Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_321g_for mos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt hf/3-21g geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------ Gauche 3 _ 3-21G for MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.3598 3.81043 3.12958 H -2.82664 4.73491 3.05226 H -4.4298 3.81043 3.12958 C -2.68453 2.63955 3.22751 H -3.21769 1.71507 3.30484 C -1.14453 2.63955 3.22751 H -0.78786 3.64835 3.22732 H -0.78786 2.13497 2.35396 C -0.63119 1.91383 4.48506 H -0.98786 2.4184 5.35861 H 0.43881 1.91383 4.48506 C -1.14453 0.4619 4.48534 H -0.73699 -0.24782 3.79606 C -2.11065 0.08002 5.35559 H -2.52201 0.78524 6.04722 H -2.4633 -0.93019 5.35107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 4.77 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -115.23 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 124.77 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -175.23 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 64.77 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -55.23 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 72.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -108.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -168.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 12.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -48.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 132.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -3.359801 3.810435 3.129580 2 1 0 -2.826637 4.734912 3.052257 3 1 0 -4.429801 3.810435 3.129580 4 6 0 -2.684527 2.639546 3.227513 5 1 0 -3.217691 1.715069 3.304837 6 6 0 -1.144527 2.639546 3.227513 7 1 0 -0.787860 3.648352 3.227318 8 1 0 -0.787860 2.134974 2.353960 9 6 0 -0.631194 1.913826 4.485059 10 1 0 -0.987861 2.418399 5.358612 11 1 0 0.438806 1.913826 4.485059 12 6 0 -1.144528 0.461901 4.485339 13 1 0 -0.736995 -0.247823 3.796058 14 6 0 -2.110647 0.080015 5.355594 15 1 0 -2.522009 0.785237 6.047219 16 1 0 -2.463298 -0.930191 5.351065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.578896 2.316866 3.646856 2.148263 3.106069 8 H 3.166013 3.376967 4.083196 2.148263 2.642832 9 C 3.588836 3.851158 4.456889 2.514809 2.849981 10 H 3.540120 3.750547 4.330508 2.732977 3.112042 11 H 4.456890 4.546930 5.397943 3.444314 3.847388 12 C 4.237712 4.810597 4.883010 2.948875 2.694814 13 H 4.877782 5.454126 5.527248 3.528884 3.201265 14 C 4.520127 5.242715 4.924392 3.377760 2.846849 15 H 4.285596 4.966138 4.615637 3.378700 2.978124 16 H 5.311520 6.124535 5.592465 4.159500 3.428347 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468847 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732977 1.540000 2.148263 13 H 2.970896 3.937795 2.785669 2.271265 3.100524 14 C 3.466023 4.360315 3.870714 2.511867 2.593973 15 H 3.645087 4.376818 4.297583 2.699859 2.344143 16 H 4.357941 5.317936 4.602713 3.492135 3.659238 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.555378 1.070000 0.000000 14 C 3.258896 1.355200 2.103938 0.000000 15 H 3.532772 2.107479 3.053066 1.070000 0.000000 16 H 4.154588 2.103938 2.421527 1.070000 1.852234 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 -2.455810 -0.693051 0.168741 2 1 0 -3.045453 0.081002 0.613785 3 1 0 -2.838955 -1.690615 0.114281 4 6 0 -1.225399 -0.414300 -0.326188 5 1 0 -0.635757 -1.188353 -0.771233 6 6 0 -0.673957 1.021446 -0.247808 7 1 0 -1.358141 1.636997 0.297986 8 1 0 -0.553834 1.411864 -1.236769 9 6 0 0.689309 1.009350 0.468402 10 1 0 0.569186 0.618932 1.457364 11 1 0 1.072455 2.006914 0.522862 12 6 0 1.674021 0.123417 -0.317133 13 1 0 2.064702 0.461640 -1.254082 14 6 0 2.047453 -1.083106 0.174209 15 1 0 1.660134 -1.426696 1.110601 16 1 0 2.731965 -1.694227 -0.376132 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3176557 2.1398162 1.7604647 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -4.640808734978 -1.309675678459 0.318873546423 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -4.640808734978 -1.309675678459 0.318873546423 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.640808734978 -1.309675678459 0.318873546423 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H2 Shell 4 S 2 bf 10 - 10 -5.755071797034 0.153071622485 1.159885057740 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H2 Shell 5 S 1 bf 11 - 11 -5.755071797034 0.153071622485 1.159885057740 0.1831915800D+00 0.1000000000D+01 Atom H3 Shell 6 S 2 bf 12 - 12 -5.364847653681 -3.194798680960 0.215960647425 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H3 Shell 7 S 1 bf 13 - 13 -5.364847653681 -3.194798680960 0.215960647425 0.1831915800D+00 0.1000000000D+01 Atom C4 Shell 8 S 3 bf 14 - 14 -2.315669432261 -0.782913868865 -0.616406764452 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 9 SP 2 bf 15 - 18 -2.315669432261 -0.782913868865 -0.616406764452 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 10 SP 1 bf 19 - 22 -2.315669432261 -0.782913868865 -0.616406764452 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 11 S 2 bf 23 - 23 -1.201406378645 -2.245661146890 -1.457418264920 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 12 S 1 bf 24 - 24 -1.201406378645 -2.245661146890 -1.457418264920 0.1831915800D+00 0.1000000000D+01 Atom C6 Shell 13 S 3 bf 25 - 25 -1.273594726837 1.930253816977 -0.468289134118 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C6 Shell 14 SP 2 bf 26 - 29 -1.273594726837 1.930253816977 -0.468289134118 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C6 Shell 15 SP 1 bf 30 - 33 -1.273594726837 1.930253816977 -0.468289134118 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H7 Shell 16 S 2 bf 34 - 34 -2.566514249827 3.093475432730 0.563111250258 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 17 S 1 bf 35 - 35 -2.566514249827 3.093475432730 0.563111250258 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 18 S 2 bf 36 - 36 -1.046594317994 2.668036652152 -2.337154962368 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 19 S 1 bf 37 - 37 -1.046594317994 2.668036652152 -2.337154962368 0.1831915800D+00 0.1000000000D+01 Atom C9 Shell 20 S 3 bf 38 - 38 1.302606130419 1.907395298433 0.885152425076 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C9 Shell 21 SP 2 bf 39 - 42 1.302606130419 1.907395298433 0.885152425076 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C9 Shell 22 SP 1 bf 43 - 46 1.302606130419 1.907395298433 0.885152425076 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 1.075605091350 1.169612863079 2.754018333779 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 1.075605091350 1.169612863079 2.754018333779 0.1831915800D+00 0.1000000000D+01 Atom H11 Shell 25 S 2 bf 49 - 49 2.026645984905 3.792517926925 0.988065591394 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H11 Shell 26 S 1 bf 50 - 50 2.026645984905 3.792517926925 0.988065591394 0.1831915800D+00 0.1000000000D+01 Atom C12 Shell 27 S 3 bf 51 - 51 3.163441645033 0.233224830060 -0.599294237111 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C12 Shell 28 SP 2 bf 52 - 55 3.163441645033 0.233224830060 -0.599294237111 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C12 Shell 29 SP 1 bf 56 - 59 3.163441645033 0.233224830060 -0.599294237111 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 3.901720450631 0.872372535416 -2.369872332063 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 3.901720450631 0.872372535416 -2.369872332063 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 3.869125065083 -2.046774195669 0.329207425461 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 3.869125065083 -2.046774195669 0.329207425461 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 3.869125065083 -2.046774195669 0.329207425461 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 3.137198354955 -2.696064268572 2.098732170368 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 3.137198354955 -2.696064268572 2.098732170368 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 5.162664836581 -3.201624151226 -0.710787059283 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 5.162664836581 -3.201624151226 -0.710787059283 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038804273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723214. 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. SCF Done: E(RHF) = -231.683346664 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17895 -11.17158 -11.16599 -11.16537 -11.16181 Alpha occ. eigenvalues -- -11.15585 -1.09574 -1.03593 -0.97095 -0.85848 Alpha occ. eigenvalues -- -0.76801 -0.75107 -0.65170 -0.63579 -0.59680 Alpha occ. eigenvalues -- -0.58880 -0.54797 -0.52633 -0.51120 -0.47384 Alpha occ. eigenvalues -- -0.46425 -0.35730 -0.34667 Alpha virt. eigenvalues -- 0.17338 0.19159 0.29487 0.30126 0.30612 Alpha virt. eigenvalues -- 0.31688 0.32883 0.36554 0.36731 0.37443 Alpha virt. eigenvalues -- 0.38329 0.38944 0.43767 0.48698 0.51152 Alpha virt. eigenvalues -- 0.57752 0.58320 0.87243 0.88989 0.94520 Alpha virt. eigenvalues -- 0.95988 0.97568 1.01830 1.02531 1.02758 Alpha virt. eigenvalues -- 1.08420 1.09522 1.09749 1.10194 1.14126 Alpha virt. eigenvalues -- 1.17799 1.19801 1.30121 1.32242 1.35533 Alpha virt. eigenvalues -- 1.35952 1.38777 1.39802 1.41133 1.43932 Alpha virt. eigenvalues -- 1.45667 1.47465 1.62207 1.64612 1.66639 Alpha virt. eigenvalues -- 1.75263 1.79424 2.00478 2.08812 2.31815 Alpha virt. eigenvalues -- 2.48894 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17895 -11.17158 -11.16599 -11.16537 -11.16181 1 1 C 1S -0.00296 -0.00409 0.00315 -0.01493 -0.00037 2 2S -0.00104 -0.00429 0.00044 -0.00254 -0.00006 3 2PX 0.00011 -0.00160 0.00006 -0.00070 0.00006 4 2PY -0.00007 -0.00060 0.00007 -0.00055 0.00004 5 2PZ 0.00003 0.00052 0.00029 0.00015 0.00003 6 3S 0.00668 0.02870 -0.00011 0.00340 0.00031 7 3PX 0.00301 0.01328 -0.00023 0.00246 0.00008 8 3PY 0.00086 0.00771 0.00001 -0.00150 -0.00130 9 3PZ -0.00153 -0.00387 -0.00110 -0.00154 -0.00058 10 2 H 1S -0.00018 -0.00168 -0.00003 0.00023 0.00014 11 2S -0.00009 -0.00133 0.00057 0.00029 0.00047 12 3 H 1S -0.00017 -0.00061 -0.00003 -0.00046 -0.00012 13 2S 0.00011 0.00240 -0.00002 0.00047 -0.00069 14 4 C 1S -0.00346 0.98633 0.03927 0.01016 -0.00442 15 2S -0.00004 0.09857 0.00235 -0.00073 -0.00004 16 2PX -0.00117 -0.00030 -0.00077 0.00029 -0.00004 17 2PY -0.00054 0.00079 -0.00058 -0.00003 -0.00033 18 2PZ 0.00014 0.00057 -0.00038 -0.00010 -0.00027 19 3S -0.00622 -0.07708 -0.00203 0.01765 -0.00158 20 3PX 0.00502 0.00933 0.00067 0.00629 -0.00046 21 3PY 0.00231 -0.00720 -0.00116 0.01544 0.00334 22 3PZ -0.00131 -0.00657 0.00058 0.00141 0.00147 23 5 H 1S -0.00084 -0.00207 -0.00002 -0.00079 -0.00067 24 2S 0.00261 0.00997 -0.00100 0.00263 0.00462 25 6 C 1S -0.01752 -0.00570 -0.12628 0.97952 -0.01197 26 2S -0.00390 -0.00152 -0.01544 0.10377 -0.00078 27 2PX -0.00113 -0.00007 0.00067 0.00044 -0.00004 28 2PY 0.00069 -0.00018 0.00013 -0.00041 -0.00010 29 2PZ 0.00027 -0.00027 0.00020 0.00013 0.00001 30 3S 0.00561 0.01258 0.03254 -0.09088 -0.00129 31 3PX 0.00485 -0.00964 0.01136 -0.00160 0.00078 32 3PY -0.00053 -0.00826 -0.00064 0.00734 0.00137 33 3PZ -0.00072 0.00070 0.00537 -0.00197 -0.00009 34 7 H 1S -0.00014 -0.00105 -0.00113 0.00054 0.00011 35 2S 0.00222 -0.00186 -0.00188 0.01478 -0.00005 36 8 H 1S -0.00066 -0.00095 -0.00141 0.00053 -0.00005 37 2S -0.00154 0.00282 -0.00145 0.01494 0.00015 38 9 C 1S -0.00169 -0.04050 0.97843 0.12563 0.03624 39 2S -0.00113 -0.00632 0.10402 0.01135 0.00278 40 2PX 0.00012 0.00094 0.00002 -0.00075 -0.00042 41 2PY -0.00014 0.00101 -0.00027 0.00013 0.00067 42 2PZ -0.00045 0.00040 -0.00043 -0.00031 0.00012 43 3S 0.01417 0.00863 -0.09519 0.00766 -0.00126 44 3PX 0.00925 -0.00348 0.00246 -0.01155 0.00057 45 3PY -0.00833 -0.00392 0.00409 -0.00032 -0.00095 46 3PZ -0.00026 -0.00337 0.00726 -0.00363 -0.00102 47 10 H 1S -0.00119 -0.00110 0.00086 -0.00139 -0.00024 48 2S -0.00189 0.00068 0.01475 0.00238 0.00067 49 11 H 1S -0.00082 -0.00011 0.00083 -0.00078 -0.00004 50 2S 0.00164 0.00241 0.01469 0.00242 0.00105 51 12 C 1S 0.98708 0.00346 -0.00087 0.01711 0.00147 52 2S 0.09915 0.00052 -0.00113 -0.00033 -0.00317 53 2PX -0.00096 0.00027 -0.00035 0.00085 -0.00061 54 2PY -0.00039 -0.00007 0.00023 -0.00062 0.00183 55 2PZ 0.00072 -0.00017 -0.00009 -0.00001 -0.00096 56 3S -0.07799 -0.00239 0.01595 0.00509 0.02332 57 3PX 0.00423 0.00203 -0.01044 -0.00290 0.00423 58 3PY 0.00760 -0.00113 0.00965 0.00289 -0.01245 59 3PZ -0.01153 -0.00032 0.00727 0.00092 0.00520 60 13 H 1S -0.00198 0.00016 -0.00065 -0.00031 -0.00099 61 2S 0.00931 -0.00014 0.00208 -0.00076 0.00133 62 14 C 1S -0.00207 0.00593 -0.03743 0.00736 0.98608 63 2S -0.00393 0.00111 -0.00487 0.00095 0.09650 64 2PX 0.00052 -0.00012 0.00064 -0.00037 -0.00017 65 2PY -0.00159 0.00002 -0.00074 -0.00010 0.00008 66 2PZ 0.00035 -0.00008 -0.00004 0.00007 -0.00016 67 3S 0.02881 -0.00185 0.00553 -0.00016 -0.06925 68 3PX -0.00732 0.00022 -0.00046 0.00202 0.00237 69 3PY 0.01443 -0.00036 0.00259 -0.00004 -0.00701 70 3PZ -0.00130 0.00045 -0.00237 -0.00106 0.00319 71 15 H 1S -0.00170 0.00001 0.00008 0.00038 -0.00149 72 2S -0.00140 0.00013 -0.00005 0.00053 0.01249 73 16 H 1S -0.00056 0.00011 -0.00034 -0.00026 -0.00150 74 2S 0.00268 0.00014 0.00062 -0.00058 0.01275 6 7 8 9 10 O O O O O Eigenvalues -- -11.15585 -1.09574 -1.03593 -0.97095 -0.85848 1 1 C 1S 0.98669 -0.05409 0.10759 0.11007 0.08707 2 2S 0.09641 0.06146 -0.11710 -0.11820 -0.09054 3 2PX 0.00010 0.03942 -0.06305 -0.04481 0.00932 4 2PY 0.00000 0.01494 -0.01912 -0.00245 0.02366 5 2PZ -0.00004 -0.01393 0.02449 0.02026 -0.00127 6 3S -0.06948 0.09469 -0.23561 -0.26485 -0.25038 7 3PX -0.00752 -0.00348 -0.01046 -0.00981 0.00102 8 3PY -0.00142 0.00077 0.00206 0.00651 0.01419 9 3PZ 0.00310 0.00433 0.00661 0.00778 -0.00049 10 2 H 1S -0.00158 0.02540 -0.05334 -0.05764 -0.05674 11 2S 0.01250 0.00066 -0.00777 -0.01037 -0.01711 12 3 H 1S -0.00150 0.02196 -0.04928 -0.06212 -0.07327 13 2S 0.01274 -0.00348 0.00043 -0.01012 -0.02721 14 4 C 1S 0.00365 -0.08912 0.11874 0.06704 -0.02122 15 2S -0.00321 0.09849 -0.12741 -0.06754 0.02104 16 2PX 0.00207 -0.00540 0.05952 0.08604 0.07937 17 2PY 0.00032 0.02864 -0.00166 0.05976 0.08503 18 2PZ -0.00086 0.01441 -0.02424 -0.02174 -0.02773 19 3S 0.02362 0.18012 -0.25470 -0.18242 0.04995 20 3PX -0.01336 -0.01648 0.01524 0.01277 0.01896 21 3PY -0.00345 -0.00962 -0.01146 -0.00095 0.01748 22 3PZ 0.00524 0.00376 -0.00928 -0.00807 -0.00975 23 5 H 1S -0.00095 0.04359 -0.05189 -0.03883 0.01422 24 2S 0.00109 -0.00371 -0.00998 -0.00454 0.00099 25 6 C 1S 0.01497 -0.11791 0.05907 -0.09238 -0.11855 26 2S 0.00061 0.11361 -0.05210 0.08420 0.10106 27 2PX 0.00063 0.02316 0.04131 0.04873 -0.06980 28 2PY 0.00054 -0.02340 0.02918 0.03293 -0.00011 29 2PZ -0.00017 0.01372 0.00385 0.01575 -0.04473 30 3S 0.00060 0.29303 -0.17365 0.27423 0.43699 31 3PX -0.00039 -0.00021 -0.01423 0.00904 -0.00551 32 3PY -0.00155 -0.01413 0.00747 -0.00112 -0.01256 33 3PZ 0.00015 0.00228 -0.00088 0.00390 -0.01345 34 7 H 1S -0.00025 0.05482 -0.03574 0.05033 0.08475 35 2S 0.00020 -0.00461 -0.01012 0.00381 0.02526 36 8 H 1S -0.00004 0.05610 -0.02646 0.05453 0.09042 37 2S 0.00056 -0.00620 0.00640 0.00689 0.02453 38 9 C 1S -0.00132 -0.12144 -0.04274 -0.09905 0.11518 39 2S 0.00005 0.11688 0.03660 0.08958 -0.09852 40 2PX -0.00011 -0.01448 0.04785 -0.04650 -0.08193 41 2PY -0.00004 -0.02137 -0.02099 0.02954 -0.00876 42 2PZ 0.00017 -0.02599 -0.00373 -0.00717 -0.03628 43 3S -0.00102 0.29997 0.12989 0.29874 -0.42309 44 3PX -0.00001 0.00432 -0.00775 -0.00482 -0.01596 45 3PY 0.00091 -0.00048 -0.00553 0.00062 0.00522 46 3PZ -0.00059 -0.01302 -0.01358 -0.01139 0.00131 47 10 H 1S 0.00017 0.06022 0.02215 0.05058 -0.08143 48 2S 0.00053 -0.00205 0.00484 0.00079 -0.02194 49 11 H 1S -0.00007 0.05392 0.02138 0.06115 -0.09219 50 2S -0.00005 -0.01083 0.00200 0.01080 -0.03077 51 12 C 1S 0.00304 -0.09929 -0.11562 0.05947 0.02715 52 2S -0.00040 0.10929 0.12184 -0.06004 -0.02722 53 2PX 0.00028 -0.02045 0.01661 -0.05678 0.05130 54 2PY 0.00010 -0.00971 -0.05110 0.09752 -0.10207 55 2PZ -0.00004 0.02963 0.02829 -0.00369 -0.01936 56 3S 0.00200 0.19787 0.26296 -0.16163 -0.06877 57 3PX -0.00118 0.00133 -0.00080 0.00192 0.00754 58 3PY -0.00091 -0.01634 -0.01389 0.01260 -0.02912 59 3PZ 0.00090 0.00685 0.01429 -0.01032 -0.00448 60 13 H 1S 0.00001 0.04491 0.05685 -0.03172 -0.01900 61 2S 0.00041 0.00366 0.00690 -0.00711 -0.00256 62 14 C 1S 0.00062 -0.06476 -0.10531 0.11000 -0.08138 63 2S 0.00009 0.07166 0.11600 -0.11721 0.08366 64 2PX 0.00003 -0.01903 -0.01963 0.00744 0.01344 65 2PY -0.00009 0.04571 0.06141 -0.03926 -0.02026 66 2PZ 0.00004 -0.01336 -0.02227 0.02323 -0.01155 67 3S -0.00117 0.12305 0.22508 -0.27114 0.23768 68 3PX 0.00058 -0.00315 0.00416 -0.00298 0.00235 69 3PY -0.00047 -0.00050 0.00468 -0.00907 -0.00596 70 3PZ -0.00005 -0.00053 -0.00693 0.01365 -0.00851 71 15 H 1S 0.00010 0.03031 0.05206 -0.05820 0.05392 72 2S 0.00011 0.00225 0.00586 -0.01147 0.01622 73 16 H 1S -0.00002 0.02621 0.04955 -0.06295 0.06987 74 2S -0.00014 -0.00373 -0.00100 -0.01000 0.02844 11 12 13 14 15 O O O O O Eigenvalues -- -0.76801 -0.75107 -0.65170 -0.63579 -0.59680 1 1 C 1S 0.06284 0.06824 -0.00867 0.02154 0.00006 2 2S -0.06306 -0.06930 0.00711 -0.01778 0.00340 3 2PX 0.07754 0.11034 -0.02188 0.14974 0.05666 4 2PY -0.00473 -0.01934 -0.15816 0.11787 0.20182 5 2PZ -0.03879 -0.04948 -0.03632 -0.03586 0.00289 6 3S -0.21264 -0.23047 0.04237 -0.09620 -0.02124 7 3PX 0.02911 0.05115 -0.00868 0.08811 0.02204 8 3PY -0.01129 -0.01909 -0.10484 0.07645 0.14451 9 3PZ -0.01861 -0.02335 -0.03039 -0.01842 0.00446 10 2 H 1S -0.08390 -0.10856 -0.06544 -0.02637 0.07479 11 2S -0.04491 -0.06269 -0.04871 -0.01919 0.05303 12 3 H 1S -0.06183 -0.06715 0.10354 -0.12260 -0.13858 13 2S -0.03415 -0.03755 0.07592 -0.09399 -0.11455 14 4 C 1S -0.07925 -0.09474 0.00263 -0.03498 -0.01999 15 2S 0.07995 0.09637 -0.00352 0.03721 0.01944 16 2PX 0.06847 0.07107 0.03964 -0.11577 -0.08566 17 2PY -0.03313 -0.07841 -0.14379 0.02295 0.08847 18 2PZ -0.04535 -0.03619 -0.07358 0.07001 0.02293 19 3S 0.26841 0.32300 -0.00403 0.11440 0.07263 20 3PX 0.03216 0.04405 0.03621 -0.06241 -0.05969 21 3PY -0.01601 -0.03936 -0.09590 0.03427 0.07394 22 3PZ -0.02210 -0.01891 -0.05341 0.04380 0.02060 23 5 H 1S 0.10631 0.13602 0.08895 -0.03831 -0.05927 24 2S 0.05051 0.06903 0.06213 -0.03040 -0.04472 25 6 C 1S 0.02054 0.05287 -0.00115 0.02127 0.02044 26 2S -0.01757 -0.04861 0.00008 -0.01627 -0.01460 27 2PX -0.00043 0.03080 0.11179 -0.08970 -0.00462 28 2PY -0.08223 -0.09957 0.08627 0.01034 -0.05227 29 2PZ -0.05731 0.03130 -0.09779 0.13039 -0.13632 30 3S -0.07398 -0.20778 0.00577 -0.09702 -0.09507 31 3PX 0.00617 0.01982 0.07493 -0.06497 0.00467 32 3PY -0.04195 -0.05380 0.05687 0.02198 -0.03199 33 3PZ -0.03298 0.01591 -0.07665 0.10493 -0.11338 34 7 H 1S -0.05801 -0.07561 -0.04893 0.06912 -0.08002 35 2S -0.03502 -0.04008 -0.03561 0.05034 -0.05686 36 8 H 1S 0.00061 -0.07332 0.08846 -0.09866 0.05715 37 2S 0.00328 -0.04185 0.06498 -0.06838 0.04584 38 9 C 1S 0.03879 -0.04545 -0.01353 -0.01550 -0.00424 39 2S -0.03413 0.04162 0.00958 0.01288 0.00258 40 2PX 0.05610 -0.00374 -0.00043 -0.00245 0.15205 41 2PY -0.05352 -0.02379 0.15989 0.13114 0.05317 42 2PZ -0.07894 0.08537 -0.08909 0.09525 -0.12175 43 3S -0.14769 0.18198 0.06350 0.07747 0.02264 44 3PX 0.02625 -0.00261 0.00847 0.00460 0.11215 45 3PY -0.02118 -0.02020 0.11418 0.09229 0.04885 46 3PZ -0.04368 0.05019 -0.07410 0.06926 -0.10166 47 10 H 1S -0.06173 0.08490 -0.08136 0.03568 -0.09545 48 2S -0.03340 0.04327 -0.05559 0.02219 -0.06954 49 11 H 1S -0.04506 0.02162 0.10344 0.09596 0.07082 50 2S -0.02453 0.00650 0.07334 0.07193 0.05477 51 12 C 1S -0.09876 0.07161 0.03296 0.00873 0.00483 52 2S 0.09877 -0.07309 -0.03454 -0.00983 -0.00928 53 2PX 0.00635 -0.05113 0.02028 0.11042 -0.07563 54 2PY 0.05878 -0.02311 0.07899 0.02027 0.17097 55 2PZ -0.08534 0.09894 -0.10842 -0.12737 0.00935 56 3S 0.33906 -0.24378 -0.11104 -0.02933 -0.00823 57 3PX -0.00574 -0.02557 0.02192 0.07836 -0.04356 58 3PY 0.02926 -0.01890 0.04521 0.02144 0.10556 59 3PZ -0.04219 0.05438 -0.07863 -0.09564 0.00756 60 13 H 1S 0.13123 -0.12070 0.04865 0.08986 0.00956 61 2S 0.06888 -0.06651 0.04082 0.06285 0.01201 62 14 C 1S 0.08584 -0.03908 -0.02250 -0.00431 -0.00724 63 2S -0.08773 0.03837 0.01819 0.00236 0.00309 64 2PX -0.02184 -0.01330 0.10259 0.13337 -0.01149 65 2PY 0.09694 -0.06488 -0.15050 -0.06207 -0.12979 66 2PZ -0.06495 0.07179 -0.03514 -0.12548 0.15989 67 3S -0.28537 0.13931 0.10509 0.02843 0.05009 68 3PX -0.00513 -0.01631 0.06177 0.09170 -0.01244 69 3PY 0.03834 -0.02723 -0.08556 -0.02964 -0.07813 70 3PZ -0.03705 0.03905 -0.03117 -0.08909 0.11482 71 15 H 1S -0.11186 0.08145 0.00673 -0.08231 0.12814 72 2S -0.05769 0.04979 0.00445 -0.05766 0.10028 73 16 H 1S -0.08914 0.02844 0.12591 0.12054 -0.00198 74 2S -0.04876 0.01619 0.09436 0.09338 0.00281 16 17 18 19 20 O O O O O Eigenvalues -- -0.58880 -0.54797 -0.52633 -0.51120 -0.47384 1 1 C 1S 0.00560 -0.00090 0.01958 0.00508 0.01594 2 2S -0.00088 0.00280 -0.02764 -0.00664 -0.01807 3 2PX 0.16197 0.08598 -0.19671 -0.05058 -0.07930 4 2PY -0.07762 -0.11573 0.05652 -0.08511 -0.13703 5 2PZ -0.11077 -0.03224 0.10362 -0.03946 0.00511 6 3S -0.04446 -0.00523 -0.02220 -0.01534 -0.04273 7 3PX 0.10148 0.06573 -0.11753 -0.03722 -0.04876 8 3PY -0.06378 -0.10246 0.08228 -0.08463 -0.14029 9 3PZ -0.08044 -0.01882 0.07274 -0.04536 -0.01191 10 2 H 1S -0.13127 -0.10065 0.12762 -0.04418 -0.05960 11 2S -0.10576 -0.08424 0.12671 -0.03227 -0.04102 12 3 H 1S 0.00686 0.05764 -0.01325 0.07060 0.11000 13 2S 0.00050 0.04509 0.01007 0.06207 0.10706 14 4 C 1S -0.00438 0.01106 -0.00755 0.00059 -0.01275 15 2S 0.00675 -0.00719 0.00038 -0.00401 0.00918 16 2PX -0.16361 -0.05523 0.21646 0.01068 0.09790 17 2PY -0.09999 -0.01814 -0.06338 0.08389 0.15039 18 2PZ 0.01248 0.08297 -0.11236 -0.06040 -0.00766 19 3S 0.01139 -0.05593 0.05117 0.00668 0.04948 20 3PX -0.09848 -0.03754 0.18440 -0.00452 0.07255 21 3PY -0.05529 -0.00181 -0.08766 0.08423 0.13986 22 3PZ 0.00462 0.06496 -0.10255 -0.04072 -0.00114 23 5 H 1S -0.01264 -0.04709 0.16527 -0.02722 -0.02784 24 2S -0.01593 -0.03166 0.13103 -0.01551 -0.02587 25 6 C 1S -0.00238 -0.01276 0.00927 0.00140 -0.00953 26 2S 0.00351 0.01121 -0.01009 -0.00049 0.00918 27 2PX -0.11626 0.00453 -0.12582 -0.17333 -0.18257 28 2PY 0.19142 0.01542 0.04170 -0.02770 -0.12631 29 2PZ -0.03856 0.18771 0.08919 -0.17227 0.09069 30 3S 0.01954 0.04774 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-0.00003 0.00000 -0.00176 -0.00166 -0.00278 66 2PZ 0.00000 0.00000 -0.00005 0.00002 0.00014 67 3S -0.00152 -0.00005 -0.00804 -0.00321 -0.01146 68 3PX -0.00207 -0.00020 -0.00307 -0.00043 -0.00987 69 3PY -0.00159 -0.00023 -0.01124 -0.00699 -0.00724 70 3PZ -0.00012 -0.00004 -0.00055 -0.00057 -0.00002 71 15 H 1S 0.00000 0.00000 -0.00024 -0.00010 -0.00032 72 2S -0.00016 0.00004 -0.00127 -0.00016 0.00012 73 16 H 1S 0.00000 0.00000 0.00002 0.00003 0.00006 74 2S 0.00005 0.00000 0.00065 0.00056 0.00119 46 47 48 49 50 46 3PZ 0.20609 47 10 H 1S 0.07510 0.18461 48 2S 0.07929 0.08810 0.12114 49 11 H 1S -0.00023 -0.00021 -0.00477 0.18555 50 2S 0.00012 -0.00484 -0.01154 0.09189 0.12881 51 12 C 1S -0.00099 0.00000 0.00008 0.00000 0.00017 52 2S 0.00457 -0.00001 -0.00081 -0.00001 -0.00097 53 2PX 0.00831 -0.00003 -0.00128 -0.00002 -0.00036 54 2PY 0.00608 -0.00001 -0.00023 -0.00008 -0.00302 55 2PZ -0.00253 -0.00006 -0.00242 -0.00001 -0.00076 56 3S 0.02154 -0.00273 -0.00988 -0.00245 -0.01073 57 3PX 0.01129 -0.00177 -0.00546 -0.00043 0.00007 58 3PY 0.00545 -0.00020 0.00007 -0.00495 -0.01521 59 3PZ -0.01947 -0.00522 -0.01623 -0.00102 -0.00460 60 13 H 1S -0.00297 0.00000 0.00011 0.00000 -0.00011 61 2S -0.01050 0.00009 0.00149 -0.00020 -0.00044 62 14 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2S 0.00002 0.00000 -0.00011 0.00000 0.00002 64 2PX -0.00008 0.00000 -0.00004 0.00000 0.00006 65 2PY -0.00004 0.00000 -0.00026 0.00000 0.00001 66 2PZ -0.00020 0.00000 0.00001 0.00000 -0.00001 67 3S -0.00016 -0.00025 -0.00055 0.00004 0.00081 68 3PX -0.00096 0.00019 0.00127 0.00007 0.00121 69 3PY -0.00074 -0.00005 0.00025 -0.00002 -0.00018 70 3PZ -0.00044 -0.00007 0.00046 -0.00001 -0.00013 71 15 H 1S 0.00000 0.00000 0.00015 0.00000 0.00001 72 2S 0.00032 0.00013 0.00179 0.00000 0.00006 73 16 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 74 2S 0.00003 0.00001 0.00008 0.00000 -0.00006 51 52 53 54 55 51 12 C 1S 2.03864 52 2S 0.01973 0.11628 53 2PX 0.00000 0.00000 0.23881 54 2PY 0.00000 0.00000 0.00000 0.29976 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.27339 56 3S -0.07146 0.17717 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.12270 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.10675 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.13276 60 13 H 1S -0.00138 0.01278 0.00793 0.00692 0.04816 61 2S -0.00004 0.00831 0.00461 0.00439 0.02876 62 14 C 1S 0.00000 -0.00018 -0.00010 -0.00107 -0.00018 63 2S -0.00020 0.00301 0.00112 0.01223 0.00219 64 2PX -0.00011 0.00117 0.00408 0.00989 -0.00130 65 2PY -0.00107 0.01214 0.01005 0.03044 0.01280 66 2PZ -0.00017 0.00190 -0.00132 0.01284 0.00049 67 3S 0.00247 0.00575 0.00309 0.02857 0.00390 68 3PX 0.00037 0.00060 0.01853 0.01129 -0.00365 69 3PY 0.00105 0.01132 0.01221 0.00894 0.01025 70 3PZ -0.00041 0.00240 -0.00347 0.01207 0.00175 71 15 H 1S 0.00000 -0.00002 0.00000 -0.00010 -0.00006 72 2S 0.00013 -0.00132 0.00000 -0.00301 -0.00205 73 16 H 1S 0.00000 -0.00003 -0.00004 -0.00013 0.00000 74 2S 0.00027 -0.00171 -0.00098 -0.00409 0.00003 56 57 58 59 60 56 3S 0.71152 57 3PX 0.00000 0.25359 58 3PY 0.00000 0.00000 0.15672 59 3PZ 0.00000 0.00000 0.00000 0.24640 60 13 H 1S 0.06311 0.01179 0.00864 0.06874 0.18670 61 2S 0.04188 0.01118 0.00809 0.06399 0.08198 62 14 C 1S 0.00134 0.00017 0.00011 -0.00025 0.00000 63 2S 0.00969 0.00064 0.01414 0.00393 -0.00003 64 2PX 0.00386 0.02039 0.01126 -0.00303 0.00000 65 2PY 0.03435 0.01069 0.01049 0.01445 -0.00010 66 2PZ 0.00560 -0.00357 0.01227 0.00066 -0.00007 67 3S -0.04416 0.00221 0.02377 0.00384 -0.00242 68 3PX 0.00168 0.06747 0.01993 -0.00874 -0.00002 69 3PY 0.02321 0.02164 0.00028 0.01741 -0.00198 70 3PZ 0.00806 -0.00909 0.01866 0.00001 -0.00432 71 15 H 1S -0.00285 -0.00001 -0.00333 -0.00475 0.00000 72 2S -0.01081 -0.00003 -0.01045 -0.01387 0.00013 73 16 H 1S -0.00323 -0.00217 -0.00487 -0.00006 0.00000 74 2S -0.01454 -0.00521 -0.01512 -0.00005 -0.00027 61 62 63 64 65 61 2S 0.09515 62 14 C 1S 0.00019 2.03591 63 2S -0.00141 0.01858 0.11862 64 2PX 0.00000 0.00000 0.00000 0.24551 65 2PY -0.00257 0.00000 0.00000 0.00000 0.29801 66 2PZ -0.00183 0.00000 0.00000 0.00000 0.00000 67 3S -0.00809 -0.06612 0.17301 0.00000 0.00000 68 3PX -0.00004 0.00000 0.00000 0.12901 0.00000 69 3PY -0.00541 0.00000 0.00000 0.00000 0.10091 70 3PZ -0.01136 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00012 -0.00135 0.01257 0.00802 0.00673 72 2S 0.00170 0.00051 0.00770 0.00457 0.00491 73 16 H 1S -0.00037 -0.00133 0.01241 0.02588 0.02141 74 2S -0.00061 0.00070 0.00705 0.01652 0.01517 66 67 68 69 70 66 2PZ 0.27579 67 3S 0.00000 0.64006 68 3PX 0.00000 0.00000 0.26158 69 3PY 0.00000 0.00000 0.00000 0.14456 70 3PZ 0.12894 0.00000 0.00000 0.00000 0.23062 71 15 H 1S 0.04822 0.06508 0.01338 0.00528 0.06567 72 2S 0.02990 0.04830 0.01239 0.00546 0.06156 73 16 H 1S 0.01618 0.06245 0.03469 0.02380 0.02594 74 2S 0.00906 0.04388 0.03274 0.02397 0.02302 71 72 73 74 71 15 H 1S 0.18603 72 2S 0.08428 0.10177 73 16 H 1S -0.00015 -0.00401 0.18677 74 2S -0.00392 -0.01061 0.08616 0.10642 Gross orbital populations: 1 1 1 C 1S 1.98717 2 2S 0.39254 3 2PX 0.57481 4 2PY 0.56142 5 2PZ 0.44422 6 3S 0.95919 7 3PX 0.37264 8 3PY 0.54027 9 3PZ 0.59433 10 2 H 1S 0.47950 11 2S 0.31672 12 3 H 1S 0.47955 13 2S 0.31280 14 4 C 1S 1.98798 15 2S 0.38962 16 2PX 0.58193 17 2PY 0.54839 18 2PZ 0.42716 19 3S 0.93362 20 3PX 0.37438 21 3PY 0.42554 22 3PZ 0.54944 23 5 H 1S 0.47758 24 2S 0.27970 25 6 C 1S 1.98940 26 2S 0.34545 27 2PX 0.53693 28 2PY 0.52696 29 2PZ 0.55421 30 3S 1.13320 31 3PX 0.40455 32 3PY 0.42875 33 3PZ 0.53629 34 7 H 1S 0.48020 35 2S 0.29677 36 8 H 1S 0.47858 37 2S 0.29859 38 9 C 1S 1.98937 39 2S 0.34562 40 2PX 0.52293 41 2PY 0.55288 42 2PZ 0.54229 43 3S 1.13044 44 3PX 0.36012 45 3PY 0.50811 46 3PZ 0.49894 47 10 H 1S 0.47872 48 2S 0.29153 49 11 H 1S 0.47958 50 2S 0.29746 51 12 C 1S 1.98809 52 2S 0.38795 53 2PX 0.45832 54 2PY 0.57105 55 2PZ 0.52888 56 3S 0.93953 57 3PX 0.48867 58 3PY 0.34867 59 3PZ 0.51740 60 13 H 1S 0.48017 61 2S 0.29612 62 14 C 1S 1.98722 63 2S 0.39277 64 2PX 0.47322 65 2PY 0.57245 66 2PZ 0.53484 67 3S 0.96086 68 3PX 0.57398 69 3PY 0.37674 70 3PZ 0.54814 71 15 H 1S 0.47830 72 2S 0.30838 73 16 H 1S 0.47941 74 2S 0.31045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217070 0.399494 0.394287 0.533016 -0.036653 -0.085182 2 H 0.399494 0.467090 -0.019326 -0.053344 0.001833 -0.001866 3 H 0.394287 -0.019326 0.467852 -0.052049 -0.001088 0.002741 4 C 0.533016 -0.053344 -0.052049 5.309367 0.392210 0.282232 5 H -0.036653 0.001833 -0.001088 0.392210 0.424116 -0.031336 6 C -0.085182 -0.001866 0.002741 0.282232 -0.031336 5.461622 7 H 0.001023 0.002170 0.000090 -0.046178 0.001673 0.393958 8 H 0.000614 0.000118 -0.000066 -0.047087 0.000369 0.383526 9 C 0.001783 0.000023 -0.000079 -0.094968 -0.001706 0.234536 10 H 0.000790 0.000039 -0.000009 0.000068 0.000328 -0.043645 11 H -0.000044 -0.000002 0.000001 0.004262 0.000017 -0.044851 12 C 0.000239 -0.000005 0.000001 -0.008389 0.004712 -0.097064 13 H -0.000001 0.000000 0.000000 0.000158 0.000081 0.000512 14 C 0.000133 -0.000002 0.000002 -0.001634 0.002633 0.000594 15 H 0.000030 0.000000 0.000000 0.000359 -0.000004 0.000045 16 H 0.000001 0.000000 0.000000 0.000020 0.000098 -0.000082 7 8 9 10 11 12 1 C 0.001023 0.000614 0.001783 0.000790 -0.000044 0.000239 2 H 0.002170 0.000118 0.000023 0.000039 -0.000002 -0.000005 3 H 0.000090 -0.000066 -0.000079 -0.000009 0.000001 0.000001 4 C -0.046178 -0.047087 -0.094968 0.000068 0.004262 -0.008389 5 H 0.001673 0.000369 -0.001706 0.000328 0.000017 0.004712 6 C 0.393958 0.383526 0.234536 -0.043645 -0.044851 -0.097064 7 H 0.484757 -0.021796 -0.039768 -0.001233 -0.001550 0.003928 8 H -0.021796 0.507397 -0.048261 0.003262 -0.000984 -0.001152 9 C -0.039768 -0.048261 5.453198 0.391559 0.386667 0.283989 10 H -0.001233 0.003262 0.391559 0.481941 -0.021354 -0.046190 11 H -0.001550 -0.000984 0.386667 -0.021354 0.498134 -0.044379 12 C 0.003928 -0.001152 0.283989 -0.046190 -0.044379 5.310397 13 H -0.000032 0.001033 -0.031284 0.001685 -0.000749 0.397856 14 C -0.000067 0.000192 -0.085713 0.000851 0.001870 0.529082 15 H -0.000002 0.000007 -0.001897 0.002073 0.000063 -0.052529 16 H 0.000001 0.000002 0.002626 0.000086 -0.000058 -0.051938 13 14 15 16 1 C -0.000001 0.000133 0.000030 0.000001 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 0.000000 4 C 0.000158 -0.001634 0.000359 0.000020 5 H 0.000081 0.002633 -0.000004 0.000098 6 C 0.000512 0.000594 0.000045 -0.000082 7 H -0.000032 -0.000067 -0.000002 0.000001 8 H 0.001033 0.000192 0.000007 0.000002 9 C -0.031284 -0.085713 -0.001897 0.002626 10 H 0.001685 0.000851 0.002073 0.000086 11 H -0.000749 0.001870 0.000063 -0.000058 12 C 0.397856 0.529082 -0.052529 -0.051938 13 H 0.445807 -0.039466 0.001951 -0.001257 14 C -0.039466 5.219299 0.398901 0.393546 15 H 0.001951 0.398901 0.456365 -0.018687 16 H -0.001257 0.393546 -0.018687 0.465505 Mulliken charges: 1 1 C -0.426600 2 H 0.203778 3 H 0.207646 4 C -0.218042 5 H 0.242717 6 C -0.455739 7 H 0.223026 8 H 0.222826 9 C -0.450704 10 H 0.229748 11 H 0.222957 12 C -0.228557 13 H 0.223707 14 C -0.420222 15 H 0.213323 16 H 0.210137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015176 4 C 0.024675 6 C -0.009888 9 C 0.002001 12 C -0.004850 14 C 0.003237 Electronic spatial extent (au): = 735.8152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2179 Y= 0.3386 Z= -0.0910 Tot= 0.4128 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5348 YY= -37.1086 ZZ= -39.2771 XY= -0.8071 XZ= -2.4873 YZ= -0.0594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5613 YY= 1.8649 ZZ= -0.3036 XY= -0.8071 XZ= -2.4873 YZ= -0.0594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7942 YYY= -0.8773 ZZZ= 0.0635 XYY= 0.1646 XXY= -2.6218 XXZ= -0.2910 XZZ= 4.0976 YZZ= 1.1142 YYZ= -0.1341 XYZ= -1.5121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.3769 YYYY= -234.2904 ZZZZ= -88.4651 XXXY= -7.7489 XXXZ= -30.3232 YYYX= 2.1231 YYYZ= 1.5719 ZZZX= -3.3293 ZZZY= -2.7179 XXYY= -140.9061 XXZZ= -134.0435 YYZZ= -54.6330 XXYZ= 2.3002 YYXZ= -0.9452 ZZXY= -3.0293 N-N= 2.187038804273D+02 E-N=-9.755420400240D+02 KE= 2.311283275154D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.178952 15.875551 2 O -11.171576 15.875553 3 O -11.165990 15.880674 4 O -11.165367 15.878641 5 O -11.161806 15.871113 6 O -11.155850 15.871185 7 O -1.095741 1.357902 8 O -1.035933 1.497922 9 O -0.970953 1.475282 10 O -0.858482 1.404042 11 O -0.768012 1.223354 12 O -0.751074 1.173245 13 O -0.651695 0.975087 14 O -0.635786 1.019934 15 O -0.596801 1.081937 16 O -0.588798 1.102363 17 O -0.547967 1.130425 18 O -0.526325 1.157841 19 O -0.511198 1.157741 20 O -0.473838 1.226594 21 O -0.464248 1.256727 22 O -0.357301 1.023365 23 O -0.346675 1.047685 24 V 0.173380 1.137740 25 V 0.191589 1.160722 26 V 0.294870 0.965583 27 V 0.301258 0.859527 28 V 0.306119 0.953976 29 V 0.316881 0.905639 30 V 0.328827 1.090180 31 V 0.365538 1.055693 32 V 0.367306 1.027112 33 V 0.374434 1.254651 34 V 0.383286 1.171255 35 V 0.389439 1.198488 36 V 0.437675 1.513017 37 V 0.486984 1.393141 38 V 0.511521 1.474458 39 V 0.577522 1.366728 40 V 0.583200 1.393261 41 V 0.872435 2.003278 42 V 0.889889 2.109112 43 V 0.945200 2.083146 44 V 0.959879 2.011708 45 V 0.975677 2.469298 46 V 1.018296 2.836843 47 V 1.025307 2.853581 48 V 1.027576 2.704999 49 V 1.084199 2.562150 50 V 1.095220 2.486725 51 V 1.097488 2.909374 52 V 1.101943 2.618516 53 V 1.141258 2.685547 54 V 1.177995 2.840344 55 V 1.198010 2.837513 56 V 1.301213 3.201904 57 V 1.322424 3.131840 58 V 1.355333 3.222130 59 V 1.359523 3.180690 60 V 1.387766 3.294762 61 V 1.398021 3.122921 62 V 1.411331 3.197761 63 V 1.439325 3.014339 64 V 1.456668 3.146849 65 V 1.474650 2.831527 66 V 1.622065 2.608190 67 V 1.646117 2.874283 68 V 1.666389 2.740303 69 V 1.752627 2.965701 70 V 1.794244 3.097970 71 V 2.004783 3.369438 72 V 2.088121 3.316853 73 V 2.318151 3.414686 74 V 2.488941 3.482202 Total kinetic energy from orbitals= 2.311283275154D+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 0.020528574 -0.049376709 0.004781493 2 1 -0.003159590 0.004129640 -0.000242515 3 1 -0.002296236 0.005295696 -0.000368856 4 6 -0.006350491 0.057619355 -0.010108883 5 1 0.003473397 -0.001803972 -0.000181246 6 6 -0.026226659 -0.010554785 0.010716232 7 1 0.002453787 0.008977993 -0.002929784 8 1 0.005166467 -0.004338260 -0.009452098 9 6 -0.006967540 -0.025295946 -0.013946320 10 1 -0.002013812 0.003607621 0.007489267 11 1 0.011424125 0.000921039 0.001814375 12 6 -0.030747729 0.005486132 0.046137039 13 1 0.003306014 0.001074702 -0.004009452 14 6 0.038673220 0.007185009 -0.036304753 15 1 -0.002764359 -0.001953103 0.003069224 16 1 -0.004499167 -0.000974412 0.003536277 ------------------------------------------------------------------- Cartesian Forces: Max 0.057619355 RMS 0.017504640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042663308 RMS 0.009458112 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 --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.73726911D-02 EMin= 2.36824065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13119138 RMS(Int)= 0.00325665 Iteration 2 RMS(Cart)= 0.00655752 RMS(Int)= 0.00033516 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00033500 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00201 0.00000 0.00516 0.00516 2.02717 R2 2.02201 0.00230 0.00000 0.00589 0.00589 2.02790 R3 2.56096 -0.04233 0.00000 -0.07604 -0.07604 2.48492 R4 2.02201 -0.00019 0.00000 -0.00048 -0.00048 2.02153 R5 2.91018 -0.01220 0.00000 -0.04031 -0.04031 2.86987 R6 2.02201 0.00928 0.00000 0.02382 0.02382 2.04583 R7 2.02201 0.01148 0.00000 0.02947 0.02947 2.05148 R8 2.91018 0.01318 0.00000 0.04357 0.04357 2.95375 R9 2.02201 0.00849 0.00000 0.02178 0.02178 2.04379 R10 2.02201 0.01142 0.00000 0.02932 0.02932 2.05132 R11 2.91018 -0.01152 0.00000 -0.03807 -0.03807 2.87210 R12 2.02201 0.00313 0.00000 0.00803 0.00803 2.03004 R13 2.56096 -0.04266 0.00000 -0.07664 -0.07664 2.48432 R14 2.02201 0.00176 0.00000 0.00451 0.00451 2.02652 R15 2.02201 0.00239 0.00000 0.00613 0.00613 2.02813 A1 2.09241 -0.00681 0.00000 -0.03841 -0.03841 2.05400 A2 2.09836 0.00289 0.00000 0.01631 0.01631 2.11466 A3 2.09241 0.00392 0.00000 0.02210 0.02210 2.11451 A4 2.09836 -0.00296 0.00000 -0.00683 -0.00685 2.09151 A5 2.09241 0.01380 0.00000 0.05812 0.05811 2.15053 A6 2.09241 -0.01084 0.00000 -0.05129 -0.05130 2.04111 A7 1.91063 -0.00712 0.00000 -0.04050 -0.04055 1.87008 A8 1.91063 -0.00271 0.00000 0.00537 0.00438 1.91501 A9 1.91063 0.01590 0.00000 0.07518 0.07474 1.98537 A10 1.91063 0.00090 0.00000 -0.02327 -0.02366 1.88698 A11 1.91063 -0.00251 0.00000 -0.00779 -0.00721 1.90343 A12 1.91063 -0.00446 0.00000 -0.00900 -0.01012 1.90051 A13 1.91063 -0.00277 0.00000 0.00145 0.00057 1.91120 A14 1.91063 -0.00430 0.00000 -0.02160 -0.02120 1.88944 A15 1.91063 0.01510 0.00000 0.07091 0.07054 1.98117 A16 1.91063 0.00108 0.00000 -0.01944 -0.01981 1.89083 A17 1.91063 -0.00389 0.00000 -0.00384 -0.00501 1.90563 A18 1.91063 -0.00522 0.00000 -0.02747 -0.02722 1.88342 A19 2.09241 -0.01188 0.00000 -0.05617 -0.05617 2.03624 A20 2.09836 0.01520 0.00000 0.06403 0.06402 2.16238 A21 2.09241 -0.00331 0.00000 -0.00785 -0.00785 2.08456 A22 2.09836 0.00208 0.00000 0.01172 0.01172 2.11008 A23 2.09241 0.00428 0.00000 0.02414 0.02414 2.11655 A24 2.09241 -0.00636 0.00000 -0.03586 -0.03586 2.05656 D1 3.14159 -0.00023 0.00000 -0.00671 -0.00678 3.13482 D2 0.00000 0.00005 0.00000 0.00265 0.00272 0.00272 D3 0.00000 -0.00007 0.00000 -0.00322 -0.00328 -0.00328 D4 3.14159 0.00020 0.00000 0.00615 0.00621 -3.13538 D5 0.08325 -0.00298 0.00000 -0.04713 -0.04663 0.03662 D6 -2.01114 0.00194 0.00000 0.00288 0.00314 -2.00800 D7 2.17765 -0.00067 0.00000 -0.03543 -0.03605 2.14160 D8 -3.05834 -0.00270 0.00000 -0.03780 -0.03739 -3.09573 D9 1.13045 0.00222 0.00000 0.01221 0.01238 1.14283 D10 -0.96395 -0.00040 0.00000 -0.02610 -0.02681 -0.99076 D11 -1.04720 0.00038 0.00000 0.03923 0.03904 -1.00816 D12 3.14159 0.00339 0.00000 0.07538 0.07529 -3.06630 D13 1.04720 0.00317 0.00000 0.07883 0.07909 1.12629 D14 1.04720 -0.00014 0.00000 0.03090 0.03079 1.07798 D15 -1.04720 0.00287 0.00000 0.06705 0.06704 -0.98015 D16 3.14159 0.00265 0.00000 0.07050 0.07084 -3.07075 D17 3.14159 -0.00331 0.00000 -0.00788 -0.00814 3.13346 D18 1.04720 -0.00030 0.00000 0.02827 0.02812 1.07532 D19 -1.04720 -0.00052 0.00000 0.03172 0.03192 -1.01528 D20 1.25664 -0.00162 0.00000 -0.05159 -0.05187 1.20476 D21 -1.88496 -0.00169 0.00000 -0.05387 -0.05413 -1.93909 D22 -2.93215 0.00185 0.00000 -0.00874 -0.00873 -2.94088 D23 0.20944 0.00178 0.00000 -0.01103 -0.01099 0.19845 D24 -0.83776 -0.00240 0.00000 -0.05173 -0.05149 -0.88925 D25 2.30383 -0.00247 0.00000 -0.05401 -0.05375 2.25008 D26 0.00000 -0.00049 0.00000 -0.01073 -0.01072 -0.01072 D27 3.14159 -0.00044 0.00000 -0.00966 -0.00965 3.13195 D28 3.14159 -0.00056 0.00000 -0.01301 -0.01303 3.12856 D29 0.00000 -0.00051 0.00000 -0.01195 -0.01196 -0.01196 Item Value Threshold Converged? Maximum Force 0.042663 0.000450 NO RMS Force 0.009458 0.000300 NO Maximum Displacement 0.349023 0.001800 NO RMS Displacement 0.127312 0.001200 NO Predicted change in Energy=-9.525535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344500 3.914275 3.056203 2 1 0 -2.796228 4.835438 3.016091 3 1 0 -4.415495 3.969400 3.017284 4 6 0 -2.725950 2.757974 3.153594 5 1 0 -3.294028 1.852627 3.198269 6 6 0 -1.214482 2.626038 3.220041 7 1 0 -0.805816 3.628498 3.209873 8 1 0 -0.853108 2.105239 2.338737 9 6 0 -0.703089 1.879298 4.494405 10 1 0 -1.050927 2.395066 5.379102 11 1 0 0.382158 1.902919 4.489847 12 6 0 -1.138703 0.424716 4.560584 13 1 0 -0.699898 -0.243139 3.842647 14 6 0 -2.002883 -0.042786 5.434039 15 1 0 -2.446162 0.600542 6.168648 16 1 0 -2.287317 -1.077647 5.437201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072731 0.000000 3 H 1.073118 1.836314 0.000000 4 C 1.314961 2.083195 2.083434 0.000000 5 H 2.067153 3.029547 2.402326 1.069748 0.000000 6 C 2.494670 2.724879 3.477387 1.518670 2.218817 7 H 2.559336 2.335807 3.630852 2.109003 3.056967 8 H 3.161393 3.418847 4.077514 2.144199 2.600134 9 C 3.631338 3.912213 4.509143 2.581049 2.897179 10 H 3.600602 3.819072 4.401935 2.808966 3.175181 11 H 4.470892 4.568782 5.427363 3.489560 3.896800 12 C 4.393829 4.958560 5.067931 3.153263 2.922372 13 H 4.989640 5.556054 5.677355 3.685968 3.396611 14 C 4.807533 5.502085 5.268684 3.683410 3.202860 15 H 4.634130 5.291078 5.015832 3.717977 3.333129 16 H 5.630815 6.409784 5.988140 4.485449 3.822668 6 7 8 9 10 6 C 0.000000 7 H 1.082606 0.000000 8 H 1.085596 1.755401 0.000000 9 C 1.563057 2.172619 2.172662 0.000000 10 H 2.177531 2.507386 3.060547 1.081525 0.000000 11 H 2.164387 2.455044 2.488793 1.085514 1.756905 12 C 2.578491 3.492771 2.800415 1.519852 2.135405 13 H 2.980706 3.924435 2.792865 2.220256 3.073115 14 C 3.556119 4.456255 3.939148 2.503354 2.617701 15 H 3.783379 4.540220 4.412500 2.734339 2.406321 16 H 4.447927 5.413283 4.667783 3.484561 3.686702 11 12 13 14 15 11 H 0.000000 12 C 2.122053 0.000000 13 H 2.489032 1.074249 0.000000 14 C 3.219579 1.314644 2.066503 0.000000 15 H 3.537507 2.079960 3.028451 1.072389 0.000000 16 H 4.111855 2.084434 2.399772 1.073243 1.837543 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 -2.555822 -0.661602 0.180099 2 1 0 -3.124576 0.105249 0.669192 3 1 0 -2.990415 -1.640704 0.116291 4 6 0 -1.365828 -0.411607 -0.320438 5 1 0 -0.814426 -1.193858 -0.798351 6 6 0 -0.703448 0.953161 -0.249585 7 1 0 -1.371359 1.603966 0.300311 8 1 0 -0.587544 1.356542 -1.250769 9 6 0 0.691534 0.940116 0.455398 10 1 0 0.586010 0.547291 1.457521 11 1 0 1.046768 1.963468 0.525394 12 6 0 1.740207 0.131264 -0.290252 13 1 0 2.080260 0.530476 -1.227804 14 6 0 2.239456 -1.003150 0.148090 15 1 0 1.925627 -1.416899 1.086355 16 1 0 2.973066 -1.544624 -0.418013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9450711 1.9186220 1.6419827 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9593684475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_321g_formos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003449 -0.003939 -0.005512 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722901. 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. SCF Done: E(RHF) = -231.691451140 A.U. after 11 cycles NFock= 11 Conv=0.73D-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 -0.001058623 -0.002058961 0.000649960 2 1 -0.001683544 0.002512407 -0.000195525 3 1 0.000048648 0.002356853 -0.000547086 4 6 0.007385081 -0.000962238 0.002802994 5 1 -0.000547844 -0.004113543 0.000194712 6 6 -0.005145221 -0.001994239 0.002766142 7 1 0.004746736 -0.000470177 -0.000319905 8 1 0.000369068 -0.000591274 -0.000248404 9 6 -0.002062114 -0.005207170 -0.003707366 10 1 -0.000258745 0.002035187 0.000255838 11 1 0.000487503 0.002721174 0.000281910 12 6 -0.000407632 0.007149799 -0.002175169 13 1 0.000975535 0.000674011 -0.002667014 14 6 0.000452193 -0.001054236 -0.001080431 15 1 -0.002282385 -0.001294767 0.001787058 16 1 -0.001018655 0.000297176 0.002202286 ------------------------------------------------------------------- Cartesian Forces: Max 0.007385081 RMS 0.002512849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008048647 RMS 0.002528921 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= -8.10D-03 DEPred=-9.53D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2592D-01 Trust test= 8.51D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00247 0.01245 0.01248 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03874 Eigenvalues --- 0.03979 0.05296 0.05343 0.09336 0.09457 Eigenvalues --- 0.12839 0.12939 0.14706 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.20541 0.22000 Eigenvalues --- 0.22027 0.24721 0.27567 0.28519 0.30367 Eigenvalues --- 0.36573 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37660 Eigenvalues --- 0.53921 0.58058 RFO step: Lambda=-2.02737387D-03 EMin= 2.36779388D-03 Quartic linear search produced a step of -0.04924. Iteration 1 RMS(Cart)= 0.04080581 RMS(Int)= 0.00077785 Iteration 2 RMS(Cart)= 0.00101716 RMS(Int)= 0.00008902 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00008902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02717 0.00130 -0.00025 0.00401 0.00376 2.03092 R2 2.02790 0.00009 -0.00029 0.00105 0.00076 2.02866 R3 2.48492 0.00375 0.00374 -0.00395 -0.00020 2.48472 R4 2.02153 0.00378 0.00002 0.00949 0.00951 2.03105 R5 2.86987 -0.00445 0.00198 -0.02023 -0.01824 2.85163 R6 2.04583 0.00136 -0.00117 0.00673 0.00555 2.05138 R7 2.05148 0.00061 -0.00145 0.00561 0.00416 2.05564 R8 2.95375 -0.00805 -0.00215 -0.02049 -0.02264 2.93111 R9 2.04379 0.00126 -0.00107 0.00620 0.00513 2.04892 R10 2.05132 0.00055 -0.00144 0.00543 0.00399 2.05531 R11 2.87210 -0.00495 0.00187 -0.02159 -0.01971 2.85239 R12 2.03004 0.00176 -0.00040 0.00556 0.00517 2.03520 R13 2.48432 0.00454 0.00377 -0.00265 0.00113 2.48544 R14 2.02652 0.00139 -0.00022 0.00414 0.00392 2.03044 R15 2.02813 -0.00001 -0.00030 0.00082 0.00052 2.02865 A1 2.05400 -0.00346 0.00189 -0.02554 -0.02366 2.03034 A2 2.11466 0.00208 -0.00080 0.01444 0.01363 2.12829 A3 2.11451 0.00138 -0.00109 0.01113 0.01002 2.12454 A4 2.09151 0.00005 0.00034 0.00205 0.00238 2.09389 A5 2.15053 0.00337 -0.00286 0.02242 0.01955 2.17008 A6 2.04111 -0.00342 0.00253 -0.02443 -0.02191 2.01921 A7 1.87008 0.00558 0.00200 0.04162 0.04364 1.91373 A8 1.91501 0.00181 -0.00022 0.00007 -0.00048 1.91453 A9 1.98537 -0.00745 -0.00368 -0.02146 -0.02517 1.96020 A10 1.88698 -0.00146 0.00116 -0.00876 -0.00775 1.87922 A11 1.90343 -0.00013 0.00035 -0.00317 -0.00262 1.90081 A12 1.90051 0.00187 0.00050 -0.00738 -0.00703 1.89348 A13 1.91120 0.00089 -0.00003 -0.00522 -0.00514 1.90606 A14 1.88944 0.00052 0.00104 -0.00640 -0.00523 1.88420 A15 1.98117 -0.00668 -0.00347 -0.01902 -0.02242 1.95875 A16 1.89083 -0.00120 0.00098 -0.00630 -0.00556 1.88527 A17 1.90563 0.00300 0.00025 0.01521 0.01534 1.92096 A18 1.88342 0.00364 0.00134 0.02220 0.02341 1.90683 A19 2.03624 -0.00346 0.00277 -0.02582 -0.02307 2.01317 A20 2.16238 0.00276 -0.00315 0.02063 0.01747 2.17985 A21 2.08456 0.00070 0.00039 0.00521 0.00558 2.09014 A22 2.11008 0.00222 -0.00058 0.01462 0.01403 2.12411 A23 2.11655 0.00130 -0.00119 0.01094 0.00974 2.12629 A24 2.05656 -0.00352 0.00177 -0.02556 -0.02380 2.03276 D1 3.13482 0.00002 0.00033 0.00115 0.00150 3.13632 D2 0.00272 -0.00006 -0.00013 -0.00302 -0.00317 -0.00045 D3 -0.00328 -0.00030 0.00016 -0.00899 -0.00881 -0.01209 D4 -3.13538 -0.00038 -0.00031 -0.01316 -0.01348 3.13432 D5 0.03662 0.00103 0.00230 -0.02349 -0.02106 0.01556 D6 -2.00800 -0.00133 -0.00015 -0.03647 -0.03670 -2.04470 D7 2.14160 0.00013 0.00178 -0.01188 -0.01020 2.13139 D8 -3.09573 0.00094 0.00184 -0.02767 -0.02566 -3.12140 D9 1.14283 -0.00142 -0.00061 -0.04065 -0.04130 1.10153 D10 -0.99076 0.00003 0.00132 -0.01606 -0.01481 -1.00557 D11 -1.00816 -0.00123 -0.00192 0.01554 0.01365 -0.99451 D12 -3.06630 -0.00059 -0.00371 0.02971 0.02610 -3.04020 D13 1.12629 -0.00133 -0.00389 0.01814 0.01431 1.14060 D14 1.07798 0.00094 -0.00152 0.05227 0.05073 1.12871 D15 -0.98015 0.00159 -0.00330 0.06644 0.06317 -0.91698 D16 -3.07075 0.00084 -0.00349 0.05487 0.05138 -3.01937 D17 3.13346 0.00018 0.00040 0.03573 0.03604 -3.11369 D18 1.07532 0.00082 -0.00138 0.04990 0.04848 1.12380 D19 -1.01528 0.00008 -0.00157 0.03833 0.03669 -0.97858 D20 1.20476 -0.00027 0.00255 -0.06822 -0.06564 1.13912 D21 -1.93909 -0.00010 0.00267 -0.05801 -0.05539 -1.99447 D22 -2.94088 -0.00151 0.00043 -0.07685 -0.07655 -3.01743 D23 0.19845 -0.00135 0.00054 -0.06664 -0.06629 0.13216 D24 -0.88925 0.00074 0.00254 -0.06360 -0.06086 -0.95011 D25 2.25008 0.00090 0.00265 -0.05339 -0.05061 2.19948 D26 -0.01072 0.00019 0.00053 0.00212 0.00260 -0.00811 D27 3.13195 0.00041 0.00048 0.00931 0.00973 -3.14150 D28 3.12856 0.00036 0.00064 0.01256 0.01324 -3.14138 D29 -0.01196 0.00057 0.00059 0.01974 0.02038 0.00841 Item Value Threshold Converged? Maximum Force 0.008049 0.000450 NO RMS Force 0.002529 0.000300 NO Maximum Displacement 0.119663 0.001800 NO RMS Displacement 0.040848 0.001200 NO Predicted change in Energy=-1.108894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340384 3.897215 3.070175 2 1 0 -2.821080 4.836722 3.018485 3 1 0 -4.412243 3.942889 3.031770 4 6 0 -2.700116 2.752916 3.167528 5 1 0 -3.251613 1.832022 3.221967 6 6 0 -1.197805 2.619675 3.216886 7 1 0 -0.742493 3.604265 3.175869 8 1 0 -0.850863 2.059120 2.351605 9 6 0 -0.712776 1.894635 4.499425 10 1 0 -1.076457 2.428526 5.370212 11 1 0 0.374210 1.929124 4.513372 12 6 0 -1.165755 0.455601 4.547787 13 1 0 -0.753091 -0.183511 3.785463 14 6 0 -2.008882 -0.038655 5.427960 15 1 0 -2.439442 0.570460 6.201307 16 1 0 -2.297640 -1.072547 5.416754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074719 0.000000 3 H 1.073519 1.825079 0.000000 4 C 1.314855 2.092628 2.089461 0.000000 5 H 2.072666 3.042201 2.416402 1.074783 0.000000 6 C 2.498855 2.754938 3.481060 1.509015 2.199671 7 H 2.616491 2.421620 3.688156 2.134749 3.072240 8 H 3.176893 3.470095 4.085907 2.137012 2.563729 9 C 3.599640 3.910755 4.476094 2.541676 2.842800 10 H 3.545784 3.791271 4.346157 2.755597 3.114816 11 H 4.444594 4.571509 5.400049 3.455635 3.850163 12 C 4.330942 4.926773 4.999917 3.088209 2.828982 13 H 4.884470 5.483391 5.566383 3.577059 3.259220 14 C 4.777355 5.498594 5.231688 3.657899 3.148050 15 H 4.656499 5.336384 5.031022 3.746315 3.335809 16 H 5.593951 6.398839 5.942583 4.455914 3.763466 6 7 8 9 10 6 C 0.000000 7 H 1.085546 0.000000 8 H 1.087796 1.754602 0.000000 9 C 1.551078 2.162295 2.158531 0.000000 10 H 2.165197 2.511780 3.049483 1.084239 0.000000 11 H 2.151504 2.417031 2.488160 1.087623 1.757274 12 C 2.540776 3.460549 2.737453 1.509419 2.139344 13 H 2.894634 3.836531 2.663626 2.197739 3.072253 14 C 3.551537 4.466153 3.899439 2.505928 2.638131 15 H 3.827233 4.608349 4.422657 2.762465 2.449664 16 H 4.436391 5.414113 4.614720 3.486754 3.708230 11 12 13 14 15 11 H 0.000000 12 C 2.131654 0.000000 13 H 2.502776 1.076984 0.000000 14 C 3.223004 1.315240 2.072629 0.000000 15 H 3.551300 2.090359 3.041144 1.074462 0.000000 16 H 4.118848 2.090814 2.416015 1.073517 1.826227 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 -2.528019 -0.684453 0.178690 2 1 0 -3.132425 0.057300 0.668093 3 1 0 -2.948175 -1.669773 0.107574 4 6 0 -1.342049 -0.401313 -0.313397 5 1 0 -0.762237 -1.169106 -0.792428 6 6 0 -0.699637 0.962859 -0.254507 7 1 0 -1.356899 1.653748 0.264231 8 1 0 -0.551604 1.342210 -1.263209 9 6 0 0.672890 0.936707 0.467523 10 1 0 0.543295 0.533501 1.465624 11 1 0 1.021790 1.962528 0.561778 12 6 0 1.700178 0.129004 -0.287886 13 1 0 1.983883 0.526139 -1.247933 14 6 0 2.239287 -0.991730 0.140099 15 1 0 1.978993 -1.415933 1.092343 16 1 0 2.967479 -1.527062 -0.439208 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9059236 1.9555994 1.6689732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8645970024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_321g_formos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002018 -0.000112 -0.002951 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722999. 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. SCF Done: E(RHF) = -231.692564743 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.001257726 0.001411434 -0.000309776 2 1 -0.000120480 0.000115056 -0.000093217 3 1 -0.000012457 0.000246585 0.000451180 4 6 0.001673433 -0.001340486 -0.000226222 5 1 0.000081149 -0.000090948 -0.000001159 6 6 0.000004486 0.000290374 -0.000588824 7 1 -0.000280370 -0.000755705 -0.000673005 8 1 -0.000359147 0.000426255 0.000058488 9 6 0.000276484 0.000182160 0.001262980 10 1 0.000248049 0.000042896 -0.000368085 11 1 -0.000743823 -0.000407968 0.000952725 12 6 0.001439247 0.000948377 -0.001680370 13 1 -0.000063640 -0.000184446 -0.000139245 14 6 -0.000481949 -0.000844059 0.001285542 15 1 -0.000084123 -0.000181702 0.000115396 16 1 -0.000319134 0.000142176 -0.000046409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680370 RMS 0.000686779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216698 RMS 0.000514127 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 1 2 3 DE= -1.11D-03 DEPred=-1.11D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 8.4853D-01 6.9423D-01 Trust test= 1.00D+00 RLast= 2.31D-01 DXMaxT set to 6.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00240 0.01259 0.01268 Eigenvalues --- 0.02681 0.02681 0.02682 0.02732 0.03972 Eigenvalues --- 0.04119 0.05356 0.05386 0.09098 0.09679 Eigenvalues --- 0.12531 0.12964 0.14503 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16032 0.20006 0.21984 Eigenvalues --- 0.22008 0.24163 0.27639 0.28520 0.31716 Eigenvalues --- 0.36956 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37373 0.37553 Eigenvalues --- 0.53954 0.57376 RFO step: Lambda=-2.43441394D-04 EMin= 2.34961556D-03 Quartic linear search produced a step of 0.06155. Iteration 1 RMS(Cart)= 0.04602063 RMS(Int)= 0.00058280 Iteration 2 RMS(Cart)= 0.00118895 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03092 0.00005 0.00023 0.00000 0.00023 2.03116 R2 2.02866 0.00001 0.00005 -0.00012 -0.00007 2.02859 R3 2.48472 0.00222 -0.00001 0.00606 0.00605 2.49076 R4 2.03105 0.00004 0.00059 0.00009 0.00067 2.03172 R5 2.85163 -0.00033 -0.00112 -0.00023 -0.00135 2.85028 R6 2.05138 -0.00078 0.00034 -0.00275 -0.00241 2.04898 R7 2.05564 -0.00038 0.00026 -0.00176 -0.00150 2.05413 R8 2.93111 0.00137 -0.00139 0.00410 0.00270 2.93382 R9 2.04892 -0.00036 0.00032 -0.00152 -0.00120 2.04771 R10 2.05531 -0.00074 0.00025 -0.00278 -0.00253 2.05278 R11 2.85239 -0.00005 -0.00121 0.00075 -0.00047 2.85192 R12 2.03520 0.00018 0.00032 0.00032 0.00064 2.03584 R13 2.48544 0.00181 0.00007 0.00527 0.00534 2.49079 R14 2.03044 0.00001 0.00024 -0.00008 0.00017 2.03061 R15 2.02865 -0.00005 0.00003 -0.00028 -0.00025 2.02840 A1 2.03034 -0.00026 -0.00146 -0.00073 -0.00221 2.02813 A2 2.12829 0.00008 0.00084 0.00013 0.00095 2.12924 A3 2.12454 0.00018 0.00062 0.00067 0.00127 2.12580 A4 2.09389 -0.00018 0.00015 -0.00052 -0.00042 2.09346 A5 2.17008 0.00059 0.00120 0.00143 0.00259 2.17267 A6 2.01921 -0.00042 -0.00135 -0.00099 -0.00239 2.01682 A7 1.91373 0.00003 0.00269 -0.00040 0.00230 1.91602 A8 1.91453 0.00010 -0.00003 -0.00083 -0.00088 1.91365 A9 1.96020 -0.00082 -0.00155 -0.00499 -0.00654 1.95365 A10 1.87922 -0.00037 -0.00048 -0.00294 -0.00344 1.87578 A11 1.90081 0.00059 -0.00016 0.00511 0.00496 1.90577 A12 1.89348 0.00049 -0.00043 0.00419 0.00374 1.89722 A13 1.90606 0.00005 -0.00032 0.00132 0.00102 1.90708 A14 1.88420 0.00098 -0.00032 0.00739 0.00706 1.89127 A15 1.95875 -0.00086 -0.00138 -0.00508 -0.00646 1.95229 A16 1.88527 -0.00037 -0.00034 -0.00306 -0.00342 1.88185 A17 1.92096 0.00065 0.00094 0.00515 0.00609 1.92706 A18 1.90683 -0.00043 0.00144 -0.00567 -0.00422 1.90261 A19 2.01317 0.00001 -0.00142 0.00161 0.00019 2.01336 A20 2.17985 0.00023 0.00108 -0.00042 0.00066 2.18050 A21 2.09014 -0.00024 0.00034 -0.00119 -0.00085 2.08929 A22 2.12411 0.00019 0.00086 0.00095 0.00180 2.12591 A23 2.12629 0.00008 0.00060 -0.00002 0.00057 2.12686 A24 2.03276 -0.00027 -0.00146 -0.00087 -0.00234 2.03041 D1 3.13632 -0.00005 0.00009 -0.00711 -0.00702 3.12930 D2 -0.00045 0.00019 -0.00020 0.01259 0.01240 0.01195 D3 -0.01209 0.00028 -0.00054 0.00584 0.00529 -0.00680 D4 3.13432 0.00052 -0.00083 0.02554 0.02472 -3.12415 D5 0.01556 -0.00036 -0.00130 -0.02819 -0.02948 -0.01391 D6 -2.04470 0.00001 -0.00226 -0.02387 -0.02613 -2.07083 D7 2.13139 -0.00013 -0.00063 -0.02531 -0.02595 2.10544 D8 -3.12140 -0.00013 -0.00158 -0.00925 -0.01083 -3.13222 D9 1.10153 0.00024 -0.00254 -0.00493 -0.00748 1.09405 D10 -1.00557 0.00010 -0.00091 -0.00637 -0.00730 -1.01287 D11 -0.99451 0.00010 0.00084 0.05693 0.05777 -0.93674 D12 -3.04020 -0.00003 0.00161 0.05573 0.05733 -2.98287 D13 1.14060 0.00038 0.00088 0.06101 0.06190 1.20250 D14 1.12871 0.00002 0.00312 0.05669 0.05981 1.18852 D15 -0.91698 -0.00012 0.00389 0.05549 0.05937 -0.85761 D16 -3.01937 0.00030 0.00316 0.06077 0.06393 -2.95543 D17 -3.11369 0.00017 0.00222 0.05831 0.06053 -3.05316 D18 1.12380 0.00004 0.00298 0.05711 0.06009 1.18389 D19 -0.97858 0.00045 0.00226 0.06239 0.06466 -0.91393 D20 1.13912 -0.00001 -0.00404 -0.06283 -0.06686 1.07226 D21 -1.99447 -0.00001 -0.00341 -0.06326 -0.06666 -2.06113 D22 -3.01743 -0.00008 -0.00471 -0.06096 -0.06568 -3.08312 D23 0.13216 -0.00008 -0.00408 -0.06139 -0.06549 0.06667 D24 -0.95011 -0.00040 -0.00375 -0.06506 -0.06880 -1.01892 D25 2.19948 -0.00041 -0.00312 -0.06549 -0.06861 2.13087 D26 -0.00811 -0.00004 0.00016 -0.00116 -0.00101 -0.00912 D27 -3.14150 -0.00026 0.00060 -0.00986 -0.00926 3.13242 D28 -3.14138 -0.00004 0.00082 -0.00163 -0.00081 3.14100 D29 0.00841 -0.00026 0.00125 -0.01032 -0.00906 -0.00065 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.137888 0.001800 NO RMS Displacement 0.046373 0.001200 NO Predicted change in Energy=-1.348866D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326632 3.927778 3.053020 2 1 0 -2.791500 4.857838 2.990490 3 1 0 -4.397840 3.995082 3.034452 4 6 0 -2.705099 2.769776 3.153005 5 1 0 -3.273512 1.860015 3.224885 6 6 0 -1.206590 2.606655 3.206239 7 1 0 -0.729074 3.577569 3.135878 8 1 0 -0.872845 2.016431 2.356637 9 6 0 -0.745632 1.904599 4.511965 10 1 0 -1.149424 2.436218 5.365503 11 1 0 0.337764 1.961517 4.566968 12 6 0 -1.164268 0.455112 4.548482 13 1 0 -0.758860 -0.162110 3.764071 14 6 0 -1.972644 -0.074675 5.444671 15 1 0 -2.395644 0.509362 6.241307 16 1 0 -2.244631 -1.112710 5.418992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074843 0.000000 3 H 1.073481 1.823899 0.000000 4 C 1.318055 2.096158 2.093037 0.000000 5 H 2.075573 3.045360 2.420514 1.075139 0.000000 6 C 2.502683 2.761578 3.484440 1.508301 2.197723 7 H 2.622368 2.431835 3.693839 2.134829 3.071168 8 H 3.187360 3.486631 4.098790 2.135154 2.557640 9 C 3.589336 3.901548 4.460021 2.536694 2.837030 10 H 3.508926 3.768466 4.291394 2.725167 3.070180 11 H 4.425610 4.546015 5.376797 3.451317 3.853934 12 C 4.355643 4.945625 5.027888 3.111138 2.859121 13 H 4.881212 5.470825 5.572860 3.571723 3.271573 14 C 4.855194 5.569848 5.315417 3.725470 3.219120 15 H 4.766286 5.443689 5.142271 3.839641 3.419608 16 H 5.672307 6.468704 6.034226 4.518896 3.835335 6 7 8 9 10 6 C 0.000000 7 H 1.084272 0.000000 8 H 1.087001 1.750725 0.000000 9 C 1.552509 2.166268 2.161973 0.000000 10 H 2.166735 2.539804 3.050572 1.083602 0.000000 11 H 2.157039 2.407860 2.520744 1.086284 1.753490 12 C 2.536246 3.454646 2.706811 1.509173 2.143017 13 H 2.859667 3.792191 2.596133 2.197910 3.077082 14 C 3.575884 4.496207 3.888218 2.508591 2.643585 15 H 3.876096 4.672797 4.436308 2.767643 2.456190 16 H 4.450560 5.432149 4.588174 3.489105 3.714462 11 12 13 14 15 11 H 0.000000 12 C 2.127369 0.000000 13 H 2.521313 1.077321 0.000000 14 C 3.202253 1.318067 2.074930 0.000000 15 H 3.519046 2.094012 3.044115 1.074550 0.000000 16 H 4.104337 2.093571 2.418661 1.073384 1.824863 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 -2.551296 -0.675661 0.180874 2 1 0 -3.151743 0.075390 0.661158 3 1 0 -2.973605 -1.661454 0.133664 4 6 0 -1.361262 -0.405286 -0.317109 5 1 0 -0.783753 -1.184681 -0.780736 6 6 0 -0.701617 0.950125 -0.265140 7 1 0 -1.358113 1.659081 0.226837 8 1 0 -0.529368 1.311686 -1.275673 9 6 0 0.656376 0.905822 0.485978 10 1 0 0.509785 0.462788 1.463948 11 1 0 1.000498 1.925862 0.631275 12 6 0 1.701604 0.139837 -0.287563 13 1 0 1.951472 0.546940 -1.253200 14 6 0 2.295314 -0.959925 0.131164 15 1 0 2.072258 -1.394720 1.088168 16 1 0 3.027844 -1.470370 -0.464654 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0885340 1.9103193 1.6500220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4612772649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_321g_formos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002729 -0.000232 -0.002722 Ang= -0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722929. 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. SCF Done: E(RHF) = -231.692632541 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.000879701 -0.001923159 0.000592911 2 1 0.000137528 -0.000161812 -0.000201577 3 1 -0.000004096 -0.000168332 -0.000259182 4 6 -0.000973142 0.002079534 0.000722516 5 1 -0.000071076 -0.000003363 -0.000250002 6 6 0.000109153 0.000500611 -0.000566428 7 1 -0.000224368 0.000209352 -0.000150622 8 1 0.000259241 -0.000146105 0.000015690 9 6 0.000308959 -0.000465086 -0.000121772 10 1 -0.000116784 -0.000139708 -0.000014904 11 1 0.000391488 0.000011896 0.000013637 12 6 -0.001938056 -0.000529592 0.001746941 13 1 -0.000034390 0.000078195 0.000094466 14 6 0.000963591 0.000706805 -0.001550498 15 1 0.000036527 0.000078324 -0.000163447 16 1 0.000275723 -0.000127560 0.000092271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079534 RMS 0.000695829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002467453 RMS 0.000449644 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -6.78D-05 DEPred=-1.35D-04 R= 5.03D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 1.1675D+00 7.5836D-01 Trust test= 5.03D-01 RLast= 2.53D-01 DXMaxT set to 7.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00320 0.01264 0.01321 Eigenvalues --- 0.02652 0.02681 0.02685 0.02869 0.03983 Eigenvalues --- 0.04240 0.05355 0.05429 0.09057 0.09617 Eigenvalues --- 0.12028 0.12921 0.14072 0.15998 0.16000 Eigenvalues --- 0.16001 0.16016 0.16035 0.19073 0.21993 Eigenvalues --- 0.22125 0.23271 0.27643 0.28520 0.31592 Eigenvalues --- 0.36952 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37435 0.37473 Eigenvalues --- 0.53976 0.64408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.28398333D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68392 0.31608 Iteration 1 RMS(Cart)= 0.01646101 RMS(Int)= 0.00006124 Iteration 2 RMS(Cart)= 0.00012614 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00006 -0.00007 0.00006 -0.00002 2.03114 R2 2.02859 0.00000 0.00002 0.00004 0.00006 2.02865 R3 2.49076 -0.00247 -0.00191 -0.00158 -0.00349 2.48727 R4 2.03172 0.00002 -0.00021 0.00033 0.00012 2.03184 R5 2.85028 -0.00001 0.00043 -0.00111 -0.00068 2.84959 R6 2.04898 0.00010 0.00076 -0.00053 0.00023 2.04921 R7 2.05413 0.00015 0.00047 0.00001 0.00048 2.05462 R8 2.93382 0.00022 -0.00085 0.00219 0.00133 2.93515 R9 2.04771 -0.00004 0.00038 -0.00030 0.00008 2.04779 R10 2.05278 0.00039 0.00080 0.00003 0.00083 2.05361 R11 2.85192 0.00000 0.00015 -0.00069 -0.00054 2.85138 R12 2.03584 -0.00013 -0.00020 0.00014 -0.00006 2.03578 R13 2.49079 -0.00215 -0.00169 -0.00147 -0.00316 2.48762 R14 2.03061 -0.00009 -0.00005 -0.00004 -0.00010 2.03051 R15 2.02840 0.00005 0.00008 0.00007 0.00015 2.02855 A1 2.02813 0.00023 0.00070 -0.00042 0.00027 2.02840 A2 2.12924 -0.00016 -0.00030 -0.00006 -0.00037 2.12887 A3 2.12580 -0.00007 -0.00040 0.00051 0.00010 2.12590 A4 2.09346 -0.00017 0.00013 -0.00082 -0.00068 2.09279 A5 2.17267 0.00018 -0.00082 0.00244 0.00163 2.17429 A6 2.01682 -0.00001 0.00075 -0.00156 -0.00080 2.01602 A7 1.91602 0.00010 -0.00073 0.00083 0.00011 1.91613 A8 1.91365 0.00041 0.00028 0.00041 0.00068 1.91433 A9 1.95365 -0.00093 0.00207 -0.00517 -0.00310 1.95056 A10 1.87578 -0.00012 0.00109 -0.00103 0.00006 1.87584 A11 1.90577 0.00056 -0.00157 0.00492 0.00336 1.90913 A12 1.89722 0.00000 -0.00118 0.00019 -0.00099 1.89623 A13 1.90708 0.00000 -0.00032 -0.00108 -0.00140 1.90568 A14 1.89127 0.00012 -0.00223 0.00477 0.00254 1.89381 A15 1.95229 -0.00012 0.00204 -0.00252 -0.00048 1.95181 A16 1.88185 0.00002 0.00108 -0.00092 0.00016 1.88201 A17 1.92706 -0.00019 -0.00193 -0.00040 -0.00234 1.92472 A18 1.90261 0.00018 0.00134 0.00030 0.00163 1.90424 A19 2.01336 -0.00019 -0.00006 -0.00124 -0.00130 2.01206 A20 2.18050 0.00037 -0.00021 0.00225 0.00205 2.18255 A21 2.08929 -0.00018 0.00027 -0.00099 -0.00072 2.08857 A22 2.12591 -0.00012 -0.00057 0.00039 -0.00017 2.12574 A23 2.12686 -0.00004 -0.00018 0.00037 0.00019 2.12705 A24 2.03041 0.00016 0.00074 -0.00076 -0.00002 2.03040 D1 3.12930 0.00029 0.00222 0.00763 0.00985 3.13915 D2 0.01195 0.00008 -0.00392 0.00425 0.00032 0.01228 D3 -0.00680 -0.00013 -0.00167 0.00198 0.00031 -0.00649 D4 -3.12415 -0.00034 -0.00781 -0.00140 -0.00922 -3.13336 D5 -0.01391 0.00011 0.00932 -0.00499 0.00433 -0.00959 D6 -2.07083 -0.00005 0.00826 -0.00448 0.00378 -2.06705 D7 2.10544 0.00027 0.00820 -0.00162 0.00658 2.11203 D8 -3.13222 -0.00010 0.00342 -0.00825 -0.00482 -3.13705 D9 1.09405 -0.00026 0.00236 -0.00773 -0.00537 1.08868 D10 -1.01287 0.00007 0.00231 -0.00488 -0.00257 -1.01543 D11 -0.93674 0.00006 -0.01826 -0.00090 -0.01916 -0.95590 D12 -2.98287 -0.00004 -0.01812 -0.00190 -0.02001 -3.00288 D13 1.20250 -0.00027 -0.01956 -0.00386 -0.02342 1.17908 D14 1.18852 -0.00004 -0.01890 0.00014 -0.01876 1.16976 D15 -0.85761 -0.00013 -0.01877 -0.00085 -0.01962 -0.87723 D16 -2.95543 -0.00036 -0.02021 -0.00281 -0.02302 -2.97846 D17 -3.05316 0.00013 -0.01913 0.00176 -0.01737 -3.07054 D18 1.18389 0.00004 -0.01899 0.00077 -0.01823 1.16567 D19 -0.91393 -0.00019 -0.02044 -0.00119 -0.02163 -0.93556 D20 1.07226 0.00023 0.02113 -0.00610 0.01502 1.08729 D21 -2.06113 0.00017 0.02107 -0.00973 0.01134 -2.04980 D22 -3.08312 0.00001 0.02076 -0.00950 0.01126 -3.07185 D23 0.06667 -0.00005 0.02070 -0.01313 0.00758 0.07425 D24 -1.01892 0.00004 0.02175 -0.01068 0.01107 -1.00785 D25 2.13087 -0.00003 0.02169 -0.01430 0.00738 2.13825 D26 -0.00912 0.00011 0.00032 0.00329 0.00361 -0.00551 D27 3.13242 0.00029 0.00293 0.00461 0.00754 3.13996 D28 3.14100 0.00004 0.00026 -0.00048 -0.00023 3.14077 D29 -0.00065 0.00022 0.00287 0.00084 0.00371 0.00306 Item Value Threshold Converged? Maximum Force 0.002467 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.046737 0.001800 NO RMS Displacement 0.016449 0.001200 NO Predicted change in Energy=-3.071679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331190 3.914121 3.062489 2 1 0 -2.805090 4.849331 3.000307 3 1 0 -4.402960 3.970350 3.038388 4 6 0 -2.698884 2.763726 3.158295 5 1 0 -3.258676 1.847871 3.220799 6 6 0 -1.199313 2.612910 3.207529 7 1 0 -0.729955 3.588301 3.142517 8 1 0 -0.861606 2.030464 2.353808 9 6 0 -0.734456 1.902778 4.508334 10 1 0 -1.127547 2.436644 5.365510 11 1 0 0.350244 1.947680 4.557109 12 6 0 -1.171167 0.458966 4.546175 13 1 0 -0.768963 -0.163998 3.764705 14 6 0 -1.986059 -0.061217 5.439625 15 1 0 -2.406312 0.528228 6.233659 16 1 0 -2.264495 -1.097699 5.417316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073514 1.824073 0.000000 4 C 1.316206 2.094275 2.091458 0.000000 5 H 2.073574 3.043537 2.418176 1.075204 0.000000 6 C 2.501817 2.760985 3.483476 1.507940 2.196916 7 H 2.622783 2.432408 3.694289 2.134679 3.070774 8 H 3.185786 3.484408 4.095484 2.135524 2.555574 9 C 3.588732 3.904337 4.460215 2.534327 2.834158 10 H 3.513245 3.772187 4.300707 2.729080 3.080284 11 H 4.433254 4.560630 5.384297 3.452505 3.849674 12 C 4.336487 4.933023 5.004770 3.093872 2.836084 13 H 4.867152 5.464759 5.552144 3.558636 3.246863 14 C 4.823221 5.543876 5.278341 3.700390 3.191764 15 H 4.730326 5.411609 5.103387 3.813254 3.397838 16 H 5.639271 6.442153 5.993117 4.494715 3.806503 6 7 8 9 10 6 C 0.000000 7 H 1.084394 0.000000 8 H 1.087258 1.751071 0.000000 9 C 1.553214 2.169439 2.162049 0.000000 10 H 2.166357 2.534974 3.050583 1.083644 0.000000 11 H 2.159867 2.420648 2.515944 1.086724 1.753985 12 C 2.536186 3.457985 2.715126 1.508888 2.141126 13 H 2.864763 3.803734 2.610533 2.196756 3.074817 14 C 3.571019 4.491490 3.893815 2.508205 2.642318 15 H 3.867843 4.661478 4.438026 2.767894 2.455804 16 H 4.448189 5.430296 4.597671 3.488571 3.713073 11 12 13 14 15 11 H 0.000000 12 C 2.128634 0.000000 13 H 2.517879 1.077287 0.000000 14 C 3.205123 1.316393 2.072979 0.000000 15 H 3.524807 2.092363 3.042338 1.074499 0.000000 16 H 4.105015 2.092237 2.416512 1.073461 1.824874 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 -2.537485 -0.684511 0.181371 2 1 0 -3.144673 0.059857 0.663558 3 1 0 -2.954080 -1.672252 0.124378 4 6 0 -1.351950 -0.401926 -0.315673 5 1 0 -0.771498 -1.173164 -0.789307 6 6 0 -0.703381 0.958337 -0.261576 7 1 0 -1.363351 1.660140 0.236242 8 1 0 -0.538028 1.325629 -1.271469 9 6 0 0.660052 0.916994 0.481264 10 1 0 0.516938 0.484611 1.464548 11 1 0 1.011581 1.936678 0.614082 12 6 0 1.695003 0.134165 -0.288670 13 1 0 1.949927 0.535246 -1.255466 14 6 0 2.277129 -0.968511 0.133380 15 1 0 2.049287 -1.397893 1.091643 16 1 0 3.007692 -1.486133 -0.458790 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0095693 1.9304007 1.6597729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6834948602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_321g_formos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000524 -0.000121 0.000277 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692659616 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.000052343 0.000215421 -0.000185296 2 1 0.000048184 -0.000022388 0.000130414 3 1 0.000016652 -0.000079469 0.000047726 4 6 -0.000299536 -0.000169145 -0.000132654 5 1 -0.000000855 0.000106541 0.000115906 6 6 0.000298147 0.000002475 -0.000168062 7 1 -0.000033741 0.000003370 0.000135413 8 1 0.000021690 -0.000046487 0.000063927 9 6 -0.000038644 0.000279900 0.000073257 10 1 -0.000042435 0.000008681 -0.000005331 11 1 -0.000004428 -0.000056681 -0.000113434 12 6 0.000188197 -0.000253084 -0.000001932 13 1 -0.000035415 -0.000004359 -0.000007089 14 6 -0.000102278 -0.000032531 0.000171375 15 1 0.000008123 0.000048363 -0.000048477 16 1 0.000028682 -0.000000605 -0.000075744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299536 RMS 0.000118361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292177 RMS 0.000075550 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.71D-05 DEPred=-3.07D-05 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 1.2754D+00 2.0951D-01 Trust test= 8.81D-01 RLast= 6.98D-02 DXMaxT set to 7.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00242 0.00320 0.01265 0.01358 Eigenvalues --- 0.02657 0.02681 0.02722 0.02932 0.04024 Eigenvalues --- 0.04544 0.05355 0.05392 0.09035 0.09573 Eigenvalues --- 0.12371 0.12818 0.14681 0.15997 0.16000 Eigenvalues --- 0.16000 0.16022 0.16027 0.19861 0.21836 Eigenvalues --- 0.22007 0.23808 0.27909 0.28534 0.31523 Eigenvalues --- 0.36900 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37394 0.37554 Eigenvalues --- 0.53979 0.63762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.02365428D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75201 0.16554 0.08245 Iteration 1 RMS(Cart)= 0.00295052 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 0.00000 -0.00001 -0.00003 -0.00004 2.03110 R2 2.02865 -0.00002 -0.00001 -0.00005 -0.00006 2.02859 R3 2.48727 0.00009 0.00037 -0.00030 0.00007 2.48733 R4 2.03184 -0.00008 -0.00009 -0.00013 -0.00021 2.03163 R5 2.84959 0.00029 0.00028 0.00067 0.00095 2.85055 R6 2.04921 -0.00002 0.00014 -0.00019 -0.00004 2.04916 R7 2.05462 -0.00002 0.00000 -0.00008 -0.00007 2.05455 R8 2.93515 0.00000 -0.00055 0.00045 -0.00010 2.93505 R9 2.04779 0.00002 0.00008 -0.00009 -0.00001 2.04778 R10 2.05361 -0.00001 0.00000 -0.00002 -0.00002 2.05359 R11 2.85138 0.00021 0.00017 0.00053 0.00071 2.85209 R12 2.03578 -0.00001 -0.00004 -0.00003 -0.00007 2.03571 R13 2.48762 0.00007 0.00034 -0.00029 0.00006 2.48768 R14 2.03051 -0.00001 0.00001 -0.00007 -0.00006 2.03045 R15 2.02855 -0.00001 -0.00002 0.00000 -0.00002 2.02853 A1 2.02840 0.00010 0.00011 0.00058 0.00069 2.02910 A2 2.12887 -0.00003 0.00001 -0.00025 -0.00024 2.12864 A3 2.12590 -0.00007 -0.00013 -0.00032 -0.00045 2.12545 A4 2.09279 0.00001 0.00020 -0.00026 -0.00006 2.09273 A5 2.17429 -0.00011 -0.00062 -0.00003 -0.00064 2.17365 A6 2.01602 0.00011 0.00040 0.00027 0.00066 2.01668 A7 1.91613 -0.00006 -0.00022 -0.00043 -0.00065 1.91548 A8 1.91433 0.00003 -0.00010 0.00085 0.00076 1.91509 A9 1.95056 0.00013 0.00131 -0.00098 0.00033 1.95089 A10 1.87584 0.00008 0.00027 0.00051 0.00078 1.87662 A11 1.90913 -0.00011 -0.00124 0.00022 -0.00102 1.90810 A12 1.89623 -0.00007 -0.00006 -0.00011 -0.00017 1.89606 A13 1.90568 -0.00006 0.00026 -0.00028 -0.00001 1.90567 A14 1.89381 -0.00010 -0.00121 0.00040 -0.00081 1.89300 A15 1.95181 0.00020 0.00065 0.00002 0.00067 1.95249 A16 1.88201 0.00008 0.00024 0.00043 0.00067 1.88268 A17 1.92472 -0.00003 0.00008 -0.00006 0.00002 1.92474 A18 1.90424 -0.00009 -0.00006 -0.00049 -0.00055 1.90369 A19 2.01206 0.00005 0.00031 0.00005 0.00035 2.01241 A20 2.18255 -0.00005 -0.00056 0.00019 -0.00037 2.18217 A21 2.08857 0.00001 0.00025 -0.00024 0.00001 2.08858 A22 2.12574 -0.00003 -0.00011 -0.00015 -0.00026 2.12548 A23 2.12705 -0.00007 -0.00009 -0.00031 -0.00041 2.12664 A24 2.03040 0.00009 0.00020 0.00047 0.00067 2.03106 D1 3.13915 -0.00014 -0.00186 -0.00254 -0.00441 3.13475 D2 0.01228 -0.00008 -0.00110 -0.00049 -0.00159 0.01069 D3 -0.00649 0.00000 -0.00051 -0.00046 -0.00097 -0.00746 D4 -3.13336 0.00007 0.00025 0.00160 0.00184 -3.13152 D5 -0.00959 0.00002 0.00136 -0.00207 -0.00071 -0.01030 D6 -2.06705 -0.00005 0.00122 -0.00294 -0.00172 -2.06877 D7 2.11203 -0.00006 0.00051 -0.00274 -0.00223 2.10980 D8 -3.13705 0.00008 0.00209 -0.00009 0.00200 -3.13504 D9 1.08868 0.00001 0.00195 -0.00096 0.00099 1.08967 D10 -1.01543 0.00000 0.00124 -0.00076 0.00048 -1.01495 D11 -0.95590 0.00004 -0.00001 0.00188 0.00187 -0.95403 D12 -3.00288 0.00003 0.00024 0.00130 0.00153 -3.00134 D13 1.17908 0.00008 0.00070 0.00163 0.00233 1.18141 D14 1.16976 -0.00002 -0.00028 0.00084 0.00057 1.17032 D15 -0.87723 -0.00002 -0.00003 0.00026 0.00023 -0.87700 D16 -2.97846 0.00003 0.00044 0.00059 0.00103 -2.97743 D17 -3.07054 -0.00003 -0.00068 0.00151 0.00083 -3.06970 D18 1.16567 -0.00004 -0.00043 0.00093 0.00050 1.16616 D19 -0.93556 0.00002 0.00003 0.00126 0.00129 -0.93427 D20 1.08729 -0.00003 0.00179 0.00137 0.00315 1.09044 D21 -2.04980 -0.00001 0.00268 0.00208 0.00476 -2.04504 D22 -3.07185 0.00000 0.00262 0.00099 0.00361 -3.06824 D23 0.07425 0.00003 0.00352 0.00170 0.00522 0.07947 D24 -1.00785 0.00002 0.00293 0.00118 0.00410 -1.00374 D25 2.13825 0.00005 0.00383 0.00189 0.00572 2.14397 D26 -0.00551 0.00001 -0.00081 0.00084 0.00003 -0.00548 D27 3.13996 -0.00003 -0.00111 0.00018 -0.00093 3.13903 D28 3.14077 0.00004 0.00012 0.00158 0.00171 -3.14071 D29 0.00306 0.00000 -0.00017 0.00092 0.00075 0.00380 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.011409 0.001800 NO RMS Displacement 0.002951 0.001200 NO Predicted change in Energy=-1.793646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330952 3.914608 3.063037 2 1 0 -2.803606 4.849235 3.003050 3 1 0 -4.402686 3.971723 3.040898 4 6 0 -2.699926 2.763376 3.157703 5 1 0 -3.260777 1.848432 3.222103 6 6 0 -1.199919 2.611713 3.206477 7 1 0 -0.730710 3.587149 3.141452 8 1 0 -0.862116 2.028453 2.353399 9 6 0 -0.734408 1.903124 4.507825 10 1 0 -1.128207 2.437197 5.364543 11 1 0 0.350261 1.949439 4.555745 12 6 0 -1.168583 0.458202 4.547340 13 1 0 -0.762926 -0.165907 3.768624 14 6 0 -1.986708 -0.060862 5.438527 15 1 0 -2.411518 0.530326 6.228791 16 1 0 -2.263648 -1.097752 5.417050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074812 0.000000 3 H 1.073483 1.824422 0.000000 4 C 1.316241 2.094153 2.091205 0.000000 5 H 2.073478 3.043323 2.417676 1.075092 0.000000 6 C 2.501881 2.760381 3.483498 1.508444 2.197721 7 H 2.621952 2.430826 3.693428 2.134638 3.070974 8 H 3.186898 3.485433 4.096900 2.136484 2.557465 9 C 3.588247 3.901987 4.459511 2.534980 2.835245 10 H 3.511660 3.768494 4.298408 2.728889 3.079700 11 H 4.431860 4.557033 5.382833 3.452630 3.850765 12 C 4.338863 4.933488 5.007356 3.096761 2.840118 13 H 4.872700 5.468284 5.558544 3.564532 3.255073 14 C 4.822272 5.541473 5.277055 3.699615 3.190798 15 H 4.724481 5.404823 5.096138 3.808053 3.390990 16 H 5.639527 6.440933 5.993426 4.494807 3.806844 6 7 8 9 10 6 C 0.000000 7 H 1.084371 0.000000 8 H 1.087219 1.751521 0.000000 9 C 1.553160 2.168625 2.161844 0.000000 10 H 2.166298 2.534271 3.050388 1.083641 0.000000 11 H 2.159209 2.418846 2.515238 1.086714 1.754403 12 C 2.537027 3.458116 2.715324 1.509261 2.141465 13 H 2.867428 3.805235 2.613027 2.197298 3.075149 14 C 3.569838 4.490219 3.892038 2.508326 2.642498 15 H 3.864521 4.658427 4.434376 2.767488 2.455599 16 H 4.447279 5.429231 4.596021 3.488627 3.713199 11 12 13 14 15 11 H 0.000000 12 C 2.128555 0.000000 13 H 2.516631 1.077250 0.000000 14 C 3.206562 1.316423 2.072982 0.000000 15 H 3.527093 2.092216 3.042206 1.074469 0.000000 16 H 4.106062 2.092022 2.416157 1.073452 1.825220 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 -2.537918 -0.683384 0.181062 2 1 0 -3.142976 0.061438 0.665175 3 1 0 -2.954666 -1.671103 0.125402 4 6 0 -1.352420 -0.402126 -0.316913 5 1 0 -0.772317 -1.174499 -0.788871 6 6 0 -0.702677 0.958122 -0.262511 7 1 0 -1.362592 1.659748 0.235580 8 1 0 -0.535849 1.325762 -1.271993 9 6 0 0.659750 0.916567 0.482051 10 1 0 0.515516 0.483075 1.464679 11 1 0 1.010110 1.936534 0.615701 12 6 0 1.697164 0.135528 -0.287118 13 1 0 1.955987 0.539473 -1.251642 14 6 0 2.275592 -0.969917 0.132860 15 1 0 2.042492 -1.402820 1.088236 16 1 0 3.007352 -1.486344 -0.458856 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076041 1.9303533 1.6596091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6677807667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_321g_formos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000281 0.000163 0.000177 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661118 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 -0.000020949 0.000103970 0.000058180 2 1 0.000000074 -0.000004034 -0.000048284 3 1 0.000000278 -0.000006626 -0.000008991 4 6 0.000011850 -0.000092764 0.000046791 5 1 0.000018571 -0.000005716 -0.000044543 6 6 0.000018904 -0.000005861 -0.000086903 7 1 -0.000011313 0.000001109 0.000013493 8 1 -0.000022002 0.000014216 0.000017115 9 6 -0.000002952 0.000008431 0.000057328 10 1 0.000001087 -0.000004956 0.000000185 11 1 -0.000006713 -0.000015596 -0.000006359 12 6 0.000022350 0.000024216 -0.000062647 13 1 0.000033645 0.000002058 0.000008117 14 6 -0.000065251 -0.000014690 0.000048366 15 1 0.000025247 -0.000005283 0.000018715 16 1 -0.000002826 0.000001525 -0.000010564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103970 RMS 0.000034617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091422 RMS 0.000019767 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.50D-06 DEPred=-1.79D-06 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.2754D+00 4.1426D-02 Trust test= 8.37D-01 RLast= 1.38D-02 DXMaxT set to 7.58D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00246 0.00320 0.01266 0.01425 Eigenvalues --- 0.02655 0.02681 0.02846 0.03374 0.04018 Eigenvalues --- 0.04471 0.05315 0.05359 0.09026 0.09818 Eigenvalues --- 0.12256 0.12827 0.14456 0.15981 0.16000 Eigenvalues --- 0.16003 0.16016 0.16051 0.19434 0.21675 Eigenvalues --- 0.22001 0.23675 0.28042 0.28514 0.31568 Eigenvalues --- 0.36938 0.37196 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37395 0.37527 Eigenvalues --- 0.53976 0.64826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.72965953D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78220 0.16760 0.03569 0.01451 Iteration 1 RMS(Cart)= 0.00058834 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03110 0.00000 0.00001 -0.00001 -0.00001 2.03109 R2 2.02859 0.00000 0.00001 -0.00002 -0.00001 2.02858 R3 2.48733 0.00009 0.00007 0.00008 0.00015 2.48749 R4 2.03163 -0.00001 0.00003 -0.00006 -0.00003 2.03160 R5 2.85055 -0.00001 -0.00015 0.00022 0.00006 2.85061 R6 2.04916 0.00000 0.00003 -0.00005 -0.00002 2.04915 R7 2.05455 -0.00003 0.00001 -0.00008 -0.00007 2.05447 R8 2.93505 0.00005 -0.00008 0.00020 0.00011 2.93516 R9 2.04778 0.00000 0.00001 -0.00003 -0.00001 2.04777 R10 2.05359 -0.00001 0.00000 -0.00002 -0.00002 2.05357 R11 2.85209 -0.00001 -0.00012 0.00016 0.00004 2.85213 R12 2.03571 0.00001 0.00001 -0.00001 0.00000 2.03571 R13 2.48768 0.00007 0.00007 0.00006 0.00013 2.48780 R14 2.03045 0.00000 0.00001 -0.00002 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02910 0.00000 -0.00013 0.00022 0.00009 2.02918 A2 2.12864 0.00000 0.00006 -0.00006 0.00000 2.12863 A3 2.12545 -0.00001 0.00007 -0.00016 -0.00009 2.12537 A4 2.09273 0.00003 0.00005 0.00008 0.00013 2.09286 A5 2.17365 -0.00002 0.00002 -0.00018 -0.00016 2.17350 A6 2.01668 0.00000 -0.00007 0.00011 0.00004 2.01672 A7 1.91548 0.00000 0.00010 -0.00023 -0.00013 1.91535 A8 1.91509 -0.00001 -0.00019 0.00021 0.00003 1.91512 A9 1.95089 0.00000 0.00018 -0.00018 0.00000 1.95088 A10 1.87662 0.00001 -0.00012 0.00029 0.00016 1.87679 A11 1.90810 -0.00001 -0.00002 -0.00014 -0.00016 1.90794 A12 1.89606 0.00001 0.00003 0.00008 0.00011 1.89617 A13 1.90567 0.00001 0.00006 0.00004 0.00010 1.90577 A14 1.89300 0.00000 -0.00005 -0.00006 -0.00011 1.89289 A15 1.95249 0.00000 -0.00003 0.00006 0.00003 1.95252 A16 1.88268 0.00000 -0.00010 0.00022 0.00011 1.88279 A17 1.92474 0.00000 0.00002 0.00001 0.00003 1.92477 A18 1.90369 -0.00001 0.00010 -0.00027 -0.00017 1.90352 A19 2.01241 -0.00001 -0.00001 -0.00001 -0.00003 2.01239 A20 2.18217 0.00000 -0.00003 -0.00003 -0.00006 2.18212 A21 2.08858 0.00002 0.00005 0.00004 0.00009 2.08867 A22 2.12548 0.00000 0.00004 -0.00006 -0.00002 2.12546 A23 2.12664 -0.00001 0.00007 -0.00015 -0.00008 2.12656 A24 2.03106 0.00001 -0.00011 0.00021 0.00010 2.03116 D1 3.13475 0.00005 0.00057 0.00085 0.00142 3.13616 D2 0.01069 0.00003 0.00015 0.00040 0.00055 0.01123 D3 -0.00746 0.00000 0.00012 0.00009 0.00021 -0.00725 D4 -3.13152 -0.00002 -0.00030 -0.00036 -0.00066 -3.13218 D5 -0.01030 0.00001 0.00036 -0.00042 -0.00005 -0.01035 D6 -2.06877 0.00001 0.00056 -0.00076 -0.00019 -2.06897 D7 2.10980 0.00000 0.00053 -0.00088 -0.00035 2.10945 D8 -3.13504 -0.00001 -0.00004 -0.00085 -0.00089 -3.13594 D9 1.08967 -0.00001 0.00016 -0.00119 -0.00103 1.08863 D10 -1.01495 -0.00002 0.00013 -0.00132 -0.00119 -1.01614 D11 -0.95403 0.00000 -0.00028 0.00037 0.00008 -0.95394 D12 -3.00134 -0.00001 -0.00016 0.00012 -0.00005 -3.00139 D13 1.18141 0.00001 -0.00023 0.00045 0.00022 1.18163 D14 1.17032 -0.00001 -0.00005 -0.00014 -0.00019 1.17013 D15 -0.87700 -0.00001 0.00007 -0.00039 -0.00032 -0.87732 D16 -2.97743 0.00000 0.00000 -0.00006 -0.00006 -2.97749 D17 -3.06970 0.00001 -0.00019 0.00017 -0.00002 -3.06973 D18 1.16616 0.00000 -0.00006 -0.00009 -0.00015 1.16601 D19 -0.93427 0.00001 -0.00013 0.00024 0.00011 -0.93416 D20 1.09044 0.00000 -0.00047 0.00022 -0.00025 1.09019 D21 -2.04504 -0.00001 -0.00064 -0.00010 -0.00074 -2.04578 D22 -3.06824 0.00001 -0.00040 0.00032 -0.00008 -3.06832 D23 0.07947 0.00000 -0.00057 0.00000 -0.00057 0.07889 D24 -1.00374 0.00000 -0.00045 0.00043 -0.00002 -1.00376 D25 2.14397 -0.00001 -0.00062 0.00010 -0.00052 2.14345 D26 -0.00548 -0.00002 -0.00017 -0.00031 -0.00048 -0.00596 D27 3.13903 0.00000 -0.00004 0.00008 0.00004 3.13907 D28 -3.14071 -0.00003 -0.00035 -0.00065 -0.00099 3.14148 D29 0.00380 -0.00001 -0.00022 -0.00026 -0.00048 0.00333 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002492 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.334540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330880 3.914992 3.063149 2 1 0 -2.803293 4.849470 3.003019 3 1 0 -4.402589 3.972237 3.040307 4 6 0 -2.700103 2.763508 3.157539 5 1 0 -3.261044 1.848560 3.220784 6 6 0 -1.200081 2.611702 3.206432 7 1 0 -0.730914 3.587166 3.141694 8 1 0 -0.862238 2.028531 2.353357 9 6 0 -0.734720 1.903093 4.507893 10 1 0 -1.128553 2.437114 5.364621 11 1 0 0.349942 1.949324 4.555768 12 6 0 -1.168764 0.458109 4.547338 13 1 0 -0.763090 -0.165887 3.768538 14 6 0 -1.986409 -0.061166 5.438940 15 1 0 -2.410454 0.529787 6.229788 16 1 0 -2.263239 -1.098082 5.417397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073479 1.824465 0.000000 4 C 1.316322 2.094221 2.091225 0.000000 5 H 2.073612 3.043422 2.417788 1.075074 0.000000 6 C 2.501879 2.760303 3.483490 1.508477 2.197762 7 H 2.621729 2.430514 3.693204 2.134566 3.070922 8 H 3.186963 3.485319 4.096825 2.136504 2.557164 9 C 3.588185 3.901894 4.459644 2.535055 2.835831 10 H 3.511572 3.768471 4.298645 2.729013 3.080577 11 H 4.431728 4.556837 5.382875 3.452639 3.851176 12 C 4.339079 4.933625 5.007780 3.097000 2.840904 13 H 4.872852 5.468295 5.558807 3.564645 3.255426 14 C 4.823051 5.542144 5.278229 3.700396 3.192486 15 H 4.725929 5.406109 5.098220 3.809478 3.393637 16 H 5.640324 6.441604 5.994623 4.495519 3.808337 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 H 1.087181 1.751589 0.000000 9 C 1.553219 2.168552 2.161949 0.000000 10 H 2.166420 2.534194 3.050503 1.083635 0.000000 11 H 2.159172 2.418756 2.515207 1.086702 1.754460 12 C 2.537119 3.458114 2.715463 1.509281 2.141502 13 H 2.867389 3.805177 2.613051 2.197300 3.075167 14 C 3.570242 4.490427 3.892483 2.508364 2.642508 15 H 3.865237 4.658835 4.435079 2.767485 2.455541 16 H 4.447603 5.429401 4.596396 3.488642 3.713208 11 12 13 14 15 11 H 0.000000 12 C 2.128441 0.000000 13 H 2.516483 1.077252 0.000000 14 C 3.206338 1.316489 2.073094 0.000000 15 H 3.526643 2.092264 3.042288 1.074467 0.000000 16 H 4.105825 2.092034 2.416231 1.073449 1.825270 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 -2.538102 -0.683349 0.181355 2 1 0 -3.143058 0.061633 0.665340 3 1 0 -2.955232 -1.670870 0.125130 4 6 0 -1.352648 -0.402228 -0.317017 5 1 0 -0.773102 -1.174359 -0.790012 6 6 0 -0.702803 0.958006 -0.262530 7 1 0 -1.362642 1.659468 0.235871 8 1 0 -0.536079 1.325771 -1.271943 9 6 0 0.659665 0.916316 0.482070 10 1 0 0.515516 0.482714 1.464656 11 1 0 1.010014 1.936279 0.615685 12 6 0 1.697166 0.135504 -0.287251 13 1 0 1.955815 0.539582 -1.251768 14 6 0 2.276202 -0.969630 0.132917 15 1 0 2.043883 -1.402074 1.088688 16 1 0 3.008004 -1.485867 -0.458910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090154 1.9298093 1.6593605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6590271096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_321g_formos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000018 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.000011262 -0.000020973 -0.000015815 2 1 -0.000002430 -0.000001099 0.000006134 3 1 -0.000002560 0.000005291 0.000014176 4 6 0.000010435 0.000010287 -0.000028216 5 1 0.000001920 -0.000004576 0.000010058 6 6 -0.000019075 0.000013622 0.000001593 7 1 0.000001114 0.000000601 -0.000004174 8 1 -0.000008977 0.000004035 0.000006838 9 6 0.000009404 -0.000029954 0.000009486 10 1 0.000001021 0.000001164 -0.000007346 11 1 0.000005304 0.000000706 0.000006406 12 6 -0.000017198 0.000013390 0.000022818 13 1 -0.000002410 0.000005049 -0.000007840 14 6 0.000024648 0.000002258 -0.000009539 15 1 -0.000007885 -0.000000240 -0.000005498 16 1 -0.000004574 0.000000438 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029954 RMS 0.000011233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019191 RMS 0.000007627 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -8.95D-08 DEPred=-1.33D-07 R= 6.71D-01 Trust test= 6.71D-01 RLast= 3.07D-03 DXMaxT set to 7.58D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.00245 0.00322 0.01264 0.01526 Eigenvalues --- 0.02651 0.02685 0.02759 0.04017 0.04396 Eigenvalues --- 0.04675 0.05216 0.05361 0.09038 0.09730 Eigenvalues --- 0.12442 0.12807 0.14718 0.15776 0.15997 Eigenvalues --- 0.16003 0.16019 0.16045 0.19904 0.21589 Eigenvalues --- 0.21962 0.23823 0.28405 0.28585 0.31038 Eigenvalues --- 0.36761 0.37136 0.37201 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37254 0.37409 0.37628 Eigenvalues --- 0.53960 0.65901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08354889D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73352 0.23669 0.03185 -0.00006 -0.00200 Iteration 1 RMS(Cart)= 0.00038740 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.00000 0.00000 -0.00001 0.00000 2.03109 R2 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R3 2.48749 -0.00002 -0.00004 0.00002 -0.00002 2.48747 R4 2.03160 0.00000 0.00002 -0.00001 0.00001 2.03160 R5 2.85061 -0.00002 -0.00005 -0.00002 -0.00007 2.85054 R6 2.04915 0.00000 0.00000 0.00000 0.00001 2.04915 R7 2.05447 -0.00001 0.00002 -0.00004 -0.00002 2.05445 R8 2.93516 0.00001 -0.00002 0.00008 0.00007 2.93522 R9 2.04777 -0.00001 0.00000 -0.00001 -0.00001 2.04777 R10 2.05357 0.00001 0.00000 0.00001 0.00002 2.05358 R11 2.85213 -0.00002 -0.00003 -0.00003 -0.00006 2.85207 R12 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R13 2.48780 -0.00002 -0.00003 0.00000 -0.00003 2.48778 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.02918 0.00000 -0.00005 0.00002 -0.00003 2.02915 A2 2.12863 0.00000 0.00001 0.00000 0.00001 2.12864 A3 2.12537 0.00000 0.00004 -0.00002 0.00002 2.12539 A4 2.09286 0.00000 -0.00004 0.00006 0.00003 2.09289 A5 2.17350 0.00000 0.00007 -0.00005 0.00002 2.17352 A6 2.01672 -0.00001 -0.00004 -0.00002 -0.00006 2.01666 A7 1.91535 0.00001 0.00006 -0.00001 0.00005 1.91540 A8 1.91512 0.00000 -0.00003 -0.00004 -0.00007 1.91505 A9 1.95088 -0.00001 -0.00003 -0.00002 -0.00005 1.95083 A10 1.87679 0.00000 -0.00007 0.00009 0.00002 1.87680 A11 1.90794 0.00001 0.00009 -0.00003 0.00006 1.90800 A12 1.89617 0.00000 -0.00002 0.00002 0.00000 1.89616 A13 1.90577 0.00000 -0.00003 -0.00001 -0.00004 1.90572 A14 1.89289 0.00001 0.00007 0.00000 0.00008 1.89297 A15 1.95252 -0.00002 -0.00004 -0.00002 -0.00006 1.95246 A16 1.88279 0.00000 -0.00006 0.00006 0.00000 1.88279 A17 1.92477 0.00001 0.00000 0.00001 0.00001 1.92478 A18 1.90352 0.00001 0.00006 -0.00003 0.00003 1.90355 A19 2.01239 -0.00001 -0.00001 -0.00007 -0.00008 2.01231 A20 2.18212 0.00001 0.00003 0.00003 0.00006 2.18218 A21 2.08867 0.00000 -0.00003 0.00004 0.00002 2.08869 A22 2.12546 0.00000 0.00002 0.00000 0.00001 2.12548 A23 2.12656 0.00000 0.00003 -0.00002 0.00002 2.12658 A24 2.03116 0.00000 -0.00005 0.00002 -0.00003 2.03113 D1 3.13616 -0.00001 -0.00024 0.00001 -0.00023 3.13594 D2 0.01123 0.00000 -0.00007 0.00033 0.00025 0.01148 D3 -0.00725 0.00001 -0.00002 0.00011 0.00009 -0.00715 D4 -3.13218 0.00002 0.00015 0.00042 0.00057 -3.13161 D5 -0.01035 -0.00001 -0.00001 -0.00029 -0.00031 -0.01066 D6 -2.06897 -0.00001 0.00006 -0.00037 -0.00031 -2.06928 D7 2.10945 0.00000 0.00012 -0.00035 -0.00023 2.10922 D8 -3.13594 0.00000 0.00015 0.00001 0.00015 -3.13578 D9 1.08863 0.00000 0.00022 -0.00007 0.00015 1.08878 D10 -1.01614 0.00001 0.00028 -0.00005 0.00023 -1.01591 D11 -0.95394 0.00000 0.00000 -0.00039 -0.00040 -0.95434 D12 -3.00139 -0.00001 0.00004 -0.00045 -0.00041 -3.00180 D13 1.18163 -0.00001 -0.00005 -0.00041 -0.00046 1.18117 D14 1.17013 0.00000 0.00012 -0.00044 -0.00032 1.16981 D15 -0.87732 0.00000 0.00016 -0.00050 -0.00034 -0.87766 D16 -2.97749 0.00000 0.00007 -0.00045 -0.00039 -2.97787 D17 -3.06973 0.00000 0.00007 -0.00034 -0.00027 -3.07000 D18 1.16601 0.00000 0.00011 -0.00040 -0.00029 1.16572 D19 -0.93416 0.00000 0.00002 -0.00035 -0.00034 -0.93450 D20 1.09019 0.00000 -0.00013 0.00007 -0.00006 1.09013 D21 -2.04578 0.00001 -0.00005 0.00012 0.00007 -2.04571 D22 -3.06832 -0.00001 -0.00020 0.00004 -0.00016 -3.06848 D23 0.07889 0.00000 -0.00012 0.00010 -0.00002 0.07887 D24 -1.00376 0.00000 -0.00023 0.00009 -0.00014 -1.00390 D25 2.14345 0.00000 -0.00015 0.00015 0.00000 2.14345 D26 -0.00596 0.00001 0.00013 -0.00009 0.00005 -0.00591 D27 3.13907 0.00000 0.00001 -0.00020 -0.00018 3.13889 D28 3.14148 0.00001 0.00021 -0.00003 0.00018 -3.14152 D29 0.00333 0.00000 0.00009 -0.00014 -0.00004 0.00329 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.098191D-08 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(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0773 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2636 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9616 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.7747 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.912 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5321 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5496 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.7416 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7282 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7774 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5321 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3171 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6423 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.1924 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4546 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.8711 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8761 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2814 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0639 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3013 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.026 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.672 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.78 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8429 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3768 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6888 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.6435 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4153 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.4606 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.593 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.543 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8625 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.6759 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3741 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2203 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.6568 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -171.967 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7022 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0437 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2665 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -170.5973 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8824 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8074 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -53.5234 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.4633 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -117.2146 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.8018 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 4.5203 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.5113 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.8108 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3415 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8555 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0063 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.330880 3.914992 3.063149 2 1 0 -2.803293 4.849470 3.003019 3 1 0 -4.402589 3.972237 3.040307 4 6 0 -2.700103 2.763508 3.157539 5 1 0 -3.261044 1.848560 3.220784 6 6 0 -1.200081 2.611702 3.206432 7 1 0 -0.730914 3.587166 3.141694 8 1 0 -0.862238 2.028531 2.353357 9 6 0 -0.734720 1.903093 4.507893 10 1 0 -1.128553 2.437114 5.364621 11 1 0 0.349942 1.949324 4.555768 12 6 0 -1.168764 0.458109 4.547338 13 1 0 -0.763090 -0.165887 3.768538 14 6 0 -1.986409 -0.061166 5.438940 15 1 0 -2.410454 0.529787 6.229788 16 1 0 -2.263239 -1.098082 5.417397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073479 1.824465 0.000000 4 C 1.316322 2.094221 2.091225 0.000000 5 H 2.073612 3.043422 2.417788 1.075074 0.000000 6 C 2.501879 2.760303 3.483490 1.508477 2.197762 7 H 2.621729 2.430514 3.693204 2.134566 3.070922 8 H 3.186963 3.485319 4.096825 2.136504 2.557164 9 C 3.588185 3.901894 4.459644 2.535055 2.835831 10 H 3.511572 3.768471 4.298645 2.729013 3.080577 11 H 4.431728 4.556837 5.382875 3.452639 3.851176 12 C 4.339079 4.933625 5.007780 3.097000 2.840904 13 H 4.872852 5.468295 5.558807 3.564645 3.255426 14 C 4.823051 5.542144 5.278229 3.700396 3.192486 15 H 4.725929 5.406109 5.098220 3.809478 3.393637 16 H 5.640324 6.441604 5.994623 4.495519 3.808337 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 H 1.087181 1.751589 0.000000 9 C 1.553219 2.168552 2.161949 0.000000 10 H 2.166420 2.534194 3.050503 1.083635 0.000000 11 H 2.159172 2.418756 2.515207 1.086702 1.754460 12 C 2.537119 3.458114 2.715463 1.509281 2.141502 13 H 2.867389 3.805177 2.613051 2.197300 3.075167 14 C 3.570242 4.490427 3.892483 2.508364 2.642508 15 H 3.865237 4.658835 4.435079 2.767485 2.455541 16 H 4.447603 5.429401 4.596396 3.488642 3.713208 11 12 13 14 15 11 H 0.000000 12 C 2.128441 0.000000 13 H 2.516483 1.077252 0.000000 14 C 3.206338 1.316489 2.073094 0.000000 15 H 3.526643 2.092264 3.042288 1.074467 0.000000 16 H 4.105825 2.092034 2.416231 1.073449 1.825270 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 -2.538102 -0.683349 0.181355 2 1 0 -3.143058 0.061633 0.665340 3 1 0 -2.955232 -1.670870 0.125130 4 6 0 -1.352648 -0.402228 -0.317017 5 1 0 -0.773102 -1.174359 -0.790012 6 6 0 -0.702803 0.958006 -0.262530 7 1 0 -1.362642 1.659468 0.235871 8 1 0 -0.536079 1.325771 -1.271943 9 6 0 0.659665 0.916316 0.482070 10 1 0 0.515516 0.482714 1.464656 11 1 0 1.010014 1.936279 0.615685 12 6 0 1.697166 0.135504 -0.287251 13 1 0 1.955815 0.539582 -1.251768 14 6 0 2.276202 -0.969630 0.132917 15 1 0 2.043883 -1.402074 1.088688 16 1 0 3.008004 -1.485867 -0.458910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090154 1.9298093 1.6593605 ********************************************************************** 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 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19628 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35807 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50524 0.52539 Alpha virt. eigenvalues -- 0.59831 0.60599 0.86677 0.87429 0.94278 Alpha virt. eigenvalues -- 0.95012 0.96971 1.01303 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08676 1.10366 1.11572 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40005 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44693 1.53737 1.59663 1.63874 1.66024 Alpha virt. eigenvalues -- 1.73926 1.77062 2.01323 2.08151 2.32999 Alpha virt. eigenvalues -- 2.48421 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 1 1 C 1S -0.00239 0.00046 -0.01060 0.00329 0.00033 2 2S -0.00074 0.00166 -0.00100 -0.00384 0.00008 3 2PX 0.00007 0.00076 -0.00017 -0.00200 0.00001 4 2PY -0.00005 0.00032 -0.00029 -0.00078 0.00002 5 2PZ 0.00002 0.00002 -0.00006 0.00080 0.00001 6 3S 0.00448 -0.01044 -0.00290 0.02830 -0.00069 7 3PX 0.00193 -0.00506 -0.00034 0.01336 -0.00029 8 3PY 0.00043 -0.00299 -0.00417 0.00696 -0.00090 9 3PZ -0.00099 0.00043 -0.00101 -0.00470 -0.00013 10 2 H 1S -0.00009 0.00059 0.00071 -0.00150 0.00010 11 2S -0.00009 0.00093 0.00108 -0.00060 0.00027 12 3 H 1S -0.00010 0.00016 -0.00040 -0.00068 -0.00006 13 2S -0.00009 -0.00104 -0.00041 0.00252 -0.00041 14 4 C 1S 0.00278 -0.31170 -0.22651 0.90880 -0.00341 15 2S 0.00086 -0.03270 -0.02450 0.09009 -0.00011 16 2PX -0.00074 -0.00071 0.00017 -0.00055 0.00014 17 2PY -0.00040 -0.00073 -0.00053 0.00035 -0.00019 18 2PZ 0.00003 -0.00056 -0.00020 0.00041 -0.00016 19 3S -0.00662 0.02621 0.03724 -0.06860 -0.00020 20 3PX 0.00204 -0.00245 0.00643 0.01032 -0.00110 21 3PY 0.00167 0.00190 0.01790 -0.00265 0.00177 22 3PZ -0.00052 0.00288 0.00253 -0.00582 0.00103 23 5 H 1S -0.00066 0.00053 -0.00043 -0.00187 -0.00022 24 2S 0.00325 -0.00402 0.00014 0.00953 0.00234 25 6 C 1S -0.04239 -0.13035 0.95896 0.19404 -0.00199 26 2S -0.00635 -0.01532 0.10187 0.01885 -0.00003 27 2PX -0.00107 0.00064 0.00035 0.00047 -0.00008 28 2PY 0.00069 0.00003 -0.00029 -0.00002 -0.00009 29 2PZ 0.00020 0.00036 0.00012 -0.00013 0.00000 30 3S 0.00795 0.02619 -0.09411 0.00043 -0.00093 31 3PX 0.00443 0.01452 0.00158 -0.00625 0.00083 32 3PY -0.00107 0.00270 0.00961 -0.00533 0.00046 33 3PZ -0.00045 0.00437 -0.00213 0.00241 -0.00006 34 7 H 1S -0.00019 -0.00067 0.00104 -0.00126 0.00010 35 2S 0.00169 -0.00141 0.01439 0.00118 0.00014 36 8 H 1S -0.00056 -0.00105 0.00111 -0.00107 -0.00011 37 2S -0.00194 -0.00298 0.01349 0.00563 0.00039 38 9 C 1S -0.01420 0.92840 0.05758 0.33240 0.01396 39 2S -0.00265 0.09944 0.00465 0.03296 0.00069 40 2PX 0.00001 -0.00037 -0.00098 0.00065 -0.00046 41 2PY 0.00027 -0.00031 -0.00012 0.00088 0.00059 42 2PZ -0.00022 -0.00055 -0.00049 0.00019 0.00014 43 3S 0.01537 -0.09349 0.01210 -0.02278 -0.00006 44 3PX 0.01004 0.00212 -0.01020 -0.00510 0.00060 45 3PY -0.00891 0.00404 0.00015 -0.00247 -0.00020 46 3PZ -0.00053 0.00904 -0.00251 -0.00203 -0.00134 47 10 H 1S -0.00122 0.00128 -0.00117 -0.00104 -0.00013 48 2S -0.00202 0.01279 0.00041 0.00644 0.00067 49 11 H 1S -0.00084 0.00122 -0.00077 0.00011 -0.00003 50 2S 0.00229 0.01294 0.00052 0.00757 0.00048 51 12 C 1S 0.98613 0.00834 0.04217 0.01055 -0.00621 52 2S 0.09900 -0.00064 0.00239 0.00052 -0.00463 53 2PX -0.00061 -0.00009 0.00090 0.00031 -0.00116 54 2PY -0.00044 0.00003 -0.00060 -0.00024 0.00229 55 2PZ 0.00068 -0.00026 0.00017 -0.00016 -0.00106 56 3S -0.08026 0.01712 0.00111 0.00378 0.02659 57 3PX 0.00217 -0.01302 -0.00334 -0.00262 0.00714 58 3PY 0.00716 0.00946 0.00371 0.00341 -0.01345 59 3PZ -0.01101 0.00798 -0.00067 0.00217 0.00542 60 13 H 1S -0.00165 -0.00085 -0.00047 -0.00020 -0.00092 61 2S 0.00969 0.00237 -0.00112 0.00024 0.00152 62 14 C 1S 0.00580 -0.01453 0.00060 -0.00109 0.98665 63 2S -0.00370 -0.00251 -0.00013 -0.00021 0.09667 64 2PX 0.00114 0.00064 -0.00021 -0.00004 -0.00012 65 2PY -0.00192 -0.00055 -0.00020 -0.00019 0.00021 66 2PZ 0.00046 -0.00002 0.00007 -0.00005 -0.00013 67 3S 0.02965 0.00514 0.00295 0.00141 -0.07194 68 3PX -0.01003 -0.00019 0.00053 0.00024 0.00388 69 3PY 0.01346 0.00259 0.00166 0.00071 -0.00749 70 3PZ -0.00051 -0.00344 -0.00099 -0.00087 0.00292 71 15 H 1S -0.00175 0.00022 0.00007 0.00017 -0.00141 72 2S -0.00114 0.00079 0.00052 -0.00002 0.01241 73 16 H 1S -0.00055 -0.00051 -0.00021 -0.00016 -0.00142 74 2S 0.00287 0.00026 -0.00017 0.00004 0.01253 6 7 8 9 10 O O O O O Eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 1 1 C 1S 0.98671 -0.06048 -0.10755 0.10924 0.08761 2 2S 0.09665 0.06879 0.11848 -0.11771 -0.09140 3 2PX 0.00022 0.04585 0.06874 -0.04784 0.00632 4 2PY 0.00002 0.01637 0.02038 -0.00351 0.02221 5 2PZ -0.00011 -0.01723 -0.02800 0.02283 0.00016 6 3S -0.07202 0.10707 0.22530 -0.26514 -0.25131 7 3PX -0.00812 -0.00304 0.00714 -0.01147 0.00058 8 3PY -0.00171 0.00095 -0.00307 0.00736 0.01242 9 3PZ 0.00349 0.00360 -0.00518 0.00980 -0.00014 10 2 H 1S -0.00143 0.02646 0.04980 -0.05488 -0.05609 11 2S 0.01233 -0.00041 0.00522 -0.00984 -0.01646 12 3 H 1S -0.00140 0.02373 0.04680 -0.05933 -0.07138 13 2S 0.01256 -0.00382 -0.00216 -0.00835 -0.02617 14 4 C 1S -0.00584 -0.09583 -0.12207 0.06130 -0.02410 15 2S -0.00468 0.10620 0.13235 -0.06275 0.02408 16 2PX 0.00253 -0.00937 -0.05954 0.09813 0.09277 17 2PY 0.00043 0.02670 0.00092 0.06284 0.09004 18 2PZ -0.00111 0.01671 0.02670 -0.02598 -0.03247 19 3S 0.02664 0.19114 0.26076 -0.16365 0.05802 20 3PX -0.01471 -0.01387 -0.01583 0.00751 0.01975 21 3PY -0.00355 -0.00971 0.00879 -0.00491 0.02005 22 3PZ 0.00612 0.00379 0.00894 -0.00708 -0.01023 23 5 H 1S -0.00091 0.04486 0.05330 -0.03035 0.01737 24 2S 0.00134 -0.00421 0.00659 -0.00420 0.00466 25 6 C 1S 0.00948 -0.11360 -0.05642 -0.09777 -0.11729 26 2S 0.00018 0.11010 0.04972 0.08920 0.10076 27 2PX 0.00059 0.01565 -0.04355 0.04839 -0.07145 28 2PY 0.00052 -0.02771 -0.03117 0.02548 -0.00795 29 2PZ -0.00016 0.01234 -0.00362 0.01452 -0.04470 30 3S 0.00074 0.28044 0.16390 0.29379 0.42683 31 3PX 0.00019 -0.00278 0.01425 0.00724 -0.00814 32 3PY -0.00168 -0.01343 -0.00821 -0.00608 -0.01353 33 3PZ -0.00022 0.00083 0.00034 0.00293 -0.01527 34 7 H 1S -0.00016 0.05098 0.03162 0.05133 0.07970 35 2S 0.00061 -0.00445 0.00842 0.00479 0.02323 36 8 H 1S -0.00004 0.05245 0.02301 0.05567 0.08420 37 2S 0.00039 -0.00578 -0.00770 0.00721 0.02146 38 9 C 1S -0.00092 -0.11645 0.04467 -0.10212 0.11467 39 2S 0.00006 0.11271 -0.03843 0.09290 -0.09854 40 2PX -0.00010 -0.00630 -0.04993 -0.04547 -0.08276 41 2PY -0.00003 -0.02138 0.02008 0.02503 -0.00414 42 2PZ 0.00015 -0.02772 0.00605 -0.01021 -0.03037 43 3S -0.00094 0.28701 -0.13317 0.30809 -0.41724 44 3PX 0.00005 0.00737 0.00675 -0.00117 -0.01883 45 3PY 0.00060 0.00360 0.00400 0.00120 0.00354 46 3PZ -0.00037 -0.01249 0.01416 -0.01377 0.00300 47 10 H 1S 0.00012 0.05579 -0.02084 0.05088 -0.07601 48 2S 0.00036 -0.00154 -0.00371 0.00202 -0.02002 49 11 H 1S -0.00004 0.05019 -0.02135 0.05979 -0.08657 50 2S 0.00005 -0.01228 -0.00032 0.00992 -0.02675 51 12 C 1S 0.00267 -0.10406 0.11829 0.05584 0.02723 52 2S -0.00022 0.11525 -0.12715 -0.05726 -0.02718 53 2PX 0.00022 -0.01411 -0.02552 -0.07693 0.07390 54 2PY 0.00010 -0.01353 0.05088 0.09763 -0.10350 55 2PZ -0.00002 0.02999 -0.02908 -0.00216 -0.02340 56 3S 0.00144 0.20660 -0.25978 -0.15006 -0.06873 57 3PX -0.00075 0.00547 -0.00358 0.00100 0.01212 58 3PY -0.00075 -0.01585 0.00973 0.00853 -0.02906 59 3PZ 0.00063 0.00531 -0.01011 -0.00906 -0.00391 60 13 H 1S 0.00000 0.04682 -0.05487 -0.02541 -0.01966 61 2S 0.00024 0.00291 -0.00263 -0.00353 -0.00122 62 14 C 1S -0.00029 -0.06825 0.10555 0.10931 -0.08342 63 2S 0.00002 0.07660 -0.11701 -0.11743 0.08660 64 2PX 0.00002 -0.02866 0.03410 0.01732 0.01385 65 2PY -0.00006 0.04744 -0.06339 -0.04226 -0.01362 66 2PZ 0.00003 -0.01331 0.02135 0.02307 -0.01410 67 3S -0.00085 0.12488 -0.22171 -0.26870 0.24041 68 3PX 0.00056 -0.00128 -0.00158 -0.00117 0.00488 69 3PY -0.00027 -0.00187 -0.00545 -0.01114 -0.00509 70 3PZ -0.00011 0.00043 0.00600 0.01377 -0.00935 71 15 H 1S 0.00007 0.02986 -0.04890 -0.05546 0.05405 72 2S 0.00012 0.00077 -0.00392 -0.01028 0.01608 73 16 H 1S -0.00002 0.02685 -0.04676 -0.06002 0.06906 74 2S -0.00014 -0.00406 0.00215 -0.00854 0.02621 11 12 13 14 15 O O O O O Eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63719 -0.60047 1 1 C 1S 0.06386 0.06468 0.00967 0.01873 -0.00143 2 2S -0.06371 -0.06467 -0.00719 -0.01286 0.00512 3 2PX 0.08469 0.11471 0.04209 0.17330 0.04465 4 2PY -0.00486 -0.01620 0.16531 0.11197 0.18268 5 2PZ -0.04419 -0.05323 0.03125 -0.04999 0.01111 6 3S -0.21584 -0.22239 -0.04909 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73 74 V V V V Eigenvalues -- 2.01323 2.08151 2.32999 2.48421 1 1 C 1S -0.00388 -0.00555 0.01159 -0.00290 2 2S -1.05428 -0.49045 0.39391 -0.14839 3 2PX -0.07147 -0.00431 -0.02265 -0.05367 4 2PY -0.06599 -0.01222 0.00307 -0.04598 5 2PZ 0.02898 -0.01128 0.01900 -0.02315 6 3S 3.16545 1.62259 -1.68171 0.37536 7 3PX 0.92668 0.42267 -0.46410 0.24462 8 3PY 0.40703 0.53940 -0.72656 -0.17400 9 3PZ -0.36427 -0.02415 -0.01050 -0.07039 10 2 H 1S -0.12104 -0.16489 0.19637 0.04138 11 2S -0.30043 -0.25078 0.29124 0.03020 12 3 H 1S -0.06804 0.04369 -0.06785 -0.07191 13 2S -0.14274 -0.02471 -0.04260 -0.00666 14 4 C 1S -0.00518 0.01497 -0.04202 -0.02299 15 2S 0.83267 1.05752 -1.03039 0.04391 16 2PX -0.15298 0.05640 0.06244 0.10272 17 2PY 0.02521 0.12122 -0.10484 0.02954 18 2PZ 0.07173 0.04940 -0.08694 0.03670 19 3S -2.24396 -2.63366 3.31874 0.60780 20 3PX 1.39080 0.26409 -0.29163 0.34596 21 3PY 0.33787 -0.78969 1.23019 0.91749 22 3PZ -0.56617 -0.41499 0.56208 0.00240 23 5 H 1S -0.05333 0.01415 0.01112 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0.00003 58 3PY 0.00252 -0.00003 0.00047 -0.00533 -0.01659 59 3PZ -0.02119 -0.00529 -0.01778 -0.00120 -0.00531 60 13 H 1S -0.00384 0.00000 0.00014 0.00000 -0.00013 61 2S -0.01415 0.00011 0.00196 -0.00021 -0.00032 62 14 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2S 0.00003 0.00000 -0.00012 0.00000 0.00002 64 2PX -0.00009 0.00000 -0.00012 0.00000 0.00010 65 2PY -0.00001 0.00000 -0.00018 0.00000 -0.00005 66 2PZ -0.00013 0.00000 0.00005 0.00000 -0.00001 67 3S -0.00016 -0.00020 -0.00047 0.00003 0.00074 68 3PX -0.00132 0.00011 0.00116 0.00012 0.00186 69 3PY -0.00057 0.00005 0.00042 -0.00011 -0.00144 70 3PZ 0.00028 0.00005 0.00108 -0.00001 -0.00019 71 15 H 1S 0.00002 0.00000 0.00016 0.00000 0.00001 72 2S 0.00040 0.00014 0.00195 0.00000 0.00005 73 16 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 74 2S 0.00004 0.00000 0.00005 0.00000 -0.00006 51 52 53 54 55 51 12 C 1S 2.03855 52 2S 0.01939 0.11920 53 2PX 0.00000 0.00000 0.25495 54 2PY 0.00000 0.00000 0.00000 0.29625 55 2PZ 0.00000 0.00000 0.00000 0.00000 0.27917 56 3S -0.07139 0.17520 0.00000 0.00000 0.00000 57 3PX 0.00000 0.00000 0.11706 0.00000 0.00000 58 3PY 0.00000 0.00000 0.00000 0.10962 0.00000 59 3PZ 0.00000 0.00000 0.00000 0.00000 0.13383 60 13 H 1S -0.00126 0.01172 0.00343 0.00912 0.04969 61 2S 0.00029 0.00634 0.00224 0.00573 0.03163 62 14 C 1S 0.00000 -0.00027 -0.00034 -0.00127 -0.00019 63 2S -0.00029 0.00393 0.00342 0.01307 0.00213 64 2PX -0.00036 0.00350 0.00022 0.02262 -0.00085 65 2PY -0.00127 0.01293 0.02247 0.02025 0.01121 66 2PZ -0.00017 0.00175 -0.00093 0.01100 0.00097 67 3S 0.00260 0.00765 0.00720 0.02534 0.00326 68 3PX 0.00069 0.00214 0.01074 0.02095 -0.00415 69 3PY 0.00080 0.01128 0.02178 0.00200 0.00860 70 3PZ -0.00039 0.00205 -0.00377 0.00982 0.00052 71 15 H 1S 0.00000 -0.00003 -0.00001 -0.00010 -0.00006 72 2S 0.00015 -0.00145 -0.00021 -0.00302 -0.00212 73 16 H 1S 0.00000 -0.00003 -0.00006 -0.00011 0.00000 74 2S 0.00028 -0.00177 -0.00172 -0.00334 0.00006 56 57 58 59 60 56 3S 0.68770 57 3PX 0.00000 0.22756 58 3PY 0.00000 0.00000 0.17260 59 3PZ 0.00000 0.00000 0.00000 0.24547 60 13 H 1S 0.06048 0.00541 0.01244 0.07385 0.18562 61 2S 0.03725 0.00574 0.01146 0.07220 0.08498 62 14 C 1S 0.00161 0.00036 0.00038 -0.00020 0.00000 63 2S 0.01172 0.00241 0.01359 0.00364 -0.00004 64 2PX 0.00955 0.01201 0.02187 -0.00293 -0.00001 65 2PY 0.03210 0.02066 0.00317 0.01198 -0.00011 66 2PZ 0.00448 -0.00383 0.01010 -0.00062 -0.00008 67 3S -0.04198 0.00359 0.01757 0.00356 -0.00248 68 3PX 0.00521 0.04666 0.03478 -0.01004 0.00027 69 3PY 0.02320 0.03594 0.00140 0.01510 -0.00200 70 3PZ 0.00630 -0.01029 0.01589 -0.00964 -0.00472 71 15 H 1S -0.00295 0.00014 -0.00354 -0.00499 0.00000 72 2S -0.01081 0.00031 -0.01077 -0.01491 0.00015 73 16 H 1S -0.00334 -0.00326 -0.00368 -0.00025 0.00000 74 2S -0.01459 -0.00809 -0.01129 -0.00038 -0.00035 61 62 63 64 65 61 2S 0.10482 62 14 C 1S 0.00022 2.03594 63 2S -0.00164 0.01842 0.12037 64 2PX -0.00017 0.00000 0.00000 0.25754 65 2PY -0.00268 0.00000 0.00000 0.00000 0.29331 66 2PZ -0.00196 0.00000 0.00000 0.00000 0.00000 67 3S -0.00823 -0.06644 0.17067 0.00000 0.00000 68 3PX 0.00078 0.00000 0.00000 0.12343 0.00000 69 3PY -0.00537 0.00000 0.00000 0.00000 0.10230 70 3PZ -0.01283 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00014 -0.00129 0.01194 0.00291 0.01013 72 2S 0.00201 0.00059 0.00682 0.00163 0.00722 73 16 H 1S -0.00049 -0.00129 0.01206 0.02924 0.01458 74 2S -0.00125 0.00070 0.00661 0.01932 0.01039 66 67 68 69 70 66 2PZ 0.27958 67 3S 0.00000 0.62890 68 3PX 0.00000 0.00000 0.23770 69 3PY 0.00000 0.00000 0.00000 0.15411 70 3PZ 0.13014 0.00000 0.00000 0.00000 0.23116 71 15 H 1S 0.04940 0.06386 0.00604 0.00931 0.06932 72 2S 0.03163 0.04788 0.00595 0.00910 0.06696 73 16 H 1S 0.01904 0.06306 0.03844 0.01521 0.03087 74 2S 0.01132 0.04600 0.03689 0.01493 0.02862 71 72 73 74 71 15 H 1S 0.18530 72 2S 0.08626 0.10714 73 16 H 1S -0.00017 -0.00449 0.18606 74 2S -0.00434 -0.01236 0.08649 0.10730 Gross orbital populations: 1 1 1 C 1S 1.98720 2 2S 0.39592 3 2PX 0.58809 4 2PY 0.55797 5 2PZ 0.45570 6 3S 0.94890 7 3PX 0.36698 8 3PY 0.54408 9 3PZ 0.57698 10 2 H 1S 0.47749 11 2S 0.32094 12 3 H 1S 0.47805 13 2S 0.31347 14 4 C 1S 1.98803 15 2S 0.39515 16 2PX 0.59469 17 2PY 0.55575 18 2PZ 0.44259 19 3S 0.90955 20 3PX 0.35980 21 3PY 0.41777 22 3PZ 0.54048 23 5 H 1S 0.47752 24 2S 0.28795 25 6 C 1S 1.98937 26 2S 0.34525 27 2PX 0.53167 28 2PY 0.53888 29 2PZ 0.54404 30 3S 1.13612 31 3PX 0.40739 32 3PY 0.42741 33 3PZ 0.53856 34 7 H 1S 0.47312 35 2S 0.30822 36 8 H 1S 0.46994 37 2S 0.31174 38 9 C 1S 1.98937 39 2S 0.34538 40 2PX 0.52369 41 2PY 0.55091 42 2PZ 0.54032 43 3S 1.13553 44 3PX 0.35281 45 3PY 0.52045 46 3PZ 0.49541 47 10 H 1S 0.47193 48 2S 0.30380 49 11 H 1S 0.47054 50 2S 0.30652 51 12 C 1S 1.98806 52 2S 0.39434 53 2PX 0.48809 54 2PY 0.56518 55 2PZ 0.53858 56 3S 0.91242 57 3PX 0.44158 58 3PY 0.37110 59 3PZ 0.51081 60 13 H 1S 0.47840 61 2S 0.30204 62 14 C 1S 1.98722 63 2S 0.39640 64 2PX 0.49577 65 2PY 0.56369 66 2PZ 0.54183 67 3S 0.95074 68 3PX 0.53580 69 3PY 0.39827 70 3PZ 0.54885 71 15 H 1S 0.47690 72 2S 0.31466 73 16 H 1S 0.47797 74 2S 0.31186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195745 0.399795 0.396778 0.544564 -0.038972 -0.080355 2 H 0.399795 0.472539 -0.021970 -0.054816 0.002189 -0.001840 3 H 0.396778 -0.021970 0.467842 -0.051776 -0.001941 0.002671 4 C 0.544564 -0.054816 -0.051776 5.290681 0.394988 0.265663 5 H -0.038972 0.002189 -0.001941 0.394988 0.441883 -0.039525 6 C -0.080355 -0.001840 0.002671 0.265663 -0.039525 5.462607 7 H 0.001974 0.002396 0.000058 -0.050615 0.002173 0.393964 8 H 0.000662 0.000083 -0.000066 -0.048361 -0.000047 0.383749 9 C 0.000542 0.000012 -0.000070 -0.090452 -0.001726 0.248829 10 H 0.000862 0.000046 -0.000011 -0.000315 0.000339 -0.041338 11 H -0.000026 -0.000001 0.000001 0.004086 0.000020 -0.044848 12 C 0.000198 -0.000001 0.000001 -0.000160 0.004257 -0.091463 13 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000038 14 C 0.000054 0.000000 0.000000 0.000111 0.001672 0.000616 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 7 8 9 10 11 12 1 C 0.001974 0.000662 0.000542 0.000862 -0.000026 0.000198 2 H 0.002396 0.000083 0.000012 0.000046 -0.000001 -0.000001 3 H 0.000058 -0.000066 -0.000070 -0.000011 0.000001 0.000001 4 C -0.050615 -0.048361 -0.090452 -0.000315 0.004086 -0.000160 5 H 0.002173 -0.000047 -0.001726 0.000339 0.000020 0.004257 6 C 0.393964 0.383749 0.248829 -0.041338 -0.044848 -0.091463 7 H 0.491686 -0.023283 -0.037519 -0.000744 -0.002194 0.003525 8 H -0.023283 0.514246 -0.048718 0.003157 -0.000457 -0.001455 9 C -0.037519 -0.048718 5.455953 0.388735 0.386848 0.270172 10 H -0.000744 0.003157 0.388735 0.489407 -0.021919 -0.048852 11 H -0.002194 -0.000457 0.386848 -0.021919 0.503844 -0.048696 12 C 0.003525 -0.001455 0.270172 -0.048852 -0.048696 5.288875 13 H -0.000037 0.001978 -0.040621 0.002208 -0.000654 0.397757 14 C -0.000048 0.000180 -0.078904 0.001849 0.001060 0.541970 15 H 0.000000 0.000006 -0.001786 0.002248 0.000055 -0.054377 16 H 0.000001 0.000000 0.002579 0.000054 -0.000063 -0.051578 13 14 15 16 1 C 0.000000 0.000054 0.000004 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000154 0.000111 0.000066 0.000002 5 H 0.000078 0.001672 0.000050 0.000035 6 C 0.000038 0.000616 0.000001 -0.000071 7 H -0.000037 -0.000048 0.000000 0.000001 8 H 0.001978 0.000180 0.000006 0.000000 9 C -0.040621 -0.078904 -0.001786 0.002579 10 H 0.002208 0.001849 0.002248 0.000054 11 H -0.000654 0.001060 0.000055 -0.000063 12 C 0.397757 0.541970 -0.054377 -0.051578 13 H 0.460394 -0.041058 0.002299 -0.002096 14 C -0.041058 5.195664 0.399408 0.395993 15 H 0.002299 0.399408 0.464952 -0.021368 16 H -0.002096 0.395993 -0.021368 0.466346 Mulliken charges: 1 1 C -0.421823 2 H 0.201568 3 H 0.208482 4 C -0.203820 5 H 0.234528 6 C -0.458697 7 H 0.218665 8 H 0.218325 9 C -0.453875 10 H 0.224273 11 H 0.222945 12 C -0.210173 13 H 0.219559 14 C -0.418567 15 H 0.208444 16 H 0.210166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011773 4 C 0.030708 6 C -0.021708 9 C -0.006657 12 C 0.009386 14 C 0.000044 Electronic spatial extent (au): = 772.1169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2971 Z= -0.0519 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0473 YY= -37.4387 ZZ= -39.2189 XY= -0.8901 XZ= -2.0996 YZ= -0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1456 YY= 1.4629 ZZ= -0.3173 XY= -0.8901 XZ= -2.0996 YZ= -0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7523 YYY= -0.4709 ZZZ= -0.0858 XYY= -0.1322 XXY= -4.9281 XXZ= 1.0497 XZZ= 4.0081 YZZ= 0.8155 YYZ= 0.1314 XYZ= -1.8127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9522 YYYY= -212.8640 ZZZZ= -89.9985 XXXY= -11.2250 XXXZ= -30.2805 YYYX= 2.8077 YYYZ= 1.4242 ZZZX= -2.5753 ZZZY= -2.9709 XXYY= -148.5500 XXZZ= -145.9008 YYZZ= -50.9531 XXYZ= 1.3023 YYXZ= 0.0252 ZZXY= -3.3544 N-N= 2.176590271096D+02 E-N=-9.735347097464D+02 KE= 2.312808614278D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.173529 15.872997 2 O -11.168579 15.880967 3 O -11.168308 15.880220 4 O -11.167813 15.872275 5 O -11.158776 15.869270 6 O -11.154122 15.869262 7 O -1.099749 1.392129 8 O -1.049929 1.537586 9 O -0.977078 1.495054 10 O -0.865531 1.420421 11 O -0.766293 1.214932 12 O -0.747846 1.161844 13 O -0.652850 0.992456 14 O -0.637191 1.033472 15 O -0.600472 1.129402 16 O -0.597464 1.088842 17 O -0.548041 1.120912 18 O -0.522468 1.167971 19 O -0.507622 1.167686 20 O -0.473982 1.168075 21 O -0.464776 1.210702 22 O -0.369898 1.023347 23 O -0.352449 1.070609 24 V 0.184222 1.164674 25 V 0.196283 1.144931 26 V 0.291515 0.937885 27 V 0.300986 0.903309 28 V 0.306265 0.952090 29 V 0.309558 0.888974 30 V 0.332909 1.063516 31 V 0.358073 0.996816 32 V 0.363824 1.049151 33 V 0.375919 1.044219 34 V 0.381148 1.282879 35 V 0.389406 1.254212 36 V 0.435531 1.557227 37 V 0.505245 1.475374 38 V 0.525388 1.496674 39 V 0.598305 1.336254 40 V 0.605991 1.374847 41 V 0.866768 1.999323 42 V 0.874288 2.092866 43 V 0.942782 2.021552 44 V 0.950118 1.993968 45 V 0.969706 2.514878 46 V 1.013032 2.744580 47 V 1.026983 2.893272 48 V 1.040788 2.742982 49 V 1.086756 2.705521 50 V 1.103661 2.721919 51 V 1.115724 2.726437 52 V 1.119957 2.553765 53 V 1.140726 2.575599 54 V 1.172235 2.641534 55 V 1.194783 2.911950 56 V 1.295758 3.224467 57 V 1.315516 3.133711 58 V 1.347922 3.170857 59 V 1.349717 3.176909 60 V 1.383741 3.104316 61 V 1.400049 3.197972 62 V 1.403203 3.374384 63 V 1.436198 3.179384 64 V 1.446927 3.209190 65 V 1.537374 2.715373 66 V 1.596629 2.666706 67 V 1.638743 2.754171 68 V 1.660241 2.897764 69 V 1.739256 2.878462 70 V 1.770620 3.048889 71 V 2.013227 3.412461 72 V 2.081511 3.362415 73 V 2.329989 3.447959 74 V 2.484208 3.442389 Total kinetic energy from orbitals= 2.312808614278D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|25-Jan-2016 |0||# opt hf/3-21g geom=connectivity gfprint integral=grid=ultrafine p op=full||Gauche 3 _ 3-21G for MOs||0,1|C,-3.3308800316,3.9149917832,3. 0631486612|H,-2.8032931458,4.8494697475,3.0030193164|H,-4.402588518,3. 9722365519,3.0403069703|C,-2.7001034202,2.7635079208,3.1575391744|H,-3 .2610437088,1.8485598465,3.2207836365|C,-1.200081273,2.611701712,3.206 4319196|H,-0.7309137062,3.5871661803,3.1416940788|H,-0.8622377904,2.02 85312653,2.3533571964|C,-0.7347200993,1.9030931704,4.5078934657|H,-1.1 285526177,2.4371142715,5.364620672|H,0.3499419789,1.9493236901,4.55576 7544|C,-1.168764396,0.4581086799,4.5473383979|H,-0.7630901301,-0.16588 65116,3.7685382264|C,-1.9864094362,-0.0611661227,5.4389403559|H,-2.410 4538023,0.5297868026,6.2297880052|H,-2.2632385733,-1.0980823477,5.4173 973193||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.662e -009|RMSF=1.123e-005|Dipole=0.129512,-0.0318286,-0.0137215|Quadrupole= 0.3654102,1.0330157,-1.3984259,0.6599872,-1.2240487,0.599547|PG=C01 [X (C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN 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 Jan 25 13:05:46 2016.