZZY= -0.0653 XXYY= -133.7366 XXZZ= -116.0465 YYZZ= -60.3430 XXYZ= -0.8324 YYXZ= -0.0319 ZZXY= -2.0780 N-N= 2.195192691003D+02 E-N=-9.773026193928D+02 KE= 2.312685363523D+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 -0.000841158 -0.000939700 0.001263922 2 1 -0.000149179 -0.000260379 -0.000129910 3 1 -0.000019897 -0.000050723 0.000283763 4 6 0.000370162 -0.000062753 -0.001332215 5 1 0.000092842 -0.000203520 -0.000127015 6 1 -0.000113839 0.000194733 -0.000325257 7 6 0.000230582 0.000998386 0.000238930 8 1 0.000100506 0.000259876 0.000272889 9 6 0.000913990 -0.001193305 0.000191891 10 1 0.000207896 -0.000323148 0.000230291 11 6 0.000121003 -0.000247540 -0.001996409 12 1 0.000013397 -0.000178911 -0.000608259 13 1 0.000317345 0.000380540 -0.000170849 14 6 -0.000726785 0.000974180 0.001886917 15 1 -0.000163549 0.000333099 0.000554584 16 1 -0.000353317 0.000319167 -0.000233273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996409 RMS 0.000641866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003655328 RMS 0.001177068 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00626 0.00627 0.01694 0.01702 Eigenvalues --- 0.03197 0.03197 0.03211 0.03211 0.03936 Eigenvalues --- 0.04023 0.05372 0.05388 0.09362 0.09507 Eigenvalues --- 0.12853 0.12948 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21976 0.22000 Eigenvalues --- 0.22000 0.22003 0.26196 0.31294 0.31301 Eigenvalues --- 0.35234 0.35305 0.35502 0.35531 0.36393 Eigenvalues --- 0.36536 0.36618 0.36645 0.36789 0.36800 Eigenvalues --- 0.62875 0.63148 RFO step: Lambda=-3.74844372D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16251692 RMS(Int)= 0.01614144 Iteration 2 RMS(Cart)= 0.03791207 RMS(Int)= 0.00038321 Iteration 3 RMS(Cart)= 0.00072782 RMS(Int)= 0.00007727 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 -0.00004 0.00000 -0.00010 -0.00010 2.03116 R2 2.02865 -0.00015 0.00000 -0.00040 -0.00040 2.02825 R3 2.48532 0.00055 0.00000 0.00086 0.00086 2.48619 R4 2.02849 -0.00002 0.00000 -0.00006 -0.00006 2.02843 R5 2.03085 -0.00030 0.00000 -0.00080 -0.00080 2.03004 R6 2.48735 -0.00060 0.00000 -0.00094 -0.00094 2.48641 R7 2.03252 -0.00018 0.00000 -0.00048 -0.00048 2.03204 R8 2.85455 -0.00037 0.00000 -0.00118 -0.00118 2.85337 R9 2.03471 -0.00019 0.00000 -0.00053 -0.00053 2.03418 R10 2.85442 0.00034 0.00000 0.00108 0.00108 2.85551 R11 2.04867 -0.00046 0.00000 -0.00129 -0.00129 2.04738 R12 2.05183 -0.00020 0.00000 -0.00057 -0.00057 2.05126 R13 2.96262 0.00039 0.00000 0.00145 0.00145 2.96407 R14 2.05297 -0.00046 0.00000 -0.00128 -0.00128 2.05169 R15 2.04821 -0.00020 0.00000 -0.00056 -0.00056 2.04765 A1 2.03032 -0.00006 0.00000 -0.00038 -0.00039 2.02993 A2 2.13026 -0.00037 0.00000 -0.00224 -0.00225 2.12801 A3 2.12260 0.00043 0.00000 0.00264 0.00264 2.12524 A4 2.03001 0.00002 0.00000 0.00014 0.00014 2.03015 A5 2.13007 -0.00034 0.00000 -0.00209 -0.00209 2.12797 A6 2.12311 0.00032 0.00000 0.00195 0.00195 2.12506 A7 2.07899 0.00164 0.00000 0.00710 0.00707 2.08607 A8 2.19064 -0.00366 0.00000 -0.01631 -0.01633 2.17431 A9 2.01349 0.00201 0.00000 0.00934 0.00932 2.02281 A10 2.09229 -0.00151 0.00000 -0.00645 -0.00647 2.08582 A11 2.15672 0.00339 0.00000 0.01513 0.01510 2.17183 A12 2.03417 -0.00188 0.00000 -0.00871 -0.00874 2.02543 A13 1.92004 -0.00241 0.00000 -0.02378 -0.02370 1.89634 A14 1.89810 0.00081 0.00000 0.01779 0.01769 1.91579 A15 1.97161 0.00257 0.00000 0.01242 0.01230 1.98391 A16 1.87268 0.00033 0.00000 -0.00173 -0.00164 1.87105 A17 1.89476 -0.00001 0.00000 -0.00471 -0.00469 1.89007 A18 1.90406 -0.00140 0.00000 -0.00060 -0.00084 1.90322 A19 1.98828 0.00111 0.00000 0.00531 0.00508 1.99336 A20 1.91259 -0.00179 0.00000 -0.02360 -0.02361 1.88898 A21 1.89276 0.00127 0.00000 0.02294 0.02281 1.91557 A22 1.89467 -0.00017 0.00000 -0.01049 -0.01060 1.88407 A23 1.89741 -0.00060 0.00000 0.00655 0.00629 1.90370 A24 1.87487 0.00014 0.00000 -0.00075 -0.00058 1.87429 D1 -3.13666 -0.00039 0.00000 -0.01387 -0.01387 3.13266 D2 -0.00754 -0.00010 0.00000 0.00003 0.00003 -0.00751 D3 0.00143 -0.00018 0.00000 -0.00809 -0.00809 -0.00666 D4 3.13055 0.00010 0.00000 0.00581 0.00581 3.13636 D5 0.00129 -0.00001 0.00000 0.00276 0.00276 0.00406 D6 3.14042 -0.00030 0.00000 -0.01152 -0.01152 3.12890 D7 3.13905 -0.00004 0.00000 0.00187 0.00187 3.14092 D8 -0.00501 -0.00034 0.00000 -0.01241 -0.01241 -0.01742 D9 0.29260 -0.00049 0.00000 -0.06211 -0.06207 0.23053 D10 2.33892 -0.00099 0.00000 -0.06733 -0.06746 2.27146 D11 -1.82770 -0.00051 0.00000 -0.04747 -0.04737 -1.87507 D12 -2.86105 -0.00021 0.00000 -0.04867 -0.04863 -2.90968 D13 -0.81473 -0.00071 0.00000 -0.05389 -0.05402 -0.86875 D14 1.30184 -0.00023 0.00000 -0.03403 -0.03393 1.26791 D15 2.08135 0.00060 0.00000 0.01638 0.01643 2.09778 D16 -2.07559 -0.00017 0.00000 -0.01105 -0.01095 -2.08654 D17 -0.03391 -0.00027 0.00000 -0.01200 -0.01215 -0.04606 D18 -1.06263 0.00031 0.00000 0.00254 0.00259 -1.06003 D19 1.06361 -0.00046 0.00000 -0.02489 -0.02479 1.03883 D20 3.10530 -0.00056 0.00000 -0.02584 -0.02599 3.07931 D21 -0.47362 -0.00364 0.00000 -0.27503 -0.27505 -0.74866 D22 -2.60973 -0.00197 0.00000 -0.24051 -0.24053 -2.85027 D23 1.63905 -0.00172 0.00000 -0.23745 -0.23744 1.40161 D24 -2.60813 -0.00227 0.00000 -0.24965 -0.24965 -2.85778 D25 1.53894 -0.00060 0.00000 -0.21513 -0.21514 1.32380 D26 -0.49546 -0.00035 0.00000 -0.21207 -0.21204 -0.70751 D27 1.63957 -0.00189 0.00000 -0.24465 -0.24465 1.39491 D28 -0.49655 -0.00023 0.00000 -0.21013 -0.21014 -0.70669 D29 -2.53095 0.00002 0.00000 -0.20707 -0.20705 -2.73799 Item Value Threshold Converged? Maximum Force 0.003655 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.475551 0.001800 NO RMS Displacement 0.195302 0.001200 NO Predicted change in Energy=-2.837205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269640 0.908441 0.355847 2 1 0 -2.618926 0.532562 1.300304 3 1 0 -2.674598 1.850840 0.039813 4 6 0 2.200238 0.997623 -0.027403 5 1 0 2.790134 1.602567 -0.689411 6 1 0 2.159976 1.314260 0.998335 7 6 0 -1.395984 0.249949 -0.374909 8 1 0 -1.079248 0.658078 -1.317989 9 6 0 1.556985 -0.070224 -0.448267 10 1 0 1.622054 -0.354309 -1.484507 11 6 0 -0.781570 -1.074453 0.010270 12 1 0 -1.341448 -1.487732 0.840663 13 1 0 -0.868880 -1.773630 -0.815439 14 6 0 0.724608 -0.969975 0.435432 15 1 0 1.151542 -1.967678 0.402537 16 1 0 0.779830 -0.627800 1.462072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074842 0.000000 3 H 1.073305 1.824773 0.000000 4 C 4.487164 5.020301 4.949397 0.000000 5 H 5.213031 5.861894 5.518760 1.073401 0.000000 6 H 4.494327 4.851818 4.957801 1.074253 1.824475 7 C 1.315633 2.093274 2.090384 3.689524 4.410450 8 H 2.069164 3.040036 2.410696 3.540611 4.032280 9 C 4.030812 4.567174 4.672794 1.315750 2.092137 10 H 4.486281 5.150497 5.064332 2.070065 2.413701 11 C 2.503127 2.760898 3.484504 3.631267 4.518082 12 H 2.615002 2.434093 3.683031 4.412943 5.381547 13 H 3.244618 3.585742 4.138703 4.209552 4.980258 14 C 3.535577 3.766276 4.434875 2.502627 3.485634 15 H 4.469757 4.612333 5.417749 3.174527 4.077252 16 H 3.589295 3.595018 4.483253 2.622612 3.693879 6 7 8 9 10 6 H 0.000000 7 C 3.957702 0.000000 8 H 4.035901 1.075310 0.000000 9 C 2.091185 2.971181 2.869941 0.000000 10 H 3.039406 3.271832 2.889582 1.076444 0.000000 11 C 3.915982 1.509936 2.203303 2.586034 2.920680 12 H 4.487314 2.121350 3.055001 3.474418 3.933625 13 H 4.690289 2.137002 2.491990 2.986842 2.943956 14 C 2.755880 2.577164 2.996487 1.511068 2.206948 15 H 3.484685 3.465859 3.851133 2.118628 2.526910 16 H 2.427231 2.979784 3.583070 2.136412 3.076762 11 12 13 14 15 11 C 0.000000 12 H 1.083428 0.000000 13 H 1.085480 1.745776 0.000000 14 C 1.568519 2.168149 2.179390 0.000000 15 H 2.165329 2.576296 2.367113 1.085710 0.000000 16 H 2.178348 2.371804 3.036153 1.083569 1.748158 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 -2.295810 -0.877110 -0.263041 2 1 0 -2.704105 -0.430420 -1.151325 3 1 0 -2.684901 -1.840259 0.007027 4 6 0 2.188960 -1.000197 -0.183496 5 1 0 2.817368 -1.654192 0.390597 6 1 0 2.079418 -1.238241 -1.225300 7 6 0 -1.371981 -0.276825 0.456048 8 1 0 -0.996454 -0.755530 1.342677 9 6 0 1.581334 0.033473 0.358276 10 1 0 1.716119 0.238234 1.406434 11 6 0 -0.776091 1.072222 0.132179 12 1 0 -1.386791 1.547814 -0.625893 13 1 0 -0.804640 1.706996 1.012244 14 6 0 0.698213 0.998489 -0.398143 15 1 0 1.132507 1.990347 -0.318319 16 1 0 0.683731 0.734939 -1.449074 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0038966 2.1094854 1.7541882 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 218.1151974949 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) = -231.689187852 A.U. after 13 cycles Convg = 0.3577D-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 -0.000551780 -0.000296957 0.000422670 2 1 0.000111669 0.000056087 0.000111075 3 1 -0.000105672 -0.000006827 0.000055226 4 6 -0.000227961 0.000615283 -0.000097137 5 1 0.000093763 -0.000136452 -0.000076417 6 1 0.000011872 0.000050431 0.000048065 7 6 0.001963791 0.000267682 -0.000677624 8 1 0.000845718 0.000675337 0.000784099 9 6 -0.001399097 -0.000837789 -0.000045977 10 1 -0.000541056 -0.000581193 -0.000461915 11 6 0.002389723 0.000280069 0.001285763 12 1 0.000901893 -0.002214736 0.000465372 13 1 0.000623170 0.001143117 -0.001366965 14 6 -0.002616619 0.000381607 -0.001119249 15 1 -0.000881417 -0.001345578 0.001410326 16 1 -0.000617996 0.001949920 -0.000737312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616619 RMS 0.000971048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006219178 RMS 0.001299434 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.22D-03 DEPred=-2.84D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 7.16D-01 DXNew= 5.0454D-01 2.1486D+00 Trust test= 1.14D+00 RLast= 7.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.00598 0.00627 0.01697 0.01750 Eigenvalues --- 0.03194 0.03197 0.03211 0.03217 0.03907 Eigenvalues --- 0.04281 0.05376 0.05592 0.09513 0.09683 Eigenvalues --- 0.12955 0.13008 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20752 0.22000 Eigenvalues --- 0.22000 0.24379 0.30998 0.31287 0.34348 Eigenvalues --- 0.35296 0.35399 0.35530 0.36254 0.36534 Eigenvalues --- 0.36615 0.36627 0.36785 0.36799 0.38549 Eigenvalues --- 0.62952 0.63137 RFO step: Lambda=-2.22867228D-03 EMin= 9.48150497D-04 Quartic linear search produced a step of 0.92856. Iteration 1 RMS(Cart)= 0.16495537 RMS(Int)= 0.06096109 Iteration 2 RMS(Cart)= 0.11854286 RMS(Int)= 0.00388600 Iteration 3 RMS(Cart)= 0.00657791 RMS(Int)= 0.00010005 Iteration 4 RMS(Cart)= 0.00002252 RMS(Int)= 0.00009941 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 0.00004 -0.00010 0.00016 0.00007 2.03122 R2 2.02825 0.00002 -0.00037 0.00010 -0.00027 2.02798 R3 2.48619 0.00057 0.00080 0.00115 0.00195 2.48814 R4 2.02843 0.00002 -0.00006 0.00009 0.00003 2.02846 R5 2.03004 0.00006 -0.00074 0.00029 -0.00045 2.02959 R6 2.48641 0.00033 -0.00087 0.00079 -0.00008 2.48632 R7 2.03204 -0.00018 -0.00044 -0.00064 -0.00108 2.03096 R8 2.85337 -0.00049 -0.00110 -0.00201 -0.00311 2.85025 R9 2.03418 0.00057 -0.00049 0.00216 0.00167 2.03585 R10 2.85551 -0.00130 0.00100 -0.00571 -0.00471 2.85080 R11 2.04738 0.00074 -0.00120 0.00293 0.00173 2.04911 R12 2.05126 0.00025 -0.00053 0.00102 0.00050 2.05176 R13 2.96407 -0.00622 0.00135 -0.03230 -0.03095 2.93312 R14 2.05169 0.00085 -0.00119 0.00338 0.00219 2.05388 R15 2.04765 -0.00011 -0.00052 -0.00039 -0.00091 2.04674 A1 2.02993 -0.00006 -0.00036 -0.00051 -0.00087 2.02906 A2 2.12801 -0.00008 -0.00208 -0.00045 -0.00254 2.12547 A3 2.12524 0.00015 0.00245 0.00096 0.00341 2.12865 A4 2.03015 0.00006 0.00013 0.00046 0.00059 2.03074 A5 2.12797 -0.00018 -0.00194 -0.00134 -0.00329 2.12468 A6 2.12506 0.00013 0.00181 0.00089 0.00270 2.12776 A7 2.08607 0.00045 0.00657 0.00180 0.00831 2.09438 A8 2.17431 -0.00119 -0.01517 -0.00576 -0.02099 2.15332 A9 2.02281 0.00074 0.00865 0.00399 0.01258 2.03540 A10 2.08582 0.00023 -0.00601 0.00375 -0.00229 2.08353 A11 2.17183 0.00095 0.01403 0.00447 0.01847 2.19030 A12 2.02543 -0.00118 -0.00812 -0.00798 -0.01612 2.00931 A13 1.89634 0.00193 -0.02201 0.02217 0.00009 1.89643 A14 1.91579 0.00147 0.01643 0.00326 0.01953 1.93532 A15 1.98391 -0.00416 0.01142 -0.02976 -0.01847 1.96544 A16 1.87105 -0.00030 -0.00152 0.00887 0.00736 1.87841 A17 1.89007 0.00063 -0.00435 0.00332 -0.00107 1.88901 A18 1.90322 0.00062 -0.00078 -0.00558 -0.00650 1.89672 A19 1.99336 -0.00414 0.00472 -0.02956 -0.02519 1.96817 A20 1.88898 0.00167 -0.02193 0.01669 -0.00566 1.88332 A21 1.91557 0.00153 0.02118 0.00491 0.02602 1.94159 A22 1.88407 0.00059 -0.00984 0.00205 -0.00819 1.87589 A23 1.90370 0.00072 0.00584 -0.00312 0.00267 1.90637 A24 1.87429 -0.00017 -0.00054 0.01155 0.01115 1.88543 D1 3.13266 0.00032 -0.01288 0.02159 0.00870 3.14136 D2 -0.00751 -0.00004 0.00003 -0.00789 -0.00786 -0.01537 D3 -0.00666 0.00023 -0.00751 0.01690 0.00938 0.00272 D4 3.13636 -0.00013 0.00540 -0.01259 -0.00719 3.12917 D5 0.00406 -0.00022 0.00257 -0.01303 -0.01047 -0.00641 D6 3.12890 -0.00002 -0.01070 0.00528 -0.00541 3.12349 D7 3.14092 -0.00011 0.00174 -0.00848 -0.00675 3.13418 D8 -0.01742 0.00009 -0.01153 0.00983 -0.00169 -0.01911 D9 0.23053 -0.00097 -0.05764 -0.03687 -0.09449 0.13604 D10 2.27146 0.00061 -0.06264 -0.01165 -0.07432 2.19714 D11 -1.87507 -0.00042 -0.04399 -0.03742 -0.08138 -1.95645 D12 -2.90968 -0.00132 -0.04515 -0.06539 -0.11054 -3.02022 D13 -0.86875 0.00026 -0.05016 -0.04017 -0.09036 -0.95911 D14 1.26791 -0.00077 -0.03151 -0.06594 -0.09743 1.17048 D15 2.09778 -0.00023 0.01526 -0.02314 -0.00796 2.08982 D16 -2.08654 -0.00096 -0.01017 -0.02766 -0.03770 -2.12424 D17 -0.04606 0.00063 -0.01128 -0.00161 -0.01292 -0.05898 D18 -1.06003 -0.00002 0.00241 -0.00531 -0.00299 -1.06303 D19 1.03883 -0.00075 -0.02302 -0.00983 -0.03273 1.00610 D20 3.07931 0.00083 -0.02413 0.01622 -0.00795 3.07136 D21 -0.74866 -0.00086 -0.25540 -0.12823 -0.38357 -1.13223 D22 -2.85027 -0.00074 -0.22335 -0.13196 -0.35543 3.07749 D23 1.40161 -0.00124 -0.22047 -0.14511 -0.36556 1.03605 D24 -2.85778 -0.00106 -0.23181 -0.13946 -0.37123 3.05417 D25 1.32380 -0.00094 -0.19977 -0.14320 -0.34309 0.98071 D26 -0.70751 -0.00145 -0.19689 -0.15635 -0.35322 -1.06072 D27 1.39491 -0.00138 -0.22718 -0.14880 -0.37588 1.01903 D28 -0.70669 -0.00127 -0.19513 -0.15254 -0.34774 -1.05443 D29 -2.73799 -0.00177 -0.19225 -0.16569 -0.35787 -3.09586 Item Value Threshold Converged? Maximum Force 0.006219 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.677000 0.001800 NO RMS Displacement 0.273693 0.001200 NO Predicted change in Energy=-3.949378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428452 0.787525 0.439895 2 1 0 -2.879692 0.174309 1.198651 3 1 0 -2.865841 1.755961 0.289888 4 6 0 2.308280 0.923044 -0.178622 5 1 0 2.989985 1.350673 -0.888999 6 1 0 2.196783 1.448777 0.751260 7 6 0 -1.398839 0.370678 -0.267029 8 1 0 -0.970056 1.007689 -1.018978 9 6 0 1.645569 -0.184192 -0.435379 10 1 0 1.783441 -0.674580 -1.384664 11 6 0 -0.749708 -0.976806 -0.072476 12 1 0 -1.351819 -1.555266 0.619363 13 1 0 -0.707137 -1.524761 -1.008836 14 6 0 0.686512 -0.869355 0.506198 15 1 0 1.047618 -1.880747 0.673444 16 1 0 0.648429 -0.364431 1.463635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074878 0.000000 3 H 1.073163 1.824189 0.000000 4 C 4.778866 5.419644 5.261633 0.000000 5 H 5.607366 6.339970 5.987047 1.073417 0.000000 6 H 4.682627 5.253097 5.092876 1.074014 1.824621 7 C 1.316665 2.092775 2.093146 3.749087 4.539714 8 H 2.074536 3.042879 2.422198 3.385388 3.976991 9 C 4.278783 4.824579 4.964174 1.315706 2.090224 10 H 4.817344 5.398049 5.507039 2.069395 2.408958 11 C 2.488688 2.734531 3.475247 3.601664 4.479862 12 H 2.584573 2.379370 3.655823 4.491673 5.437913 13 H 3.226207 3.532681 4.136402 3.971618 4.685210 14 C 3.528832 3.779754 4.422476 2.512331 3.490141 15 H 4.388313 4.463504 5.356111 3.190068 4.081188 16 H 3.441256 3.578840 4.268939 2.666403 3.736221 6 7 8 9 10 6 H 0.000000 7 C 3.889435 0.000000 8 H 3.654746 1.074739 0.000000 9 C 2.092495 3.099135 2.933029 0.000000 10 H 3.040011 3.531087 3.247384 1.077326 0.000000 11 C 3.904331 1.508289 2.209669 2.548977 2.868801 12 H 4.651263 2.120651 3.065720 3.460731 3.823818 13 H 4.513603 2.149749 2.546082 2.767888 2.658389 14 C 2.777536 2.546420 2.931498 1.508578 2.194664 15 H 3.523118 3.455222 3.908755 2.113134 2.496414 16 H 2.488493 2.779728 3.265819 2.152447 3.081761 11 12 13 14 15 11 C 0.000000 12 H 1.084341 0.000000 13 H 1.085743 1.751450 0.000000 14 C 1.552140 2.153619 2.160358 0.000000 15 H 2.145668 2.422017 2.456819 1.086868 0.000000 16 H 2.165508 2.476263 3.049105 1.083090 1.755839 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 -2.481395 -0.719259 -0.226848 2 1 0 -2.999115 -0.034804 -0.874034 3 1 0 -2.919576 -1.692754 -0.117370 4 6 0 2.290673 -0.959636 -0.142345 5 1 0 3.036019 -1.457264 0.448458 6 1 0 2.069285 -1.397250 -1.097849 7 6 0 -1.373560 -0.379261 0.398219 8 1 0 -0.879375 -1.086558 1.038982 9 6 0 1.681876 0.126396 0.283075 10 1 0 1.930854 0.526774 1.251754 11 6 0 -0.722049 0.973551 0.255503 12 1 0 -1.383243 1.618861 -0.312117 13 1 0 -0.568028 1.433418 1.226913 14 6 0 0.641187 0.904418 -0.483381 15 1 0 1.002555 1.923048 -0.597776 16 1 0 0.490229 0.489274 -1.472295 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8456573 1.9416830 1.6764274 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 217.6317766157 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) = -231.692135156 A.U. after 13 cycles Convg = 0.4590D-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 -0.000085953 0.000878748 -0.000734321 2 1 -0.000109374 0.000122749 -0.000046358 3 1 0.000048421 0.000268503 -0.000006635 4 6 -0.000372958 0.000861637 0.000236666 5 1 -0.000216404 0.000274291 -0.000118346 6 1 0.000220116 -0.000196301 0.000487655 7 6 -0.000515536 -0.000658150 0.000273564 8 1 0.000885854 -0.000070607 0.000364777 9 6 -0.000544065 0.000345092 -0.000470861 10 1 -0.000158068 -0.000351341 -0.000010809 11 6 0.000042915 -0.000251609 0.002366540 12 1 -0.000012216 -0.001512807 -0.000729342 13 1 -0.000665593 0.001146297 -0.001185474 14 6 0.000681980 -0.001949829 -0.001698317 15 1 -0.000022026 -0.000288228 0.001950401 16 1 0.000822907 0.001381555 -0.000679139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002366540 RMS 0.000804122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003194564 RMS 0.000985204 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.95D-03 DEPred=-3.95D-03 R= 7.46D-01 SS= 1.41D+00 RLast= 1.11D+00 DXNew= 8.4853D-01 3.3360D+00 Trust test= 7.46D-01 RLast= 1.11D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00584 0.00627 0.01702 0.01746 Eigenvalues --- 0.03196 0.03205 0.03212 0.03222 0.04044 Eigenvalues --- 0.04773 0.05447 0.05580 0.09275 0.09539 Eigenvalues --- 0.12819 0.12904 0.15934 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16028 0.20571 0.21996 Eigenvalues --- 0.22094 0.24855 0.30645 0.31293 0.32546 Eigenvalues --- 0.35293 0.35364 0.35529 0.35889 0.36517 Eigenvalues --- 0.36536 0.36620 0.36708 0.36798 0.36808 Eigenvalues --- 0.62936 0.63119 RFO step: Lambda=-6.24723196D-04 EMin= 2.69290502D-03 Quartic linear search produced a step of 0.09900. Iteration 1 RMS(Cart)= 0.05296082 RMS(Int)= 0.00152742 Iteration 2 RMS(Cart)= 0.00192163 RMS(Int)= 0.00005125 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00005124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03122 -0.00006 0.00001 -0.00022 -0.00021 2.03101 R2 2.02798 0.00022 -0.00003 0.00055 0.00052 2.02851 R3 2.48814 0.00009 0.00019 0.00012 0.00031 2.48844 R4 2.02846 0.00005 0.00000 0.00012 0.00012 2.02858 R5 2.02959 0.00030 -0.00004 0.00066 0.00062 2.03021 R6 2.48632 0.00072 -0.00001 0.00088 0.00088 2.48720 R7 2.03096 0.00006 -0.00011 0.00019 0.00009 2.03105 R8 2.85025 0.00041 -0.00031 0.00155 0.00124 2.85149 R9 2.03585 0.00015 0.00016 -0.00010 0.00007 2.03592 R10 2.85080 -0.00033 -0.00047 0.00021 -0.00026 2.85054 R11 2.04911 0.00035 0.00017 0.00021 0.00038 2.04948 R12 2.05176 0.00042 0.00005 0.00095 0.00100 2.05276 R13 2.93312 0.00027 -0.00306 0.00784 0.00478 2.93790 R14 2.05388 0.00056 0.00022 0.00078 0.00099 2.05488 R15 2.04674 0.00001 -0.00009 0.00000 -0.00009 2.04666 A1 2.02906 -0.00004 -0.00009 -0.00027 -0.00036 2.02871 A2 2.12547 0.00027 -0.00025 0.00140 0.00115 2.12662 A3 2.12865 -0.00022 0.00034 -0.00113 -0.00079 2.12785 A4 2.03074 0.00004 0.00006 0.00019 0.00025 2.03099 A5 2.12468 0.00021 -0.00033 0.00124 0.00092 2.12560 A6 2.12776 -0.00025 0.00027 -0.00143 -0.00117 2.12659 A7 2.09438 -0.00101 0.00082 -0.00278 -0.00197 2.09241 A8 2.15332 0.00319 -0.00208 0.01330 0.01121 2.16453 A9 2.03540 -0.00218 0.00125 -0.01060 -0.00937 2.02602 A10 2.08353 0.00101 -0.00023 0.00352 0.00328 2.08680 A11 2.19030 -0.00130 0.00183 -0.00404 -0.00224 2.18806 A12 2.00931 0.00030 -0.00160 0.00063 -0.00099 2.00832 A13 1.89643 0.00183 0.00001 0.01325 0.01326 1.90970 A14 1.93532 -0.00047 0.00193 -0.01792 -0.01609 1.91923 A15 1.96544 -0.00319 -0.00183 -0.00795 -0.00991 1.95553 A16 1.87841 -0.00066 0.00073 -0.00250 -0.00173 1.87668 A17 1.88901 0.00131 -0.00011 0.01739 0.01726 1.90627 A18 1.89672 0.00131 -0.00064 -0.00119 -0.00203 1.89469 A19 1.96817 -0.00264 -0.00249 -0.00665 -0.00927 1.95890 A20 1.88332 0.00168 -0.00056 0.01477 0.01419 1.89751 A21 1.94159 -0.00059 0.00258 -0.01800 -0.01552 1.92608 A22 1.87589 0.00119 -0.00081 0.01681 0.01595 1.89184 A23 1.90637 0.00111 0.00026 -0.00195 -0.00186 1.90451 A24 1.88543 -0.00061 0.00110 -0.00341 -0.00226 1.88317 D1 3.14136 0.00009 0.00086 -0.00094 -0.00007 3.14129 D2 -0.01537 -0.00018 -0.00078 -0.00787 -0.00865 -0.02402 D3 0.00272 0.00003 0.00093 -0.00091 0.00002 0.00274 D4 3.12917 -0.00025 -0.00071 -0.00783 -0.00855 3.12062 D5 -0.00641 0.00015 -0.00104 0.00415 0.00310 -0.00331 D6 3.12349 0.00046 -0.00054 0.01603 0.01550 3.13899 D7 3.13418 0.00024 -0.00067 0.00598 0.00530 3.13948 D8 -0.01911 0.00055 -0.00017 0.01786 0.01770 -0.00141 D9 0.13604 0.00012 -0.00935 -0.02773 -0.03707 0.09897 D10 2.19714 0.00016 -0.00736 -0.03317 -0.04063 2.15652 D11 -1.95645 -0.00075 -0.00806 -0.05345 -0.06145 -2.01790 D12 -3.02022 -0.00014 -0.01094 -0.03438 -0.04529 -3.06551 D13 -0.95911 -0.00010 -0.00895 -0.03983 -0.04885 -1.00797 D14 1.17048 -0.00101 -0.00965 -0.06010 -0.06968 1.10080 D15 2.08982 -0.00086 -0.00079 -0.02939 -0.03012 2.05970 D16 -2.12424 0.00014 -0.00373 -0.00290 -0.00660 -2.13083 D17 -0.05898 0.00009 -0.00128 -0.00834 -0.00970 -0.06868 D18 -1.06303 -0.00055 -0.00030 -0.01794 -0.01819 -1.08122 D19 1.00610 0.00045 -0.00324 0.00855 0.00534 1.01144 D20 3.07136 0.00039 -0.00079 0.00311 0.00223 3.07359 D21 -1.13223 0.00184 -0.03797 -0.00230 -0.04028 -1.17252 D22 3.07749 0.00055 -0.03519 -0.02757 -0.06277 3.01472 D23 1.03605 0.00003 -0.03619 -0.03176 -0.06795 0.96810 D24 3.05417 0.00066 -0.03675 -0.02559 -0.06235 2.99183 D25 0.98071 -0.00064 -0.03397 -0.05086 -0.08484 0.89587 D26 -1.06072 -0.00116 -0.03497 -0.05506 -0.09002 -1.15074 D27 1.01903 0.00002 -0.03721 -0.03143 -0.06864 0.95040 D28 -1.05443 -0.00127 -0.03443 -0.05670 -0.09113 -1.14555 D29 -3.09586 -0.00179 -0.03543 -0.06089 -0.09631 3.09102 Item Value Threshold Converged? Maximum Force 0.003195 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.201827 0.001800 NO RMS Displacement 0.053028 0.001200 NO Predicted change in Energy=-3.851288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453660 0.777173 0.437527 2 1 0 -2.958432 0.130480 1.131871 3 1 0 -2.871473 1.758069 0.312831 4 6 0 2.301374 0.915334 -0.210031 5 1 0 2.975398 1.336124 -0.931825 6 1 0 2.184545 1.460501 0.708313 7 6 0 -1.384888 0.386313 -0.225038 8 1 0 -0.904972 1.059130 -0.912176 9 6 0 1.654585 -0.208091 -0.437804 10 1 0 1.797840 -0.723780 -1.372819 11 6 0 -0.743182 -0.970261 -0.067449 12 1 0 -1.353302 -1.583986 0.586250 13 1 0 -0.690941 -1.469968 -1.030544 14 6 0 0.693919 -0.871556 0.517356 15 1 0 1.049039 -1.877777 0.726721 16 1 0 0.659222 -0.329186 1.454168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074764 0.000000 3 H 1.073441 1.824125 0.000000 4 C 4.800913 5.484729 5.267061 0.000000 5 H 5.626920 6.397090 5.992755 1.073480 0.000000 6 H 4.696084 5.329030 5.080184 1.074342 1.825095 7 C 1.316828 2.093488 2.093073 3.724059 4.518162 8 H 2.073555 3.042567 2.419975 3.285474 3.890294 9 C 4.314467 4.884510 4.991437 1.316169 2.091221 10 H 4.858545 5.442917 5.550087 2.071791 2.413363 11 C 2.496850 2.749061 3.481095 3.584009 4.460313 12 H 2.609210 2.411128 3.680888 4.498591 5.437760 13 H 3.211238 3.518379 4.120631 3.913675 4.618001 14 C 3.554143 3.836844 4.434950 2.511172 3.489860 15 H 4.404689 4.500785 5.362937 3.201144 4.097657 16 H 3.456533 3.660954 4.257357 2.648595 3.718991 6 7 8 9 10 6 H 0.000000 7 C 3.842639 0.000000 8 H 3.511722 1.074784 0.000000 9 C 2.092520 3.104349 2.895205 0.000000 10 H 3.041666 3.560824 3.270498 1.077362 0.000000 11 C 3.883554 1.508945 2.204126 2.543099 2.867321 12 H 4.669064 2.131024 3.071212 3.462536 3.808884 13 H 4.458664 2.139201 2.540897 2.728583 2.620682 14 C 2.774332 2.540634 2.885752 1.508442 2.193910 15 H 3.526161 3.457737 3.889674 2.123830 2.510075 16 H 2.466960 2.740448 3.158118 2.141255 3.073111 11 12 13 14 15 11 C 0.000000 12 H 1.084540 0.000000 13 H 1.086272 1.750927 0.000000 14 C 1.554670 2.168735 2.161464 0.000000 15 H 2.160172 2.424311 2.506355 1.087393 0.000000 16 H 2.166341 2.525481 3.049281 1.083045 1.754785 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 -2.511046 -0.698258 -0.206472 2 1 0 -3.075406 0.022041 -0.770197 3 1 0 -2.936571 -1.680883 -0.131285 4 6 0 2.281815 -0.966474 -0.133584 5 1 0 3.023127 -1.467142 0.459836 6 1 0 2.046881 -1.414600 -1.081318 7 6 0 -1.363914 -0.390954 0.362463 8 1 0 -0.825725 -1.136175 0.919384 9 6 0 1.694023 0.137057 0.277539 10 1 0 1.956360 0.553813 1.235768 11 6 0 -0.710281 0.965630 0.265735 12 1 0 -1.375447 1.650485 -0.248808 13 1 0 -0.535522 1.364909 1.260734 14 6 0 0.647489 0.906619 -0.489232 15 1 0 1.001706 1.923837 -0.638304 16 1 0 0.492080 0.462006 -1.464503 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9289709 1.9346399 1.6677017 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 217.6046859241 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) = -231.692568246 A.U. after 11 cycles Convg = 0.4175D-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 0.000130050 0.000066030 -0.000623284 2 1 0.000064678 0.000106903 0.000224131 3 1 -0.000026025 -0.000034220 -0.000271111 4 6 -0.000317469 0.000266565 0.000273258 5 1 -0.000044693 0.000021598 0.000020233 6 1 0.000021365 -0.000056258 0.000143956 7 6 -0.000310917 -0.000022541 0.001218758 8 1 0.000655740 -0.000090207 0.000166944 9 6 -0.000346492 -0.000338569 -0.001247274 10 1 0.000126431 0.000066893 -0.000117109 11 6 0.000569476 -0.000096569 -0.000204055 12 1 0.000494548 -0.000197013 0.000052739 13 1 -0.000226076 -0.000051509 -0.000530531 14 6 -0.000258339 -0.000136322 0.000397224 15 1 -0.000541103 0.000207340 0.000208260 16 1 0.000008826 0.000287878 0.000287861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001247274 RMS 0.000367495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001637263 RMS 0.000493647 Search for a local minimum. Step number 4 out of a maximum of 78 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 3 4 DE= -4.33D-04 DEPred=-3.85D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.4270D+00 8.0384D-01 Trust test= 1.12D+00 RLast= 2.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00292 0.00537 0.00627 0.01700 0.01762 Eigenvalues --- 0.03174 0.03196 0.03213 0.03265 0.04106 Eigenvalues --- 0.04795 0.05416 0.05544 0.09220 0.09645 Eigenvalues --- 0.12745 0.12764 0.15819 0.15962 0.16000 Eigenvalues --- 0.16000 0.16003 0.16069 0.20003 0.21622 Eigenvalues --- 0.22068 0.22907 0.29869 0.31383 0.31770 Eigenvalues --- 0.35291 0.35360 0.35559 0.35796 0.36459 Eigenvalues --- 0.36536 0.36622 0.36654 0.36793 0.36802 Eigenvalues --- 0.62903 0.63186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.00106721D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31829 -0.31829 Iteration 1 RMS(Cart)= 0.03177885 RMS(Int)= 0.00063205 Iteration 2 RMS(Cart)= 0.00101175 RMS(Int)= 0.00002433 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002433 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03101 0.00005 -0.00007 0.00019 0.00012 2.03113 R2 2.02851 0.00001 0.00017 -0.00010 0.00007 2.02858 R3 2.48844 -0.00043 0.00010 -0.00087 -0.00077 2.48767 R4 2.02858 -0.00003 0.00004 -0.00015 -0.00011 2.02847 R5 2.03021 0.00009 0.00020 0.00011 0.00031 2.03052 R6 2.48720 0.00011 0.00028 -0.00007 0.00020 2.48740 R7 2.03105 0.00013 0.00003 0.00042 0.00044 2.03149 R8 2.85149 -0.00027 0.00039 -0.00138 -0.00099 2.85050 R9 2.03592 0.00009 0.00002 0.00012 0.00014 2.03606 R10 2.85054 0.00021 -0.00008 0.00137 0.00129 2.85183 R11 2.04948 -0.00013 0.00012 -0.00089 -0.00077 2.04871 R12 2.05276 0.00048 0.00032 0.00154 0.00185 2.05461 R13 2.93790 -0.00124 0.00152 -0.00508 -0.00356 2.93434 R14 2.05488 -0.00033 0.00032 -0.00172 -0.00140 2.05347 R15 2.04666 0.00039 -0.00003 0.00140 0.00138 2.04803 A1 2.02871 0.00005 -0.00011 0.00044 0.00033 2.02904 A2 2.12662 0.00021 0.00037 0.00125 0.00162 2.12824 A3 2.12785 -0.00026 -0.00025 -0.00169 -0.00195 2.12591 A4 2.03099 0.00003 0.00008 0.00025 0.00033 2.03132 A5 2.12560 0.00008 0.00029 0.00026 0.00055 2.12615 A6 2.12659 -0.00011 -0.00037 -0.00051 -0.00088 2.12571 A7 2.09241 -0.00020 -0.00063 0.00121 0.00058 2.09299 A8 2.16453 0.00137 0.00357 0.00457 0.00813 2.17265 A9 2.02602 -0.00117 -0.00298 -0.00561 -0.00860 2.01742 A10 2.08680 0.00041 0.00104 0.00052 0.00155 2.08835 A11 2.18806 -0.00116 -0.00071 -0.00457 -0.00529 2.18277 A12 2.00832 0.00074 -0.00031 0.00405 0.00373 2.01205 A13 1.90970 0.00091 0.00422 0.00265 0.00690 1.91659 A14 1.91923 0.00019 -0.00512 0.00210 -0.00308 1.91615 A15 1.95553 -0.00164 -0.00315 -0.00613 -0.00933 1.94621 A16 1.87668 -0.00021 -0.00055 0.00149 0.00096 1.87763 A17 1.90627 0.00018 0.00550 -0.00201 0.00349 1.90977 A18 1.89469 0.00060 -0.00065 0.00216 0.00141 1.89610 A19 1.95890 -0.00154 -0.00295 -0.00644 -0.00943 1.94947 A20 1.89751 0.00087 0.00452 0.00309 0.00762 1.90513 A21 1.92608 0.00032 -0.00494 0.00454 -0.00046 1.92562 A22 1.89184 0.00015 0.00508 -0.00299 0.00210 1.89394 A23 1.90451 0.00044 -0.00059 0.00125 0.00057 1.90508 A24 1.88317 -0.00022 -0.00072 0.00068 -0.00003 1.88314 D1 3.14129 0.00019 -0.00002 0.00320 0.00317 -3.13873 D2 -0.02402 0.00023 -0.00275 0.01204 0.00929 -0.01473 D3 0.00274 0.00018 0.00001 0.00389 0.00389 0.00663 D4 3.12062 0.00021 -0.00272 0.01273 0.01001 3.13063 D5 -0.00331 -0.00001 0.00099 -0.00120 -0.00022 -0.00352 D6 3.13899 0.00008 0.00493 0.00036 0.00530 -3.13889 D7 3.13948 0.00004 0.00169 0.00045 0.00214 -3.14157 D8 -0.00141 0.00013 0.00563 0.00201 0.00765 0.00624 D9 0.09897 -0.00041 -0.01180 -0.04070 -0.05249 0.04648 D10 2.15652 0.00000 -0.01293 -0.03606 -0.04903 2.10749 D11 -2.01790 -0.00019 -0.01956 -0.03595 -0.05546 -2.07336 D12 -3.06551 -0.00036 -0.01442 -0.03209 -0.04650 -3.11201 D13 -1.00797 0.00004 -0.01555 -0.02744 -0.04304 -1.05101 D14 1.10080 -0.00015 -0.02218 -0.02734 -0.04948 1.05132 D15 2.05970 -0.00011 -0.00959 -0.00604 -0.01559 2.04411 D16 -2.13083 -0.00029 -0.00210 -0.01174 -0.01384 -2.14467 D17 -0.06868 0.00016 -0.00309 -0.00641 -0.00953 -0.07821 D18 -1.08122 -0.00002 -0.00579 -0.00453 -0.01029 -1.09151 D19 1.01144 -0.00021 0.00170 -0.01023 -0.00854 1.00290 D20 3.07359 0.00024 0.00071 -0.00491 -0.00423 3.06936 D21 -1.17252 0.00038 -0.01282 -0.00127 -0.01410 -1.18662 D22 3.01472 0.00014 -0.01998 0.00087 -0.01911 2.99560 D23 0.96810 0.00006 -0.02163 0.00105 -0.02058 0.94752 D24 2.99183 0.00017 -0.01984 0.00078 -0.01907 2.97276 D25 0.89587 -0.00007 -0.02700 0.00292 -0.02408 0.87179 D26 -1.15074 -0.00014 -0.02865 0.00310 -0.02554 -1.17628 D27 0.95040 -0.00003 -0.02185 -0.00111 -0.02296 0.92744 D28 -1.14555 -0.00026 -0.02900 0.00103 -0.02797 -1.17352 D29 3.09102 -0.00034 -0.03065 0.00121 -0.02943 3.06158 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.140475 0.001800 NO RMS Displacement 0.031916 0.001200 NO Predicted change in Energy=-8.050297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463631 0.774713 0.427760 2 1 0 -3.004459 0.114447 1.081064 3 1 0 -2.869737 1.761063 0.307162 4 6 0 2.287765 0.914118 -0.227515 5 1 0 2.953492 1.337652 -0.955292 6 1 0 2.170307 1.462943 0.688760 7 6 0 -1.366891 0.395211 -0.193610 8 1 0 -0.850153 1.083408 -0.837839 9 6 0 1.652575 -0.218260 -0.443942 10 1 0 1.795858 -0.740221 -1.375552 11 6 0 -0.736818 -0.968581 -0.057902 12 1 0 -1.346819 -1.592846 0.585166 13 1 0 -0.687322 -1.449710 -1.031650 14 6 0 0.699952 -0.876621 0.523799 15 1 0 1.049766 -1.882471 0.739914 16 1 0 0.671189 -0.326328 1.457028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074826 0.000000 3 H 1.073477 1.824396 0.000000 4 C 4.798393 5.509944 5.253857 0.000000 5 H 5.619159 6.414059 5.973530 1.073422 0.000000 6 H 4.692032 5.361954 5.063254 1.074506 1.825372 7 C 1.316420 2.094099 2.091619 3.691466 4.487100 8 H 2.073727 3.043371 2.418463 3.201200 3.813942 9 C 4.323078 4.911649 4.993314 1.316278 2.091584 10 H 4.867259 5.459713 5.554794 2.072872 2.415427 11 C 2.501364 2.759056 3.483328 3.566711 4.443243 12 H 2.622475 2.430747 3.693951 4.489490 5.427108 13 H 3.198938 3.504179 4.106631 3.884000 4.585929 14 C 3.569927 3.874973 4.443758 2.508459 3.488432 15 H 4.416109 4.532196 5.368903 3.207720 4.106956 16 H 3.478330 3.721024 4.268202 2.643805 3.714434 6 7 8 9 10 6 H 0.000000 7 C 3.798737 0.000000 8 H 3.405544 1.075019 0.000000 9 C 2.092249 3.091308 2.848357 0.000000 10 H 3.042290 3.562187 3.258241 1.077437 0.000000 11 C 3.862796 1.508422 2.198137 2.534010 2.864053 12 H 4.660339 2.135243 3.071475 3.456142 3.801027 13 H 4.428251 2.137254 2.545734 2.708687 2.605346 14 C 2.768161 2.530627 2.845803 1.509124 2.197078 15 H 3.528460 3.449570 3.859461 2.129435 2.517257 16 H 2.457454 2.720110 3.093259 2.142075 3.075662 11 12 13 14 15 11 C 0.000000 12 H 1.084133 0.000000 13 H 1.087253 1.752004 0.000000 14 C 1.552785 2.169335 2.161569 0.000000 15 H 2.159534 2.418977 2.518570 1.086651 0.000000 16 H 2.165638 2.537039 3.049763 1.083773 1.754752 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 -2.522783 -0.689396 -0.189177 2 1 0 -3.118105 0.046630 -0.698205 3 1 0 -2.939642 -1.676637 -0.126435 4 6 0 2.266870 -0.972910 -0.130700 5 1 0 3.001702 -1.483725 0.462027 6 1 0 2.026304 -1.416342 -1.079415 7 6 0 -1.349903 -0.397099 0.332241 8 1 0 -0.780359 -1.159521 0.832238 9 6 0 1.694183 0.138662 0.280424 10 1 0 1.961435 0.553319 1.238289 11 6 0 -0.701800 0.963472 0.267850 12 1 0 -1.365594 1.663665 -0.226572 13 1 0 -0.523816 1.334384 1.274261 14 6 0 0.652877 0.913540 -0.489446 15 1 0 1.003118 1.931478 -0.637582 16 1 0 0.498299 0.469135 -1.465753 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9555092 1.9433269 1.6697516 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 217.8241135670 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) = -231.692647494 A.U. after 11 cycles Convg = 0.2686D-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 -0.000032044 -0.000098500 -0.000222792 2 1 0.000028519 0.000025023 0.000039465 3 1 0.000070095 0.000036950 0.000044913 4 6 0.000114123 0.000155417 0.000085245 5 1 -0.000000152 0.000066606 -0.000006299 6 1 -0.000002648 -0.000020504 -0.000038446 7 6 -0.000674394 -0.000152391 -0.000190680 8 1 0.000121244 0.000050142 0.000168331 9 6 0.000247627 -0.000298394 0.000006087 10 1 -0.000028972 0.000037483 0.000111510 11 6 0.000030554 0.000335600 -0.000169306 12 1 -0.000036351 0.000017307 0.000168103 13 1 -0.000161288 0.000009603 0.000152588 14 6 0.000105441 -0.000072743 0.000055640 15 1 0.000139485 -0.000009886 -0.000081958 16 1 0.000078760 -0.000081713 -0.000122402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674394 RMS 0.000154288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000816578 RMS 0.000178198 Search for a local minimum. Step number 5 out of a maximum of 78 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 3 4 5 DE= -7.92D-05 DEPred=-8.05D-05 R= 9.84D-01 SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.4270D+00 4.3484D-01 Trust test= 9.84D-01 RLast= 1.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00286 0.00463 0.00628 0.01706 0.01784 Eigenvalues --- 0.03160 0.03198 0.03225 0.03269 0.04161 Eigenvalues --- 0.04789 0.05432 0.05613 0.09149 0.09533 Eigenvalues --- 0.12572 0.12713 0.15752 0.15966 0.16000 Eigenvalues --- 0.16001 0.16003 0.16093 0.19468 0.21811 Eigenvalues --- 0.22095 0.24469 0.31042 0.31429 0.33915 Eigenvalues --- 0.35356 0.35406 0.35788 0.35873 0.36534 Eigenvalues --- 0.36594 0.36628 0.36789 0.36800 0.36977 Eigenvalues --- 0.62874 0.63172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.44817414D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92432 0.13000 -0.05432 Iteration 1 RMS(Cart)= 0.00631187 RMS(Int)= 0.00002076 Iteration 2 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03113 -0.00001 -0.00002 0.00002 0.00000 2.03113 R2 2.02858 0.00000 0.00002 0.00000 0.00002 2.02860 R3 2.48767 -0.00013 0.00008 -0.00032 -0.00025 2.48742 R4 2.02847 0.00003 0.00001 0.00006 0.00007 2.02854 R5 2.03052 -0.00004 0.00001 -0.00007 -0.00006 2.03046 R6 2.48740 0.00023 0.00003 0.00035 0.00038 2.48779 R7 2.03149 -0.00001 -0.00003 0.00004 0.00001 2.03150 R8 2.85050 0.00009 0.00014 0.00006 0.00020 2.85071 R9 2.03606 -0.00012 -0.00001 -0.00023 -0.00024 2.03582 R10 2.85183 0.00008 -0.00011 0.00032 0.00021 2.85204 R11 2.04871 0.00011 0.00008 0.00023 0.00030 2.04902 R12 2.05461 -0.00015 -0.00009 -0.00014 -0.00023 2.05438 R13 2.93434 0.00060 0.00053 0.00078 0.00131 2.93565 R14 2.05347 0.00004 0.00016 -0.00008 0.00008 2.05355 R15 2.04803 -0.00015 -0.00011 -0.00017 -0.00028 2.04776 A1 2.02904 0.00002 -0.00004 0.00018 0.00013 2.02917 A2 2.12824 0.00003 -0.00006 0.00039 0.00033 2.12857 A3 2.12591 -0.00005 0.00010 -0.00056 -0.00046 2.12545 A4 2.03132 -0.00003 -0.00001 -0.00013 -0.00014 2.03118 A5 2.12615 0.00007 0.00001 0.00044 0.00045 2.12659 A6 2.12571 -0.00004 0.00000 -0.00030 -0.00030 2.12541 A7 2.09299 -0.00004 -0.00015 -0.00014 -0.00029 2.09269 A8 2.17265 0.00012 -0.00001 0.00134 0.00133 2.17399 A9 2.01742 -0.00008 0.00014 -0.00125 -0.00111 2.01631 A10 2.08835 0.00005 0.00006 0.00052 0.00058 2.08893 A11 2.18277 -0.00006 0.00028 -0.00120 -0.00092 2.18184 A12 2.01205 0.00000 -0.00034 0.00068 0.00034 2.01239 A13 1.91659 -0.00027 0.00020 -0.00021 0.00000 1.91659 A14 1.91615 -0.00027 -0.00064 -0.00065 -0.00130 1.91485 A15 1.94621 0.00082 0.00017 0.00217 0.00233 1.94853 A16 1.87763 0.00010 -0.00017 -0.00028 -0.00045 1.87719 A17 1.90977 -0.00025 0.00067 -0.00150 -0.00082 1.90894 A18 1.89610 -0.00015 -0.00022 0.00038 0.00015 1.89624 A19 1.94947 0.00061 0.00021 0.00130 0.00151 1.95098 A20 1.90513 -0.00028 0.00019 -0.00060 -0.00041 1.90472 A21 1.92562 -0.00022 -0.00081 -0.00052 -0.00134 1.92428 A22 1.89394 -0.00009 0.00071 -0.00038 0.00033 1.89428 A23 1.90508 -0.00012 -0.00014 0.00016 -0.00001 1.90508 A24 1.88314 0.00008 -0.00012 0.00000 -0.00011 1.88303 D1 -3.13873 0.00008 -0.00024 0.00449 0.00425 -3.13448 D2 -0.01473 0.00001 -0.00117 0.00101 -0.00016 -0.01489 D3 0.00663 -0.00004 -0.00029 0.00098 0.00069 0.00732 D4 3.13063 -0.00011 -0.00122 -0.00250 -0.00372 3.12691 D5 -0.00352 0.00003 0.00019 0.00008 0.00026 -0.00326 D6 -3.13889 0.00004 0.00044 0.00146 0.00190 -3.13699 D7 -3.14157 -0.00001 0.00013 -0.00067 -0.00055 3.14107 D8 0.00624 0.00000 0.00038 0.00071 0.00109 0.00734 D9 0.04648 0.00004 0.00196 -0.01342 -0.01146 0.03502 D10 2.10749 -0.00016 0.00150 -0.01428 -0.01279 2.09470 D11 -2.07336 0.00000 0.00086 -0.01283 -0.01196 -2.08533 D12 -3.11201 -0.00003 0.00106 -0.01676 -0.01570 -3.12771 D13 -1.05101 -0.00023 0.00060 -0.01762 -0.01702 -1.06803 D14 1.05132 -0.00007 -0.00004 -0.01616 -0.01620 1.03513 D15 2.04411 0.00000 -0.00046 -0.00175 -0.00220 2.04191 D16 -2.14467 0.00009 0.00069 -0.00179 -0.00110 -2.14577 D17 -0.07821 -0.00011 0.00019 -0.00247 -0.00228 -0.08049 D18 -1.09151 0.00001 -0.00021 -0.00042 -0.00062 -1.09213 D19 1.00290 0.00010 0.00094 -0.00046 0.00048 1.00338 D20 3.06936 -0.00010 0.00044 -0.00114 -0.00070 3.06866 D21 -1.18662 -0.00003 -0.00112 0.00489 0.00377 -1.18285 D22 2.99560 0.00000 -0.00196 0.00508 0.00311 2.99871 D23 0.94752 0.00002 -0.00213 0.00520 0.00306 0.95059 D24 2.97276 -0.00005 -0.00194 0.00474 0.00280 2.97556 D25 0.87179 -0.00002 -0.00279 0.00493 0.00215 0.87394 D26 -1.17628 0.00000 -0.00296 0.00505 0.00210 -1.17419 D27 0.92744 0.00005 -0.00199 0.00571 0.00371 0.93116 D28 -1.17352 0.00008 -0.00283 0.00589 0.00306 -1.17046 D29 3.06158 0.00010 -0.00300 0.00601 0.00301 3.06460 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.021827 0.001800 NO RMS Displacement 0.006309 0.001200 NO Predicted change in Energy=-7.572200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468959 0.774139 0.422882 2 1 0 -3.015122 0.112904 1.070743 3 1 0 -2.871962 1.761889 0.303231 4 6 0 2.288955 0.913825 -0.228541 5 1 0 2.952461 1.339987 -0.956868 6 1 0 2.172866 1.460487 0.689162 7 6 0 -1.367526 0.395821 -0.190581 8 1 0 -0.843830 1.086684 -0.826289 9 6 0 1.653905 -0.218675 -0.445972 10 1 0 1.794772 -0.738791 -1.378834 11 6 0 -0.736946 -0.967733 -0.053668 12 1 0 -1.345052 -1.590636 0.592778 13 1 0 -0.692236 -1.450444 -1.026730 14 6 0 0.702794 -0.877898 0.522846 15 1 0 1.052756 -1.884273 0.736483 16 1 0 0.678196 -0.328769 1.456709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074826 0.000000 3 H 1.073489 1.824479 0.000000 4 C 4.804333 5.519316 5.257096 0.000000 5 H 5.622783 6.420981 5.974090 1.073459 0.000000 6 H 4.699843 5.373715 5.068538 1.074474 1.825295 7 C 1.316288 2.094171 2.091248 3.693186 4.487865 8 H 2.073441 3.043270 2.417651 3.193983 3.806972 9 C 4.328810 4.920385 4.996740 1.316481 2.092054 10 H 4.869758 5.464513 5.555281 2.073290 2.416530 11 C 2.502216 2.760827 3.483749 3.567481 4.444442 12 H 2.623774 2.433029 3.695228 4.489198 5.427575 13 H 3.194822 3.498464 4.103545 3.887721 4.590773 14 C 3.577602 3.886487 4.449223 2.508139 3.488491 15 H 4.423570 4.544015 5.374534 3.207618 4.107574 16 H 3.491388 3.739605 4.278433 2.641714 3.712463 6 7 8 9 10 6 H 0.000000 7 C 3.800242 0.000000 8 H 3.396583 1.075023 0.000000 9 C 2.092232 3.093845 2.843815 0.000000 10 H 3.042431 3.563625 3.255747 1.077309 0.000000 11 C 3.862002 1.508528 2.197498 2.535973 2.866719 12 H 4.657724 2.135455 3.071321 3.457603 3.804128 13 H 4.430193 2.136319 2.549544 2.712731 2.610677 14 C 2.767096 2.533291 2.841090 1.509236 2.197306 15 H 3.527649 3.451962 3.855629 2.129270 2.517395 16 H 2.454508 2.724624 3.087418 2.141103 3.074925 11 12 13 14 15 11 C 0.000000 12 H 1.084294 0.000000 13 H 1.087132 1.751750 0.000000 14 C 1.553477 2.169461 2.162198 0.000000 15 H 2.160420 2.419991 2.518357 1.086694 0.000000 16 H 2.166135 2.536182 3.050197 1.083627 1.754597 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 -2.527618 -0.688048 -0.186153 2 1 0 -3.127154 0.049787 -0.687558 3 1 0 -2.941922 -1.676612 -0.127241 4 6 0 2.267924 -0.973369 -0.131555 5 1 0 3.000184 -1.488434 0.460743 6 1 0 2.028725 -1.412266 -1.082685 7 6 0 -1.351093 -0.397727 0.327770 8 1 0 -0.776143 -1.163295 0.816659 9 6 0 1.695778 0.137479 0.282918 10 1 0 1.960597 0.547923 1.243128 11 6 0 -0.702128 0.962644 0.265388 12 1 0 -1.364084 1.663193 -0.231340 13 1 0 -0.529088 1.332923 1.272765 14 6 0 0.656372 0.915435 -0.486636 15 1 0 1.007475 1.933823 -0.629869 16 1 0 0.506010 0.474472 -1.464997 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9638504 1.9397518 1.6663355 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 217.7561964841 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) = -231.692656133 A.U. after 9 cycles Convg = 0.6022D-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 -0.000027462 -0.000065950 0.000034339 2 1 -0.000014677 -0.000005724 -0.000031398 3 1 -0.000040769 -0.000030685 -0.000063485 4 6 0.000012484 -0.000027091 -0.000036386 5 1 0.000026853 -0.000017378 0.000018836 6 1 -0.000001666 -0.000001234 -0.000014770 7 6 0.000077550 0.000032602 0.000187359 8 1 -0.000016287 0.000017111 -0.000030252 9 6 0.000046906 0.000003364 -0.000005276 10 1 0.000030324 0.000019052 0.000043740 11 6 -0.000007013 0.000090258 -0.000177074 12 1 -0.000003193 0.000069261 0.000090201 13 1 -0.000026713 -0.000097067 0.000061069 14 6 -0.000025764 0.000089651 -0.000008615 15 1 -0.000023128 -0.000005387 -0.000093322 16 1 -0.000007445 -0.000070783 0.000025033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187359 RMS 0.000057219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000299978 RMS 0.000075081 Search for a local minimum. Step number 6 out of a maximum of 78 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 3 4 5 6 DE= -8.64D-06 DEPred=-7.57D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 3.73D-02 DXNew= 1.4270D+00 1.1179D-01 Trust test= 1.14D+00 RLast= 3.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00344 0.00627 0.01706 0.02048 Eigenvalues --- 0.03177 0.03198 0.03254 0.03524 0.04157 Eigenvalues --- 0.05253 0.05430 0.05591 0.09175 0.09856 Eigenvalues --- 0.12657 0.12969 0.15881 0.15955 0.16000 Eigenvalues --- 0.16002 0.16003 0.16117 0.20531 0.22017 Eigenvalues --- 0.22083 0.23181 0.30845 0.31519 0.32683 Eigenvalues --- 0.35333 0.35387 0.35720 0.35936 0.36453 Eigenvalues --- 0.36583 0.36624 0.36674 0.36793 0.36822 Eigenvalues --- 0.63138 0.63275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.16948742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39431 -0.31879 -0.12813 0.05261 Iteration 1 RMS(Cart)= 0.00947317 RMS(Int)= 0.00003871 Iteration 2 RMS(Cart)= 0.00006252 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03113 -0.00001 0.00002 -0.00005 -0.00003 2.03110 R2 2.02860 -0.00001 -0.00001 0.00002 0.00001 2.02861 R3 2.48742 0.00001 -0.00017 0.00011 -0.00007 2.48736 R4 2.02854 0.00000 0.00001 0.00001 0.00002 2.02857 R5 2.03046 -0.00001 -0.00003 0.00000 -0.00004 2.03042 R6 2.48779 -0.00003 0.00012 0.00004 0.00016 2.48795 R7 2.03150 0.00002 0.00003 0.00005 0.00008 2.03158 R8 2.85071 -0.00005 -0.00006 -0.00007 -0.00013 2.85058 R9 2.03582 -0.00004 -0.00009 -0.00011 -0.00020 2.03562 R10 2.85204 0.00006 0.00019 0.00000 0.00020 2.85224 R11 2.04902 0.00002 0.00004 0.00024 0.00028 2.04930 R12 2.05438 -0.00001 0.00000 -0.00007 -0.00007 2.05431 R13 2.93565 0.00003 0.00000 0.00001 0.00000 2.93565 R14 2.05355 -0.00002 -0.00013 0.00019 0.00007 2.05362 R15 2.04776 -0.00001 0.00000 -0.00016 -0.00016 2.04760 A1 2.02917 0.00000 0.00010 -0.00005 0.00005 2.02921 A2 2.12857 0.00000 0.00019 0.00003 0.00022 2.12879 A3 2.12545 0.00000 -0.00029 0.00002 -0.00027 2.12518 A4 2.03118 0.00000 -0.00004 -0.00004 -0.00008 2.03110 A5 2.12659 0.00000 0.00017 0.00007 0.00024 2.12683 A6 2.12541 0.00000 -0.00012 -0.00003 -0.00016 2.12525 A7 2.09269 0.00005 0.00003 0.00002 0.00005 2.09274 A8 2.17399 -0.00013 0.00055 -0.00028 0.00027 2.17425 A9 2.01631 0.00008 -0.00059 0.00034 -0.00025 2.01606 A10 2.08893 -0.00005 0.00017 -0.00002 0.00015 2.08908 A11 2.18184 0.00007 -0.00065 0.00043 -0.00021 2.18163 A12 2.01239 -0.00001 0.00047 -0.00040 0.00007 2.01246 A13 1.91659 -0.00015 -0.00018 -0.00035 -0.00053 1.91606 A14 1.91485 -0.00001 0.00010 -0.00005 0.00006 1.91491 A15 1.94853 0.00030 0.00073 0.00107 0.00181 1.95034 A16 1.87719 0.00004 -0.00001 -0.00033 -0.00035 1.87684 A17 1.90894 -0.00009 -0.00097 0.00001 -0.00096 1.90798 A18 1.89624 -0.00010 0.00027 -0.00040 -0.00011 1.89613 A19 1.95098 0.00028 0.00037 0.00105 0.00143 1.95240 A20 1.90472 -0.00011 -0.00033 -0.00023 -0.00056 1.90416 A21 1.92428 -0.00003 0.00025 -0.00041 -0.00015 1.92413 A22 1.89428 -0.00013 -0.00055 -0.00052 -0.00107 1.89321 A23 1.90508 -0.00006 0.00014 0.00013 0.00029 1.90536 A24 1.88303 0.00005 0.00007 -0.00006 0.00001 1.88303 D1 -3.13448 -0.00007 0.00192 -0.00412 -0.00220 -3.13668 D2 -0.01489 0.00002 0.00109 0.00078 0.00188 -0.01301 D3 0.00732 0.00003 0.00056 -0.00024 0.00033 0.00765 D4 3.12691 0.00011 -0.00026 0.00467 0.00441 3.13131 D5 -0.00326 -0.00001 -0.00008 0.00010 0.00002 -0.00324 D6 -3.13699 -0.00005 0.00034 -0.00169 -0.00135 -3.13834 D7 3.14107 0.00001 -0.00033 0.00134 0.00100 -3.14111 D8 0.00734 -0.00003 0.00008 -0.00045 -0.00037 0.00696 D9 0.03502 -0.00008 -0.00653 -0.01302 -0.01956 0.01546 D10 2.09470 -0.00012 -0.00661 -0.01367 -0.02027 2.07444 D11 -2.08533 -0.00006 -0.00567 -0.01351 -0.01919 -2.10451 D12 -3.12771 0.00001 -0.00732 -0.00831 -0.01564 3.13984 D13 -1.06803 -0.00004 -0.00739 -0.00896 -0.01634 -1.08438 D14 1.03513 0.00002 -0.00646 -0.00880 -0.01526 1.01986 D15 2.04191 0.00007 -0.00046 0.00112 0.00066 2.04257 D16 -2.14577 0.00001 -0.00113 0.00099 -0.00014 -2.14592 D17 -0.08049 -0.00002 -0.00111 0.00053 -0.00057 -0.08106 D18 -1.09213 0.00003 -0.00007 -0.00059 -0.00066 -1.09279 D19 1.00338 -0.00003 -0.00074 -0.00073 -0.00147 1.00191 D20 3.06866 -0.00006 -0.00071 -0.00119 -0.00189 3.06676 D21 -1.18285 -0.00010 0.00254 -0.00175 0.00079 -1.18206 D22 2.99871 -0.00005 0.00309 -0.00178 0.00131 3.00002 D23 0.95059 0.00000 0.00323 -0.00148 0.00174 0.95233 D24 2.97556 -0.00005 0.00294 -0.00202 0.00092 2.97648 D25 0.87394 0.00000 0.00349 -0.00205 0.00144 0.87538 D26 -1.17419 0.00005 0.00363 -0.00176 0.00188 -1.17231 D27 0.93116 0.00001 0.00334 -0.00140 0.00194 0.93309 D28 -1.17046 0.00006 0.00389 -0.00143 0.00246 -1.16801 D29 3.06460 0.00011 0.00403 -0.00114 0.00289 3.06749 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.031416 0.001800 NO RMS Displacement 0.009461 0.001200 NO Predicted change in Energy=-3.682176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477519 0.771534 0.418417 2 1 0 -3.030552 0.105463 1.055380 3 1 0 -2.882218 1.758434 0.297439 4 6 0 2.293921 0.911927 -0.231248 5 1 0 2.957128 1.337400 -0.960267 6 1 0 2.181747 1.457199 0.687745 7 6 0 -1.367515 0.399279 -0.183115 8 1 0 -0.838350 1.094395 -0.809664 9 6 0 1.655366 -0.218685 -0.448760 10 1 0 1.792837 -0.738120 -1.382385 11 6 0 -0.736607 -0.964253 -0.048246 12 1 0 -1.342394 -1.586328 0.601416 13 1 0 -0.696948 -1.447845 -1.021045 14 6 0 0.705739 -0.877199 0.522155 15 1 0 1.054263 -1.884817 0.732437 16 1 0 0.686174 -0.329868 1.457092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074811 0.000000 3 H 1.073494 1.824497 0.000000 4 C 4.817512 5.536769 5.271480 0.000000 5 H 5.635278 6.436833 5.988076 1.073471 0.000000 6 H 4.717142 5.397259 5.087909 1.074455 1.825243 7 C 1.316254 2.094252 2.091067 3.697464 4.492947 8 H 2.073474 3.043374 2.417441 3.190452 3.806230 9 C 4.337427 4.932073 5.005545 1.316566 2.092277 10 H 4.874206 5.469864 5.559742 2.073368 2.416928 11 C 2.502300 2.761244 3.483700 3.568983 4.446691 12 H 2.623264 2.432719 3.694712 4.489699 5.428897 13 H 3.188750 3.488556 4.098052 3.890707 4.594949 14 C 3.586393 3.899978 4.457634 2.508168 3.488664 15 H 4.430383 4.555351 5.381299 3.207369 4.107168 16 H 3.507262 3.763634 4.294092 2.641477 3.712229 6 7 8 9 10 6 H 0.000000 7 C 3.804582 0.000000 8 H 3.390405 1.075065 0.000000 9 C 2.092202 3.096814 2.841312 0.000000 10 H 3.042386 3.566476 3.257187 1.077203 0.000000 11 C 3.862887 1.508461 2.197303 2.537285 2.868649 12 H 4.657260 2.135124 3.071072 3.458306 3.805863 13 H 4.432395 2.136272 2.554929 2.715092 2.614059 14 C 2.766845 2.534795 2.836395 1.509341 2.197361 15 H 3.527363 3.452584 3.851722 2.128978 2.516521 16 H 2.454026 2.727558 3.080728 2.141021 3.074736 11 12 13 14 15 11 C 0.000000 12 H 1.084443 0.000000 13 H 1.087094 1.751615 0.000000 14 C 1.553479 2.168870 2.162091 0.000000 15 H 2.159657 2.418724 2.516423 1.086729 0.000000 16 H 2.166285 2.534948 3.050256 1.083541 1.754560 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 -2.535743 -0.684448 -0.182177 2 1 0 -3.140578 0.058799 -0.668979 3 1 0 -2.951726 -1.672407 -0.124873 4 6 0 2.272949 -0.971540 -0.132375 5 1 0 3.004969 -1.488078 0.458957 6 1 0 2.037361 -1.405792 -1.086512 7 6 0 -1.352195 -0.400819 0.319115 8 1 0 -0.773122 -1.171354 0.795262 9 6 0 1.697520 0.136212 0.286092 10 1 0 1.959196 0.542732 1.248710 11 6 0 -0.702418 0.959368 0.263128 12 1 0 -1.362388 1.661183 -0.234779 13 1 0 -0.534243 1.327281 1.272152 14 6 0 0.659397 0.916403 -0.483136 15 1 0 1.009681 1.936063 -0.619425 16 1 0 0.513790 0.480522 -1.464395 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9954073 1.9325779 1.6609743 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 217.6783535638 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) = -231.692660625 A.U. after 9 cycles Convg = 0.8657D-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 -0.000110242 -0.000060278 -0.000057603 2 1 0.000032726 0.000012371 0.000035489 3 1 -0.000001536 -0.000005506 0.000024316 4 6 0.000005210 -0.000128232 -0.000034710 5 1 -0.000010221 -0.000026151 0.000001432 6 1 -0.000020134 0.000027204 -0.000008131 7 6 0.000138037 -0.000000886 -0.000007996 8 1 -0.000004929 0.000031611 0.000006067 9 6 -0.000010089 0.000071768 0.000073596 10 1 0.000009683 0.000018057 -0.000040490 11 6 0.000010714 -0.000022071 0.000048477 12 1 0.000010787 0.000080707 -0.000015826 13 1 -0.000003288 -0.000045392 -0.000026942 14 6 -0.000029258 0.000042313 -0.000052020 15 1 0.000002536 0.000035443 -0.000034211 16 1 -0.000019997 -0.000030958 0.000088552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138037 RMS 0.000046640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142488 RMS 0.000040650 Search for a local minimum. Step number 7 out of a maximum of 78 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 3 4 5 6 7 DE= -4.49D-06 DEPred=-3.68D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 4.45D-02 DXNew= 1.4270D+00 1.3358D-01 Trust test= 1.22D+00 RLast= 4.45D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00324 0.00627 0.01706 0.02044 Eigenvalues --- 0.03186 0.03199 0.03249 0.03732 0.04159 Eigenvalues --- 0.04886 0.05438 0.05499 0.09199 0.09777 Eigenvalues --- 0.12778 0.12996 0.15926 0.15970 0.16000 Eigenvalues --- 0.16002 0.16013 0.16155 0.21114 0.21715 Eigenvalues --- 0.22082 0.22838 0.30759 0.31488 0.32977 Eigenvalues --- 0.35343 0.35394 0.35698 0.36210 0.36496 Eigenvalues --- 0.36618 0.36630 0.36759 0.36793 0.37204 Eigenvalues --- 0.63167 0.63919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.71690470D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08255 -0.00828 -0.05708 -0.04654 0.02936 Iteration 1 RMS(Cart)= 0.00245724 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03110 0.00000 0.00001 -0.00002 -0.00002 2.03108 R2 2.02861 -0.00001 -0.00001 0.00000 -0.00001 2.02859 R3 2.48736 0.00005 -0.00005 0.00013 0.00008 2.48744 R4 2.02857 -0.00002 0.00000 -0.00004 -0.00004 2.02853 R5 2.03042 0.00001 -0.00002 0.00004 0.00002 2.03044 R6 2.48795 -0.00013 0.00002 -0.00018 -0.00016 2.48779 R7 2.03158 0.00001 0.00001 0.00003 0.00004 2.03162 R8 2.85058 -0.00004 -0.00005 -0.00009 -0.00014 2.85044 R9 2.03562 0.00003 -0.00003 0.00009 0.00005 2.03567 R10 2.85224 -0.00003 0.00006 -0.00017 -0.00011 2.85213 R11 2.04930 -0.00006 0.00002 -0.00012 -0.00010 2.04920 R12 2.05431 0.00004 -0.00002 0.00012 0.00010 2.05441 R13 2.93565 -0.00007 -0.00010 -0.00020 -0.00030 2.93535 R14 2.05362 -0.00004 -0.00004 -0.00002 -0.00006 2.05356 R15 2.04760 0.00006 -0.00001 0.00013 0.00012 2.04772 A1 2.02921 -0.00001 0.00003 -0.00007 -0.00004 2.02917 A2 2.12879 -0.00002 0.00004 -0.00014 -0.00011 2.12868 A3 2.12518 0.00003 -0.00007 0.00022 0.00015 2.12533 A4 2.03110 0.00001 -0.00002 0.00005 0.00004 2.03113 A5 2.12683 -0.00003 0.00004 -0.00021 -0.00018 2.12665 A6 2.12525 0.00003 -0.00002 0.00016 0.00014 2.12539 A7 2.09274 0.00004 0.00005 0.00009 0.00014 2.09288 A8 2.17425 -0.00014 -0.00007 -0.00055 -0.00061 2.17364 A9 2.01606 0.00010 0.00002 0.00046 0.00049 2.01655 A10 2.08908 -0.00007 -0.00001 -0.00030 -0.00031 2.08877 A11 2.18163 0.00008 -0.00011 0.00046 0.00035 2.18198 A12 2.01246 -0.00001 0.00012 -0.00017 -0.00004 2.01242 A13 1.91606 -0.00006 -0.00031 -0.00024 -0.00056 1.91550 A14 1.91491 0.00001 0.00033 -0.00017 0.00017 1.91507 A15 1.95034 0.00005 0.00045 0.00005 0.00050 1.95085 A16 1.87684 0.00001 0.00001 -0.00002 -0.00001 1.87682 A17 1.90798 0.00000 -0.00059 0.00045 -0.00014 1.90784 A18 1.89613 -0.00002 0.00009 -0.00007 0.00003 1.89616 A19 1.95240 -0.00002 0.00034 -0.00025 0.00010 1.95250 A20 1.90416 -0.00003 -0.00036 -0.00022 -0.00059 1.90357 A21 1.92413 0.00006 0.00034 0.00035 0.00069 1.92482 A22 1.89321 0.00000 -0.00050 0.00010 -0.00040 1.89281 A23 1.90536 0.00000 0.00009 0.00022 0.00032 1.90568 A24 1.88303 -0.00001 0.00006 -0.00020 -0.00015 1.88289 D1 -3.13668 0.00004 0.00019 0.00095 0.00114 -3.13554 D2 -0.01301 0.00005 0.00056 0.00121 0.00176 -0.01125 D3 0.00765 -0.00002 0.00014 -0.00086 -0.00071 0.00693 D4 3.13131 -0.00001 0.00051 -0.00060 -0.00009 3.13123 D5 -0.00324 0.00000 -0.00007 0.00007 -0.00001 -0.00324 D6 -3.13834 -0.00001 -0.00033 0.00001 -0.00033 -3.13867 D7 -3.14111 -0.00002 -0.00008 -0.00061 -0.00068 3.14139 D8 0.00696 -0.00003 -0.00034 -0.00067 -0.00100 0.00596 D9 0.01546 -0.00001 -0.00228 -0.00244 -0.00472 0.01074 D10 2.07444 -0.00002 -0.00227 -0.00270 -0.00497 2.06947 D11 -2.10451 -0.00001 -0.00162 -0.00287 -0.00450 -2.10901 D12 3.13984 0.00000 -0.00193 -0.00219 -0.00412 3.13572 D13 -1.08438 -0.00001 -0.00192 -0.00246 -0.00437 -1.08875 D14 1.01986 0.00000 -0.00127 -0.00263 -0.00390 1.01596 D15 2.04257 0.00003 0.00051 0.00096 0.00146 2.04403 D16 -2.14592 0.00000 -0.00014 0.00077 0.00063 -2.14528 D17 -0.08106 0.00000 -0.00010 0.00060 0.00051 -0.08055 D18 -1.09279 0.00002 0.00026 0.00090 0.00116 -1.09163 D19 1.00191 -0.00001 -0.00039 0.00072 0.00033 1.00224 D20 3.06676 -0.00001 -0.00035 0.00054 0.00020 3.06696 D21 -1.18206 -0.00005 0.00129 -0.00098 0.00030 -1.18176 D22 3.00002 -0.00001 0.00185 -0.00061 0.00124 3.00126 D23 0.95233 0.00001 0.00201 -0.00055 0.00147 0.95380 D24 2.97648 -0.00002 0.00179 -0.00101 0.00077 2.97726 D25 0.87538 0.00003 0.00236 -0.00065 0.00171 0.87709 D26 -1.17231 0.00004 0.00251 -0.00058 0.00193 -1.17038 D27 0.93309 -0.00002 0.00206 -0.00121 0.00085 0.93394 D28 -1.16801 0.00002 0.00262 -0.00084 0.00179 -1.16622 D29 3.06749 0.00004 0.00278 -0.00077 0.00201 3.06950 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006804 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-5.592127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479839 0.770302 0.416703 2 1 0 -3.033337 0.102970 1.051926 3 1 0 -2.885167 1.757016 0.296389 4 6 0 2.295779 0.911149 -0.231706 5 1 0 2.958700 1.335932 -0.961357 6 1 0 2.185106 1.456466 0.687454 7 6 0 -1.367526 0.400186 -0.181973 8 1 0 -0.837220 1.096679 -0.806063 9 6 0 1.655356 -0.218324 -0.449122 10 1 0 1.791179 -0.737176 -1.383344 11 6 0 -0.736464 -0.963185 -0.047008 12 1 0 -1.342016 -1.584491 0.603520 13 1 0 -0.697782 -1.447511 -1.019539 14 6 0 0.706171 -0.876601 0.522297 15 1 0 1.054524 -1.884532 0.731204 16 1 0 0.687609 -0.330364 1.457970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074803 0.000000 3 H 1.073486 1.824462 0.000000 4 C 4.821493 5.540789 5.276037 0.000000 5 H 5.638855 6.440342 5.992496 1.073450 0.000000 6 H 4.722906 5.403419 5.094206 1.074465 1.825254 7 C 1.316297 2.094223 2.091184 3.699102 4.494362 8 H 2.073614 3.043437 2.417753 3.190610 3.806621 9 C 4.338994 4.933581 5.007405 1.316480 2.092080 10 H 4.873833 5.469218 5.559740 2.073129 2.416392 11 C 2.501871 2.760429 3.483438 3.569557 4.447045 12 H 2.621944 2.430876 3.693415 4.489919 5.428984 13 H 3.187038 3.485653 4.096989 3.891704 4.595737 14 C 3.588049 3.901793 4.459225 2.508272 3.488613 15 H 4.431565 4.556713 5.382481 3.206827 4.106341 16 H 3.511187 3.768036 4.297809 2.642455 3.713157 6 7 8 9 10 6 H 0.000000 7 C 3.806945 0.000000 8 H 3.390354 1.075088 0.000000 9 C 2.092215 3.097054 2.840700 0.000000 10 H 3.042277 3.565712 3.256495 1.077230 0.000000 11 C 3.863900 1.508388 2.197579 2.537187 2.868076 12 H 4.657796 2.134618 3.070898 3.458137 3.805587 13 H 4.433729 2.136366 2.556935 2.715425 2.613782 14 C 2.767261 2.535035 2.835565 1.509284 2.197305 15 H 3.527378 3.452558 3.850909 2.128478 2.516029 16 H 2.455393 2.728864 3.080163 2.141515 3.075130 11 12 13 14 15 11 C 0.000000 12 H 1.084390 0.000000 13 H 1.087145 1.751606 0.000000 14 C 1.553319 2.168588 2.162008 0.000000 15 H 2.159197 2.418622 2.515286 1.086699 0.000000 16 H 2.166427 2.534225 3.050471 1.083607 1.754494 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 -2.537712 -0.683365 -0.181197 2 1 0 -3.142769 0.061397 -0.665384 3 1 0 -2.954296 -1.671158 -0.125577 4 6 0 2.274988 -0.970362 -0.132724 5 1 0 3.006779 -1.486839 0.458906 6 1 0 2.041069 -1.403664 -1.087715 7 6 0 -1.352382 -0.401974 0.317253 8 1 0 -0.772499 -1.174056 0.789947 9 6 0 1.697475 0.135787 0.286839 10 1 0 1.957371 0.540679 1.250654 11 6 0 -0.702606 0.958191 0.262696 12 1 0 -1.362463 1.659802 -0.235535 13 1 0 -0.535611 1.325815 1.272077 14 6 0 0.659763 0.916507 -0.482296 15 1 0 1.009961 1.936504 -0.616024 16 1 0 0.515302 0.482820 -1.464767 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058489 1.9306430 1.6597693 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 217.6669077452 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) = -231.692661168 A.U. after 9 cycles Convg = 0.2314D-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 0.000017632 0.000024662 0.000038413 2 1 -0.000008194 -0.000008074 -0.000013090 3 1 -0.000017208 -0.000010292 -0.000014229 4 6 -0.000006996 0.000001840 -0.000013263 5 1 0.000006019 -0.000006991 0.000000705 6 1 0.000008306 0.000000889 0.000002477 7 6 0.000030464 0.000026546 -0.000003569 8 1 -0.000014764 -0.000001155 -0.000003151 9 6 -0.000026373 0.000023989 0.000040604 10 1 -0.000000961 -0.000005178 -0.000012528 11 6 0.000004683 -0.000033060 0.000026796 12 1 -0.000000898 0.000014945 -0.000017080 13 1 0.000004288 -0.000013142 -0.000009569 14 6 -0.000004276 -0.000021890 -0.000047478 15 1 0.000008122 0.000003989 0.000014042 16 1 0.000000156 0.000002920 0.000010920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047478 RMS 0.000017358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033106 RMS 0.000010987 Search for a local minimum. Step number 8 out of a maximum of 78 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 3 4 5 6 7 8 DE= -5.43D-07 DEPred=-5.59D-07 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.23D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00310 0.00616 0.01706 0.02033 Eigenvalues --- 0.03184 0.03200 0.03234 0.04113 0.04408 Eigenvalues --- 0.04936 0.05432 0.05490 0.09214 0.09832 Eigenvalues --- 0.12670 0.12891 0.15720 0.15969 0.15999 Eigenvalues --- 0.16003 0.16005 0.16137 0.19831 0.21961 Eigenvalues --- 0.22228 0.23026 0.30890 0.31685 0.32966 Eigenvalues --- 0.35367 0.35410 0.35675 0.36108 0.36521 Eigenvalues --- 0.36615 0.36627 0.36765 0.36792 0.37036 Eigenvalues --- 0.63212 0.63657 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.27331378D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96420 0.08628 -0.10393 0.04737 0.00609 Iteration 1 RMS(Cart)= 0.00053694 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48744 0.00001 0.00001 0.00001 0.00002 2.48746 R4 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R5 2.03044 0.00000 0.00000 0.00001 0.00000 2.03045 R6 2.48779 0.00000 -0.00001 0.00000 -0.00001 2.48778 R7 2.03162 -0.00001 0.00000 -0.00002 -0.00002 2.03161 R8 2.85044 0.00002 -0.00001 0.00008 0.00008 2.85052 R9 2.03567 0.00001 0.00000 0.00004 0.00004 2.03571 R10 2.85213 -0.00002 -0.00001 -0.00006 -0.00007 2.85207 R11 2.04920 -0.00002 0.00001 -0.00006 -0.00006 2.04914 R12 2.05441 0.00001 -0.00001 0.00004 0.00004 2.05445 R13 2.93535 -0.00002 -0.00004 -0.00001 -0.00005 2.93530 R14 2.05356 0.00000 0.00001 -0.00001 0.00000 2.05357 R15 2.04772 0.00001 -0.00001 0.00004 0.00003 2.04775 A1 2.02917 0.00000 -0.00001 -0.00002 -0.00002 2.02915 A2 2.12868 -0.00001 -0.00001 -0.00005 -0.00006 2.12862 A3 2.12533 0.00001 0.00002 0.00006 0.00008 2.12541 A4 2.03113 0.00000 0.00000 -0.00001 -0.00001 2.03113 A5 2.12665 -0.00001 -0.00001 -0.00005 -0.00006 2.12659 A6 2.12539 0.00001 0.00001 0.00006 0.00007 2.12546 A7 2.09288 0.00000 0.00001 -0.00002 -0.00001 2.09287 A8 2.17364 -0.00002 -0.00009 -0.00004 -0.00012 2.17351 A9 2.01655 0.00002 0.00008 0.00006 0.00014 2.01669 A10 2.08877 -0.00002 -0.00002 -0.00007 -0.00009 2.08869 A11 2.18198 0.00003 0.00006 0.00011 0.00017 2.18215 A12 2.01242 -0.00002 -0.00004 -0.00004 -0.00008 2.01234 A13 1.91550 0.00000 -0.00005 -0.00005 -0.00010 1.91540 A14 1.91507 0.00001 0.00009 -0.00004 0.00004 1.91511 A15 1.95085 -0.00001 0.00001 0.00001 0.00002 1.95087 A16 1.87682 0.00000 0.00000 -0.00003 -0.00003 1.87680 A17 1.90784 0.00002 -0.00002 0.00011 0.00009 1.90794 A18 1.89616 0.00000 -0.00002 -0.00001 -0.00003 1.89613 A19 1.95250 -0.00002 0.00005 -0.00010 -0.00005 1.95245 A20 1.90357 0.00001 -0.00003 0.00003 0.00000 1.90357 A21 1.92482 0.00000 0.00004 -0.00004 0.00001 1.92482 A22 1.89281 0.00001 -0.00007 0.00018 0.00011 1.89292 A23 1.90568 0.00001 0.00000 0.00002 0.00002 1.90571 A24 1.88289 -0.00001 0.00001 -0.00010 -0.00008 1.88280 D1 -3.13554 -0.00002 -0.00040 -0.00003 -0.00043 -3.13597 D2 -0.01125 -0.00001 -0.00002 -0.00010 -0.00012 -0.01137 D3 0.00693 0.00002 -0.00002 0.00030 0.00028 0.00722 D4 3.13123 0.00003 0.00036 0.00023 0.00059 3.13182 D5 -0.00324 -0.00001 -0.00001 -0.00011 -0.00012 -0.00336 D6 -3.13867 -0.00001 -0.00019 -0.00007 -0.00026 -3.13893 D7 3.14139 0.00001 0.00009 0.00007 0.00016 3.14155 D8 0.00596 0.00000 -0.00009 0.00010 0.00002 0.00598 D9 0.01074 0.00000 0.00011 -0.00020 -0.00009 0.01065 D10 2.06947 0.00000 0.00014 -0.00030 -0.00016 2.06931 D11 -2.10901 -0.00001 0.00017 -0.00032 -0.00015 -2.10916 D12 3.13572 0.00001 0.00048 -0.00027 0.00021 3.13592 D13 -1.08875 0.00001 0.00050 -0.00036 0.00014 -1.08861 D14 1.01596 0.00000 0.00054 -0.00039 0.00015 1.01611 D15 2.04403 0.00000 0.00019 0.00055 0.00074 2.04478 D16 -2.14528 0.00001 0.00011 0.00073 0.00085 -2.14444 D17 -0.08055 0.00001 0.00013 0.00061 0.00075 -0.07981 D18 -1.09163 0.00000 0.00002 0.00059 0.00061 -1.09103 D19 1.00224 0.00001 -0.00006 0.00077 0.00071 1.00294 D20 3.06696 0.00000 -0.00004 0.00065 0.00061 3.06757 D21 -1.18176 0.00000 -0.00009 0.00063 0.00055 -1.18121 D22 3.00126 0.00000 -0.00003 0.00053 0.00051 3.00177 D23 0.95380 0.00000 0.00000 0.00054 0.00053 0.95433 D24 2.97726 0.00001 -0.00001 0.00061 0.00059 2.97785 D25 0.87709 0.00000 0.00004 0.00051 0.00055 0.87765 D26 -1.17038 0.00000 0.00007 0.00051 0.00058 -1.16979 D27 0.93394 0.00000 0.00001 0.00058 0.00059 0.93454 D28 -1.16622 0.00000 0.00007 0.00049 0.00055 -1.16567 D29 3.06950 0.00000 0.00009 0.00049 0.00058 3.07008 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002127 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-4.683155D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479844 0.770314 0.416611 2 1 0 -3.033292 0.102964 1.051862 3 1 0 -2.885587 1.756793 0.295787 4 6 0 2.296062 0.911130 -0.231508 5 1 0 2.958866 1.335891 -0.961277 6 1 0 2.186232 1.456016 0.688012 7 6 0 -1.367520 0.400174 -0.182056 8 1 0 -0.837445 1.096518 -0.806492 9 6 0 1.655063 -0.217963 -0.449162 10 1 0 1.790267 -0.736352 -1.383754 11 6 0 -0.736489 -0.963227 -0.046790 12 1 0 -1.342070 -1.584244 0.603938 13 1 0 -0.697946 -1.447875 -1.019188 14 6 0 0.706206 -0.876588 0.522287 15 1 0 1.054816 -1.884476 0.730976 16 1 0 0.687752 -0.330557 1.458103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073483 1.824450 0.000000 4 C 4.821739 5.540956 5.276616 0.000000 5 H 5.638973 6.440404 5.992913 1.073449 0.000000 6 H 4.723993 5.404310 5.095847 1.074467 1.825253 7 C 1.316310 2.094202 2.091239 3.699372 4.494482 8 H 2.073611 3.043415 2.417823 3.191214 3.806999 9 C 4.338630 4.933229 5.007206 1.316474 2.092039 10 H 4.872905 5.468400 5.558798 2.073089 2.416258 11 C 2.501838 2.760272 3.483459 3.569833 4.447233 12 H 2.621749 2.430543 3.693228 4.490086 5.429102 13 H 3.187012 3.485426 4.096930 3.892227 4.596192 14 C 3.588087 3.901771 4.459481 2.508343 3.488625 15 H 4.431767 4.556920 5.382844 3.206631 4.106080 16 H 3.511451 3.768175 4.298460 2.642581 3.713275 6 7 8 9 10 6 H 0.000000 7 C 3.808014 0.000000 8 H 3.391962 1.075079 0.000000 9 C 2.092250 3.096683 2.840448 0.000000 10 H 3.042282 3.564742 3.255382 1.077251 0.000000 11 C 3.864579 1.508429 2.197701 2.537094 2.867654 12 H 4.658237 2.134561 3.070903 3.458114 3.805440 13 H 4.434591 2.136447 2.557076 2.715560 2.613498 14 C 2.767487 2.535065 2.835782 1.509248 2.197236 15 H 3.527157 3.452675 3.851076 2.128447 2.516179 16 H 2.455672 2.729145 3.080773 2.141501 3.075119 11 12 13 14 15 11 C 0.000000 12 H 1.084360 0.000000 13 H 1.087166 1.751580 0.000000 14 C 1.553295 2.168613 2.161980 0.000000 15 H 2.159258 2.418955 2.515128 1.086701 0.000000 16 H 2.166434 2.534070 3.050497 1.083624 1.754456 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 -2.537642 -0.683507 -0.181364 2 1 0 -3.142667 0.061295 -0.665534 3 1 0 -2.954508 -1.671155 -0.125321 4 6 0 2.275326 -0.970121 -0.132875 5 1 0 3.007006 -1.486612 0.458880 6 1 0 2.042316 -1.402861 -1.088345 7 6 0 -1.352360 -0.402073 0.317204 8 1 0 -0.772644 -1.174064 0.790232 9 6 0 1.697150 0.135540 0.287044 10 1 0 1.956360 0.539835 1.251318 11 6 0 -0.702738 0.958209 0.262580 12 1 0 -1.362665 1.659574 -0.235838 13 1 0 -0.535990 1.326054 1.271943 14 6 0 0.659777 0.916629 -0.482102 15 1 0 1.010195 1.936596 -0.615494 16 1 0 0.515516 0.483276 -1.464769 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059619 1.9305705 1.6597450 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 217.6662119422 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) = -231.692661217 A.U. after 7 cycles Convg = 0.9736D-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 -0.000001254 -0.000002012 -0.000005454 2 1 -0.000000157 0.000000356 0.000002600 3 1 0.000001455 0.000000314 0.000002048 4 6 0.000006835 -0.000004064 0.000003332 5 1 -0.000000645 0.000000871 -0.000001635 6 1 -0.000001183 0.000001079 -0.000001278 7 6 0.000000862 0.000009945 -0.000001836 8 1 -0.000001049 -0.000002114 0.000001836 9 6 -0.000002994 0.000004466 0.000004771 10 1 -0.000003059 0.000000321 -0.000004343 11 6 0.000014102 -0.000010599 0.000009475 12 1 -0.000001925 -0.000002180 -0.000001129 13 1 0.000000067 0.000002120 -0.000002389 14 6 -0.000009237 -0.000001015 -0.000010604 15 1 0.000000583 -0.000001232 0.000004527 16 1 -0.000002404 0.000003745 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014102 RMS 0.000004530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012893 RMS 0.000002518 Search for a local minimum. Step number 9 out of a maximum of 78 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 3 4 5 6 7 8 9 DE= -4.84D-08 DEPred=-4.68D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.64D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00340 0.00504 0.01705 0.02037 Eigenvalues --- 0.03188 0.03201 0.03246 0.04133 0.04953 Eigenvalues --- 0.05070 0.05427 0.05536 0.09223 0.09802 Eigenvalues --- 0.12599 0.12900 0.15720 0.15949 0.15998 Eigenvalues --- 0.16006 0.16018 0.16143 0.19421 0.21839 Eigenvalues --- 0.22187 0.22933 0.30738 0.31512 0.32988 Eigenvalues --- 0.35316 0.35391 0.35781 0.36034 0.36403 Eigenvalues --- 0.36619 0.36624 0.36719 0.36792 0.36935 Eigenvalues --- 0.63224 0.63731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.40794212D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04608 -0.02512 -0.03203 0.00566 0.00541 Iteration 1 RMS(Cart)= 0.00025497 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48746 0.00000 0.00000 0.00000 0.00000 2.48747 R4 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R5 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R6 2.48778 0.00000 -0.00001 0.00001 0.00000 2.48778 R7 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03159 R8 2.85052 0.00001 0.00000 0.00003 0.00003 2.85055 R9 2.03571 0.00000 0.00001 0.00001 0.00001 2.03572 R10 2.85207 0.00000 -0.00001 0.00000 -0.00001 2.85206 R11 2.04914 0.00000 -0.00001 0.00001 0.00000 2.04914 R12 2.05445 0.00000 0.00001 0.00000 0.00001 2.05445 R13 2.93530 -0.00001 -0.00002 -0.00004 -0.00005 2.93525 R14 2.05357 0.00000 0.00000 0.00001 0.00001 2.05357 R15 2.04775 0.00000 0.00001 0.00000 0.00001 2.04776 A1 2.02915 0.00000 0.00000 0.00000 -0.00001 2.02915 A2 2.12862 0.00000 -0.00001 0.00001 0.00000 2.12862 A3 2.12541 0.00000 0.00001 -0.00001 0.00001 2.12541 A4 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A5 2.12659 0.00000 -0.00001 0.00000 -0.00001 2.12658 A6 2.12546 0.00000 0.00001 0.00000 0.00001 2.12548 A7 2.09287 0.00000 0.00000 0.00000 0.00001 2.09288 A8 2.17351 0.00000 -0.00003 0.00001 -0.00002 2.17349 A9 2.01669 0.00000 0.00003 -0.00001 0.00001 2.01670 A10 2.08869 0.00000 -0.00002 -0.00001 -0.00002 2.08866 A11 2.18215 0.00000 0.00002 0.00002 0.00005 2.18220 A12 2.01234 0.00000 -0.00001 -0.00002 -0.00003 2.01231 A13 1.91540 0.00000 -0.00001 0.00000 -0.00001 1.91540 A14 1.91511 0.00000 0.00001 -0.00002 -0.00001 1.91511 A15 1.95087 -0.00001 -0.00002 -0.00001 -0.00003 1.95084 A16 1.87680 0.00000 0.00000 0.00000 0.00000 1.87680 A17 1.90794 0.00000 0.00002 0.00003 0.00004 1.90798 A18 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A19 1.95245 0.00000 -0.00002 0.00001 -0.00001 1.95243 A20 1.90357 0.00000 0.00000 0.00001 0.00001 1.90358 A21 1.92482 0.00000 0.00002 -0.00002 0.00001 1.92483 A22 1.89292 0.00000 0.00001 0.00001 0.00001 1.89293 A23 1.90571 0.00000 0.00000 -0.00001 -0.00001 1.90570 A24 1.88280 0.00000 -0.00001 0.00000 -0.00001 1.88279 D1 -3.13597 0.00000 0.00001 0.00001 0.00002 -3.13595 D2 -0.01137 0.00000 0.00001 0.00001 0.00002 -0.01134 D3 0.00722 0.00000 -0.00001 -0.00002 -0.00002 0.00719 D4 3.13182 0.00000 0.00000 -0.00002 -0.00002 3.13180 D5 -0.00336 0.00000 -0.00001 0.00004 0.00003 -0.00333 D6 -3.13893 0.00000 -0.00001 0.00003 0.00001 -3.13892 D7 3.14155 0.00000 -0.00002 -0.00002 -0.00004 3.14151 D8 0.00598 0.00000 -0.00002 -0.00003 -0.00005 0.00592 D9 0.01065 0.00000 0.00018 -0.00013 0.00005 0.01070 D10 2.06931 0.00000 0.00018 -0.00014 0.00005 2.06935 D11 -2.10916 0.00000 0.00018 -0.00016 0.00002 -2.10914 D12 3.13592 0.00000 0.00018 -0.00013 0.00006 3.13598 D13 -1.08861 0.00000 0.00019 -0.00014 0.00005 -1.08856 D14 1.01611 0.00000 0.00018 -0.00016 0.00002 1.01613 D15 2.04478 0.00000 0.00007 0.00041 0.00048 2.04526 D16 -2.14444 0.00000 0.00006 0.00043 0.00049 -2.14394 D17 -0.07981 0.00000 0.00006 0.00043 0.00049 -0.07932 D18 -1.09103 0.00000 0.00006 0.00040 0.00046 -1.09057 D19 1.00294 0.00000 0.00005 0.00042 0.00048 1.00342 D20 3.06757 0.00000 0.00006 0.00042 0.00047 3.06805 D21 -1.18121 0.00000 0.00000 -0.00016 -0.00016 -1.18137 D22 3.00177 0.00000 0.00002 -0.00019 -0.00017 3.00160 D23 0.95433 0.00000 0.00002 -0.00018 -0.00016 0.95417 D24 2.97785 0.00000 0.00002 -0.00018 -0.00016 2.97769 D25 0.87765 0.00000 0.00003 -0.00021 -0.00017 0.87747 D26 -1.16979 0.00000 0.00004 -0.00020 -0.00016 -1.16996 D27 0.93454 0.00000 0.00000 -0.00019 -0.00019 0.93435 D28 -1.16567 0.00000 0.00002 -0.00022 -0.00020 -1.16587 D29 3.07008 0.00000 0.00002 -0.00021 -0.00019 3.06989 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001137 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-5.259957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0734 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0745 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3165 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R8 R(7,11) 1.5084 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R10 R(9,14) 1.5092 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0844 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0872 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5533 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.262 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.9612 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.7768 -DE/DX = 0.0 ! ! A4 A(5,4,6) 116.3751 -DE/DX = 0.0 ! ! A5 A(5,4,9) 121.8447 -DE/DX = 0.0 ! ! A6 A(6,4,9) 121.78 -DE/DX = 0.0 ! ! A7 A(1,7,8) 119.9126 -DE/DX = 0.0 ! ! A8 A(1,7,11) 124.5332 -DE/DX = 0.0 ! ! A9 A(8,7,11) 115.5476 -DE/DX = 0.0 ! ! A10 A(4,9,10) 119.6728 -DE/DX = 0.0 ! ! A11 A(4,9,14) 125.028 -DE/DX = 0.0 ! ! A12 A(10,9,14) 115.2984 -DE/DX = 0.0 ! ! A13 A(7,11,12) 109.7445 -DE/DX = 0.0 ! ! A14 A(7,11,13) 109.728 -DE/DX = 0.0 ! ! A15 A(7,11,14) 111.7765 -DE/DX = 0.0 ! ! A16 A(12,11,13) 107.5325 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.3167 -DE/DX = 0.0 ! ! A18 A(13,11,14) 108.6404 -DE/DX = 0.0 ! ! A19 A(9,14,11) 111.867 -DE/DX = 0.0 ! ! A20 A(9,14,15) 109.0667 -DE/DX = 0.0 ! ! A21 A(9,14,16) 110.2843 -DE/DX = 0.0 ! ! A22 A(11,14,15) 108.4562 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.1889 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.8766 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -179.6778 -DE/DX = 0.0 ! ! D2 D(2,1,7,11) -0.6513 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) 0.4135 -DE/DX = 0.0 ! ! D4 D(3,1,7,11) 179.44 -DE/DX = 0.0 ! ! D5 D(5,4,9,10) -0.1926 -DE/DX = 0.0 ! ! D6 D(5,4,9,14) -179.8475 -DE/DX = 0.0 ! ! D7 D(6,4,9,10) 179.9974 -DE/DX = 0.0 ! ! D8 D(6,4,9,14) 0.3425 -DE/DX = 0.0 ! ! D9 D(1,7,11,12) 0.6105 -DE/DX = 0.0 ! ! D10 D(1,7,11,13) 118.5626 -DE/DX = 0.0 ! ! D11 D(1,7,11,14) -120.846 -DE/DX = 0.0 ! ! D12 D(8,7,11,12) 179.6752 -DE/DX = 0.0 ! ! D13 D(8,7,11,13) -62.3727 -DE/DX = 0.0 ! ! D14 D(8,7,11,14) 58.2187 -DE/DX = 0.0 ! ! D15 D(4,9,14,11) 117.1571 -DE/DX = 0.0 ! ! D16 D(4,9,14,15) -122.8671 -DE/DX = 0.0 ! ! D17 D(4,9,14,16) -4.5726 -DE/DX = 0.0 ! ! D18 D(10,9,14,11) -62.5113 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) 57.4645 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) 175.759 -DE/DX = 0.0 ! ! D21 D(7,11,14,9) -67.6784 -DE/DX = 0.0 ! ! D22 D(7,11,14,15) 171.9888 -DE/DX = 0.0 ! ! D23 D(7,11,14,16) 54.6792 -DE/DX = 0.0 ! ! D24 D(12,11,14,9) 170.6182 -DE/DX = 0.0 ! ! D25 D(12,11,14,15) 50.2855 -DE/DX = 0.0 ! ! D26 D(12,11,14,16) -67.0242 -DE/DX = 0.0 ! ! D27 D(13,11,14,9) 53.5451 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -66.7877 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 175.9026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479844 0.770314 0.416611 2 1 0 -3.033292 0.102964 1.051862 3 1 0 -2.885587 1.756793 0.295787 4 6 0 2.296062 0.911130 -0.231508 5 1 0 2.958866 1.335891 -0.961277 6 1 0 2.186232 1.456016 0.688012 7 6 0 -1.367520 0.400174 -0.182056 8 1 0 -0.837445 1.096518 -0.806492 9 6 0 1.655063 -0.217963 -0.449162 10 1 0 1.790267 -0.736352 -1.383754 11 6 0 -0.736489 -0.963227 -0.046790 12 1 0 -1.342070 -1.584244 0.603938 13 1 0 -0.697946 -1.447875 -1.019188 14 6 0 0.706206 -0.876588 0.522287 15 1 0 1.054816 -1.884476 0.730976 16 1 0 0.687752 -0.330557 1.458103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074805 0.000000 3 H 1.073483 1.824450 0.000000 4 C 4.821739 5.540956 5.276616 0.000000 5 H 5.638973 6.440404 5.992913 1.073449 0.000000 6 H 4.723993 5.404310 5.095847 1.074467 1.825253 7 C 1.316310 2.094202 2.091239 3.699372 4.494482 8 H 2.073611 3.043415 2.417823 3.191214 3.806999 9 C 4.338630 4.933229 5.007206 1.316474 2.092039 10 H 4.872905 5.468400 5.558798 2.073089 2.416258 11 C 2.501838 2.760272 3.483459 3.569833 4.447233 12 H 2.621749 2.430543 3.693228 4.490086 5.429102 13 H 3.187012 3.485426 4.096930 3.892227 4.596192 14 C 3.588087 3.901771 4.459481 2.508343 3.488625 15 H 4.431767 4.556920 5.382844 3.206631 4.106080 16 H 3.511451 3.768175 4.298460 2.642581 3.713275 6 7 8 9 10 6 H 0.000000 7 C 3.808014 0.000000 8 H 3.391962 1.075079 0.000000 9 C 2.092250 3.096683 2.840448 0.000000 10 H 3.042282 3.564742 3.255382 1.077251 0.000000 11 C 3.864579 1.508429 2.197701 2.537094 2.867654 12 H 4.658237 2.134561 3.070903 3.458114 3.805440 13 H 4.434591 2.136447 2.557076 2.715560 2.613498 14 C 2.767487 2.535065 2.835782 1.509248 2.197236 15 H 3.527157 3.452675 3.851076 2.128447 2.516179 16 H 2.455672 2.729145 3.080773 2.141501 3.075119 11 12 13 14 15 11 C 0.000000 12 H 1.084360 0.000000 13 H 1.087166 1.751580 0.000000 14 C 1.553295 2.168613 2.161980 0.000000 15 H 2.159258 2.418955 2.515128 1.086701 0.000000 16 H 2.166434 2.534070 3.050497 1.083624 1.754456 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 -2.537642 -0.683507 -0.181364 2 1 0 -3.142667 0.061295 -0.665534 3 1 0 -2.954508 -1.671155 -0.125321 4 6 0 2.275326 -0.970121 -0.132875 5 1 0 3.007006 -1.486612 0.458880 6 1 0 2.042316 -1.402861 -1.088345 7 6 0 -1.352360 -0.402073 0.317204 8 1 0 -0.772644 -1.174064 0.790232 9 6 0 1.697150 0.135540 0.287044 10 1 0 1.956360 0.539835 1.251318 11 6 0 -0.702738 0.958209 0.262580 12 1 0 -1.362665 1.659574 -0.235838 13 1 0 -0.535990 1.326054 1.271943 14 6 0 0.659777 0.916629 -0.482102 15 1 0 1.010195 1.936596 -0.615494 16 1 0 0.515516 0.483276 -1.464769 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059619 1.9305705 1.6597450 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59745 -0.54804 -0.52247 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18421 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36381 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86677 0.87428 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10364 1.11572 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40320 1.43621 Alpha virt. eigenvalues -- 1.44692 1.53725 1.59671 1.63881 1.66025 Alpha virt. eigenvalues -- 1.73922 1.77063 2.01317 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195741 0.399797 0.396778 0.000054 0.000000 0.000004 2 H 0.399797 0.472547 -0.021972 0.000000 0.000000 0.000000 3 H 0.396778 -0.021972 0.467844 0.000000 0.000000 0.000000 4 C 0.000054 0.000000 0.000000 5.195669 0.395993 0.399408 5 H 0.000000 0.000000 0.000000 0.395993 0.466343 -0.021369 6 H 0.000004 0.000000 0.000000 0.399408 -0.021369 0.464951 7 C 0.544562 -0.054820 -0.051773 0.000109 0.000002 0.000067 8 H -0.038969 0.002189 -0.001941 0.001677 0.000035 0.000050 9 C 0.000198 -0.000001 0.000001 0.541959 -0.051576 -0.054379 10 H 0.000000 0.000000 0.000000 -0.041058 -0.002096 0.002299 11 C -0.080365 -0.001840 0.002671 0.000612 -0.000071 0.000001 12 H 0.001973 0.002396 0.000058 -0.000048 0.000001 0.000000 13 H 0.000664 0.000083 -0.000066 0.000181 0.000000 0.000006 14 C 0.000541 0.000012 -0.000070 -0.078912 0.002579 -0.001786 15 H -0.000026 -0.000001 0.000001 0.001064 -0.000063 0.000055 16 H 0.000863 0.000046 -0.000011 0.001848 0.000054 0.002247 7 8 9 10 11 12 1 C 0.544562 -0.038969 0.000198 0.000000 -0.080365 0.001973 2 H -0.054820 0.002189 -0.000001 0.000000 -0.001840 0.002396 3 H -0.051773 -0.001941 0.000001 0.000000 0.002671 0.000058 4 C 0.000109 0.001677 0.541959 -0.041058 0.000612 -0.000048 5 H 0.000002 0.000035 -0.051576 -0.002096 -0.000071 0.000001 6 H 0.000067 0.000050 -0.054379 0.002299 0.000001 0.000000 7 C 5.290716 0.394983 -0.000174 0.000154 0.265660 -0.050613 8 H 0.394983 0.441871 0.004260 0.000078 -0.039530 0.002173 9 C -0.000174 0.004260 5.288905 0.397760 -0.091474 0.003525 10 H 0.000154 0.000078 0.397760 0.460395 0.000041 -0.000037 11 C 0.265660 -0.039530 -0.091474 0.000041 5.462599 0.393960 12 H -0.050613 0.002173 0.003525 -0.000037 0.393960 0.491685 13 H -0.048369 -0.000048 -0.001452 0.001975 0.383744 -0.023284 14 C -0.090446 -0.001727 0.270175 -0.040625 0.248865 -0.037511 15 H 0.004085 0.000020 -0.048690 -0.000658 -0.044836 -0.002191 16 H -0.000313 0.000339 -0.048850 0.002209 -0.041341 -0.000745 13 14 15 16 1 C 0.000664 0.000541 -0.000026 0.000863 2 H 0.000083 0.000012 -0.000001 0.000046 3 H -0.000066 -0.000070 0.000001 -0.000011 4 C 0.000181 -0.078912 0.001064 0.001848 5 H 0.000000 0.002579 -0.000063 0.000054 6 H 0.000006 -0.001786 0.000055 0.002247 7 C -0.048369 -0.090446 0.004085 -0.000313 8 H -0.000048 -0.001727 0.000020 0.000339 9 C -0.001452 0.270175 -0.048690 -0.048850 10 H 0.001975 -0.040625 -0.000658 0.002209 11 C 0.383744 0.248865 -0.044836 -0.041341 12 H -0.023284 -0.037511 -0.002191 -0.000745 13 H 0.514255 -0.048714 -0.000458 0.003157 14 C -0.048714 5.455907 0.386852 0.388733 15 H -0.000458 0.386852 0.503835 -0.021921 16 H 0.003157 0.388733 -0.021921 0.489412 Mulliken atomic charges: 1 1 C -0.421816 2 H 0.201564 3 H 0.208480 4 C -0.418557 5 H 0.210167 6 H 0.208448 7 C -0.203829 8 H 0.234540 9 C -0.210186 10 H 0.219563 11 C -0.458696 12 H 0.218661 13 H 0.218325 14 C -0.453873 15 H 0.222933 16 H 0.224274 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011773 4 C 0.000059 7 C 0.030712 9 C 0.009377 11 C -0.021710 14 C -0.006665 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2969 Z= 0.0518 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0493 YY= -37.4363 ZZ= -39.2199 XY= -0.8889 XZ= 2.1023 YZ= 0.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4656 ZZ= -0.3181 XY= -0.8889 XZ= 2.1023 YZ= 0.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7513 YYY= -0.4756 ZZZ= 0.0846 XYY= -0.1274 XXY= -4.9211 XXZ= -1.0474 XZZ= 4.0035 YZZ= 0.8158 YYZ= -0.1323 XYZ= 1.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6965 YYYY= -212.9496 ZZZZ= -89.9989 XXXY= -11.2025 XXXZ= 30.2979 YYYX= 2.8021 YYYZ= -1.4199 ZZZX= 2.5807 ZZZY= 2.9695 XXYY= -148.5121 XXZZ= -145.8531 YYZZ= -50.9682 XXYZ= -1.3013 YYXZ= -0.0195 ZZXY= -3.3504 N-N= 2.176662119422D+02 E-N=-9.735492305123D+02 KE= 2.312810116556D+02 1|1|UNPC-CHWS-271|FOpt|RHF|3-21G|C6H10|KM1710|03-Dec-2012|0||# opt rhf /3-21g geom=connectivity||Title Card Required||0,1|C,-2.4798438144,0.7 70314423,0.4166110745|H,-3.0332921973,0.1029642037,1.0518617463|H,-2.8 855867056,1.7567933534,0.2957873898|C,2.2960621931,0.9111304698,-0.231 5080958|H,2.9588664693,1.3358905646,-0.9612769593|H,2.1862319753,1.456 0163537,0.6880118592|C,-1.3675196097,0.4001735453,-0.1820555473|H,-0.8 374452307,1.0965178983,-0.8064921831|C,1.6550634861,-0.217963175,-0.44 91617808|H,1.7902667969,-0.7363523308,-1.3837535259|C,-0.7364893172,-0 .9632269775,-0.0467896886|H,-1.3420702194,-1.5842444986,0.6039380678|H ,-0.6979455242,-1.4478753998,-1.0191883666|C,0.7062060584,-0.876587608 8,0.5222874837|H,1.0548160046,-1.8844761903,0.730976279|H,0.687752235, -0.3305568411,1.4581033072||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6926612|RMSD=9.736e-009|RMSF=4.530e-006|Dipole=0.0578334,-0.12013,-0. 0138832|Quadrupole=-1.197073,1.0708128,0.1262602,0.5326142,-1.5153497, -0.0473698|PG=C01 [X(C6H10)]||@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 18:32:30 2012.