Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8444. 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 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------- ts_opt_1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.58678 1.19707 1.74112 H -1.75198 1.885 1.74115 H -3.54632 1.6963 1.72815 C -2.44807 -0.1229 1.75549 H -3.28286 -0.81084 1.75546 H -1.48852 -0.62213 1.76846 C -0.37164 -0.15137 0.03759 C -0.42025 1.31596 0.00608 H 0.63775 -0.56726 0.1168 H 0.55932 1.80072 0.0658 C -1.53254 2.04905 -0.0863 H -1.52646 3.12923 -0.10657 H -2.52641 1.62906 -0.1483 C -1.43286 -0.95972 -0.02189 H -1.3553 -2.037 0.00415 H -2.45223 -0.60944 -0.10062 Add virtual bond connecting atoms C11 and H2 Dist= 3.49D+00. Add virtual bond connecting atoms H13 and C1 Dist= 3.66D+00. Add virtual bond connecting atoms C14 and H6 Dist= 3.44D+00. Add virtual bond connecting atoms H16 and C4 Dist= 3.63D+00. The following ModRedundant input section has been read: B 1 11 F B 4 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 estimate D2E/DX2 ! ! R2 R(1,3) 1.0817 estimate D2E/DX2 ! ! R3 R(1,4) 1.3273 estimate D2E/DX2 ! ! R4 R(1,11) 2.2752 Frozen ! ! R5 R(1,13) 1.9391 estimate D2E/DX2 ! ! R6 R(2,11) 1.8479 estimate D2E/DX2 ! ! R7 R(4,5) 1.0817 estimate D2E/DX2 ! ! R8 R(4,6) 1.0817 estimate D2E/DX2 ! ! R9 R(4,14) 2.2113 Frozen ! ! R10 R(4,16) 1.9188 estimate D2E/DX2 ! ! R11 R(6,14) 1.8227 estimate D2E/DX2 ! ! R12 R(7,8) 1.4685 estimate D2E/DX2 ! ! R13 R(7,9) 1.0946 estimate D2E/DX2 ! ! R14 R(7,14) 1.3353 estimate D2E/DX2 ! ! R15 R(8,10) 1.0946 estimate D2E/DX2 ! ! R16 R(8,11) 1.3353 estimate D2E/DX2 ! ! R17 R(11,12) 1.0804 estimate D2E/DX2 ! ! R18 R(11,13) 1.0807 estimate D2E/DX2 ! ! R19 R(14,15) 1.0804 estimate D2E/DX2 ! ! R20 R(14,16) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.0199 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.4897 estimate D2E/DX2 ! ! A3 A(2,1,13) 80.4638 estimate D2E/DX2 ! ! A4 A(3,1,4) 123.4903 estimate D2E/DX2 ! ! A5 A(3,1,13) 85.0159 estimate D2E/DX2 ! ! A6 A(4,1,13) 103.2292 estimate D2E/DX2 ! ! A7 A(1,2,11) 98.5149 estimate D2E/DX2 ! ! A8 A(1,4,5) 123.4897 estimate D2E/DX2 ! ! A9 A(1,4,6) 123.4903 estimate D2E/DX2 ! ! A10 A(1,4,16) 103.9724 estimate D2E/DX2 ! ! A11 A(5,4,6) 113.0199 estimate D2E/DX2 ! ! A12 A(5,4,16) 80.6211 estimate D2E/DX2 ! ! A13 A(6,4,16) 84.059 estimate D2E/DX2 ! ! A14 A(4,6,14) 95.7847 estimate D2E/DX2 ! ! A15 A(8,7,9) 114.3135 estimate D2E/DX2 ! ! A16 A(8,7,14) 125.2829 estimate D2E/DX2 ! ! A17 A(9,7,14) 120.4035 estimate D2E/DX2 ! ! A18 A(7,8,10) 114.3135 estimate D2E/DX2 ! ! A19 A(7,8,11) 125.2829 estimate D2E/DX2 ! ! A20 A(10,8,11) 120.4035 estimate D2E/DX2 ! ! A21 A(2,11,8) 88.9549 estimate D2E/DX2 ! ! A22 A(2,11,12) 96.1989 estimate D2E/DX2 ! ! A23 A(2,11,13) 85.0103 estimate D2E/DX2 ! ! A24 A(8,11,12) 123.0579 estimate D2E/DX2 ! ! A25 A(8,11,13) 123.8233 estimate D2E/DX2 ! ! A26 A(12,11,13) 113.1188 estimate D2E/DX2 ! ! A27 A(1,13,11) 93.4003 estimate D2E/DX2 ! ! A28 A(6,14,7) 82.4383 estimate D2E/DX2 ! ! A29 A(6,14,15) 99.3925 estimate D2E/DX2 ! ! A30 A(6,14,16) 89.0101 estimate D2E/DX2 ! ! A31 A(7,14,15) 123.0579 estimate D2E/DX2 ! ! A32 A(7,14,16) 123.8233 estimate D2E/DX2 ! ! A33 A(15,14,16) 113.1188 estimate D2E/DX2 ! ! A34 A(4,16,14) 90.5538 estimate D2E/DX2 ! ! D1 D(3,1,2,11) -89.6608 estimate D2E/DX2 ! ! D2 D(4,1,2,11) 90.3392 estimate D2E/DX2 ! ! D3 D(13,1,2,11) -9.2799 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,16) -92.1053 estimate D2E/DX2 ! ! D7 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(3,1,4,16) 87.8947 estimate D2E/DX2 ! ! D10 D(13,1,4,5) -92.7815 estimate D2E/DX2 ! ! D11 D(13,1,4,6) 87.2185 estimate D2E/DX2 ! ! D12 D(13,1,4,16) -4.8867 estimate D2E/DX2 ! ! D13 D(2,1,13,11) 15.8526 estimate D2E/DX2 ! ! D14 D(3,1,13,11) 130.2264 estimate D2E/DX2 ! ! D15 D(4,1,13,11) -106.5103 estimate D2E/DX2 ! ! D16 D(1,2,11,8) -107.4421 estimate D2E/DX2 ! ! D17 D(1,2,11,12) 129.4099 estimate D2E/DX2 ! ! D18 D(1,2,11,13) 16.6439 estimate D2E/DX2 ! ! D19 D(1,4,6,14) -98.3935 estimate D2E/DX2 ! ! D20 D(5,4,6,14) 81.6065 estimate D2E/DX2 ! ! D21 D(16,4,6,14) 4.4467 estimate D2E/DX2 ! ! D22 D(1,4,16,14) 115.6038 estimate D2E/DX2 ! ! D23 D(5,4,16,14) -122.0375 estimate D2E/DX2 ! ! D24 D(6,4,16,14) -7.4755 estimate D2E/DX2 ! ! D25 D(4,6,14,7) 116.4549 estimate D2E/DX2 ! ! D26 D(4,6,14,15) -121.1475 estimate D2E/DX2 ! ! D27 D(4,6,14,16) -7.8705 estimate D2E/DX2 ! ! D28 D(9,7,8,10) 0.0088 estimate D2E/DX2 ! ! D29 D(9,7,8,11) -179.9915 estimate D2E/DX2 ! ! D30 D(14,7,8,10) -179.9897 estimate D2E/DX2 ! ! D31 D(14,7,8,11) 0.01 estimate D2E/DX2 ! ! D32 D(8,7,14,6) -83.6864 estimate D2E/DX2 ! ! D33 D(8,7,14,15) 179.9967 estimate D2E/DX2 ! ! D34 D(8,7,14,16) 0.0027 estimate D2E/DX2 ! ! D35 D(9,7,14,6) 96.3151 estimate D2E/DX2 ! ! D36 D(9,7,14,15) -0.0017 estimate D2E/DX2 ! ! D37 D(9,7,14,16) -179.9957 estimate D2E/DX2 ! ! D38 D(7,8,11,2) 83.2835 estimate D2E/DX2 ! ! D39 D(7,8,11,12) -179.9984 estimate D2E/DX2 ! ! D40 D(7,8,11,13) -0.0012 estimate D2E/DX2 ! ! D41 D(10,8,11,2) -96.7168 estimate D2E/DX2 ! ! D42 D(10,8,11,12) 0.0012 estimate D2E/DX2 ! ! D43 D(10,8,11,13) 179.9984 estimate D2E/DX2 ! ! D44 D(2,11,13,1) -9.1081 estimate D2E/DX2 ! ! D45 D(8,11,13,1) 76.2725 estimate D2E/DX2 ! ! D46 D(12,11,13,1) -103.7301 estimate D2E/DX2 ! ! D47 D(6,14,16,4) 4.405 estimate D2E/DX2 ! ! D48 D(7,14,16,4) -75.807 estimate D2E/DX2 ! ! D49 D(15,14,16,4) 104.1985 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.586779 1.197068 1.741115 2 1 0 -1.751982 1.885004 1.741151 3 1 0 -3.546321 1.696301 1.728150 4 6 0 -2.448065 -0.122900 1.755492 5 1 0 -3.282862 -0.810836 1.755456 6 1 0 -1.488523 -0.622134 1.768458 7 6 0 -0.371644 -0.151371 0.037586 8 6 0 -0.420252 1.315964 0.006081 9 1 0 0.637749 -0.567256 0.116799 10 1 0 0.559317 1.800719 0.065803 11 6 0 -1.532544 2.049048 -0.086303 12 1 0 -1.526459 3.129230 -0.106572 13 1 0 -2.526411 1.629060 -0.148296 14 6 0 -1.432861 -0.959717 -0.021890 15 1 0 -1.355304 -2.037004 0.004145 16 1 0 -2.452230 -0.609442 -0.100621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 7 C 3.102760 2.992372 4.043571 2.695095 3.444004 8 C 2.778186 2.260040 3.589218 3.040196 3.972169 9 H 4.018560 3.789843 5.022607 3.522076 4.256257 10 H 3.615105 2.855871 4.430639 3.949646 4.943429 11 C 2.275245 1.847877 2.733490 2.991278 3.825523 12 H 2.876018 2.238982 3.082098 3.859144 4.698534 13 H 1.939107 2.057974 2.136770 2.588418 3.185841 14 C 3.015201 3.361932 3.818872 2.211332 2.569753 15 H 3.872056 4.307748 4.659433 2.815162 2.878552 16 H 2.583326 3.178794 3.139728 1.918827 2.043412 6 7 8 9 10 6 H 0.000000 7 C 2.113043 0.000000 8 C 2.829028 1.468478 0.000000 9 H 2.692958 1.094582 2.162901 0.000000 10 H 3.600403 2.162901 1.094582 2.369822 0.000000 11 C 3.252274 2.490960 1.335342 3.405358 2.112033 12 H 4.194032 3.480908 2.127044 4.289253 2.478934 13 H 3.133533 2.801340 2.134892 3.860827 3.097906 14 C 1.822747 1.335342 2.490960 2.112033 3.405358 15 H 2.265482 2.127044 3.480908 2.478934 4.289253 16 H 2.102938 2.134892 2.801340 3.097906 3.860827 11 12 13 14 15 11 C 0.000000 12 H 1.080390 0.000000 13 H 1.080742 1.803373 0.000000 14 C 3.011104 4.090894 2.813111 0.000000 15 H 4.090894 5.170254 3.851591 1.080390 0.000000 16 H 2.813111 3.851591 2.240238 1.080742 1.803373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597003 0.517662 -0.255414 2 1 0 0.993574 1.228360 -0.803980 3 1 0 2.376831 0.987089 0.329077 4 6 0 1.400860 -0.794471 -0.295368 5 1 0 2.004289 -1.505169 0.253198 6 1 0 0.621032 -1.263898 -0.879859 7 6 0 -1.288235 -0.623515 -0.239887 8 6 0 -1.162467 0.839540 -0.248923 9 1 0 -2.060095 -1.013650 -0.910809 10 1 0 -1.857235 1.347429 -0.925277 11 6 0 -0.295000 1.543659 0.482417 12 1 0 -0.233395 2.621724 0.447469 13 1 0 0.414291 1.100050 1.166611 14 6 0 -0.553014 -1.456312 0.501084 15 1 0 -0.676342 -2.529421 0.479435 16 1 0 0.222164 -1.131890 1.180681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2647351 3.8816798 2.3200451 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.017897741313 0.978239909009 -0.482662869449 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.877581816894 2.321264081643 -1.519301179881 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.491559717510 1.865327808774 0.621865094191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.647242019394 -1.501333031728 -0.558163955151 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.787557942434 -2.844357223191 0.478474356105 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.173580053489 -2.388420951823 -1.662691932754 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.434410579952 -1.178272172055 -0.453320890501 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.196743894220 1.586500157454 -0.470395396482 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.893014878332 -1.915520584692 -1.721179334103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.509665406112 2.546272482002 -1.748519412494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -0.557469590866 2.917092627873 0.911635535408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -0.441053135768 4.954341008168 0.845593407301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 0.782896625754 2.078793426249 2.204574707484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -1.045044332459 -2.752031573338 0.946910819411 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -1.278100839437 -4.779913808212 0.906000263837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.419829924307 -2.138961742216 2.231164570895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4164369317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.150711299799 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0072 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08837 -0.96634 -0.95814 -0.80499 -0.76178 Alpha occ. eigenvalues -- -0.65963 -0.62276 -0.59253 -0.55834 -0.52284 Alpha occ. eigenvalues -- -0.52118 -0.45958 -0.44755 -0.44281 -0.42263 Alpha occ. eigenvalues -- -0.35010 -0.33089 Alpha virt. eigenvalues -- 0.01262 0.04550 0.08208 0.16426 0.19129 Alpha virt. eigenvalues -- 0.20769 0.21453 0.21521 0.21622 0.21818 Alpha virt. eigenvalues -- 0.22835 0.23000 0.23486 0.23949 0.24359 Alpha virt. eigenvalues -- 0.24671 0.24840 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08837 -0.96634 -0.95814 -0.80499 -0.76178 1 1 C 1S 0.32091 0.09944 0.48070 -0.16472 -0.37314 2 1PX -0.07093 -0.02993 0.00428 -0.05031 -0.03562 3 1PY -0.07104 0.10316 -0.14104 0.10621 -0.27621 4 1PZ 0.00998 0.00523 0.00557 0.03527 -0.01754 5 2 H 1S 0.17124 0.12504 0.16205 -0.01332 -0.25517 6 3 H 1S 0.11586 0.06006 0.19766 -0.05919 -0.26709 7 4 C 1S 0.33974 -0.14972 0.45282 -0.14551 0.37979 8 1PX -0.05545 0.04912 0.05862 -0.07664 -0.03284 9 1PY 0.07414 0.08419 0.15263 -0.10499 -0.27099 10 1PZ 0.01663 -0.00608 0.01454 0.03664 0.00658 11 5 H 1S 0.12784 -0.08714 0.18217 -0.03908 0.27543 12 6 H 1S 0.19117 -0.13919 0.12901 -0.01038 0.24356 13 7 C 1S 0.37395 -0.25008 -0.37962 -0.27797 -0.21933 14 1PX 0.09954 -0.06766 0.00568 0.14534 0.04667 15 1PY 0.01824 0.21332 -0.04279 -0.22783 0.14062 16 1PZ 0.05481 -0.06156 -0.02677 0.15991 -0.02022 17 8 C 1S 0.35653 0.33390 -0.33554 -0.26663 0.21725 18 1PX 0.08629 0.10254 0.02725 0.18236 -0.02157 19 1PY -0.04507 0.18695 0.07021 0.20852 0.13388 20 1PZ 0.05283 0.06840 -0.01694 0.15745 0.00354 21 9 H 1S 0.12136 -0.10720 -0.16060 -0.19482 -0.14056 22 10 H 1S 0.11457 0.14051 -0.14176 -0.18792 0.14115 23 11 C 1S 0.32514 0.48432 -0.10740 0.35927 0.03328 24 1PX -0.01872 -0.05355 0.12519 0.09028 -0.19717 25 1PY -0.09419 -0.02277 0.04538 0.09258 -0.01263 26 1PZ -0.05655 -0.07447 0.04746 0.08804 -0.07811 27 12 H 1S 0.10969 0.21326 -0.02622 0.22012 0.00069 28 13 H 1S 0.17166 0.18630 0.02317 0.20883 -0.10508 29 14 C 1S 0.35316 -0.43852 -0.17763 0.35499 -0.06145 30 1PX -0.00088 0.02745 0.12284 0.08107 0.20110 31 1PY 0.09842 -0.01363 -0.06756 -0.10786 -0.03784 32 1PZ -0.06462 0.06506 0.05781 0.09356 0.06936 33 15 H 1S 0.12081 -0.19822 -0.05831 0.21878 -0.01900 34 16 H 1S 0.18381 -0.17510 -0.00372 0.21183 0.09277 6 7 8 9 10 O O O O O Eigenvalues -- -0.65963 -0.62276 -0.59253 -0.55834 -0.52284 1 1 C 1S 0.18325 0.04155 -0.01879 -0.04127 0.01764 2 1PX 0.06868 0.12065 0.35074 -0.11585 0.19541 3 1PY 0.12321 -0.01494 -0.06877 0.28899 0.43624 4 1PZ 0.00159 -0.01400 0.35062 0.01946 0.04233 5 2 H 1S 0.10258 -0.01091 -0.28691 0.14807 0.13468 6 3 H 1S 0.14968 0.06692 0.26223 0.02307 0.26454 7 4 C 1S -0.18087 0.05399 -0.00330 -0.04337 -0.01936 8 1PX 0.01579 0.12489 0.36167 -0.18083 -0.00132 9 1PY 0.12719 -0.03125 -0.07003 -0.24422 -0.43170 10 1PZ 0.05106 -0.01573 0.35486 0.01658 0.01140 11 5 H 1S -0.11125 0.07962 0.28131 0.03566 0.19649 12 6 H 1S -0.14101 -0.00507 -0.28558 0.12956 0.13726 13 7 C 1S -0.25035 0.00082 0.05609 -0.01612 0.02756 14 1PX 0.08198 -0.25366 -0.11196 -0.14386 0.23838 15 1PY 0.12503 -0.27380 0.10056 0.26042 -0.09794 16 1PZ 0.10906 -0.19540 0.07361 -0.26778 0.11294 17 8 C 1S 0.26148 -0.00824 0.01714 -0.01357 -0.01416 18 1PX -0.08287 -0.19744 -0.10440 -0.19127 0.02177 19 1PY 0.13977 0.30506 -0.10039 -0.23220 0.09551 20 1PZ -0.10246 -0.19108 0.09357 -0.26485 -0.08634 21 9 H 1S -0.22419 0.25973 0.02843 0.11837 -0.13472 22 10 H 1S 0.23710 0.24794 -0.01514 0.12265 0.04849 23 11 C 1S -0.24499 0.06366 0.05660 -0.03153 -0.06317 24 1PX -0.18677 -0.07148 0.00588 0.34488 -0.05371 25 1PY -0.13177 0.36839 -0.01891 0.07763 0.19369 26 1PZ -0.21144 -0.08167 0.19883 0.18180 -0.18404 27 12 H 1S -0.20790 0.26758 0.01320 0.05224 0.10847 28 13 H 1S -0.21861 -0.12885 0.14152 0.21079 -0.18096 29 14 C 1S 0.25805 0.05140 0.02302 -0.03020 -0.01842 30 1PX 0.14907 -0.13696 -0.00128 0.33202 -0.00245 31 1PY -0.16935 -0.34952 0.04383 -0.12860 0.32846 32 1PZ 0.23243 -0.08646 0.17746 0.18378 -0.16671 33 15 H 1S 0.22162 0.26064 -0.01800 0.04904 -0.24496 34 16 H 1S 0.22869 -0.13724 0.12519 0.21344 -0.02207 11 12 13 14 15 O O O O O Eigenvalues -- -0.52118 -0.45958 -0.44755 -0.44281 -0.42263 1 1 C 1S 0.02130 -0.01582 -0.02577 0.03317 -0.04560 2 1PX -0.06546 0.17125 -0.11885 0.32043 -0.06532 3 1PY -0.24785 -0.05690 -0.03901 -0.04572 -0.13686 4 1PZ -0.03277 0.19758 0.23710 0.22580 0.22953 5 2 H 1S -0.07157 -0.20960 -0.07182 -0.25168 -0.08994 6 3 H 1S -0.11439 0.16378 0.00504 0.29243 -0.02082 7 4 C 1S -0.02204 0.01425 -0.03503 -0.03805 -0.05171 8 1PX -0.04903 -0.16250 -0.16277 -0.30845 0.03632 9 1PY 0.31007 0.02667 0.07447 0.09715 0.12858 10 1PZ 0.01078 -0.17891 0.19837 -0.21205 0.28867 11 5 H 1S -0.17500 -0.16231 -0.05396 -0.30330 0.03133 12 6 H 1S -0.09892 0.18991 -0.02421 0.23401 -0.14389 13 7 C 1S 0.03430 -0.08688 -0.04674 0.02640 0.02715 14 1PX 0.09771 0.26453 -0.05795 -0.05064 0.36123 15 1PY 0.05355 0.00385 -0.41230 0.06969 0.09437 16 1PZ 0.16425 0.13048 -0.19310 -0.24160 -0.27305 17 8 C 1S -0.04344 0.08429 -0.04619 -0.02312 0.02495 18 1PX -0.26169 -0.25928 0.01892 0.11125 0.34252 19 1PY -0.01502 0.01317 0.41548 -0.04275 -0.16325 20 1PZ -0.17849 -0.14179 -0.16378 0.20775 -0.31391 21 9 H 1S -0.11481 -0.26946 0.22777 0.15049 -0.09244 22 10 H 1S 0.17300 0.26028 0.20800 -0.19860 -0.07398 23 11 C 1S -0.01926 -0.00854 -0.00972 0.04183 -0.00460 24 1PX 0.05140 0.14824 0.06135 -0.25791 0.21299 25 1PY 0.45745 -0.09573 -0.28266 0.10327 0.10130 26 1PZ 0.06884 0.31796 -0.02867 -0.04032 -0.31514 27 12 H 1S 0.32283 -0.08360 -0.23869 0.09634 0.09997 28 13 H 1S -0.07437 0.25708 0.14513 -0.14452 -0.07805 29 14 C 1S 0.07069 0.01429 -0.01662 -0.03405 0.00079 30 1PX 0.07432 -0.15438 0.14825 0.28824 0.13786 31 1PY 0.36889 -0.10012 0.26094 -0.02335 -0.13696 32 1PZ 0.14186 -0.30285 -0.04281 0.01502 -0.29676 33 15 H 1S -0.23757 0.10695 -0.24106 -0.02708 0.10540 34 16 H 1S 0.19731 -0.25206 0.15288 0.11661 -0.09137 16 17 18 19 20 O O V V V Eigenvalues -- -0.35010 -0.33089 0.01262 0.04550 0.08208 1 1 C 1S 0.04877 -0.06978 0.03176 -0.00239 -0.03374 2 1PX -0.41651 0.04689 -0.09798 0.38510 0.21857 3 1PY 0.11059 -0.05493 0.05650 -0.04277 -0.04334 4 1PZ 0.40890 0.23050 0.05068 -0.47751 -0.22009 5 2 H 1S 0.06483 -0.12504 0.01435 -0.00245 -0.00766 6 3 H 1S -0.00341 0.09244 0.01664 0.01090 0.00571 7 4 C 1S 0.04060 0.08393 0.03027 0.01045 0.02898 8 1PX -0.40374 -0.14951 -0.06049 -0.40076 -0.21934 9 1PY -0.00713 -0.04727 -0.02687 0.03675 0.00991 10 1PZ 0.43757 -0.14773 0.00888 0.47908 0.23081 11 5 H 1S 0.02114 -0.07784 0.02939 -0.00813 -0.00168 12 6 H 1S 0.03530 0.14198 0.01878 0.00035 0.01938 13 7 C 1S 0.00122 -0.01011 -0.00044 -0.01182 -0.00423 14 1PX -0.12913 -0.29104 0.28886 -0.19731 0.31989 15 1PY 0.06619 0.03604 -0.02520 0.02049 -0.02897 16 1PZ 0.17858 0.30475 -0.31632 0.20015 -0.35918 17 8 C 1S 0.00187 0.00593 -0.00158 0.00778 0.00227 18 1PX -0.19010 0.25308 0.26895 0.21810 -0.32345 19 1PY -0.03520 -0.02248 -0.02631 -0.01922 0.03060 20 1PZ 0.23969 -0.26241 -0.29598 -0.22762 0.36127 21 9 H 1S -0.04455 0.00112 -0.00345 -0.00636 -0.00749 22 10 H 1S -0.04557 -0.00717 -0.00385 0.00795 0.00804 23 11 C 1S -0.07024 0.00629 -0.01689 0.03707 0.02574 24 1PX -0.19103 0.32629 -0.38680 -0.06835 0.29387 25 1PY 0.12146 -0.02422 0.04632 -0.01683 -0.04200 26 1PZ 0.01537 -0.37375 0.39593 0.16266 -0.27153 27 12 H 1S 0.06064 0.00698 0.00680 -0.00581 -0.00597 28 13 H 1S -0.12090 0.00311 -0.01011 0.01075 0.00371 29 14 C 1S -0.07056 -0.02122 -0.01444 -0.03907 -0.02759 30 1PX -0.13581 -0.35984 -0.39213 0.02306 -0.29974 31 1PY -0.09680 0.01916 0.02745 -0.02742 0.01158 32 1PZ -0.06434 0.37783 0.40984 -0.12021 0.27603 33 15 H 1S 0.06250 0.00391 0.00604 0.00765 0.00634 34 16 H 1S -0.12347 -0.02316 -0.00811 -0.01899 -0.00754 21 22 23 24 25 V V V V V Eigenvalues -- 0.16426 0.19129 0.20769 0.21453 0.21521 1 1 C 1S 0.00116 0.00483 -0.03008 -0.00483 -0.02106 2 1PX 0.00264 -0.01581 -0.31699 -0.00777 0.01697 3 1PY 0.00711 0.00292 0.04251 -0.00800 0.18505 4 1PZ -0.00510 0.00785 -0.27006 0.00134 0.03902 5 2 H 1S -0.00359 -0.01095 -0.37340 -0.00183 -0.06935 6 3 H 1S -0.00976 0.01795 0.40213 0.02141 -0.07908 7 4 C 1S -0.00142 0.00646 -0.03393 0.00118 0.01470 8 1PX 0.00227 -0.01660 -0.31848 0.00292 0.04251 9 1PY 0.00740 0.00018 0.09452 -0.00855 0.18723 10 1PZ 0.00679 0.00662 -0.27416 -0.00014 -0.02563 11 5 H 1S 0.00839 0.01823 0.42404 0.00598 0.07692 12 6 H 1S 0.00454 -0.01581 -0.36523 -0.01678 0.08235 13 7 C 1S 0.25876 -0.00798 0.02792 -0.33044 -0.09077 14 1PX 0.06576 0.29844 0.01276 -0.11639 -0.23070 15 1PY 0.57452 -0.05588 -0.02083 0.15583 0.14470 16 1PZ 0.01213 0.27694 0.00386 -0.12376 -0.21673 17 8 C 1S -0.26158 -0.01032 0.01659 -0.12069 0.11332 18 1PX 0.03355 0.28854 0.00505 -0.10330 0.29019 19 1PY 0.57676 -0.00196 0.01596 -0.11167 0.11749 20 1PZ -0.01889 0.26348 0.00813 -0.08401 0.25247 21 9 H 1S 0.06796 0.39030 -0.01241 0.14358 -0.15880 22 10 H 1S -0.06464 0.37966 -0.00802 0.01727 0.18123 23 11 C 1S 0.01291 -0.09994 -0.04436 0.01968 -0.09388 24 1PX 0.01285 0.23574 0.00573 -0.05012 0.30790 25 1PY 0.15943 -0.00152 0.00619 -0.38726 0.06132 26 1PZ -0.00297 0.21627 -0.04992 -0.01414 0.27194 27 12 H 1S -0.23795 0.09032 0.03856 0.35687 0.02039 28 13 H 1S 0.09438 -0.24061 0.06034 -0.14777 -0.29309 29 14 C 1S -0.01268 -0.10413 -0.05473 0.11159 0.06358 30 1PX 0.01574 0.24824 0.00241 -0.05333 -0.28957 31 1PY 0.16415 -0.03973 -0.00656 0.51590 0.04064 32 1PZ 0.00152 0.23031 -0.04562 -0.09385 -0.26653 33 15 H 1S 0.24224 0.09230 0.04299 0.39030 -0.06230 34 16 H 1S -0.09714 -0.25703 0.06321 -0.16162 0.32843 26 27 28 29 30 V V V V V Eigenvalues -- 0.21622 0.21818 0.22835 0.23000 0.23486 1 1 C 1S 0.00270 -0.03955 -0.01163 0.11311 -0.04321 2 1PX 0.02929 0.12221 -0.05327 -0.00831 0.00999 3 1PY 0.17931 0.50568 -0.01030 -0.03715 -0.00717 4 1PZ -0.01089 0.03468 -0.01186 -0.02167 -0.01081 5 2 H 1S -0.09884 -0.21887 -0.03230 -0.07347 0.02795 6 3 H 1S -0.10249 -0.27611 0.07757 -0.05911 0.01970 7 4 C 1S 0.00554 0.03227 -0.05674 -0.10257 -0.00087 8 1PX 0.02423 0.05366 -0.03666 0.01406 0.01375 9 1PY 0.17338 0.52027 0.07010 -0.05676 0.01416 10 1PZ 0.01941 0.01289 -0.00474 0.01949 -0.01216 11 5 H 1S 0.09162 0.25694 0.13182 0.02111 -0.00720 12 6 H 1S 0.09195 0.24989 0.02878 0.07379 0.00209 13 7 C 1S -0.37426 0.14713 -0.08378 0.05063 -0.30185 14 1PX 0.07752 0.04231 -0.07725 0.11126 0.12356 15 1PY 0.00762 -0.06275 0.15736 0.22875 0.21509 16 1PZ 0.07018 0.06515 -0.08246 0.08353 0.09163 17 8 C 1S 0.44890 -0.18540 -0.12590 -0.05365 -0.30986 18 1PX -0.03211 -0.07800 -0.10398 -0.02611 0.05594 19 1PY 0.05851 -0.06936 -0.04372 0.24933 -0.25776 20 1PZ -0.03145 -0.07455 -0.09110 -0.04449 0.07077 21 9 H 1S 0.37704 -0.07318 0.01894 0.14680 0.36703 22 10 H 1S -0.40039 0.08269 0.00100 -0.10512 0.35759 23 11 C 1S -0.18477 0.08548 0.37985 -0.31294 0.09219 24 1PX 0.08139 -0.12529 0.06445 -0.02527 -0.23235 25 1PY 0.27852 -0.12907 -0.04742 -0.35316 0.12738 26 1PZ 0.03452 -0.13070 0.06553 -0.00786 -0.22081 27 12 H 1S -0.11847 0.06123 -0.21188 0.51846 -0.17688 28 13 H 1S 0.20297 0.04517 -0.34344 0.10164 0.22601 29 14 C 1S 0.16708 -0.11933 0.48791 0.13651 0.03201 30 1PX -0.03149 0.09523 0.05300 -0.08930 -0.24099 31 1PY 0.11652 -0.04224 -0.10740 -0.31959 -0.07585 32 1PZ -0.02584 0.11009 0.06889 -0.04374 -0.21593 33 15 H 1S -0.02725 0.05744 -0.41141 -0.37914 -0.12362 34 16 H 1S -0.13981 -0.03914 -0.36879 0.06889 0.25552 31 32 33 34 V V V V Eigenvalues -- 0.23949 0.24359 0.24671 0.24840 1 1 C 1S -0.46235 0.03949 -0.30367 -0.33579 2 1PX -0.06996 0.23916 -0.13743 0.24384 3 1PY 0.22127 -0.14578 -0.27584 -0.04323 4 1PZ -0.05176 0.23179 -0.07856 0.18566 5 2 H 1S 0.14224 0.27826 0.25076 0.46358 6 3 H 1S 0.31221 -0.21836 0.39636 -0.01733 7 4 C 1S 0.47307 -0.15401 -0.39391 0.13532 8 1PX 0.12338 -0.24810 0.16529 -0.20604 9 1PY 0.18119 0.03284 0.23100 0.19571 10 1PZ 0.06118 -0.22258 0.11936 -0.16863 11 5 H 1S -0.31482 0.31635 0.22929 0.19299 12 6 H 1S -0.15906 -0.14598 0.51257 -0.24419 13 7 C 1S 0.01011 -0.02051 0.00406 0.02243 14 1PX 0.12408 0.16759 -0.00193 -0.11764 15 1PY 0.03661 0.00311 -0.02456 0.01313 16 1PZ 0.10330 0.15079 0.03500 -0.11543 17 8 C 1S 0.01617 0.03500 0.02191 -0.01420 18 1PX -0.12438 -0.17409 -0.01256 0.12782 19 1PY 0.07501 0.04381 0.01528 0.00368 20 1PZ -0.11813 -0.15805 0.00012 0.12622 21 9 H 1S 0.12584 0.17655 -0.00224 -0.12062 22 10 H 1S -0.15949 -0.19988 -0.02867 0.12066 23 11 C 1S 0.09391 0.21531 -0.03661 -0.25718 24 1PX 0.04182 0.07026 -0.00444 -0.08643 25 1PY -0.12607 -0.09869 0.00013 0.04256 26 1PZ 0.07036 0.10634 0.02345 -0.03499 27 12 H 1S 0.03777 -0.05823 0.01298 0.10379 28 13 H 1S -0.17497 -0.28996 0.00705 0.26266 29 14 C 1S -0.08175 -0.21934 -0.09517 0.20456 30 1PX -0.03928 -0.07706 -0.01679 0.07189 31 1PY -0.11257 -0.07552 0.01506 0.02602 32 1PZ -0.04861 -0.08310 0.02708 0.04013 33 15 H 1S -0.03585 0.06402 0.05093 -0.08519 34 16 H 1S 0.14104 0.26926 0.05196 -0.22241 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11957 2 1PX 0.01225 1.06800 3 1PY 0.06966 -0.00616 1.03872 4 1PZ -0.01771 0.06217 -0.02706 1.09467 5 2 H 1S 0.54796 -0.44297 0.50268 -0.44062 0.83004 6 3 H 1S 0.55091 0.59685 0.32382 0.45306 -0.00651 7 4 C 1S 0.32420 -0.08691 -0.50586 0.00039 -0.00378 8 1PX 0.06691 0.45221 -0.15103 -0.42109 0.00246 9 1PY 0.50862 -0.13789 -0.58772 0.01308 -0.01202 10 1PZ 0.02838 -0.41507 0.03313 0.60299 0.01319 11 5 H 1S -0.00314 -0.00048 0.01739 -0.01549 0.08910 12 6 H 1S -0.00323 0.00513 0.00982 0.01462 -0.02596 13 7 C 1S -0.00350 0.01020 -0.00217 -0.00911 0.00365 14 1PX -0.00285 0.06225 -0.02146 -0.07277 -0.00047 15 1PY -0.00169 -0.00691 0.00130 0.00958 0.00215 16 1PZ 0.00324 -0.06358 0.02019 0.07002 0.00347 17 8 C 1S -0.01311 0.00793 -0.01106 0.01132 0.01268 18 1PX -0.04993 0.03521 -0.05588 0.03554 0.00449 19 1PY -0.00069 0.00767 0.00058 0.00222 0.00567 20 1PZ 0.04632 -0.03114 0.04822 -0.03165 0.00858 21 9 H 1S 0.00088 0.00353 -0.00245 -0.00549 0.00192 22 10 H 1S -0.00004 -0.00798 -0.00138 0.00197 0.00812 23 11 C 1S -0.03227 -0.02211 -0.00896 0.02060 0.03745 24 1PX 0.00376 -0.10171 0.03223 0.08795 0.07337 25 1PY -0.00905 0.04595 -0.00595 -0.01975 -0.00147 26 1PZ -0.01536 0.06044 -0.02504 -0.07496 -0.10310 27 12 H 1S -0.00946 0.00947 -0.00943 0.00677 0.02757 28 13 H 1S 0.02573 -0.04837 0.00817 0.09583 0.00376 29 14 C 1S -0.00543 0.04153 -0.00158 -0.04889 -0.00024 30 1PX 0.00595 0.03394 0.02259 -0.06265 0.00884 31 1PY -0.00701 0.02187 -0.00053 -0.02618 -0.00056 32 1PZ -0.01839 0.04453 -0.02432 -0.03231 -0.01198 33 15 H 1S 0.00809 -0.01060 -0.00930 0.01034 0.00102 34 16 H 1S 0.00562 0.02333 -0.01156 -0.02869 0.00329 6 7 8 9 10 6 3 H 1S 0.86308 7 4 C 1S -0.00230 1.12184 8 1PX -0.00552 -0.01005 1.06471 9 1PY -0.01635 -0.07023 -0.00716 1.03812 10 1PZ -0.01829 -0.02623 0.07668 0.00840 1.08832 11 5 H 1S -0.02774 0.55017 0.47603 -0.50995 0.42392 12 6 H 1S 0.08908 0.54747 -0.56358 -0.32317 -0.46832 13 7 C 1S 0.00069 -0.01704 0.01291 0.00992 0.01730 14 1PX -0.00747 -0.05242 0.03938 0.04461 0.04060 15 1PY 0.00640 0.01163 -0.01868 -0.00515 -0.01051 16 1PZ 0.00750 0.04965 -0.03578 -0.03855 -0.03223 17 8 C 1S 0.00724 -0.00498 0.00876 0.00041 -0.00561 18 1PX 0.00376 -0.00577 0.05667 0.00747 -0.06262 19 1PY 0.00322 0.00291 -0.00584 -0.00301 0.00273 20 1PZ 0.00533 0.00645 -0.06189 -0.00574 0.06309 21 9 H 1S -0.00067 -0.00095 -0.00705 0.00362 0.00230 22 10 H 1S -0.00454 0.00096 0.00481 0.00136 -0.00623 23 11 C 1S -0.01144 -0.00639 0.03888 -0.00729 -0.04572 24 1PX -0.00221 0.00714 0.02459 -0.02616 -0.05359 25 1PY 0.00718 0.00509 -0.02315 0.00757 0.03372 26 1PZ -0.02246 -0.01817 0.04821 0.01261 -0.03488 27 12 H 1S 0.00396 0.00721 -0.00744 0.01003 0.01039 28 13 H 1S 0.03106 0.00442 0.02108 0.00539 -0.02344 29 14 C 1S -0.00025 -0.03252 -0.02662 0.01166 0.02600 30 1PX 0.00543 0.00849 -0.11485 -0.01008 0.10184 31 1PY 0.00249 0.00799 -0.02815 0.00878 0.00886 32 1PZ -0.00173 -0.01379 0.05612 0.01287 -0.09000 33 15 H 1S -0.00314 -0.00884 0.00974 0.00431 0.00506 34 16 H 1S 0.00178 0.02680 -0.04937 0.00069 0.09966 11 12 13 14 15 11 5 H 1S 0.86321 12 6 H 1S -0.00779 0.82480 13 7 C 1S 0.00742 0.01977 1.10232 14 1PX -0.00515 0.01417 -0.04487 1.03250 15 1PY -0.00226 -0.00836 -0.01137 0.01978 0.97957 16 1PZ 0.01322 -0.00012 -0.04639 0.02216 0.02518 17 8 C 1S 0.00241 0.00396 0.26470 0.06302 0.47206 18 1PX -0.00858 0.00293 -0.01831 0.17744 -0.05448 19 1PY -0.00525 -0.00343 -0.47608 -0.09295 -0.66436 20 1PZ 0.00873 -0.00033 0.02186 -0.10651 0.03598 21 9 H 1S -0.00434 0.01197 0.56136 -0.56864 -0.28733 22 10 H 1S -0.00085 0.00278 -0.02296 -0.00495 -0.02275 23 11 C 1S 0.00022 -0.00009 -0.00247 -0.00091 -0.01345 24 1PX 0.00965 0.00712 -0.00308 0.01304 0.01148 25 1PY -0.00470 -0.00083 0.01937 -0.00671 0.03043 26 1PZ -0.00822 -0.00973 -0.00321 0.01484 0.00605 27 12 H 1S -0.00364 0.00179 0.05241 0.00989 0.07880 28 13 H 1S 0.00143 0.00380 -0.01960 0.00336 -0.02767 29 14 C 1S -0.01182 0.03972 0.32376 0.29396 -0.30324 30 1PX 0.00338 0.06837 -0.27907 0.26795 0.21303 31 1PY -0.00916 -0.00563 0.32869 0.22525 -0.14836 32 1PZ -0.02992 -0.10608 -0.27569 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0.55447 -0.11525 34 16 H 1S 0.00878 -0.00303 0.03115 0.54725 0.55282 31 32 33 34 31 1PY 1.09584 32 1PZ 0.04323 1.05747 33 15 H 1S -0.80310 -0.03858 0.85409 34 16 H 1S 0.26722 0.51751 -0.00207 0.82871 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11957 2 1PX 0.00000 1.06800 3 1PY 0.00000 0.00000 1.03872 4 1PZ 0.00000 0.00000 0.00000 1.09467 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83004 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 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0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86252 22 10 H 1S 0.00000 0.86298 23 11 C 1S 0.00000 0.00000 1.12307 24 1PX 0.00000 0.00000 0.00000 1.02198 25 1PY 0.00000 0.00000 0.00000 0.00000 1.10349 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.06041 27 12 H 1S 0.00000 0.85465 28 13 H 1S 0.00000 0.00000 0.83050 29 14 C 1S 0.00000 0.00000 0.00000 1.12289 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03087 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.09584 32 1PZ 0.00000 1.05747 33 15 H 1S 0.00000 0.00000 0.85409 34 16 H 1S 0.00000 0.00000 0.00000 0.82871 Gross orbital populations: 1 1 1 C 1S 1.11957 2 1PX 1.06800 3 1PY 1.03872 4 1PZ 1.09467 5 2 H 1S 0.83004 6 3 H 1S 0.86308 7 4 C 1S 1.12184 8 1PX 1.06471 9 1PY 1.03812 10 1PZ 1.08832 11 5 H 1S 0.86321 12 6 H 1S 0.82480 13 7 C 1S 1.10232 14 1PX 1.03250 15 1PY 0.97957 16 1PZ 1.02485 17 8 C 1S 1.10185 18 1PX 1.02436 19 1PY 0.98456 20 1PZ 1.02545 21 9 H 1S 0.86252 22 10 H 1S 0.86298 23 11 C 1S 1.12307 24 1PX 1.02198 25 1PY 1.10349 26 1PZ 1.06041 27 12 H 1S 0.85465 28 13 H 1S 0.83050 29 14 C 1S 1.12289 30 1PX 1.03087 31 1PY 1.09584 32 1PZ 1.05747 33 15 H 1S 0.85409 34 16 H 1S 0.82871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.320962 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.830037 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863082 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.312992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863208 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824796 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.139235 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136217 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862984 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.308959 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854647 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.830504 0.000000 0.000000 0.000000 14 C 0.000000 4.307062 0.000000 0.000000 15 H 0.000000 0.000000 0.854087 0.000000 16 H 0.000000 0.000000 0.000000 0.828710 Mulliken charges: 1 1 C -0.320962 2 H 0.169963 3 H 0.136918 4 C -0.312992 5 H 0.136792 6 H 0.175204 7 C -0.139235 8 C -0.136217 9 H 0.137481 10 H 0.137016 11 C -0.308959 12 H 0.145353 13 H 0.169496 14 C -0.307062 15 H 0.145913 16 H 0.171290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014080 4 C -0.000996 7 C -0.001754 8 C 0.000799 11 C 0.005890 14 C 0.010142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0596 Y= -0.0500 Z= 0.1719 Tot= 0.1887 N-N= 1.444164369317D+02 E-N=-2.464443838154D+02 KE=-2.106616167578D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.088369 -1.103221 2 O -0.966340 -0.971503 3 O -0.958139 -0.967109 4 O -0.804990 -0.808636 5 O -0.761783 -0.778378 6 O -0.659634 -0.677156 7 O -0.622756 -0.608225 8 O -0.592531 -0.595485 9 O -0.558341 -0.509937 10 O -0.522841 -0.499708 11 O -0.521177 -0.506121 12 O -0.459583 -0.480124 13 O -0.447550 -0.447327 14 O -0.442809 -0.466017 15 O -0.422630 -0.413842 16 O -0.350095 -0.357303 17 O -0.330885 -0.342988 18 V 0.012622 -0.262287 19 V 0.045495 -0.245493 20 V 0.082080 -0.220462 21 V 0.164257 -0.187134 22 V 0.191289 -0.209739 23 V 0.207693 -0.240735 24 V 0.214527 -0.190012 25 V 0.215211 -0.166220 26 V 0.216223 -0.234013 27 V 0.218181 -0.170389 28 V 0.228345 -0.240465 29 V 0.230003 -0.204905 30 V 0.234856 -0.198773 31 V 0.239492 -0.213853 32 V 0.243594 -0.201957 33 V 0.246705 -0.224307 34 V 0.248398 -0.212862 Total kinetic energy from orbitals=-2.106616167578D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019742789 0.002262363 0.032306676 2 1 -0.001121694 0.003490286 0.030087647 3 1 -0.001348850 -0.000460421 0.001375227 4 6 -0.021276746 -0.001462681 0.038609900 5 1 -0.002532956 0.000309257 0.003173071 6 1 -0.000315814 -0.001105146 0.036652339 7 6 0.021154487 0.012467451 -0.018375843 8 6 0.017928365 -0.010161616 -0.012553880 9 1 -0.000027076 0.000253141 -0.000131071 10 1 -0.000185766 -0.000283675 0.000052165 11 6 0.007599443 0.012481153 -0.030003842 12 1 0.000462829 0.001302768 -0.000857699 13 1 -0.004335726 0.001939422 -0.021325985 14 6 0.008442505 -0.016223635 -0.035390406 15 1 0.000535426 -0.001533602 -0.000945177 16 1 -0.005235635 -0.003275065 -0.022673122 ------------------------------------------------------------------- Cartesian Forces: Max 0.038609900 RMS 0.015088406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033480337 RMS 0.007859633 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01521 0.02043 0.02086 0.02521 0.02599 Eigenvalues --- 0.03713 0.04100 0.04130 0.04575 0.04966 Eigenvalues --- 0.05131 0.06244 0.06993 0.08188 0.08370 Eigenvalues --- 0.08694 0.09775 0.09918 0.10829 0.11882 Eigenvalues --- 0.12087 0.12175 0.12907 0.16000 0.16000 Eigenvalues --- 0.19524 0.30502 0.30766 0.31202 0.31985 Eigenvalues --- 0.33955 0.34288 0.34288 0.35786 0.35787 Eigenvalues --- 0.35947 0.35947 0.53786 0.54168 0.59162 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.34470346D-02 EMin= 1.52111262D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.04583484 RMS(Int)= 0.00180352 Iteration 2 RMS(Cart)= 0.00134836 RMS(Int)= 0.00097959 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00097959 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097959 Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00003110 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00003476 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00003910 Iteration 4 RMS(Cart)= 0.00000406 RMS(Int)= 0.00004186 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00004342 Iteration 6 RMS(Cart)= 0.00000113 RMS(Int)= 0.00004426 Iteration 7 RMS(Cart)= 0.00000060 RMS(Int)= 0.00004472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.00793 0.00000 -0.00634 -0.00653 2.03764 R2 2.04416 0.00097 0.00000 0.00230 0.00230 2.04646 R3 2.50826 0.01606 0.00000 0.02785 0.02742 2.53568 R4 4.29959 0.02596 0.00000 0.00000 0.00000 4.29959 R5 3.66438 0.01665 0.00000 0.05882 0.05916 3.72355 R6 3.49198 0.02906 0.00000 0.12039 0.12056 3.61254 R7 2.04418 0.00176 0.00000 0.00418 0.00418 2.04835 R8 2.04416 0.00793 0.00000 -0.00793 -0.00783 2.03633 R9 4.17881 0.02932 0.00000 0.00000 0.00000 4.17881 R10 3.62606 0.01850 0.00000 0.06203 0.06211 3.68817 R11 3.44449 0.03348 0.00000 0.14291 0.14329 3.58779 R12 2.77502 -0.00555 0.00000 -0.02051 -0.02007 2.75495 R13 2.06846 -0.00013 0.00000 -0.00032 -0.00032 2.06814 R14 2.52343 0.01984 0.00000 0.02757 0.02798 2.55141 R15 2.06846 -0.00029 0.00000 -0.00071 -0.00071 2.06775 R16 2.52343 0.01706 0.00000 0.02222 0.02229 2.54572 R17 2.04164 0.00132 0.00000 0.00313 0.00313 2.04477 R18 2.04231 0.00571 0.00000 -0.00629 -0.00614 2.03616 R19 2.04164 0.00154 0.00000 0.00365 0.00365 2.04530 R20 2.04231 0.00743 0.00000 -0.00399 -0.00381 2.03849 A1 1.97257 0.00036 0.00000 0.00273 0.00249 1.97506 A2 2.15530 -0.00039 0.00000 0.00659 0.00543 2.16073 A3 1.40436 0.00158 0.00000 0.05825 0.05802 1.46238 A4 2.15531 0.00003 0.00000 -0.00932 -0.00892 2.14639 A5 1.48381 0.00053 0.00000 -0.00710 -0.00738 1.47642 A6 1.80169 -0.00178 0.00000 -0.00742 -0.00708 1.79461 A7 1.71941 -0.00268 0.00000 -0.06241 -0.06129 1.65812 A8 2.15530 0.00030 0.00000 -0.00637 -0.00614 2.14917 A9 2.15531 -0.00141 0.00000 -0.00166 -0.00191 2.15340 A10 1.81466 -0.00394 0.00000 -0.02764 -0.02714 1.78752 A11 1.97257 0.00111 0.00000 0.00804 0.00671 1.97928 A12 1.40710 0.00263 0.00000 0.01189 0.01157 1.41867 A13 1.46711 0.00220 0.00000 0.06752 0.06745 1.53455 A14 1.67176 -0.00267 0.00000 -0.07176 -0.07060 1.60116 A15 1.99515 0.00149 0.00000 0.01109 0.01088 2.00603 A16 2.18660 -0.00344 0.00000 -0.02446 -0.02500 2.16160 A17 2.10144 0.00195 0.00000 0.01337 0.01314 2.11458 A18 1.99515 0.00082 0.00000 0.01035 0.01046 2.00561 A19 2.18660 -0.00200 0.00000 -0.02249 -0.02332 2.16328 A20 2.10144 0.00118 0.00000 0.01214 0.01221 2.11365 A21 1.55256 0.01142 0.00000 0.08076 0.08016 1.63272 A22 1.67899 -0.00171 0.00000 -0.00948 -0.00925 1.66974 A23 1.48371 -0.00392 0.00000 0.03220 0.03122 1.51493 A24 2.14777 -0.00298 0.00000 -0.01579 -0.01709 2.13068 A25 2.16112 0.00423 0.00000 0.02610 0.02187 2.18299 A26 1.97430 -0.00125 0.00000 -0.01032 -0.01126 1.96303 A27 1.63014 0.00478 0.00000 -0.02790 -0.02797 1.60217 A28 1.43882 0.01301 0.00000 0.10612 0.10580 1.54462 A29 1.73473 -0.00171 0.00000 -0.01527 -0.01491 1.71981 A30 1.55352 -0.00516 0.00000 0.03086 0.02940 1.58292 A31 2.14777 -0.00217 0.00000 -0.01507 -0.01748 2.13029 A32 2.16112 0.00331 0.00000 0.02870 0.02326 2.18438 A33 1.97430 -0.00114 0.00000 -0.01364 -0.01488 1.95942 A34 1.58046 0.00535 0.00000 -0.02942 -0.02932 1.55114 D1 -1.56488 -0.00121 0.00000 -0.01397 -0.01410 -1.57897 D2 1.57672 -0.00107 0.00000 0.03237 0.03276 1.60948 D3 -0.16197 0.00002 0.00000 0.00423 0.00356 -0.15840 D4 -3.14159 -0.00013 0.00000 -0.05153 -0.05179 3.08980 D5 0.00000 0.00025 0.00000 0.00752 0.00745 0.00745 D6 -1.60754 0.00058 0.00000 -0.05651 -0.05662 -1.66416 D7 0.00000 0.00002 0.00000 -0.00040 -0.00044 -0.00044 D8 3.14159 0.00039 0.00000 0.05865 0.05881 -3.08278 D9 1.53405 0.00072 0.00000 -0.00537 -0.00526 1.52879 D10 -1.61934 0.00056 0.00000 0.01582 0.01560 -1.60374 D11 1.52225 0.00093 0.00000 0.07487 0.07485 1.59710 D12 -0.08529 0.00126 0.00000 0.01084 0.01077 -0.07451 D13 0.27668 0.00172 0.00000 0.00550 0.00600 0.28269 D14 2.27288 0.00170 0.00000 -0.00012 0.00057 2.27345 D15 -1.85895 0.00176 0.00000 -0.01166 -0.01048 -1.86944 D16 -1.87522 -0.00257 0.00000 -0.01410 -0.01466 -1.88988 D17 2.25863 -0.00083 0.00000 -0.00725 -0.00760 2.25103 D18 0.29049 0.00066 0.00000 0.00007 0.00083 0.29132 D19 -1.71729 0.00420 0.00000 -0.00230 -0.00294 -1.72023 D20 1.42430 0.00454 0.00000 0.05121 0.05112 1.47542 D21 0.07761 0.00084 0.00000 0.00868 0.00894 0.08655 D22 2.01767 -0.00336 0.00000 -0.00855 -0.01027 2.00740 D23 -2.12996 -0.00241 0.00000 -0.01181 -0.01344 -2.14339 D24 -0.13047 -0.00226 0.00000 -0.02126 -0.02221 -0.15268 D25 2.03252 0.00105 0.00000 -0.00699 -0.00518 2.02734 D26 -2.11442 0.00039 0.00000 -0.00964 -0.00853 -2.12295 D27 -0.13737 -0.00175 0.00000 -0.01896 -0.01957 -0.15694 D28 0.00015 0.00007 0.00000 -0.00370 -0.00359 -0.00344 D29 -3.14144 0.00167 0.00000 0.03503 0.03465 -3.10679 D30 -3.14141 -0.00229 0.00000 -0.05144 -0.05066 3.09111 D31 0.00017 -0.00069 0.00000 -0.01271 -0.01242 -0.01224 D32 -1.46060 0.00460 0.00000 0.04023 0.03856 -1.42205 D33 3.14154 -0.00182 0.00000 -0.01039 -0.01071 3.13083 D34 0.00005 0.00657 0.00000 0.14505 0.14509 0.14514 D35 1.68102 0.00211 0.00000 -0.01022 -0.01132 1.66970 D36 -0.00003 -0.00431 0.00000 -0.06083 -0.06058 -0.06061 D37 -3.14152 0.00408 0.00000 0.09461 0.09522 -3.04630 D38 1.45357 -0.00324 0.00000 -0.03508 -0.03345 1.42012 D39 -3.14156 0.00200 0.00000 0.00542 0.00559 -3.13597 D40 -0.00002 -0.00582 0.00000 -0.12609 -0.12582 -0.12584 D41 -1.68803 -0.00155 0.00000 0.00584 0.00706 -1.68097 D42 0.00002 0.00369 0.00000 0.04634 0.04610 0.04613 D43 3.14157 -0.00413 0.00000 -0.08516 -0.08531 3.05625 D44 -0.15897 -0.00036 0.00000 0.00180 0.00166 -0.15730 D45 1.33121 0.01022 0.00000 0.11786 0.11875 1.44996 D46 -1.81043 0.00309 0.00000 -0.00198 -0.00169 -1.81212 D47 0.07688 0.00090 0.00000 0.00949 0.00950 0.08638 D48 -1.32308 -0.01088 0.00000 -0.13628 -0.13785 -1.46093 D49 1.81861 -0.00324 0.00000 0.00537 0.00474 1.82334 Item Value Threshold Converged? Maximum Force 0.018687 0.000450 NO RMS Force 0.005572 0.000300 NO Maximum Displacement 0.213045 0.001800 NO RMS Displacement 0.045697 0.001200 NO Predicted change in Energy=-1.417553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614627 1.198632 1.753024 2 1 0 -1.785163 1.883712 1.826043 3 1 0 -3.575070 1.696407 1.702784 4 6 0 -2.484429 -0.136620 1.778501 5 1 0 -3.329403 -0.814999 1.751134 6 1 0 -1.536140 -0.638002 1.881197 7 6 0 -0.328461 -0.141656 -0.013123 8 6 0 -0.378716 1.315064 -0.041184 9 1 0 0.678402 -0.567769 0.035763 10 1 0 0.596213 1.810646 -0.006641 11 6 0 -1.521488 2.028106 -0.061845 12 1 0 -1.523492 3.109841 -0.087618 13 1 0 -2.509277 1.611688 -0.170729 14 6 0 -1.423139 -0.931652 0.008875 15 1 0 -1.352077 -2.011587 0.019599 16 1 0 -2.438306 -0.590076 -0.119223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078275 0.000000 3 H 1.082939 1.803897 0.000000 4 C 1.341827 2.138452 2.134296 0.000000 5 H 2.136731 3.110198 2.523856 1.083941 0.000000 6 H 2.133726 2.534580 3.104599 1.077581 1.806664 7 C 3.184683 3.099456 4.106494 2.803238 3.545652 8 C 2.869152 2.405824 3.661083 3.138896 4.056615 9 H 4.112566 3.909477 5.098773 3.636829 4.366477 10 H 3.712206 3.005831 4.509411 4.058193 5.039271 11 C 2.275242 1.911673 2.727846 3.000028 3.826055 12 H 2.869017 2.287785 3.067949 3.865916 4.695391 13 H 1.970416 2.141363 2.157115 2.618529 3.202339 14 C 2.999968 3.370376 3.795633 2.211331 2.585134 15 H 3.860609 4.315572 4.639400 2.809174 2.887881 16 H 2.595356 3.214076 3.136869 1.951693 2.083958 6 7 8 9 10 6 H 0.000000 7 C 2.300717 0.000000 8 C 2.974835 1.457857 0.000000 9 H 2.883532 1.094411 2.160666 0.000000 10 H 3.755894 2.160219 1.094204 2.380212 0.000000 11 C 3.299054 2.476602 1.347139 3.404058 2.129552 12 H 4.233523 3.464950 2.129294 4.288167 2.487491 13 H 3.196639 2.802680 2.155008 3.867037 3.116180 14 C 1.898575 1.350148 2.478116 2.132982 3.405617 15 H 2.320810 2.132018 3.466660 2.491529 4.290220 16 H 2.194967 2.159580 2.806699 3.120639 3.870975 11 12 13 14 15 11 C 0.000000 12 H 1.082044 0.000000 13 H 1.077491 1.795311 0.000000 14 C 2.962236 4.043890 2.771378 0.000000 15 H 4.044064 5.125417 3.808341 1.082324 0.000000 16 H 2.774658 3.811465 2.203510 1.078725 1.794397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572686 0.670774 -0.248725 2 1 0 0.952572 1.314871 -0.851448 3 1 0 2.282063 1.213591 0.363559 4 6 0 1.517563 -0.669325 -0.288659 5 1 0 2.178038 -1.306977 0.287623 6 1 0 0.850387 -1.216293 -0.934325 7 6 0 -1.284082 -0.736484 -0.222198 8 6 0 -1.295991 0.721265 -0.235340 9 1 0 -2.032315 -1.209860 -0.865468 10 1 0 -2.049533 1.170168 -0.889512 11 6 0 -0.430445 1.486911 0.457047 12 1 0 -0.470012 2.567874 0.429254 13 1 0 0.285133 1.119245 1.173815 14 6 0 -0.394786 -1.475054 0.475346 15 1 0 -0.418695 -2.557108 0.472019 16 1 0 0.312689 -1.084036 1.189650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3629136 3.6948974 2.2639391 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6359106119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998851 0.000768 -0.000843 -0.047901 Ang= 5.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.134645941915 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016316676 -0.012986414 0.029531754 2 1 0.000611098 0.002358622 0.022675637 3 1 -0.000276193 -0.000973764 0.000047172 4 6 -0.019429018 0.013392175 0.033293026 5 1 -0.000962138 0.001448594 0.001562484 6 1 0.001638801 -0.001078234 0.025703423 7 6 0.000404831 -0.000873670 -0.007966659 8 6 0.001178838 -0.000439207 -0.006154518 9 1 -0.001929679 -0.000589674 0.000060176 10 1 -0.001639175 0.000446921 0.000228197 11 6 0.019403302 0.009350639 -0.032360045 12 1 0.000295679 0.000666218 0.001689365 13 1 -0.003088452 -0.000322484 -0.016104625 14 6 0.022588894 -0.009299781 -0.037291560 15 1 0.000563682 -0.000498336 0.002099044 16 1 -0.003043796 -0.000601605 -0.017012869 ------------------------------------------------------------------- Cartesian Forces: Max 0.037291560 RMS 0.013188685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024475483 RMS 0.005342348 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.61D-02 DEPred=-1.42D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-01 DXNew= 5.0454D-01 1.3687D+00 Trust test= 1.13D+00 RLast= 4.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01561 0.02061 0.02200 0.02513 0.02608 Eigenvalues --- 0.03291 0.03809 0.04188 0.04718 0.04987 Eigenvalues --- 0.05176 0.06197 0.06670 0.07432 0.08188 Eigenvalues --- 0.08247 0.09483 0.09744 0.10722 0.11860 Eigenvalues --- 0.12009 0.12140 0.13093 0.15982 0.16101 Eigenvalues --- 0.19376 0.30872 0.31110 0.31571 0.32375 Eigenvalues --- 0.34016 0.34288 0.34328 0.35787 0.35814 Eigenvalues --- 0.35942 0.35948 0.53531 0.54800 0.65274 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27537398D-02 EMin= 1.56103200D-02 Quartic linear search produced a step of 1.59869. Iteration 1 RMS(Cart)= 0.06401393 RMS(Int)= 0.01691742 Iteration 2 RMS(Cart)= 0.01794889 RMS(Int)= 0.00464693 Iteration 3 RMS(Cart)= 0.00020785 RMS(Int)= 0.00464018 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00464018 Iteration 1 RMS(Cart)= 0.00034717 RMS(Int)= 0.00038431 Iteration 2 RMS(Cart)= 0.00018289 RMS(Int)= 0.00042954 Iteration 3 RMS(Cart)= 0.00009635 RMS(Int)= 0.00048323 Iteration 4 RMS(Cart)= 0.00005075 RMS(Int)= 0.00051725 Iteration 5 RMS(Cart)= 0.00002674 RMS(Int)= 0.00053643 Iteration 6 RMS(Cart)= 0.00001409 RMS(Int)= 0.00054684 Iteration 7 RMS(Cart)= 0.00000742 RMS(Int)= 0.00055241 Iteration 8 RMS(Cart)= 0.00000391 RMS(Int)= 0.00055536 Iteration 9 RMS(Cart)= 0.00000206 RMS(Int)= 0.00055693 Iteration 10 RMS(Cart)= 0.00000109 RMS(Int)= 0.00055775 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00055819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03764 0.00636 -0.01044 -0.00781 -0.01673 2.02091 R2 2.04646 -0.00020 0.00367 -0.00438 -0.00071 2.04575 R3 2.53568 -0.00173 0.04384 -0.03649 0.00604 2.54172 R4 4.29959 0.02067 -0.00001 0.00000 0.00000 4.29959 R5 3.72355 0.01517 0.09459 0.09458 0.19406 3.91761 R6 3.61254 0.02201 0.19273 0.11094 0.30583 3.91836 R7 2.04835 -0.00020 0.00668 -0.00678 -0.00011 2.04825 R8 2.03633 0.00694 -0.01251 -0.00438 -0.01424 2.02209 R9 4.17881 0.02336 0.00000 0.00000 0.00000 4.17881 R10 3.68817 0.01662 0.09929 0.10168 0.20585 3.89402 R11 3.58779 0.02448 0.22908 0.11449 0.34578 3.93357 R12 2.75495 -0.00018 -0.03209 0.01406 -0.01667 2.73828 R13 2.06814 -0.00154 -0.00052 -0.01034 -0.01086 2.05728 R14 2.55141 -0.00226 0.04473 -0.04939 -0.00325 2.54816 R15 2.06775 -0.00125 -0.00114 -0.00779 -0.00893 2.05881 R16 2.54572 -0.00040 0.03564 -0.03527 0.00040 2.54612 R17 2.04477 0.00063 0.00500 0.00007 0.00507 2.04983 R18 2.03616 0.00516 -0.00982 -0.00322 -0.01311 2.02306 R19 2.04530 0.00056 0.00584 -0.00109 0.00475 2.05005 R20 2.03849 0.00581 -0.00610 -0.00635 -0.01229 2.02620 A1 1.97506 0.00081 0.00398 0.00788 0.01080 1.98586 A2 2.16073 -0.00062 0.00868 0.00165 0.00200 2.16273 A3 1.46238 0.00090 0.09276 0.05674 0.14836 1.61074 A4 2.14639 -0.00019 -0.01426 -0.01121 -0.02379 2.12260 A5 1.47642 0.00013 -0.01180 -0.01675 -0.03033 1.44609 A6 1.79461 -0.00091 -0.01131 -0.00291 -0.01333 1.78128 A7 1.65812 -0.00129 -0.09798 -0.05484 -0.14743 1.51070 A8 2.14917 -0.00063 -0.00981 -0.01759 -0.02670 2.12247 A9 2.15340 -0.00040 -0.00305 0.00740 0.00061 2.15401 A10 1.78752 -0.00179 -0.04339 -0.00691 -0.04934 1.73818 A11 1.97928 0.00102 0.01072 0.00774 0.01064 1.98992 A12 1.41867 0.00162 0.01850 -0.00252 0.01443 1.43310 A13 1.53455 0.00058 0.10783 0.05483 0.16215 1.69671 A14 1.60116 -0.00090 -0.11287 -0.05594 -0.16272 1.43844 A15 2.00603 0.00133 0.01740 0.01304 0.03029 2.03632 A16 2.16160 -0.00009 -0.03997 0.01361 -0.03238 2.12922 A17 2.11458 -0.00130 0.02101 -0.02783 -0.00694 2.10764 A18 2.00561 0.00099 0.01672 0.01060 0.02851 2.03412 A19 2.16328 0.00029 -0.03727 0.01319 -0.03143 2.13185 A20 2.11365 -0.00132 0.01952 -0.02500 -0.00454 2.10911 A21 1.63272 0.00474 0.12815 -0.01843 0.11205 1.74476 A22 1.66974 -0.00137 -0.01479 -0.03426 -0.04867 1.62107 A23 1.51493 -0.00220 0.04990 0.04960 0.09484 1.60977 A24 2.13068 -0.00056 -0.02732 0.01047 -0.02016 2.11052 A25 2.18299 -0.00011 0.03496 -0.03200 -0.01760 2.16539 A26 1.96303 0.00048 -0.01801 0.02184 0.00160 1.96464 A27 1.60217 0.00268 -0.04472 -0.04636 -0.09160 1.51058 A28 1.54462 0.00582 0.16914 -0.01050 0.16246 1.70708 A29 1.71981 -0.00162 -0.02384 -0.04385 -0.06617 1.65364 A30 1.58292 -0.00313 0.04700 0.05064 0.09166 1.67458 A31 2.13029 -0.00057 -0.02794 0.00817 -0.02688 2.10341 A32 2.18438 -0.00034 0.03718 -0.03401 -0.02464 2.15974 A33 1.95942 0.00066 -0.02378 0.02585 -0.00063 1.95879 A34 1.55114 0.00340 -0.04688 -0.04769 -0.09507 1.45607 D1 -1.57897 0.00001 -0.02253 0.00625 -0.01814 -1.59711 D2 1.60948 -0.00012 0.05237 0.04595 0.09890 1.70837 D3 -0.15840 0.00041 0.00569 0.01191 0.01340 -0.14501 D4 3.08980 -0.00003 -0.08280 -0.05169 -0.13440 2.95540 D5 0.00745 0.00003 0.01192 0.00235 0.01407 0.02152 D6 -1.66416 0.00066 -0.09052 -0.06259 -0.15234 -1.81650 D7 -0.00044 -0.00019 -0.00070 -0.00871 -0.00953 -0.00996 D8 -3.08278 -0.00012 0.09402 0.04533 0.13895 -2.94384 D9 1.52879 0.00050 -0.00842 -0.01961 -0.02746 1.50133 D10 -1.60374 0.00031 0.02494 0.01638 0.04082 -1.56292 D11 1.59710 0.00037 0.11966 0.07042 0.18929 1.78639 D12 -0.07451 0.00099 0.01723 0.00548 0.02288 -0.05163 D13 0.28269 0.00035 0.00960 -0.01130 0.00098 0.28367 D14 2.27345 0.00102 0.00092 -0.00922 -0.00559 2.26786 D15 -1.86944 0.00082 -0.01676 -0.02434 -0.03587 -1.90531 D16 -1.88988 0.00008 -0.02344 0.01656 -0.01120 -1.90108 D17 2.25103 0.00009 -0.01215 0.01356 0.00017 2.25120 D18 0.29132 -0.00023 0.00133 -0.01324 -0.00772 0.28360 D19 -1.72023 0.00184 -0.00470 -0.03688 -0.04413 -1.76436 D20 1.47542 0.00195 0.08172 0.01321 0.09530 1.57071 D21 0.08655 0.00003 0.01429 -0.00762 0.00859 0.09513 D22 2.00740 -0.00111 -0.01641 0.02782 0.00243 2.00983 D23 -2.14339 -0.00141 -0.02148 0.00967 -0.02026 -2.16365 D24 -0.15268 -0.00065 -0.03551 0.00772 -0.03237 -0.18506 D25 2.02734 -0.00059 -0.00828 -0.02654 -0.02338 2.00396 D26 -2.12295 -0.00034 -0.01364 -0.02275 -0.03195 -2.15490 D27 -0.15694 -0.00031 -0.03129 0.00863 -0.02617 -0.18311 D28 -0.00344 0.00006 -0.00575 -0.00332 -0.00874 -0.01218 D29 -3.10679 0.00116 0.05540 0.03337 0.08854 -3.01826 D30 3.09111 -0.00124 -0.08099 -0.03245 -0.11221 2.97890 D31 -0.01224 -0.00015 -0.01985 0.00425 -0.01493 -0.02717 D32 -1.42205 0.00212 0.06164 -0.00895 0.05046 -1.37159 D33 3.13083 0.00041 -0.01711 0.04890 0.03123 -3.12112 D34 0.14514 0.00240 0.23196 0.04658 0.27318 0.41832 D35 1.66970 0.00080 -0.01809 -0.03868 -0.05625 1.61345 D36 -0.06061 -0.00090 -0.09685 0.01918 -0.07548 -0.13609 D37 -3.04630 0.00108 0.15222 0.01686 0.16647 -2.87983 D38 1.42012 -0.00155 -0.05348 -0.00103 -0.05174 1.36838 D39 -3.13597 -0.00022 0.00894 -0.05202 -0.04252 3.10469 D40 -0.12584 -0.00217 -0.20115 -0.04735 -0.24395 -0.36979 D41 -1.68097 -0.00044 0.01129 0.03702 0.04900 -1.63197 D42 0.04613 0.00089 0.07371 -0.01396 0.05821 0.10433 D43 3.05625 -0.00106 -0.13639 -0.00929 -0.14321 2.91304 D44 -0.15730 0.00024 0.00266 0.01111 0.01245 -0.14485 D45 1.44996 0.00450 0.18985 0.02431 0.21370 1.66365 D46 -1.81212 0.00264 -0.00271 0.02830 0.02576 -1.78637 D47 0.08638 0.00007 0.01518 -0.00707 0.00811 0.09449 D48 -1.46093 -0.00484 -0.22038 -0.03003 -0.25142 -1.71235 D49 1.82334 -0.00294 0.00757 -0.03137 -0.02522 1.79812 Item Value Threshold Converged? Maximum Force 0.012490 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.420769 0.001800 NO RMS Displacement 0.079583 0.001200 NO Predicted change in Energy=-1.054657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627398 1.190419 1.771035 2 1 0 -1.830684 1.864124 2.005626 3 1 0 -3.587634 1.675325 1.649545 4 6 0 -2.514224 -0.149187 1.812620 5 1 0 -3.381110 -0.795197 1.735243 6 1 0 -1.617998 -0.656095 2.103858 7 6 0 -0.295952 -0.131768 -0.107728 8 6 0 -0.346569 1.316139 -0.134242 9 1 0 0.692957 -0.585619 -0.072041 10 1 0 0.609654 1.837402 -0.104493 11 6 0 -1.506548 1.994800 -0.038218 12 1 0 -1.518472 3.079392 -0.026064 13 1 0 -2.466541 1.575864 -0.259566 14 6 0 -1.405341 -0.882765 0.045638 15 1 0 -1.337457 -1.964899 0.081037 16 1 0 -2.391858 -0.546200 -0.205691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069422 0.000000 3 H 1.082564 1.802584 0.000000 4 C 1.345022 2.134924 2.123121 0.000000 5 H 2.124155 3.090132 2.480619 1.083885 0.000000 6 H 2.130558 2.531085 3.085674 1.070045 1.806596 7 C 3.273159 3.287134 4.145933 2.934071 3.654433 8 C 2.974570 2.661188 3.716909 3.261317 4.142603 9 H 4.192374 4.084936 5.138013 3.745455 4.461863 10 H 3.796669 3.226231 4.551938 4.168989 5.122636 11 C 2.275243 2.073509 2.698431 3.006276 3.800425 12 H 2.833284 2.387911 3.010067 3.846558 4.645865 13 H 2.073109 2.370338 2.216178 2.696670 3.230732 14 C 2.961167 3.401157 3.725419 2.211331 2.601173 15 H 3.804744 4.313784 4.557932 2.771276 2.877693 16 H 2.641737 3.318810 3.131606 2.060624 2.192680 6 7 8 9 10 6 H 0.000000 7 C 2.629418 0.000000 8 C 3.242736 1.449034 0.000000 9 H 3.174904 1.088667 2.168218 0.000000 10 H 4.007091 2.167432 1.089478 2.424670 0.000000 11 C 3.410009 2.447992 1.347350 3.390801 2.123082 12 H 4.301202 3.436971 2.119934 4.280752 2.465281 13 H 3.359678 2.765957 2.139496 3.832702 3.091185 14 C 2.081555 1.348429 2.447148 2.122498 3.388517 15 H 2.425587 2.116775 3.434155 2.459355 4.275880 16 H 2.438227 2.138732 2.767060 3.087960 3.834172 11 12 13 14 15 11 C 0.000000 12 H 1.084726 0.000000 13 H 1.070556 1.792751 0.000000 14 C 2.880565 3.964421 2.695209 0.000000 15 H 3.965102 5.048674 3.732003 1.084839 0.000000 16 H 2.696016 3.733630 2.124061 1.072221 1.790721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.582929 0.720674 -0.227983 2 1 0 1.080525 1.329563 -0.949445 3 1 0 2.214074 1.279495 0.451222 4 6 0 1.602267 -0.623736 -0.263655 5 1 0 2.257165 -1.199725 0.379892 6 1 0 1.129834 -1.199700 -1.031814 7 6 0 -1.326964 -0.777665 -0.195231 8 6 0 -1.391183 0.669790 -0.216452 9 1 0 -2.036692 -1.307661 -0.828149 10 1 0 -2.137638 1.114477 -0.873735 11 6 0 -0.479466 1.437136 0.412280 12 1 0 -0.527118 2.519310 0.355201 13 1 0 0.141619 1.095008 1.214335 14 6 0 -0.332436 -1.439620 0.430062 15 1 0 -0.297584 -2.523791 0.414815 16 1 0 0.244931 -1.026452 1.233553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390496 3.4881089 2.2095587 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9662546995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.001957 0.005501 -0.018102 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.119114122711 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014128539 -0.011524377 0.025323688 2 1 0.004321997 0.003859331 0.011118490 3 1 0.000413741 0.001001009 -0.003095400 4 6 -0.015728731 0.011608996 0.027373805 5 1 0.000624599 -0.000805752 -0.002365242 6 1 0.005068799 -0.002804203 0.011002729 7 6 0.000151606 0.000704715 0.005886414 8 6 -0.000149037 0.000225052 0.004425614 9 1 0.001326221 0.000061452 -0.000090863 10 1 0.000940452 0.000025851 -0.000131010 11 6 0.015542782 0.015801570 -0.035985263 12 1 -0.001003929 -0.000268036 0.004561796 13 1 -0.006379317 -0.002308606 -0.006453517 14 6 0.016460361 -0.017083702 -0.041026185 15 1 -0.001094037 -0.000019906 0.005790038 16 1 -0.006366969 0.001526606 -0.006335094 ------------------------------------------------------------------- Cartesian Forces: Max 0.041026185 RMS 0.011859720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015664213 RMS 0.003718173 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.55D-02 DEPred=-1.05D-02 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-01 DXNew= 8.4853D-01 2.9164D+00 Trust test= 1.47D+00 RLast= 9.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01549 0.02045 0.02071 0.02403 0.02575 Eigenvalues --- 0.02614 0.03959 0.04298 0.04878 0.05112 Eigenvalues --- 0.05243 0.06134 0.07016 0.07834 0.08361 Eigenvalues --- 0.08767 0.08954 0.09625 0.10786 0.11696 Eigenvalues --- 0.11912 0.11993 0.12980 0.15789 0.16003 Eigenvalues --- 0.18703 0.31049 0.31665 0.32461 0.33740 Eigenvalues --- 0.34228 0.34288 0.34354 0.35787 0.35815 Eigenvalues --- 0.35943 0.35948 0.52735 0.55109 0.65513 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.50445954D-03 EMin= 1.54909344D-02 Quartic linear search produced a step of 0.26377. Iteration 1 RMS(Cart)= 0.03148404 RMS(Int)= 0.00146230 Iteration 2 RMS(Cart)= 0.00114271 RMS(Int)= 0.00115084 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00115084 Iteration 1 RMS(Cart)= 0.00016540 RMS(Int)= 0.00018038 Iteration 2 RMS(Cart)= 0.00008688 RMS(Int)= 0.00020162 Iteration 3 RMS(Cart)= 0.00004564 RMS(Int)= 0.00022674 Iteration 4 RMS(Cart)= 0.00002397 RMS(Int)= 0.00024261 Iteration 5 RMS(Cart)= 0.00001259 RMS(Int)= 0.00025152 Iteration 6 RMS(Cart)= 0.00000661 RMS(Int)= 0.00025635 Iteration 7 RMS(Cart)= 0.00000347 RMS(Int)= 0.00025892 Iteration 8 RMS(Cart)= 0.00000182 RMS(Int)= 0.00026028 Iteration 9 RMS(Cart)= 0.00000096 RMS(Int)= 0.00026100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02091 0.00736 -0.00441 0.00923 0.00593 2.02684 R2 2.04575 0.00043 -0.00019 0.00212 0.00193 2.04768 R3 2.54172 0.00220 0.00159 0.01275 0.01434 2.55606 R4 4.29959 0.01443 0.00000 0.00000 0.00000 4.29958 R5 3.91761 0.01080 0.05119 0.05907 0.11260 4.03021 R6 3.91836 0.01163 0.08067 0.08302 0.16467 4.08304 R7 2.04825 0.00015 -0.00003 0.00164 0.00161 2.04985 R8 2.02209 0.00720 -0.00376 0.00815 0.00571 2.02780 R9 4.17881 0.01566 0.00000 0.00000 0.00000 4.17881 R10 3.89402 0.01172 0.05430 0.06312 0.12007 4.01409 R11 3.93357 0.01233 0.09121 0.08784 0.17979 4.11336 R12 2.73828 0.00463 -0.00440 0.00891 0.00452 2.74280 R13 2.05728 0.00118 -0.00286 0.00465 0.00178 2.05907 R14 2.54816 0.00333 -0.00086 0.01433 0.01360 2.56176 R15 2.05881 0.00083 -0.00236 0.00323 0.00087 2.05969 R16 2.54612 0.00282 0.00011 0.01062 0.01062 2.55674 R17 2.04983 -0.00021 0.00134 -0.00011 0.00122 2.05106 R18 2.02306 0.00743 -0.00346 0.01148 0.00793 2.03099 R19 2.05005 0.00014 0.00125 0.00122 0.00248 2.05253 R20 2.02620 0.00715 -0.00324 0.01136 0.00804 2.03425 A1 1.98586 -0.00029 0.00285 -0.00742 -0.00416 1.98170 A2 2.16273 -0.00033 0.00053 0.00609 0.00390 2.16663 A3 1.61074 -0.00056 0.03913 0.04227 0.08069 1.69143 A4 2.12260 0.00084 -0.00628 -0.00003 -0.00637 2.11623 A5 1.44609 -0.00129 -0.00800 -0.03652 -0.04484 1.40125 A6 1.78128 0.00043 -0.00352 -0.00076 -0.00441 1.77687 A7 1.51070 0.00060 -0.03889 -0.04196 -0.07888 1.43182 A8 2.12247 0.00072 -0.00704 -0.00007 -0.00748 2.11499 A9 2.15401 -0.00009 0.00016 0.00565 0.00426 2.15827 A10 1.73818 0.00072 -0.01301 -0.00236 -0.01571 1.72247 A11 1.98992 -0.00034 0.00281 -0.00836 -0.00723 1.98268 A12 1.43310 -0.00098 0.00381 -0.02996 -0.02621 1.40690 A13 1.69671 -0.00123 0.04277 0.04363 0.08591 1.78261 A14 1.43844 0.00120 -0.04292 -0.04240 -0.08327 1.35517 A15 2.03632 -0.00142 0.00799 -0.00796 0.00038 2.03671 A16 2.12922 0.00161 -0.00854 0.00478 -0.00590 2.12333 A17 2.10764 -0.00012 -0.00183 0.00435 0.00287 2.11051 A18 2.03412 -0.00135 0.00752 -0.00644 0.00159 2.03571 A19 2.13185 0.00193 -0.00829 0.00459 -0.00609 2.12576 A20 2.10911 -0.00054 -0.00120 0.00228 0.00160 2.11071 A21 1.74476 -0.00184 0.02955 -0.04272 -0.01140 1.73336 A22 1.62107 -0.00154 -0.01284 -0.03896 -0.05174 1.56932 A23 1.60977 -0.00100 0.02502 0.02953 0.05284 1.66261 A24 2.11052 0.00179 -0.00532 0.01387 0.00782 2.11835 A25 2.16539 -0.00063 -0.00464 -0.00049 -0.00879 2.15661 A26 1.96464 0.00021 0.00042 0.00332 0.00395 1.96858 A27 1.51058 0.00098 -0.02416 -0.03094 -0.05494 1.45564 A28 1.70708 -0.00202 0.04285 -0.04325 0.00163 1.70872 A29 1.65364 -0.00191 -0.01745 -0.05104 -0.06792 1.58572 A30 1.67458 -0.00143 0.02418 0.02921 0.05158 1.72615 A31 2.10341 0.00238 -0.00709 0.01963 0.01122 2.11462 A32 2.15974 -0.00066 -0.00650 0.00015 -0.01163 2.14811 A33 1.95879 0.00029 -0.00017 0.00468 0.00495 1.96374 A34 1.45607 0.00143 -0.02508 -0.03178 -0.05687 1.39920 D1 -1.59711 0.00163 -0.00478 0.02004 0.01519 -1.58192 D2 1.70837 0.00003 0.02609 0.02937 0.05592 1.76430 D3 -0.14501 -0.00002 0.00353 -0.00122 0.00091 -0.14410 D4 2.95540 0.00140 -0.03545 -0.01637 -0.05175 2.90365 D5 0.02152 -0.00026 0.00371 0.00160 0.00530 0.02682 D6 -1.81650 0.00078 -0.04018 -0.05321 -0.09285 -1.90935 D7 -0.00996 -0.00021 -0.00251 -0.00575 -0.00831 -0.01828 D8 -2.94384 -0.00187 0.03665 0.01222 0.04873 -2.89511 D9 1.50133 -0.00083 -0.00724 -0.04259 -0.04942 1.45191 D10 -1.56292 0.00089 0.01077 0.03825 0.04870 -1.51422 D11 1.78639 -0.00077 0.04993 0.05622 0.10575 1.89213 D12 -0.05163 0.00027 0.00604 0.00141 0.00760 -0.04403 D13 0.28367 -0.00017 0.00026 0.00677 0.00828 0.29194 D14 2.26786 -0.00037 -0.00148 -0.00533 -0.00724 2.26062 D15 -1.90531 0.00025 -0.00946 -0.01171 -0.02064 -1.92594 D16 -1.90108 0.00098 -0.00295 0.00570 0.00238 -1.89869 D17 2.25120 -0.00018 0.00005 0.00798 0.00706 2.25826 D18 0.28360 -0.00022 -0.00204 0.00503 0.00445 0.28805 D19 -1.76436 0.00011 -0.01164 -0.02713 -0.03988 -1.80424 D20 1.57071 -0.00155 0.02514 -0.01114 0.01345 1.58417 D21 0.09513 0.00009 0.00226 0.00346 0.00653 0.10167 D22 2.00983 -0.00037 0.00064 0.00879 0.00759 2.01742 D23 -2.16365 0.00021 -0.00534 0.00545 -0.00128 -2.16493 D24 -0.18506 -0.00010 -0.00854 -0.00955 -0.01983 -0.20488 D25 2.00396 -0.00156 -0.00617 -0.01073 -0.01459 1.98937 D26 -2.15490 0.00010 -0.00843 -0.00933 -0.01598 -2.17088 D27 -0.18311 -0.00008 -0.00690 -0.00823 -0.01639 -0.19950 D28 -0.01218 0.00015 -0.00231 0.00168 -0.00064 -0.01282 D29 -3.01826 -0.00009 0.02335 -0.00196 0.02142 -2.99684 D30 2.97890 0.00061 -0.02960 0.01076 -0.01889 2.96001 D31 -0.02717 0.00036 -0.00394 0.00712 0.00316 -0.02401 D32 -1.37159 -0.00012 0.01331 -0.03403 -0.02013 -1.39171 D33 -3.12112 0.00283 0.00824 0.04868 0.05690 -3.06422 D34 0.41832 -0.00353 0.07206 -0.02879 0.04127 0.45958 D35 1.61345 0.00025 -0.01484 -0.02562 -0.03940 1.57405 D36 -0.13609 0.00320 -0.01991 0.05710 0.03763 -0.09845 D37 -2.87983 -0.00315 0.04391 -0.02037 0.02200 -2.85784 D38 1.36838 0.00026 -0.01365 0.02563 0.01159 1.37997 D39 3.10469 -0.00226 -0.01122 -0.04440 -0.05550 3.04918 D40 -0.36979 0.00299 -0.06435 0.01967 -0.04318 -0.41297 D41 -1.63197 0.00005 0.01292 0.02249 0.03462 -1.59736 D42 0.10433 -0.00247 0.01535 -0.04755 -0.03248 0.07185 D43 2.91304 0.00279 -0.03778 0.01653 -0.02015 2.89289 D44 -0.14485 -0.00001 0.00328 -0.00089 0.00193 -0.14292 D45 1.66365 -0.00310 0.05637 -0.03247 0.02325 1.68691 D46 -1.78637 0.00206 0.00679 0.02878 0.03556 -1.75081 D47 0.09449 0.00009 0.00214 0.00287 0.00493 0.09942 D48 -1.71235 0.00378 -0.06632 0.03532 -0.03044 -1.74279 D49 1.79812 -0.00256 -0.00665 -0.03968 -0.04655 1.75157 Item Value Threshold Converged? Maximum Force 0.004940 0.000450 NO RMS Force 0.002148 0.000300 NO Maximum Displacement 0.153009 0.001800 NO RMS Displacement 0.031637 0.001200 NO Predicted change in Energy=-3.574678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600374 1.190984 1.775390 2 1 0 -1.823931 1.866636 2.077070 3 1 0 -3.557387 1.674103 1.617656 4 6 0 -2.493478 -0.156664 1.819743 5 1 0 -3.365774 -0.792951 1.715388 6 1 0 -1.626435 -0.672821 2.184827 7 6 0 -0.297545 -0.130251 -0.123156 8 6 0 -0.349063 1.319964 -0.152530 9 1 0 0.691442 -0.583834 -0.064683 10 1 0 0.605272 1.843978 -0.101348 11 6 0 -1.518473 1.993822 -0.058095 12 1 0 -1.542916 3.077110 0.004554 13 1 0 -2.471092 1.570296 -0.319317 14 6 0 -1.417437 -0.879058 0.028023 15 1 0 -1.362577 -1.959887 0.120330 16 1 0 -2.395405 -0.539694 -0.267297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072557 0.000000 3 H 1.083586 1.803608 0.000000 4 C 1.352608 2.146684 2.127076 0.000000 5 H 2.127307 3.095399 2.476413 1.084736 0.000000 6 H 2.142420 2.549403 3.091652 1.073065 1.805576 7 C 3.263917 3.340419 4.112504 2.932180 3.637780 8 C 2.966801 2.728589 3.681347 3.266314 4.129657 9 H 4.167960 4.113271 5.097165 3.725218 4.435469 10 H 3.771566 3.262980 4.506835 4.158775 5.101287 11 C 2.275242 2.160650 2.658483 3.016870 3.784689 12 H 2.794915 2.416514 2.937451 3.828286 4.607292 13 H 2.132695 2.499861 2.223213 2.749268 3.244290 14 C 2.955960 3.450023 3.691199 2.211330 2.578882 15 H 3.768203 4.322494 4.501673 2.723703 2.814028 16 H 2.685112 3.407794 3.131158 2.124163 2.221890 6 7 8 9 10 6 H 0.000000 7 C 2.717924 0.000000 8 C 3.326576 1.451427 0.000000 9 H 3.231217 1.089610 2.171362 0.000000 10 H 4.067110 2.170975 1.089939 2.429617 0.000000 11 C 3.486164 2.450834 1.352968 3.395302 2.129464 12 H 4.338496 3.443025 2.130146 4.289482 2.479222 13 H 3.466375 2.766704 2.143243 3.834937 3.096196 14 C 2.176698 1.355627 2.451472 2.131460 3.394556 15 H 2.447102 2.130997 3.443702 2.479263 4.288468 16 H 2.573314 2.142297 2.767492 3.093804 3.835817 11 12 13 14 15 11 C 0.000000 12 H 1.085373 0.000000 13 H 1.074753 1.799136 0.000000 14 C 2.875946 3.958227 2.688898 0.000000 15 H 3.960802 5.041554 3.726163 1.086150 0.000000 16 H 2.689141 3.725844 2.111988 1.076477 1.798315 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559187 0.750857 -0.230289 2 1 0 1.113584 1.353560 -0.997469 3 1 0 2.143212 1.320336 0.482991 4 6 0 1.613598 -0.600282 -0.262119 5 1 0 2.256627 -1.152538 0.414770 6 1 0 1.234773 -1.191832 -1.073308 7 6 0 -1.310994 -0.803024 -0.204394 8 6 0 -1.405726 0.645159 -0.225172 9 1 0 -1.985934 -1.347231 -0.864353 10 1 0 -2.136470 1.077313 -0.908709 11 6 0 -0.512448 1.427388 0.423438 12 1 0 -0.538980 2.508782 0.334458 13 1 0 0.072833 1.092750 1.260432 14 6 0 -0.305898 -1.441058 0.444003 15 1 0 -0.202094 -2.521136 0.395252 16 1 0 0.216129 -1.014250 1.283125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5030252 3.4791608 2.2153324 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6667763059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.000546 0.003512 -0.009848 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113788213611 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011130898 -0.015905095 0.023246684 2 1 0.003491356 0.001578388 0.006970415 3 1 0.001281344 0.000669892 -0.003568480 4 6 -0.013505063 0.016471960 0.024937923 5 1 0.001390943 -0.000563769 -0.003342929 6 1 0.004032840 -0.001043321 0.006242837 7 6 -0.005695173 0.000477314 0.007003724 8 6 -0.004953688 -0.001152488 0.005450129 9 1 0.000156033 0.000273275 0.000025870 10 1 0.000201623 -0.000281172 -0.000181509 11 6 0.016057920 0.011638133 -0.030823151 12 1 -0.000458033 -0.001512064 0.002999267 13 1 -0.004237349 -0.001759974 -0.003859577 14 6 0.017917212 -0.011892843 -0.035289203 15 1 -0.000399524 0.001780810 0.003814615 16 1 -0.004149542 0.001220955 -0.003626615 ------------------------------------------------------------------- Cartesian Forces: Max 0.035289203 RMS 0.010632714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012475548 RMS 0.003031654 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.33D-03 DEPred=-3.57D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-01 DXNew= 1.4270D+00 1.3290D+00 Trust test= 1.49D+00 RLast= 4.43D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01150 0.01549 0.02070 0.02367 0.02551 Eigenvalues --- 0.02606 0.03982 0.04233 0.04739 0.04986 Eigenvalues --- 0.05141 0.05320 0.06876 0.07786 0.08702 Eigenvalues --- 0.08780 0.09147 0.09740 0.10390 0.11620 Eigenvalues --- 0.11819 0.11913 0.12501 0.15727 0.15963 Eigenvalues --- 0.18573 0.30995 0.31439 0.32936 0.33557 Eigenvalues --- 0.34288 0.34338 0.34896 0.35788 0.35822 Eigenvalues --- 0.35947 0.36228 0.52694 0.55057 0.72530 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.58761217D-03 EMin= 1.14959937D-02 Quartic linear search produced a step of 1.81764. Iteration 1 RMS(Cart)= 0.06870977 RMS(Int)= 0.02123255 Iteration 2 RMS(Cart)= 0.01722661 RMS(Int)= 0.00307885 Iteration 3 RMS(Cart)= 0.00015957 RMS(Int)= 0.00307450 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00307450 Iteration 1 RMS(Cart)= 0.00038735 RMS(Int)= 0.00040700 Iteration 2 RMS(Cart)= 0.00020175 RMS(Int)= 0.00045495 Iteration 3 RMS(Cart)= 0.00010511 RMS(Int)= 0.00051113 Iteration 4 RMS(Cart)= 0.00005478 RMS(Int)= 0.00054628 Iteration 5 RMS(Cart)= 0.00002856 RMS(Int)= 0.00056587 Iteration 6 RMS(Cart)= 0.00001490 RMS(Int)= 0.00057639 Iteration 7 RMS(Cart)= 0.00000778 RMS(Int)= 0.00058195 Iteration 8 RMS(Cart)= 0.00000406 RMS(Int)= 0.00058487 Iteration 9 RMS(Cart)= 0.00000213 RMS(Int)= 0.00058640 Iteration 10 RMS(Cart)= 0.00000111 RMS(Int)= 0.00058720 Iteration 11 RMS(Cart)= 0.00000058 RMS(Int)= 0.00058762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02684 0.00439 0.01077 0.00047 0.01467 2.04151 R2 2.04768 -0.00031 0.00351 -0.00305 0.00046 2.04814 R3 2.55606 -0.00612 0.02606 -0.02139 0.00703 2.56309 R4 4.29958 0.01121 0.00000 0.00000 0.00000 4.29959 R5 4.03021 0.00868 0.20467 0.04395 0.25470 4.28491 R6 4.08304 0.00902 0.29932 0.05689 0.35838 4.44142 R7 2.04985 -0.00047 0.00292 -0.00265 0.00027 2.05012 R8 2.02780 0.00431 0.01037 0.00056 0.01440 2.04220 R9 4.17881 0.01248 0.00000 0.00000 0.00000 4.17881 R10 4.01409 0.00935 0.21825 0.04743 0.27200 4.28608 R11 4.11336 0.00927 0.32680 0.05433 0.38203 4.49539 R12 2.74280 -0.00061 0.00822 -0.03018 -0.02431 2.71849 R13 2.05907 0.00003 0.00324 -0.00344 -0.00020 2.05887 R14 2.56176 -0.00535 0.02472 -0.02407 -0.00027 2.56149 R15 2.05969 0.00003 0.00158 -0.00242 -0.00084 2.05885 R16 2.55674 -0.00400 0.01930 -0.01882 -0.00101 2.55573 R17 2.05106 -0.00133 0.00222 -0.00851 -0.00629 2.04477 R18 2.03099 0.00470 0.01442 -0.00054 0.01317 2.04416 R19 2.05253 -0.00147 0.00450 -0.01059 -0.00608 2.04644 R20 2.03425 0.00440 0.01462 -0.00103 0.01279 2.04704 A1 1.98170 0.00002 -0.00757 0.00150 0.00020 1.98190 A2 2.16663 -0.00079 0.00709 -0.00520 -0.00327 2.16337 A3 1.69143 -0.00080 0.14666 0.02825 0.17193 1.86336 A4 2.11623 0.00118 -0.01158 0.00919 -0.00589 2.11034 A5 1.40125 -0.00129 -0.08151 -0.04736 -0.12820 1.27305 A6 1.77687 0.00023 -0.00801 -0.00861 -0.01814 1.75874 A7 1.43182 0.00092 -0.14337 -0.02648 -0.16382 1.26800 A8 2.11499 0.00101 -0.01360 0.01014 -0.00730 2.10769 A9 2.15827 -0.00045 0.00775 -0.00458 -0.00039 2.15788 A10 1.72247 0.00079 -0.02856 -0.00470 -0.03577 1.68670 A11 1.98268 -0.00003 -0.01315 0.00076 -0.00966 1.97303 A12 1.40690 -0.00121 -0.04763 -0.04741 -0.09319 1.31371 A13 1.78261 -0.00163 0.15615 0.02566 0.17979 1.96240 A14 1.35517 0.00161 -0.15136 -0.02462 -0.17061 1.18456 A15 2.03671 -0.00117 0.00069 -0.00114 0.00133 2.03803 A16 2.12333 0.00183 -0.01072 0.00179 -0.01309 2.11023 A17 2.11051 -0.00054 0.00522 0.00226 0.00929 2.11980 A18 2.03571 -0.00119 0.00289 -0.00299 0.00180 2.03751 A19 2.12576 0.00191 -0.01107 0.00185 -0.01403 2.11173 A20 2.11071 -0.00063 0.00291 0.00383 0.00884 2.11955 A21 1.73336 -0.00227 -0.02072 -0.05155 -0.06919 1.66417 A22 1.56932 -0.00065 -0.09405 -0.01332 -0.10618 1.46314 A23 1.66261 -0.00100 0.09604 0.02137 0.11166 1.77427 A24 2.11835 0.00116 0.01422 0.00208 0.01147 2.12982 A25 2.15661 -0.00034 -0.01597 0.00737 -0.00694 2.14967 A26 1.96858 0.00041 0.00717 0.00456 0.01286 1.98144 A27 1.45564 0.00097 -0.09986 -0.02042 -0.11829 1.33734 A28 1.70872 -0.00243 0.00297 -0.05353 -0.04795 1.66077 A29 1.58572 -0.00086 -0.12345 -0.01995 -0.14113 1.44459 A30 1.72615 -0.00144 0.09375 0.02161 0.10983 1.83599 A31 2.11462 0.00114 0.02039 -0.00141 0.01328 2.12790 A32 2.14811 0.00011 -0.02114 0.01226 -0.00884 2.13927 A33 1.96374 0.00050 0.00900 0.00858 0.02030 1.98404 A34 1.39920 0.00148 -0.10337 -0.02145 -0.12321 1.27600 D1 -1.58192 0.00189 0.02761 0.04486 0.07428 -1.50764 D2 1.76430 -0.00046 0.10165 0.01389 0.11872 1.88301 D3 -0.14410 0.00015 0.00165 0.00516 0.00292 -0.14118 D4 2.90365 0.00226 -0.09405 0.03112 -0.06324 2.84041 D5 0.02682 -0.00024 0.00963 0.00079 0.01060 0.03742 D6 -1.90935 0.00141 -0.16876 -0.02632 -0.19327 -2.10261 D7 -0.01828 -0.00011 -0.01511 -0.00109 -0.01640 -0.03467 D8 -2.89511 -0.00262 0.08857 -0.03142 0.05745 -2.83766 D9 1.45191 -0.00097 -0.08982 -0.05853 -0.14642 1.30549 D10 -1.51422 0.00108 0.08852 0.05845 0.14513 -1.36909 D11 1.89213 -0.00142 0.19221 0.02812 0.21897 2.11111 D12 -0.04403 0.00023 0.01381 0.00101 0.01511 -0.02893 D13 0.29194 -0.00033 0.01505 -0.00683 0.01271 0.30466 D14 2.26062 -0.00028 -0.01316 -0.01194 -0.03385 2.22677 D15 -1.92594 0.00073 -0.03751 -0.00860 -0.04912 -1.97506 D16 -1.89869 0.00080 0.00433 -0.00921 0.00125 -1.89744 D17 2.25826 -0.00003 0.01284 -0.00361 0.00319 2.26145 D18 0.28805 -0.00034 0.00809 -0.00767 0.00449 0.29254 D19 -1.80424 0.00037 -0.07248 -0.01518 -0.09251 -1.89675 D20 1.58417 -0.00212 0.02445 -0.04483 -0.02392 1.56024 D21 0.10167 -0.00009 0.01187 -0.00331 0.01137 0.11303 D22 2.01742 -0.00061 0.01379 0.00661 0.02069 2.03811 D23 -2.16493 0.00024 -0.00232 0.01359 0.01634 -2.14859 D24 -0.20488 0.00015 -0.03604 0.00424 -0.03727 -0.24216 D25 1.98937 -0.00087 -0.02652 0.00790 -0.02234 1.96703 D26 -2.17088 -0.00011 -0.02904 -0.00247 -0.02330 -2.19418 D27 -0.19950 0.00012 -0.02979 0.00450 -0.02867 -0.22817 D28 -0.01282 0.00021 -0.00116 0.00719 0.00584 -0.00698 D29 -2.99684 -0.00033 0.03893 -0.01226 0.02723 -2.96961 D30 2.96001 0.00093 -0.03433 0.02659 -0.00870 2.95132 D31 -0.02401 0.00038 0.00575 0.00714 0.01269 -0.01132 D32 -1.39171 -0.00033 -0.03658 -0.04014 -0.07295 -1.46466 D33 -3.06422 0.00198 0.10343 0.01709 0.12159 -2.94263 D34 0.45958 -0.00381 0.07501 -0.04772 0.02546 0.48504 D35 1.57405 0.00037 -0.07161 -0.02025 -0.08907 1.48498 D36 -0.09845 0.00267 0.06840 0.03698 0.10547 0.00701 D37 -2.85784 -0.00312 0.03998 -0.02784 0.00934 -2.84850 D38 1.37997 0.00041 0.02107 0.03276 0.05004 1.43001 D39 3.04918 -0.00154 -0.10089 -0.01507 -0.11714 2.93205 D40 -0.41297 0.00338 -0.07848 0.04086 -0.03635 -0.44931 D41 -1.59736 -0.00012 0.06292 0.01310 0.07320 -1.52416 D42 0.07185 -0.00207 -0.05903 -0.03473 -0.09398 -0.02213 D43 2.89289 0.00285 -0.03663 0.02119 -0.01319 2.87970 D44 -0.14292 0.00016 0.00351 0.00545 0.00771 -0.13521 D45 1.68691 -0.00344 0.04227 -0.04078 -0.00011 1.68680 D46 -1.75081 0.00125 0.06463 0.01042 0.07462 -1.67618 D47 0.09942 -0.00007 0.00896 -0.00354 0.00511 0.10453 D48 -1.74279 0.00394 -0.05533 0.04318 -0.01142 -1.75421 D49 1.75157 -0.00154 -0.08461 -0.01457 -0.09958 1.65200 Item Value Threshold Converged? Maximum Force 0.005922 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.289257 0.001800 NO RMS Displacement 0.076230 0.001200 NO Predicted change in Energy=-5.141145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515015 1.187568 1.790935 2 1 0 -1.784155 1.858272 2.218830 3 1 0 -3.449811 1.672306 1.534279 4 6 0 -2.421214 -0.164702 1.837835 5 1 0 -3.289186 -0.787960 1.650385 6 1 0 -1.621562 -0.692320 2.337895 7 6 0 -0.324242 -0.119180 -0.124675 8 6 0 -0.376019 1.317950 -0.162542 9 1 0 0.658713 -0.571649 0.002193 10 1 0 0.571048 1.845622 -0.054728 11 6 0 -1.558016 1.973653 -0.117717 12 1 0 -1.615971 3.041615 0.046357 13 1 0 -2.490222 1.536501 -0.449395 14 6 0 -1.458983 -0.854506 -0.029855 15 1 0 -1.437165 -1.916422 0.181329 16 1 0 -2.413375 -0.505016 -0.404571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080323 0.000000 3 H 1.083829 1.810415 0.000000 4 C 1.356330 2.154861 2.127147 0.000000 5 H 2.126453 3.096900 2.468235 1.084879 0.000000 6 H 2.152069 2.558541 3.095116 1.080687 1.806318 7 C 3.190084 3.396127 3.966198 2.872423 3.519800 8 C 2.899720 2.818817 3.528876 3.222203 4.025928 9 H 4.045614 4.097023 4.925707 3.608482 4.283600 10 H 3.655584 3.273562 4.326926 4.071466 4.974391 11 C 2.275243 2.350299 2.529583 3.023551 3.708050 12 H 2.699875 2.479561 2.729815 3.760090 4.476404 13 H 2.267476 2.778757 2.207763 2.851364 3.232729 14 C 2.932669 3.538572 3.576966 2.211331 2.485412 15 H 3.658872 4.303502 4.331303 2.604014 2.619453 16 H 2.774061 3.586542 3.094199 2.268097 2.251654 6 7 8 9 10 6 H 0.000000 7 C 2.841792 0.000000 8 C 3.441620 1.438561 0.000000 9 H 3.266454 1.089507 2.160647 0.000000 10 H 4.119871 2.160297 1.089495 2.419529 0.000000 11 C 3.625118 2.429444 1.352432 3.377400 2.133841 12 H 4.381033 3.418837 2.133575 4.269873 2.494729 13 H 3.673037 2.745577 2.144738 3.816284 3.102047 14 C 2.378860 1.355482 2.431046 2.136744 3.378215 15 H 2.486605 2.135957 3.421321 2.496640 4.271021 16 H 2.860624 2.142823 2.744559 3.099617 3.815059 11 12 13 14 15 11 C 0.000000 12 H 1.082045 0.000000 13 H 1.081721 1.809821 0.000000 14 C 2.831257 3.900028 2.637496 0.000000 15 H 3.903424 4.963096 3.664617 1.082931 0.000000 16 H 2.637750 3.663029 2.043455 1.083245 1.813376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483610 0.819843 -0.238300 2 1 0 1.159296 1.406307 -1.085636 3 1 0 1.921676 1.412469 0.556418 4 6 0 1.623114 -0.529126 -0.259562 5 1 0 2.203636 -1.039005 0.502003 6 1 0 1.453561 -1.134708 -1.138428 7 6 0 -1.230580 -0.856381 -0.247530 8 6 0 -1.405313 0.571407 -0.266213 9 1 0 -1.795777 -1.429596 -0.981697 10 1 0 -2.084664 0.972356 -1.017692 11 6 0 -0.606077 1.380464 0.465717 12 1 0 -0.591297 2.453122 0.324267 13 1 0 -0.101258 1.056613 1.365938 14 6 0 -0.251088 -1.428301 0.494652 15 1 0 0.014338 -2.472503 0.385431 16 1 0 0.138488 -0.972494 1.396811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4769264 3.5361166 2.2930751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9098987734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.000695 0.011976 -0.025919 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.107471582548 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007691702 -0.012167730 0.019108249 2 1 0.001565791 -0.001535611 0.000332229 3 1 0.001614869 0.000869246 -0.002505647 4 6 -0.010428677 0.013633839 0.021136555 5 1 0.001697359 -0.000840168 -0.003170816 6 1 0.002374734 0.001450892 -0.001150629 7 6 -0.001979745 -0.004445144 0.003850539 8 6 -0.001669929 0.003392941 0.003030422 9 1 -0.000047879 -0.000701086 0.000353408 10 1 0.000179496 0.000760207 0.000029577 11 6 0.007051084 0.011075964 -0.017537178 12 1 -0.000034112 -0.000008401 -0.001296089 13 1 -0.001166020 -0.000335447 -0.000769488 14 6 0.009528390 -0.011231681 -0.019649727 15 1 0.000179045 0.000073394 -0.001476313 16 1 -0.001172702 0.000008785 -0.000285090 ------------------------------------------------------------------- Cartesian Forces: Max 0.021136555 RMS 0.007223577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009835038 RMS 0.002264301 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.32D-03 DEPred=-5.14D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-01 DXNew= 2.2350D+00 2.8678D+00 Trust test= 1.23D+00 RLast= 9.56D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00983 0.01450 0.02075 0.02307 0.02563 Eigenvalues --- 0.02592 0.03766 0.04091 0.04456 0.04966 Eigenvalues --- 0.05076 0.05357 0.06731 0.07761 0.08581 Eigenvalues --- 0.09273 0.09527 0.10126 0.11074 0.11603 Eigenvalues --- 0.11696 0.12061 0.12385 0.15665 0.15956 Eigenvalues --- 0.18495 0.30387 0.30889 0.33752 0.34286 Eigenvalues --- 0.34332 0.34548 0.35146 0.35788 0.35828 Eigenvalues --- 0.35948 0.36368 0.52745 0.54930 0.72460 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.72835773D-03 EMin= 9.82762355D-03 Quartic linear search produced a step of 0.12412. Iteration 1 RMS(Cart)= 0.02683335 RMS(Int)= 0.00051485 Iteration 2 RMS(Cart)= 0.00047343 RMS(Int)= 0.00037314 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00037314 Iteration 1 RMS(Cart)= 0.00002866 RMS(Int)= 0.00003004 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00003358 Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00003775 Iteration 4 RMS(Cart)= 0.00000415 RMS(Int)= 0.00004039 Iteration 5 RMS(Cart)= 0.00000219 RMS(Int)= 0.00004187 Iteration 6 RMS(Cart)= 0.00000116 RMS(Int)= 0.00004268 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00004311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04151 0.00046 0.00182 0.00303 0.00508 2.04659 R2 2.04814 -0.00041 0.00006 -0.00079 -0.00073 2.04741 R3 2.56309 -0.00485 0.00087 -0.00500 -0.00397 2.55912 R4 4.29959 0.00852 0.00000 0.00000 0.00000 4.29958 R5 4.28491 0.00535 0.03161 0.01746 0.04955 4.33446 R6 4.44142 0.00449 0.04448 0.01152 0.05618 4.49760 R7 2.05012 -0.00033 0.00003 -0.00041 -0.00037 2.04975 R8 2.04220 0.00081 0.00179 0.00505 0.00703 2.04923 R9 4.17881 0.00984 0.00000 0.00000 0.00000 4.17881 R10 4.28608 0.00550 0.03376 0.01549 0.04966 4.33574 R11 4.49539 0.00414 0.04742 0.00141 0.04886 4.54426 R12 2.71849 0.00689 -0.00302 0.02103 0.01786 2.73635 R13 2.05887 0.00029 -0.00002 0.00198 0.00195 2.06082 R14 2.56149 -0.00142 -0.00003 0.00180 0.00173 2.56322 R15 2.05885 0.00053 -0.00010 0.00247 0.00236 2.06121 R16 2.55573 0.00031 -0.00013 0.00373 0.00349 2.55921 R17 2.04477 -0.00020 -0.00078 -0.00056 -0.00134 2.04343 R18 2.04416 0.00142 0.00163 0.00235 0.00393 2.04809 R19 2.04644 -0.00036 -0.00076 -0.00083 -0.00159 2.04485 R20 2.04704 0.00130 0.00159 0.00278 0.00432 2.05136 A1 1.98190 -0.00013 0.00002 -0.00161 -0.00056 1.98134 A2 2.16337 -0.00082 -0.00041 -0.00700 -0.00820 2.15517 A3 1.86336 -0.00205 0.02134 0.00554 0.02665 1.89001 A4 2.11034 0.00138 -0.00073 0.01305 0.01187 2.12221 A5 1.27305 -0.00092 -0.01591 -0.02771 -0.04335 1.22970 A6 1.75874 0.00153 -0.00225 0.00514 0.00286 1.76160 A7 1.26800 0.00220 -0.02033 -0.00535 -0.02520 1.24280 A8 2.10769 0.00132 -0.00091 0.01388 0.01257 2.12026 A9 2.15788 -0.00084 -0.00005 -0.00694 -0.00771 2.15017 A10 1.68670 0.00254 -0.00444 0.01430 0.00970 1.69640 A11 1.97303 0.00017 -0.00120 -0.00044 -0.00090 1.97212 A12 1.31371 -0.00130 -0.01157 -0.03493 -0.04613 1.26758 A13 1.96240 -0.00310 0.02232 0.00010 0.02229 1.98469 A14 1.18456 0.00299 -0.02118 -0.00082 -0.02161 1.16295 A15 2.03803 0.00005 0.00016 -0.00165 -0.00134 2.03670 A16 2.11023 0.00126 -0.00163 0.01215 0.01016 2.12040 A17 2.11980 -0.00128 0.00115 -0.00849 -0.00721 2.11260 A18 2.03751 -0.00012 0.00022 -0.00245 -0.00205 2.03546 A19 2.11173 0.00156 -0.00174 0.01326 0.01106 2.12279 A20 2.11955 -0.00141 0.00110 -0.00849 -0.00721 2.11235 A21 1.66417 -0.00192 -0.00859 -0.04104 -0.04928 1.61489 A22 1.46314 0.00195 -0.01318 0.01716 0.00415 1.46730 A23 1.77427 -0.00175 0.01386 0.00883 0.02211 1.79637 A24 2.12982 0.00053 0.00142 0.00373 0.00448 2.13430 A25 2.14967 -0.00006 -0.00086 0.00032 -0.00038 2.14929 A26 1.98144 -0.00001 0.00160 0.00034 0.00173 1.98318 A27 1.33734 0.00173 -0.01468 -0.00810 -0.02255 1.31479 A28 1.66077 -0.00220 -0.00595 -0.04745 -0.05305 1.60772 A29 1.44459 0.00231 -0.01752 0.01974 0.00240 1.44699 A30 1.83599 -0.00217 0.01363 0.00921 0.02230 1.85829 A31 2.12790 0.00026 0.00165 0.00252 0.00328 2.13118 A32 2.13927 0.00049 -0.00110 0.00155 0.00041 2.13968 A33 1.98404 -0.00012 0.00252 0.00231 0.00471 1.98875 A34 1.27600 0.00235 -0.01529 -0.00708 -0.02216 1.25384 D1 -1.50764 0.00215 0.00922 0.03071 0.04001 -1.46763 D2 1.88301 0.00004 0.01474 0.00905 0.02404 1.90705 D3 -0.14118 0.00031 0.00036 0.00165 0.00159 -0.13959 D4 2.84041 0.00210 -0.00785 0.02242 0.01466 2.85507 D5 0.03742 -0.00034 0.00132 -0.00159 -0.00024 0.03719 D6 -2.10261 0.00204 -0.02399 -0.01017 -0.03391 -2.13652 D7 -0.03467 0.00008 -0.00204 0.00149 -0.00057 -0.03525 D8 -2.83766 -0.00236 0.00713 -0.02251 -0.01547 -2.85313 D9 1.30549 0.00002 -0.01817 -0.03109 -0.04914 1.25635 D10 -1.36909 0.00020 0.01801 0.03022 0.04808 -1.32101 D11 2.11111 -0.00224 0.02718 0.00622 0.03318 2.14429 D12 -0.02893 0.00015 0.00188 -0.00236 -0.00049 -0.02942 D13 0.30466 -0.00051 0.00158 -0.00313 -0.00100 0.30365 D14 2.22677 -0.00039 -0.00420 -0.01182 -0.01737 2.20940 D15 -1.97506 0.00063 -0.00610 -0.00069 -0.00707 -1.98213 D16 -1.89744 0.00072 0.00015 0.00790 0.00909 -1.88836 D17 2.26145 -0.00003 0.00040 0.00057 0.00047 2.26193 D18 0.29254 -0.00042 0.00056 -0.00258 -0.00159 0.29095 D19 -1.89675 -0.00042 -0.01148 -0.01862 -0.03052 -1.92727 D20 1.56024 -0.00291 -0.00297 -0.04362 -0.04680 1.51344 D21 0.11303 -0.00031 0.00141 -0.00347 -0.00172 0.11132 D22 2.03811 -0.00046 0.00257 0.00834 0.01108 2.04919 D23 -2.14859 0.00033 0.00203 0.01994 0.02294 -2.12565 D24 -0.24216 0.00048 -0.00463 0.00737 0.00211 -0.24005 D25 1.96703 -0.00069 -0.00277 -0.00846 -0.01211 1.95493 D26 -2.19418 -0.00016 -0.00289 -0.00093 -0.00305 -2.19723 D27 -0.22817 0.00032 -0.00356 0.00601 0.00208 -0.22609 D28 -0.00698 0.00026 0.00072 0.00558 0.00627 -0.00071 D29 -2.96961 0.00024 0.00338 -0.00779 -0.00443 -2.97405 D30 2.95132 0.00029 -0.00108 0.01661 0.01551 2.96682 D31 -0.01132 0.00027 0.00157 0.00325 0.00480 -0.00652 D32 -1.46466 0.00167 -0.00905 -0.01147 -0.02051 -1.48517 D33 -2.94263 0.00029 0.01509 -0.00552 0.00968 -2.93295 D34 0.48504 -0.00243 0.00316 -0.03385 -0.03072 0.45432 D35 1.48498 0.00185 -0.01106 0.00095 -0.01015 1.47483 D36 0.00701 0.00048 0.01309 0.00689 0.02004 0.02705 D37 -2.84850 -0.00225 0.00116 -0.02144 -0.02036 -2.86886 D38 1.43001 -0.00127 0.00621 0.01160 0.01770 1.44771 D39 2.93205 -0.00014 -0.01454 0.00658 -0.00813 2.92392 D40 -0.44931 0.00228 -0.00451 0.02998 0.02551 -0.42380 D41 -1.52416 -0.00145 0.00909 -0.00316 0.00589 -1.51827 D42 -0.02213 -0.00031 -0.01167 -0.00818 -0.01994 -0.04207 D43 2.87970 0.00211 -0.00164 0.01522 0.01370 2.89339 D44 -0.13521 0.00029 0.00096 0.00148 0.00228 -0.13294 D45 1.68680 -0.00341 -0.00001 -0.04342 -0.04362 1.64317 D46 -1.67618 -0.00111 0.00926 -0.02139 -0.01224 -1.68842 D47 0.10453 -0.00019 0.00063 -0.00265 -0.00199 0.10254 D48 -1.75421 0.00401 -0.00142 0.05035 0.04900 -1.70522 D49 1.65200 0.00144 -0.01236 0.02410 0.01176 1.66375 Item Value Threshold Converged? Maximum Force 0.005843 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.092274 0.001800 NO RMS Displacement 0.027095 0.001200 NO Predicted change in Energy=-9.936014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.487891 1.189431 1.791376 2 1 0 -1.757432 1.854223 2.235661 3 1 0 -3.409963 1.684924 1.511892 4 6 0 -2.392820 -0.160775 1.834253 5 1 0 -3.246082 -0.795755 1.621468 6 1 0 -1.593058 -0.683664 2.346999 7 6 0 -0.346103 -0.125613 -0.101874 8 6 0 -0.398436 1.320909 -0.141625 9 1 0 0.635103 -0.576319 0.051022 10 1 0 0.548082 1.847926 -0.014799 11 6 0 -1.576188 1.989419 -0.133603 12 1 0 -1.633826 3.055961 0.035075 13 1 0 -2.507968 1.552390 -0.473333 14 6 0 -1.475885 -0.874227 -0.047290 15 1 0 -1.453841 -1.933571 0.172312 16 1 0 -2.428863 -0.523526 -0.430979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083009 0.000000 3 H 1.083440 1.812005 0.000000 4 C 1.354228 2.150596 2.131925 0.000000 5 H 2.131826 3.100918 2.488500 1.084681 0.000000 6 H 2.148936 2.545641 3.099800 1.084408 1.808714 7 C 3.146583 3.372783 3.907624 2.817600 3.439313 8 C 2.849491 2.789764 3.454840 3.174436 3.962051 9 H 3.987454 4.050235 4.859004 3.538489 4.192618 10 H 3.593468 3.221802 4.245407 4.012826 4.905313 11 C 2.275242 2.380030 2.482560 3.026992 3.691343 12 H 2.701473 2.510385 2.686149 3.763044 4.466735 13 H 2.293698 2.827200 2.184555 2.876308 3.232149 14 C 2.943388 3.568694 3.566647 2.211332 2.434032 15 H 3.666574 4.323999 4.326014 2.605098 2.570371 16 H 2.806522 3.635310 3.100735 2.294376 2.225869 6 7 8 9 10 6 H 0.000000 7 C 2.804157 0.000000 8 C 3.411552 1.448014 0.000000 9 H 3.201208 1.090541 2.169053 0.000000 10 H 4.070813 2.168411 1.090746 2.426699 0.000000 11 C 3.646786 2.446932 1.354278 3.392183 2.132289 12 H 4.396755 3.435025 2.137245 4.282727 2.494505 13 H 3.713660 2.761763 2.147962 3.832134 3.104358 14 C 2.404717 1.356396 2.447125 2.134171 3.392288 15 H 2.512153 2.137984 3.435707 2.494100 4.282806 16 H 2.905405 2.145818 2.758315 3.102096 3.828732 11 12 13 14 15 11 C 0.000000 12 H 1.081335 0.000000 13 H 1.083802 1.811996 0.000000 14 C 2.866702 3.934223 2.671176 0.000000 15 H 3.936802 4.994663 3.698644 1.082091 0.000000 16 H 2.670277 3.696216 2.077854 1.085531 1.817376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438832 0.862740 -0.239795 2 1 0 1.118981 1.436344 -1.100946 3 1 0 1.822997 1.473697 0.568284 4 6 0 1.615758 -0.479726 -0.260144 5 1 0 2.176840 -0.988963 0.515999 6 1 0 1.482794 -1.082655 -1.151625 7 6 0 -1.171115 -0.894669 -0.265778 8 6 0 -1.391584 0.536365 -0.282481 9 1 0 -1.691224 -1.479377 -1.025305 10 1 0 -2.060649 0.918862 -1.054346 11 6 0 -0.656229 1.377186 0.483249 12 1 0 -0.669464 2.448989 0.340599 13 1 0 -0.157981 1.066332 1.394153 14 6 0 -0.212204 -1.454763 0.513063 15 1 0 0.091465 -2.487031 0.398487 16 1 0 0.145496 -0.988993 1.426017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731385 3.6173008 2.3216845 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9657245802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.000753 0.003721 -0.015326 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.106158675971 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007484521 -0.009730443 0.018935887 2 1 0.000553842 -0.001919023 -0.000303864 3 1 0.001098809 0.000191429 -0.001471839 4 6 -0.010020468 0.010678275 0.021802118 5 1 0.001062751 -0.000024473 -0.001974961 6 1 0.000980831 0.001993847 -0.001958494 7 6 -0.003058586 0.000669341 0.001524435 8 6 -0.002947265 -0.001118792 0.001252165 9 1 -0.000419056 0.000312532 0.000302000 10 1 -0.000290199 -0.000259837 0.000203291 11 6 0.009086617 0.005610985 -0.015671653 12 1 0.000355334 0.000083800 -0.001927259 13 1 0.000039897 0.000202594 -0.000576283 14 6 0.010527746 -0.005900239 -0.017772843 15 1 0.000363748 -0.000186395 -0.002274808 16 1 0.000150519 -0.000603602 -0.000087894 ------------------------------------------------------------------- Cartesian Forces: Max 0.021802118 RMS 0.006575920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010150946 RMS 0.002124835 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.31D-03 DEPred=-9.94D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 3.7588D+00 6.5979D-01 Trust test= 1.32D+00 RLast= 2.20D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01007 0.01435 0.02062 0.02144 0.02552 Eigenvalues --- 0.02575 0.02886 0.03686 0.04068 0.04921 Eigenvalues --- 0.05008 0.05448 0.06650 0.07803 0.08198 Eigenvalues --- 0.09331 0.09596 0.10036 0.10410 0.11625 Eigenvalues --- 0.11726 0.12142 0.12492 0.15710 0.16057 Eigenvalues --- 0.18628 0.30228 0.30744 0.33841 0.34286 Eigenvalues --- 0.34328 0.34594 0.35786 0.35803 0.35945 Eigenvalues --- 0.36007 0.40101 0.53138 0.54741 0.73839 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.29118258D-04 EMin= 1.00685331D-02 Quartic linear search produced a step of 0.59908. Iteration 1 RMS(Cart)= 0.02631169 RMS(Int)= 0.00037266 Iteration 2 RMS(Cart)= 0.00040876 RMS(Int)= 0.00019667 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019667 Iteration 1 RMS(Cart)= 0.00001333 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00001553 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00001746 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001868 Iteration 5 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001937 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04659 -0.00097 0.00304 -0.00200 0.00093 2.04752 R2 2.04741 -0.00047 -0.00044 -0.00134 -0.00178 2.04563 R3 2.55912 -0.00522 -0.00238 -0.00538 -0.00798 2.55114 R4 4.29958 0.00871 0.00000 0.00000 0.00000 4.29959 R5 4.33446 0.00490 0.02969 0.00714 0.03689 4.37135 R6 4.49760 0.00500 0.03366 -0.00191 0.03192 4.52953 R7 2.04975 -0.00043 -0.00022 -0.00125 -0.00148 2.04827 R8 2.04923 -0.00109 0.00421 -0.00149 0.00253 2.05177 R9 4.17881 0.01015 0.00000 0.00000 0.00000 4.17881 R10 4.33574 0.00520 0.02975 0.00379 0.03351 4.36925 R11 4.54426 0.00473 0.02927 -0.01494 0.01457 4.55883 R12 2.73635 -0.00175 0.01070 -0.01538 -0.00445 2.73190 R13 2.06082 -0.00046 0.00117 -0.00135 -0.00018 2.06065 R14 2.56322 -0.00345 0.00103 -0.00658 -0.00542 2.55780 R15 2.06121 -0.00035 0.00142 -0.00126 0.00015 2.06136 R16 2.55921 -0.00296 0.00209 -0.00753 -0.00533 2.55388 R17 2.04343 -0.00024 -0.00080 -0.00043 -0.00124 2.04219 R18 2.04809 0.00043 0.00236 -0.00155 0.00086 2.04895 R19 2.04485 -0.00027 -0.00095 -0.00022 -0.00117 2.04368 R20 2.05136 0.00011 0.00259 -0.00181 0.00085 2.05220 A1 1.98134 0.00002 -0.00033 0.00304 0.00303 1.98437 A2 2.15517 -0.00052 -0.00491 -0.00643 -0.01186 2.14331 A3 1.89001 -0.00187 0.01597 0.00004 0.01600 1.90601 A4 2.12221 0.00096 0.00711 0.00820 0.01506 2.13727 A5 1.22970 0.00005 -0.02597 -0.01084 -0.03642 1.19328 A6 1.76160 0.00029 0.00172 -0.00567 -0.00375 1.75785 A7 1.24280 0.00216 -0.01509 0.00098 -0.01411 1.22869 A8 2.12026 0.00092 0.00753 0.00853 0.01589 2.13616 A9 2.15017 -0.00049 -0.00462 -0.00738 -0.01257 2.13760 A10 1.69640 0.00106 0.00581 0.00148 0.00749 1.70389 A11 1.97212 0.00027 -0.00054 0.00660 0.00618 1.97831 A12 1.26758 -0.00020 -0.02764 -0.01651 -0.04384 1.22374 A13 1.98469 -0.00282 0.01336 -0.00691 0.00646 1.99115 A14 1.16295 0.00293 -0.01295 0.00656 -0.00643 1.15652 A15 2.03670 -0.00057 -0.00080 -0.00274 -0.00357 2.03313 A16 2.12040 0.00109 0.00609 0.00137 0.00740 2.12780 A17 2.11260 -0.00045 -0.00432 0.00274 -0.00162 2.11098 A18 2.03546 -0.00063 -0.00123 -0.00211 -0.00336 2.03210 A19 2.12279 0.00130 0.00663 0.00098 0.00752 2.13031 A20 2.11235 -0.00060 -0.00432 0.00242 -0.00193 2.11041 A21 1.61489 0.00005 -0.02952 -0.01768 -0.04707 1.56782 A22 1.46730 0.00155 0.00249 0.02390 0.02635 1.49364 A23 1.79637 -0.00231 0.01324 0.00483 0.01792 1.81429 A24 2.13430 -0.00001 0.00269 -0.00372 -0.00091 2.13340 A25 2.14929 0.00001 -0.00023 0.00308 0.00281 2.15210 A26 1.98318 0.00014 0.00104 -0.00119 -0.00053 1.98265 A27 1.31479 0.00214 -0.01351 -0.00300 -0.01645 1.29834 A28 1.60772 -0.00015 -0.03178 -0.02206 -0.05362 1.55411 A29 1.44699 0.00200 0.00144 0.02899 0.03028 1.47727 A30 1.85829 -0.00278 0.01336 0.00451 0.01770 1.87599 A31 2.13118 -0.00002 0.00196 -0.00395 -0.00188 2.12930 A32 2.13968 0.00030 0.00024 0.00432 0.00440 2.14408 A33 1.98875 -0.00006 0.00282 -0.00261 -0.00019 1.98856 A34 1.25384 0.00274 -0.01328 -0.00151 -0.01471 1.23913 D1 -1.46763 0.00093 0.02397 0.01654 0.04023 -1.42740 D2 1.90705 -0.00138 0.01440 -0.00728 0.00689 1.91394 D3 -0.13959 0.00030 0.00095 0.00518 0.00608 -0.13351 D4 2.85507 0.00242 0.00878 0.02659 0.03566 2.89073 D5 0.03719 -0.00036 -0.00014 -0.00468 -0.00484 0.03234 D6 -2.13652 0.00278 -0.02031 0.00772 -0.01241 -2.14893 D7 -0.03525 0.00007 -0.00034 0.00179 0.00141 -0.03383 D8 -2.85313 -0.00270 -0.00927 -0.02948 -0.03909 -2.89222 D9 1.25635 0.00043 -0.02944 -0.01708 -0.04666 1.20969 D10 -1.32101 -0.00017 0.02880 0.01765 0.04658 -1.27444 D11 2.14429 -0.00295 0.01988 -0.01361 0.00607 2.15036 D12 -0.02942 0.00019 -0.00029 -0.00121 -0.00150 -0.03092 D13 0.30365 -0.00033 -0.00060 -0.01110 -0.01168 0.29197 D14 2.20940 0.00019 -0.01041 -0.01026 -0.02125 2.18815 D15 -1.98213 0.00112 -0.00423 -0.00007 -0.00401 -1.98614 D16 -1.88836 0.00013 0.00544 -0.00877 -0.00296 -1.89132 D17 2.26193 0.00016 0.00028 -0.00639 -0.00562 2.25631 D18 0.29095 -0.00034 -0.00095 -0.00999 -0.01096 0.27999 D19 -1.92727 0.00127 -0.01828 0.00383 -0.01429 -1.94156 D20 1.51344 -0.00142 -0.02804 -0.02565 -0.05349 1.45995 D21 0.11132 -0.00029 -0.00103 -0.00669 -0.00768 0.10364 D22 2.04919 -0.00112 0.00664 0.00260 0.00908 2.05827 D23 -2.12565 -0.00045 0.01374 0.01177 0.02582 -2.09982 D24 -0.24005 0.00030 0.00126 0.01442 0.01567 -0.22437 D25 1.95493 -0.00020 -0.00725 0.00960 0.00207 1.95699 D26 -2.19723 -0.00027 -0.00183 0.00734 0.00503 -2.19221 D27 -0.22609 0.00023 0.00124 0.01236 0.01368 -0.21241 D28 -0.00071 0.00016 0.00376 0.00079 0.00453 0.00382 D29 -2.97405 -0.00021 -0.00266 -0.00800 -0.01075 -2.98480 D30 2.96682 0.00051 0.00929 0.00976 0.01913 2.98595 D31 -0.00652 0.00015 0.00288 0.00098 0.00386 -0.00266 D32 -1.48517 0.00131 -0.01229 -0.00992 -0.02258 -1.50776 D33 -2.93295 -0.00096 0.00580 -0.03048 -0.02474 -2.95769 D34 0.45432 -0.00211 -0.01840 -0.01862 -0.03698 0.41734 D35 1.47483 0.00168 -0.00608 -0.00111 -0.00747 1.46736 D36 0.02705 -0.00059 0.01201 -0.02167 -0.00963 0.01743 D37 -2.86886 -0.00174 -0.01220 -0.00981 -0.02187 -2.89073 D38 1.44771 -0.00083 0.01060 0.01080 0.02165 1.46937 D39 2.92392 0.00104 -0.00487 0.02799 0.02311 2.94703 D40 -0.42380 0.00195 0.01528 0.01648 0.03178 -0.39203 D41 -1.51827 -0.00122 0.00353 0.00207 0.00578 -1.51249 D42 -0.04207 0.00065 -0.01195 0.01926 0.00724 -0.03483 D43 2.89339 0.00156 0.00821 0.00775 0.01590 2.90930 D44 -0.13294 0.00034 0.00136 0.00466 0.00599 -0.12695 D45 1.64317 -0.00124 -0.02613 -0.01285 -0.03909 1.60409 D46 -1.68842 -0.00041 -0.00733 -0.02379 -0.03118 -1.71960 D47 0.10254 -0.00024 -0.00119 -0.00535 -0.00654 0.09600 D48 -1.70522 0.00184 0.02935 0.01746 0.04682 -1.65839 D49 1.66375 0.00078 0.00704 0.02871 0.03576 1.69951 Item Value Threshold Converged? Maximum Force 0.004117 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.093932 0.001800 NO RMS Displacement 0.026486 0.001200 NO Predicted change in Energy=-5.977689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467915 1.191312 1.797089 2 1 0 -1.729324 1.845768 2.244471 3 1 0 -3.374641 1.700212 1.495963 4 6 0 -2.370883 -0.154677 1.834632 5 1 0 -3.205048 -0.803900 1.594803 6 1 0 -1.559227 -0.666720 2.342449 7 6 0 -0.369602 -0.126486 -0.073290 8 6 0 -0.421781 1.317647 -0.114304 9 1 0 0.609876 -0.573046 0.100729 10 1 0 0.524054 1.841935 0.028599 11 6 0 -1.592255 1.992586 -0.144022 12 1 0 -1.644843 3.062024 0.002289 13 1 0 -2.523273 1.555086 -0.486675 14 6 0 -1.491936 -0.882932 -0.059329 15 1 0 -1.464266 -1.945781 0.138573 16 1 0 -2.444109 -0.531294 -0.445421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083503 0.000000 3 H 1.082501 1.813427 0.000000 4 C 1.350004 2.140408 2.136081 0.000000 5 H 2.136622 3.101704 2.511794 1.083899 0.000000 6 H 2.139022 2.520144 3.100747 1.085750 1.812876 7 C 3.104484 3.333263 3.850927 2.765155 3.358746 8 C 2.802863 2.748163 3.385069 3.124914 3.894686 9 H 3.932352 3.989755 4.794868 3.473669 4.103559 10 H 3.535922 3.160350 4.168100 3.953337 4.833181 11 C 2.275243 2.396923 2.439658 3.021932 3.666735 12 H 2.719985 2.552214 2.660412 3.772504 4.462702 13 H 2.313217 2.859022 2.162577 2.887036 3.219035 14 C 2.949798 3.579057 3.554735 2.211332 2.382677 15 H 3.687728 4.345216 4.334202 2.628046 2.540634 16 H 2.827859 3.660172 3.100723 2.312108 2.194507 6 7 8 9 10 6 H 0.000000 7 C 2.746426 0.000000 8 C 3.356654 1.445657 0.000000 9 H 3.120752 1.090448 2.164550 0.000000 10 H 3.998413 2.164182 1.090827 2.417582 0.000000 11 C 3.640815 2.447519 1.351457 3.389949 2.128675 12 H 4.403091 3.434901 2.133618 4.278690 2.488659 13 H 3.724211 2.763489 2.147395 3.832834 3.103867 14 C 2.412429 1.353529 2.447612 2.130555 3.390700 15 H 2.549919 2.133779 3.435213 2.487549 4.279288 16 H 2.928067 2.146143 2.760078 3.102716 3.829739 11 12 13 14 15 11 C 0.000000 12 H 1.080681 0.000000 13 H 1.084256 1.811515 0.000000 14 C 2.878514 3.948400 2.681458 0.000000 15 H 3.950567 5.012913 3.710594 1.081471 0.000000 16 H 2.680758 3.708262 2.088289 1.085979 1.817118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398521 0.904303 -0.239951 2 1 0 1.069099 1.459337 -1.110237 3 1 0 1.727368 1.532615 0.577907 4 6 0 1.610112 -0.428870 -0.259751 5 1 0 2.148681 -0.943088 0.527879 6 1 0 1.491041 -1.024744 -1.159533 7 6 0 -1.110289 -0.923732 -0.284471 8 6 0 -1.374053 0.497587 -0.298791 9 1 0 -1.589482 -1.515234 -1.065225 10 1 0 -2.034016 0.861022 -1.087629 11 6 0 -0.704841 1.359411 0.498612 12 1 0 -0.768333 2.430656 0.371041 13 1 0 -0.209599 1.060100 1.415540 14 6 0 -0.175053 -1.469782 0.527442 15 1 0 0.142467 -2.498524 0.425210 16 1 0 0.156391 -0.995635 1.446506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3219786 3.6969829 2.3607412 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2644178136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.001171 0.003861 -0.015207 Ang= -1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105472720652 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007636411 -0.005770553 0.018107902 2 1 -0.000141845 -0.001105624 0.000186868 3 1 0.000148549 -0.000316200 -0.000111773 4 6 -0.009452083 0.006266193 0.021731653 5 1 0.000028445 0.000548180 -0.000245130 6 1 -0.000138441 0.001300169 -0.001267868 7 6 -0.000030756 -0.000678944 -0.000616551 8 6 0.000154409 0.000501857 -0.000623956 9 1 -0.000020517 -0.000009187 0.000355500 10 1 0.000004555 0.000025050 0.000373502 11 6 0.007251326 0.005978865 -0.015831828 12 1 0.000076940 0.000444980 -0.001438196 13 1 0.000225095 0.000364100 -0.000599416 14 6 0.009086701 -0.006264419 -0.018052774 15 1 -0.000003321 -0.000519162 -0.001722123 16 1 0.000447356 -0.000765305 -0.000245810 ------------------------------------------------------------------- Cartesian Forces: Max 0.021731653 RMS 0.006159058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011426843 RMS 0.002163511 Search for a local minimum. Step number 7 out of a maximum of 100 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 5 6 7 DE= -6.86D-04 DEPred=-5.98D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 3.7588D+00 6.2033D-01 Trust test= 1.15D+00 RLast= 2.07D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01076 0.01428 0.01898 0.02066 0.02496 Eigenvalues --- 0.02580 0.02606 0.03638 0.04035 0.04938 Eigenvalues --- 0.04951 0.05609 0.06580 0.07811 0.08000 Eigenvalues --- 0.09378 0.09661 0.09946 0.11068 0.11683 Eigenvalues --- 0.11820 0.12201 0.12528 0.15761 0.16087 Eigenvalues --- 0.18773 0.30152 0.30650 0.33898 0.34286 Eigenvalues --- 0.34323 0.34680 0.35780 0.35793 0.35948 Eigenvalues --- 0.36029 0.40187 0.53341 0.54633 0.73802 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.09114469D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21487 -0.21487 Iteration 1 RMS(Cart)= 0.00777639 RMS(Int)= 0.00006680 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00004077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004077 Iteration 1 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04752 -0.00065 0.00020 -0.00190 -0.00171 2.04582 R2 2.04563 -0.00024 -0.00038 -0.00065 -0.00103 2.04460 R3 2.55114 -0.00115 -0.00171 0.00060 -0.00114 2.55000 R4 4.29959 0.00985 0.00000 0.00000 0.00000 4.29959 R5 4.37135 0.00471 0.00793 -0.00191 0.00602 4.37736 R6 4.52953 0.00546 0.00686 -0.00655 0.00032 4.52985 R7 2.04827 -0.00030 -0.00032 -0.00086 -0.00118 2.04710 R8 2.05177 -0.00118 0.00054 -0.00261 -0.00209 2.04968 R9 4.17881 0.01143 0.00000 0.00000 0.00000 4.17881 R10 4.36925 0.00517 0.00720 -0.00430 0.00290 4.37216 R11 4.55883 0.00542 0.00313 -0.01514 -0.01197 4.54686 R12 2.73190 0.00126 -0.00096 0.00359 0.00266 2.73455 R13 2.06065 0.00004 -0.00004 0.00048 0.00044 2.06109 R14 2.55780 0.00015 -0.00116 -0.00014 -0.00129 2.55651 R15 2.06136 0.00006 0.00003 0.00056 0.00060 2.06196 R16 2.55388 0.00063 -0.00115 0.00057 -0.00057 2.55332 R17 2.04219 0.00024 -0.00027 0.00098 0.00071 2.04290 R18 2.04895 0.00063 0.00018 -0.00095 -0.00076 2.04819 R19 2.04368 0.00020 -0.00025 0.00080 0.00055 2.04423 R20 2.05220 0.00026 0.00018 -0.00148 -0.00129 2.05092 A1 1.98437 -0.00007 0.00065 0.00231 0.00298 1.98735 A2 2.14331 0.00024 -0.00255 -0.00127 -0.00390 2.13941 A3 1.90601 -0.00223 0.00344 -0.00260 0.00083 1.90684 A4 2.13727 0.00013 0.00324 -0.00064 0.00253 2.13980 A5 1.19328 0.00077 -0.00783 0.00361 -0.00415 1.18913 A6 1.75785 0.00011 -0.00081 -0.00180 -0.00258 1.75528 A7 1.22869 0.00249 -0.00303 0.00300 -0.00004 1.22865 A8 2.13616 0.00005 0.00342 -0.00136 0.00199 2.13815 A9 2.13760 0.00039 -0.00270 -0.00215 -0.00495 2.13265 A10 1.70389 0.00051 0.00161 0.00083 0.00246 1.70635 A11 1.97831 0.00004 0.00133 0.00490 0.00618 1.98449 A12 1.22374 0.00078 -0.00942 0.00210 -0.00726 1.21648 A13 1.99115 -0.00305 0.00139 -0.00711 -0.00573 1.98542 A14 1.15652 0.00324 -0.00138 0.00667 0.00528 1.16180 A15 2.03313 -0.00013 -0.00077 0.00164 0.00087 2.03400 A16 2.12780 0.00036 0.00159 -0.00171 -0.00014 2.12766 A17 2.11098 -0.00022 -0.00035 -0.00021 -0.00056 2.11042 A18 2.03210 -0.00020 -0.00072 0.00156 0.00084 2.03294 A19 2.13031 0.00054 0.00162 -0.00201 -0.00042 2.12988 A20 2.11041 -0.00032 -0.00041 0.00013 -0.00028 2.11013 A21 1.56782 0.00155 -0.01011 -0.00001 -0.01012 1.55770 A22 1.49364 0.00107 0.00566 0.01308 0.01874 1.51238 A23 1.81429 -0.00297 0.00385 -0.00026 0.00358 1.81787 A24 2.13340 0.00012 -0.00019 -0.00089 -0.00103 2.13237 A25 2.15210 -0.00011 0.00060 0.00103 0.00163 2.15372 A26 1.98265 0.00004 -0.00011 -0.00248 -0.00270 1.97995 A27 1.29834 0.00276 -0.00353 0.00095 -0.00259 1.29575 A28 1.55411 0.00152 -0.01152 -0.00024 -0.01173 1.54237 A29 1.47727 0.00151 0.00651 0.01600 0.02249 1.49976 A30 1.87599 -0.00354 0.00380 -0.00081 0.00298 1.87897 A31 2.12930 0.00027 -0.00040 -0.00099 -0.00133 2.12797 A32 2.14408 -0.00001 0.00095 0.00198 0.00288 2.14697 A33 1.98856 -0.00016 -0.00004 -0.00424 -0.00440 1.98416 A34 1.23913 0.00336 -0.00316 0.00199 -0.00117 1.23795 D1 -1.42740 0.00014 0.00864 -0.00156 0.00704 -1.42036 D2 1.91394 -0.00151 0.00148 -0.00370 -0.00225 1.91169 D3 -0.13351 0.00019 0.00131 0.00209 0.00340 -0.13011 D4 2.89073 0.00179 0.00766 0.00313 0.01083 2.90157 D5 0.03234 -0.00034 -0.00104 -0.00382 -0.00486 0.02748 D6 -2.14893 0.00304 -0.00267 0.00625 0.00360 -2.14533 D7 -0.03383 0.00003 0.00030 0.00049 0.00078 -0.03305 D8 -2.89222 -0.00211 -0.00840 -0.00646 -0.01491 -2.90714 D9 1.20969 0.00127 -0.01003 0.00361 -0.00645 1.20324 D10 -1.27444 -0.00095 0.01001 -0.00270 0.00733 -1.26710 D11 2.15036 -0.00308 0.00130 -0.00965 -0.00836 2.14200 D12 -0.03092 0.00030 -0.00032 0.00042 0.00010 -0.03081 D13 0.29197 -0.00011 -0.00251 -0.00473 -0.00726 0.28471 D14 2.18815 0.00066 -0.00457 -0.00056 -0.00520 2.18295 D15 -1.98614 0.00075 -0.00086 -0.00067 -0.00148 -1.98762 D16 -1.89132 -0.00002 -0.00064 -0.00525 -0.00587 -1.89720 D17 2.25631 0.00006 -0.00121 -0.00368 -0.00472 2.25159 D18 0.27999 -0.00016 -0.00236 -0.00422 -0.00661 0.27337 D19 -1.94156 0.00167 -0.00307 0.00517 0.00210 -1.93946 D20 1.45995 -0.00028 -0.01149 -0.00038 -0.01189 1.44806 D21 0.10364 -0.00015 -0.00165 -0.00213 -0.00378 0.09986 D22 2.05827 -0.00085 0.00195 -0.00132 0.00059 2.05886 D23 -2.09982 -0.00103 0.00555 -0.00319 0.00235 -2.09747 D24 -0.22437 0.00002 0.00337 0.00475 0.00813 -0.21624 D25 1.95699 -0.00011 0.00044 0.00570 0.00616 1.96315 D26 -2.19221 -0.00015 0.00108 0.00346 0.00436 -2.18785 D27 -0.21241 0.00002 0.00294 0.00383 0.00684 -0.20557 D28 0.00382 0.00011 0.00097 -0.00090 0.00006 0.00388 D29 -2.98480 0.00001 -0.00231 0.00139 -0.00093 -2.98572 D30 2.98595 0.00016 0.00411 -0.00289 0.00122 2.98718 D31 -0.00266 0.00007 0.00083 -0.00060 0.00023 -0.00243 D32 -1.50776 0.00176 -0.00485 0.00104 -0.00384 -1.51160 D33 -2.95769 -0.00096 -0.00532 -0.01783 -0.02316 -2.98085 D34 0.41734 -0.00149 -0.00795 0.00033 -0.00762 0.40972 D35 1.46736 0.00183 -0.00161 -0.00088 -0.00250 1.46486 D36 0.01743 -0.00089 -0.00207 -0.01975 -0.02182 -0.00439 D37 -2.89073 -0.00142 -0.00470 -0.00159 -0.00628 -2.89701 D38 1.46937 -0.00120 0.00465 0.00004 0.00470 1.47407 D39 2.94703 0.00105 0.00497 0.01558 0.02054 2.96757 D40 -0.39203 0.00137 0.00683 0.00016 0.00699 -0.38504 D41 -1.51249 -0.00131 0.00124 0.00232 0.00357 -1.50892 D42 -0.03483 0.00093 0.00156 0.01786 0.01941 -0.01542 D43 2.90930 0.00125 0.00342 0.00244 0.00586 2.91516 D44 -0.12695 0.00024 0.00129 0.00183 0.00312 -0.12382 D45 1.60409 0.00004 -0.00840 0.00201 -0.00641 1.59768 D46 -1.71960 0.00034 -0.00670 -0.01208 -0.01877 -1.73837 D47 0.09600 -0.00015 -0.00141 -0.00152 -0.00296 0.09304 D48 -1.65839 0.00045 0.01006 -0.00152 0.00854 -1.64985 D49 1.69951 -0.00009 0.00768 0.01500 0.02264 1.72215 Item Value Threshold Converged? Maximum Force 0.001033 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.038678 0.001800 NO RMS Displacement 0.007777 0.001200 NO Predicted change in Energy=-8.554600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465157 1.192388 1.800614 2 1 0 -1.722084 1.842382 2.244881 3 1 0 -3.369078 1.703869 1.497398 4 6 0 -2.368206 -0.153054 1.836329 5 1 0 -3.199472 -0.803307 1.592082 6 1 0 -1.549892 -0.660385 2.335764 7 6 0 -0.373312 -0.127771 -0.065578 8 6 0 -0.425628 1.317755 -0.106895 9 1 0 0.605092 -0.575086 0.113936 10 1 0 0.519121 1.843206 0.041233 11 6 0 -1.596077 1.991761 -0.144233 12 1 0 -1.647241 3.064032 -0.016559 13 1 0 -2.526316 1.553426 -0.486661 14 6 0 -1.495064 -0.883961 -0.059294 15 1 0 -1.464863 -1.950650 0.118106 16 1 0 -2.446996 -0.532873 -0.444567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082601 0.000000 3 H 1.081955 1.813976 0.000000 4 C 1.349403 2.136857 2.136535 0.000000 5 H 2.136704 3.099757 2.514690 1.083276 0.000000 6 H 2.134681 2.510329 3.098708 1.084646 1.815104 7 C 3.098598 3.322486 3.843490 2.756355 3.345350 8 C 2.795350 2.736216 3.374424 3.116570 3.883251 9 H 3.923681 3.975025 4.785565 3.461972 4.087996 10 H 3.524897 3.143098 4.154266 3.942599 4.820488 11 C 2.275243 2.397094 2.433386 3.019776 3.660338 12 H 2.733890 2.571408 2.665864 3.781882 4.466929 13 H 2.316401 2.862098 2.160873 2.886755 3.213799 14 C 2.951535 3.576829 3.554164 2.211331 2.374564 15 H 3.702716 4.356194 4.345571 2.645689 2.549092 16 H 2.831553 3.660664 3.102334 2.313645 2.187988 6 7 8 9 10 6 H 0.000000 7 C 2.726620 0.000000 8 C 3.338201 1.447063 0.000000 9 H 3.096409 1.090683 2.166563 0.000000 10 H 3.976639 2.166240 1.091142 2.420912 0.000000 11 C 3.631308 2.448216 1.351158 3.391239 2.128504 12 H 4.406152 3.436991 2.133068 4.281729 2.487343 13 H 3.717586 2.763904 2.147708 3.833666 3.104405 14 C 2.406095 1.352845 2.448165 2.129804 3.391826 15 H 2.567103 2.132630 3.437020 2.485339 4.281991 16 H 2.924259 2.146603 2.761299 3.103054 3.831397 11 12 13 14 15 11 C 0.000000 12 H 1.081056 0.000000 13 H 1.083854 1.809889 0.000000 14 C 2.878749 3.951155 2.680854 0.000000 15 H 3.953308 5.019804 3.710926 1.081762 0.000000 16 H 2.681052 3.709518 2.088231 1.085298 1.814188 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395439 0.907401 -0.240902 2 1 0 1.061951 1.456967 -1.111986 3 1 0 1.718088 1.537612 0.577241 4 6 0 1.608024 -0.425016 -0.259872 5 1 0 2.141401 -0.940731 0.529453 6 1 0 1.479995 -1.017861 -1.159096 7 6 0 -1.102326 -0.925683 -0.288704 8 6 0 -1.368873 0.496554 -0.302307 9 1 0 -1.574635 -1.517553 -1.073689 10 1 0 -2.024114 0.861171 -1.094964 11 6 0 -0.707452 1.357391 0.502125 12 1 0 -0.787007 2.429385 0.387313 13 1 0 -0.213310 1.057423 1.418958 14 6 0 -0.173150 -1.471209 0.529358 15 1 0 0.131059 -2.505471 0.440094 16 1 0 0.156600 -0.997571 1.448491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3120917 3.7102201 2.3677326 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3144433869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000330 0.000599 -0.000937 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105358126893 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007753503 -0.005545736 0.017716626 2 1 -0.000085740 -0.000471305 0.000561849 3 1 -0.000152675 -0.000237708 0.000196655 4 6 -0.009404120 0.006181657 0.021223549 5 1 -0.000230876 0.000362997 0.000182077 6 1 -0.000155936 0.000547813 -0.000516028 7 6 0.000469968 0.000414310 -0.000558329 8 6 0.000404658 -0.000254316 -0.000400044 9 1 -0.000074854 0.000176860 0.000149291 10 1 -0.000119497 -0.000185198 0.000182875 11 6 0.007697600 0.006448919 -0.016957768 12 1 -0.000036109 0.000211392 -0.000717224 13 1 0.000066958 0.000170862 -0.000527958 14 6 0.009351807 -0.007065458 -0.019431938 15 1 -0.000157957 -0.000310822 -0.000829719 16 1 0.000180276 -0.000444268 -0.000273912 ------------------------------------------------------------------- Cartesian Forces: Max 0.021223549 RMS 0.006274816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011652597 RMS 0.002197176 Search for a local minimum. Step number 8 out of a maximum of 100 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 5 6 7 8 DE= -1.15D-04 DEPred=-8.55D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 3.7588D+00 2.2841D-01 Trust test= 1.34D+00 RLast= 7.61D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01057 0.01428 0.01675 0.02063 0.02371 Eigenvalues --- 0.02577 0.02669 0.03645 0.04027 0.04588 Eigenvalues --- 0.04948 0.05318 0.06559 0.07551 0.07917 Eigenvalues --- 0.09354 0.09552 0.09876 0.11172 0.11682 Eigenvalues --- 0.11853 0.12197 0.12522 0.15765 0.16156 Eigenvalues --- 0.18797 0.30080 0.30650 0.33908 0.34276 Eigenvalues --- 0.34307 0.34695 0.35777 0.35788 0.35943 Eigenvalues --- 0.36050 0.40695 0.53461 0.54628 0.75141 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.01550172D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71676 -0.82567 0.10891 Iteration 1 RMS(Cart)= 0.00490641 RMS(Int)= 0.00003620 Iteration 2 RMS(Cart)= 0.00002803 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002404 Iteration 1 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04582 -0.00016 -0.00132 -0.00015 -0.00145 2.04437 R2 2.04460 -0.00004 -0.00055 0.00010 -0.00045 2.04415 R3 2.55000 -0.00043 0.00006 0.00166 0.00175 2.55175 R4 4.29959 0.01008 0.00000 0.00000 0.00001 4.29959 R5 4.37736 0.00464 0.00030 0.00873 0.00903 4.38639 R6 4.52985 0.00563 -0.00325 0.01143 0.00816 4.53801 R7 2.04710 -0.00008 -0.00068 0.00002 -0.00066 2.04643 R8 2.04968 -0.00063 -0.00177 -0.00048 -0.00222 2.04746 R9 4.17881 0.01165 0.00000 0.00000 0.00001 4.17882 R10 4.37216 0.00517 -0.00157 0.00714 0.00558 4.37773 R11 4.54686 0.00577 -0.01017 0.00594 -0.00425 4.54261 R12 2.73455 0.00056 0.00239 -0.00380 -0.00144 2.73311 R13 2.06109 -0.00012 0.00034 -0.00078 -0.00045 2.06065 R14 2.55651 0.00084 -0.00034 0.00037 0.00002 2.55653 R15 2.06196 -0.00017 0.00041 -0.00101 -0.00060 2.06136 R16 2.55332 0.00087 0.00018 -0.00040 -0.00024 2.55308 R17 2.04290 0.00013 0.00064 0.00001 0.00065 2.04355 R18 2.04819 0.00090 -0.00064 0.00009 -0.00055 2.04763 R19 2.04423 0.00017 0.00052 0.00025 0.00078 2.04501 R20 2.05092 0.00065 -0.00101 0.00012 -0.00090 2.05001 A1 1.98735 -0.00017 0.00181 0.00106 0.00285 1.99020 A2 2.13941 0.00038 -0.00150 -0.00038 -0.00184 2.13757 A3 1.90684 -0.00229 -0.00115 0.00563 0.00447 1.91131 A4 2.13980 0.00007 0.00018 -0.00132 -0.00112 2.13868 A5 1.18913 0.00094 0.00099 -0.00007 0.00088 1.19001 A6 1.75528 0.00004 -0.00144 -0.00231 -0.00376 1.75151 A7 1.22865 0.00250 0.00151 -0.00502 -0.00351 1.22515 A8 2.13815 0.00003 -0.00030 -0.00176 -0.00206 2.13609 A9 2.13265 0.00057 -0.00218 -0.00043 -0.00258 2.13007 A10 1.70635 0.00033 0.00095 -0.00104 -0.00013 1.70622 A11 1.98449 -0.00018 0.00376 0.00163 0.00539 1.98988 A12 1.21648 0.00103 -0.00043 0.00051 0.00007 1.21654 A13 1.98542 -0.00302 -0.00481 0.00265 -0.00217 1.98325 A14 1.16180 0.00320 0.00448 -0.00257 0.00192 1.16372 A15 2.03400 -0.00032 0.00102 -0.00059 0.00042 2.03443 A16 2.12766 0.00042 -0.00091 -0.00120 -0.00209 2.12556 A17 2.11042 -0.00008 -0.00023 0.00165 0.00143 2.11185 A18 2.03294 -0.00040 0.00097 -0.00034 0.00063 2.03357 A19 2.12988 0.00068 -0.00112 -0.00122 -0.00234 2.12754 A20 2.11013 -0.00025 0.00001 0.00148 0.00150 2.11163 A21 1.55770 0.00182 -0.00212 -0.00176 -0.00390 1.55380 A22 1.51238 0.00067 0.01056 0.00149 0.01207 1.52445 A23 1.81787 -0.00307 0.00061 0.00372 0.00434 1.82220 A24 2.13237 0.00022 -0.00064 0.00013 -0.00058 2.13178 A25 2.15372 -0.00025 0.00086 0.00035 0.00120 2.15492 A26 1.97995 0.00013 -0.00188 -0.00112 -0.00304 1.97690 A27 1.29575 0.00288 -0.00006 -0.00387 -0.00394 1.29181 A28 1.54237 0.00185 -0.00257 -0.00004 -0.00262 1.53975 A29 1.49976 0.00101 0.01282 0.00099 0.01385 1.51361 A30 1.87897 -0.00364 0.00021 0.00291 0.00313 1.88210 A31 2.12797 0.00046 -0.00075 0.00083 -0.00002 2.12795 A32 2.14697 -0.00028 0.00159 0.00042 0.00199 2.14896 A33 1.98416 0.00000 -0.00313 -0.00211 -0.00530 1.97885 A34 1.23795 0.00344 0.00076 -0.00312 -0.00237 1.23559 D1 -1.42036 -0.00006 0.00066 -0.00138 -0.00069 -1.42105 D2 1.91169 -0.00159 -0.00236 0.00238 0.00004 1.91174 D3 -0.13011 0.00013 0.00177 0.00081 0.00259 -0.12752 D4 2.90157 0.00165 0.00388 -0.00419 -0.00035 2.90122 D5 0.02748 -0.00030 -0.00296 -0.00176 -0.00471 0.02276 D6 -2.14533 0.00308 0.00393 -0.00411 -0.00019 -2.14552 D7 -0.03305 0.00001 0.00041 -0.00037 0.00003 -0.03301 D8 -2.90714 -0.00194 -0.00643 0.00206 -0.00433 -2.91147 D9 1.20324 0.00144 0.00046 -0.00029 0.00019 1.20343 D10 -1.26710 -0.00113 0.00018 0.00110 0.00126 -1.26584 D11 2.14200 -0.00308 -0.00666 0.00353 -0.00310 2.13889 D12 -0.03081 0.00030 0.00024 0.00118 0.00142 -0.02939 D13 0.28471 -0.00003 -0.00393 -0.00129 -0.00523 0.27947 D14 2.18295 0.00070 -0.00141 -0.00186 -0.00324 2.17971 D15 -1.98762 0.00073 -0.00062 -0.00245 -0.00313 -1.99075 D16 -1.89720 0.00011 -0.00389 -0.00190 -0.00580 -1.90299 D17 2.25159 0.00007 -0.00277 -0.00209 -0.00488 2.24671 D18 0.27337 -0.00009 -0.00355 -0.00148 -0.00503 0.26834 D19 -1.93946 0.00181 0.00306 -0.00026 0.00276 -1.93670 D20 1.44806 -0.00001 -0.00270 0.00243 -0.00033 1.44773 D21 0.09986 -0.00007 -0.00187 0.00035 -0.00152 0.09833 D22 2.05886 -0.00086 -0.00057 -0.00082 -0.00135 2.05751 D23 -2.09747 -0.00101 -0.00113 -0.00237 -0.00351 -2.10098 D24 -0.21624 -0.00011 0.00412 -0.00103 0.00309 -0.21315 D25 1.96315 -0.00036 0.00419 -0.00004 0.00415 1.96730 D26 -2.18785 -0.00017 0.00258 0.00073 0.00333 -2.18452 D27 -0.20557 -0.00008 0.00341 -0.00100 0.00241 -0.20316 D28 0.00388 0.00010 -0.00045 -0.00029 -0.00073 0.00315 D29 -2.98572 -0.00003 0.00051 0.00020 0.00072 -2.98500 D30 2.98718 0.00017 -0.00121 -0.00109 -0.00230 2.98488 D31 -0.00243 0.00004 -0.00025 -0.00060 -0.00085 -0.00328 D32 -1.51160 0.00172 -0.00029 -0.00177 -0.00203 -1.51363 D33 -2.98085 -0.00060 -0.01391 -0.00284 -0.01674 -2.99759 D34 0.40972 -0.00149 -0.00143 0.00182 0.00039 0.41011 D35 1.46486 0.00177 -0.00098 -0.00282 -0.00377 1.46108 D36 -0.00439 -0.00055 -0.01459 -0.00389 -0.01849 -0.02288 D37 -2.89701 -0.00143 -0.00212 0.00077 -0.00136 -2.89837 D38 1.47407 -0.00116 0.00101 0.00218 0.00317 1.47724 D39 2.96757 0.00076 0.01220 0.00282 0.01502 2.98259 D40 -0.38504 0.00135 0.00155 -0.00118 0.00036 -0.38467 D41 -1.50892 -0.00129 0.00193 0.00286 0.00477 -1.50414 D42 -0.01542 0.00064 0.01312 0.00350 0.01663 0.00120 D43 2.91516 0.00123 0.00247 -0.00050 0.00197 2.91713 D44 -0.12382 0.00017 0.00159 0.00100 0.00259 -0.12123 D45 1.59768 0.00020 -0.00034 0.00154 0.00120 1.59888 D46 -1.73837 0.00075 -0.01006 -0.00203 -0.01207 -1.75044 D47 0.09304 -0.00009 -0.00141 0.00027 -0.00115 0.09189 D48 -1.64985 0.00029 0.00102 -0.00195 -0.00093 -1.65078 D49 1.72215 -0.00060 0.01233 0.00201 0.01430 1.73645 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.027385 0.001800 NO RMS Displacement 0.004914 0.001200 NO Predicted change in Energy=-3.246355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.462849 1.193468 1.803937 2 1 0 -1.718517 1.840131 2.249087 3 1 0 -3.366572 1.705122 1.501266 4 6 0 -2.367479 -0.153043 1.838573 5 1 0 -3.200610 -0.800081 1.593696 6 1 0 -1.547357 -0.658700 2.334175 7 6 0 -0.373057 -0.127221 -0.062772 8 6 0 -0.425913 1.317518 -0.104176 9 1 0 0.604529 -0.574388 0.120099 10 1 0 0.517329 1.843888 0.047895 11 6 0 -1.598035 1.988167 -0.144728 12 1 0 -1.650569 3.062254 -0.030692 13 1 0 -2.526528 1.548355 -0.489069 14 6 0 -1.496073 -0.881571 -0.058767 15 1 0 -1.466419 -1.951080 0.103614 16 1 0 -2.447054 -0.531084 -0.445583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081832 0.000000 3 H 1.081718 1.814813 0.000000 4 C 1.350329 2.135981 2.136525 0.000000 5 H 2.136055 3.097879 2.512395 1.082926 0.000000 6 H 2.133027 2.506130 3.096923 1.083471 1.817015 7 C 3.097750 3.320456 3.842502 2.755630 3.345397 8 C 2.793813 2.735288 3.372707 3.115526 3.881487 9 H 3.920387 3.969765 4.782617 3.458831 4.086747 10 H 3.519686 3.137558 4.149244 3.939083 4.816964 11 C 2.275246 2.401413 2.432516 3.018329 3.655775 12 H 2.741901 2.587585 2.670837 3.787644 4.467538 13 H 2.321180 2.869758 2.166029 2.887554 3.210521 14 C 2.951289 3.575378 3.552949 2.211334 2.375441 15 H 3.711085 4.363472 4.351072 2.656111 2.559797 16 H 2.834550 3.662605 3.104247 2.316596 2.190631 6 7 8 9 10 6 H 0.000000 7 C 2.721544 0.000000 8 C 3.332961 1.446298 0.000000 9 H 3.088665 1.090447 2.165968 0.000000 10 H 3.968998 2.165712 1.090824 2.420925 0.000000 11 C 3.626766 2.445844 1.351031 3.389411 2.129010 12 H 4.410073 3.435959 2.132906 4.281748 2.488046 13 H 3.714912 2.761652 2.148025 3.831532 3.104953 14 C 2.403845 1.352857 2.446077 2.130465 3.390175 15 H 2.579186 2.132976 3.436504 2.486840 4.282539 16 H 2.924517 2.147350 2.760236 3.103874 3.830350 11 12 13 14 15 11 C 0.000000 12 H 1.081401 0.000000 13 H 1.083561 1.808122 0.000000 14 C 2.872834 3.946949 2.674235 0.000000 15 H 3.949261 5.018512 3.704207 1.082173 0.000000 16 H 2.675439 3.703864 2.081412 1.084819 1.810981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399999 0.901190 -0.242117 2 1 0 1.070726 1.449294 -1.114769 3 1 0 1.725066 1.529699 0.576066 4 6 0 1.606369 -0.433166 -0.259287 5 1 0 2.136421 -0.948402 0.532108 6 1 0 1.472191 -1.024104 -1.157451 7 6 0 -1.105838 -0.919353 -0.291659 8 6 0 -1.364662 0.503538 -0.304688 9 1 0 -1.577330 -1.507998 -1.079230 10 1 0 -2.013459 0.873230 -1.099852 11 6 0 -0.700287 1.357463 0.504448 12 1 0 -0.783079 2.430664 0.400459 13 1 0 -0.211064 1.052800 1.422024 14 6 0 -0.181489 -1.468025 0.529780 15 1 0 0.108046 -2.507830 0.451854 16 1 0 0.147930 -0.997229 1.449925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3155882 3.7092153 2.3714021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3342744097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000195 0.000447 0.002517 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105314034472 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007822514 -0.006586383 0.017434358 2 1 0.000073991 -0.000091456 0.000545125 3 1 -0.000164135 -0.000072687 0.000262400 4 6 -0.009547458 0.007477474 0.020575224 5 1 -0.000165024 0.000079866 0.000247053 6 1 0.000008389 0.000006697 -0.000143245 7 6 0.000359956 0.000043453 -0.000181127 8 6 0.000354985 -0.000017373 -0.000042339 9 1 -0.000021826 0.000015763 0.000001334 10 1 -0.000033424 -0.000029955 0.000027988 11 6 0.007696553 0.007309594 -0.017690547 12 1 -0.000084506 0.000034272 -0.000118344 13 1 -0.000071701 -0.000046325 -0.000344090 14 6 0.009579610 -0.007988953 -0.020328357 15 1 -0.000135418 -0.000053273 -0.000105397 16 1 -0.000027476 -0.000080713 -0.000140036 ------------------------------------------------------------------- Cartesian Forces: Max 0.020575224 RMS 0.006413564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011652565 RMS 0.002189908 Search for a local minimum. Step number 9 out of a maximum of 100 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 5 6 7 8 9 DE= -4.41D-05 DEPred=-3.25D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-02 DXNew= 3.7588D+00 1.5289D-01 Trust test= 1.36D+00 RLast= 5.10D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01059 0.01406 0.01697 0.02064 0.02317 Eigenvalues --- 0.02582 0.02657 0.03510 0.03738 0.04063 Eigenvalues --- 0.04954 0.05180 0.06564 0.07360 0.07903 Eigenvalues --- 0.09230 0.09730 0.09861 0.10587 0.11676 Eigenvalues --- 0.11709 0.12194 0.12616 0.15759 0.16110 Eigenvalues --- 0.18806 0.30091 0.30647 0.33912 0.34271 Eigenvalues --- 0.34304 0.35074 0.35787 0.35819 0.35937 Eigenvalues --- 0.36001 0.40185 0.53449 0.54490 0.75470 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.83259420D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36919 -0.42747 0.01886 0.03942 Iteration 1 RMS(Cart)= 0.00180458 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00001172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001172 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04437 0.00021 -0.00047 0.00026 -0.00021 2.04416 R2 2.04415 0.00003 -0.00003 0.00002 -0.00001 2.04414 R3 2.55175 -0.00085 0.00103 -0.00010 0.00093 2.55268 R4 4.29959 0.01009 0.00000 0.00000 0.00000 4.29959 R5 4.38639 0.00451 0.00153 0.00331 0.00483 4.39123 R6 4.53801 0.00546 0.00174 0.00444 0.00617 4.54418 R7 2.04643 0.00002 -0.00012 0.00004 -0.00007 2.04636 R8 2.04746 -0.00007 -0.00080 0.00025 -0.00054 2.04692 R9 4.17882 0.01165 0.00000 0.00000 0.00000 4.17882 R10 4.37773 0.00503 0.00057 0.00152 0.00208 4.37981 R11 4.54261 0.00573 -0.00145 -0.00010 -0.00156 4.54105 R12 2.73311 0.00135 -0.00051 0.00058 0.00006 2.73317 R13 2.06065 -0.00003 -0.00018 -0.00006 -0.00025 2.06040 R14 2.55653 0.00089 0.00030 0.00016 0.00046 2.55699 R15 2.06136 -0.00004 -0.00026 -0.00004 -0.00030 2.06106 R16 2.55308 0.00115 0.00015 0.00042 0.00057 2.55365 R17 2.04355 0.00003 0.00025 -0.00007 0.00018 2.04373 R18 2.04763 0.00109 -0.00019 0.00036 0.00017 2.04780 R19 2.04501 0.00003 0.00030 -0.00010 0.00020 2.04521 R20 2.05001 0.00095 -0.00029 0.00046 0.00017 2.05018 A1 1.99020 -0.00028 0.00076 0.00051 0.00126 1.99145 A2 2.13757 0.00039 0.00001 -0.00095 -0.00092 2.13665 A3 1.91131 -0.00239 0.00097 0.00233 0.00330 1.91461 A4 2.13868 0.00015 -0.00116 0.00001 -0.00114 2.13754 A5 1.19001 0.00090 0.00200 0.00109 0.00307 1.19309 A6 1.75151 0.00023 -0.00109 -0.00081 -0.00191 1.74960 A7 1.22515 0.00255 -0.00074 -0.00197 -0.00270 1.22244 A8 2.13609 0.00015 -0.00150 -0.00009 -0.00158 2.13451 A9 2.13007 0.00062 -0.00017 -0.00061 -0.00076 2.12932 A10 1.70622 0.00047 -0.00049 0.00107 0.00058 1.70680 A11 1.98988 -0.00038 0.00139 0.00030 0.00171 1.99159 A12 1.21654 0.00101 0.00218 0.00067 0.00284 1.21939 A13 1.98325 -0.00307 -0.00072 -0.00015 -0.00087 1.98238 A14 1.16372 0.00320 0.00066 0.00004 0.00070 1.16442 A15 2.03443 -0.00025 0.00025 0.00019 0.00043 2.03485 A16 2.12556 0.00047 -0.00106 0.00005 -0.00100 2.12457 A17 2.11185 -0.00021 0.00062 -0.00025 0.00037 2.11222 A18 2.03357 -0.00037 0.00032 0.00000 0.00031 2.03388 A19 2.12754 0.00076 -0.00114 0.00029 -0.00084 2.12670 A20 2.11163 -0.00038 0.00064 -0.00025 0.00039 2.11201 A21 1.55380 0.00173 0.00100 -0.00187 -0.00087 1.55293 A22 1.52445 0.00047 0.00233 0.00053 0.00286 1.52732 A23 1.82220 -0.00307 0.00069 0.00153 0.00222 1.82443 A24 2.13178 0.00030 -0.00012 0.00050 0.00035 2.13213 A25 2.15492 -0.00036 0.00024 -0.00005 0.00018 2.15510 A26 1.97690 0.00023 -0.00095 -0.00044 -0.00137 1.97553 A27 1.29181 0.00292 -0.00066 -0.00150 -0.00216 1.28966 A28 1.53975 0.00178 0.00183 -0.00065 0.00117 1.54092 A29 1.51361 0.00073 0.00261 0.00014 0.00276 1.51636 A30 1.88210 -0.00364 0.00028 0.00073 0.00102 1.88312 A31 2.12795 0.00047 0.00014 0.00071 0.00080 2.12875 A32 2.14896 -0.00039 0.00039 -0.00018 0.00021 2.14917 A33 1.97885 0.00019 -0.00169 -0.00053 -0.00222 1.97664 A34 1.23559 0.00348 -0.00023 -0.00069 -0.00092 1.23467 D1 -1.42105 0.00003 -0.00225 -0.00147 -0.00372 -1.42477 D2 1.91174 -0.00143 -0.00012 0.00098 0.00087 1.91260 D3 -0.12752 0.00010 0.00052 0.00072 0.00124 -0.12629 D4 2.90122 0.00156 -0.00217 -0.00252 -0.00469 2.89653 D5 0.02276 -0.00024 -0.00127 -0.00068 -0.00194 0.02082 D6 -2.14552 0.00304 0.00021 -0.00104 -0.00084 -2.14636 D7 -0.03301 0.00002 -0.00009 0.00010 0.00002 -0.03299 D8 -2.91147 -0.00179 0.00081 0.00194 0.00276 -2.90870 D9 1.20343 0.00150 0.00229 0.00158 0.00387 1.20730 D10 -1.26584 -0.00119 -0.00180 -0.00069 -0.00249 -1.26833 D11 2.13889 -0.00299 -0.00090 0.00114 0.00025 2.13914 D12 -0.02939 0.00029 0.00058 0.00078 0.00135 -0.02804 D13 0.27947 -0.00002 -0.00105 -0.00146 -0.00250 0.27697 D14 2.17971 0.00061 -0.00006 -0.00134 -0.00137 2.17834 D15 -1.99075 0.00066 -0.00091 -0.00107 -0.00200 -1.99275 D16 -1.90299 0.00027 -0.00168 -0.00112 -0.00280 -1.90580 D17 2.24671 0.00010 -0.00130 -0.00172 -0.00307 2.24364 D18 0.26834 -0.00007 -0.00104 -0.00150 -0.00254 0.26580 D19 -1.93670 0.00162 0.00146 -0.00075 0.00070 -1.93600 D20 1.44773 -0.00011 0.00268 0.00098 0.00366 1.45139 D21 0.09833 -0.00003 -0.00004 0.00015 0.00012 0.09845 D22 2.05751 -0.00073 -0.00089 -0.00043 -0.00130 2.05620 D23 -2.10098 -0.00080 -0.00245 -0.00094 -0.00339 -2.10437 D24 -0.21315 -0.00013 0.00005 -0.00034 -0.00030 -0.21345 D25 1.96730 -0.00053 0.00109 -0.00071 0.00037 1.96767 D26 -2.18452 -0.00026 0.00078 0.00005 0.00088 -2.18364 D27 -0.20316 -0.00010 -0.00005 -0.00041 -0.00047 -0.20363 D28 0.00315 0.00011 -0.00045 -0.00013 -0.00058 0.00257 D29 -2.98500 0.00004 0.00074 -0.00035 0.00040 -2.98461 D30 2.98488 0.00011 -0.00167 -0.00025 -0.00192 2.98295 D31 -0.00328 0.00004 -0.00048 -0.00047 -0.00095 -0.00423 D32 -1.51363 0.00179 0.00037 0.00004 0.00041 -1.51322 D33 -2.99759 -0.00015 -0.00386 0.00034 -0.00352 -3.00111 D34 0.41011 -0.00148 0.00205 0.00044 0.00249 0.41260 D35 1.46108 0.00179 -0.00095 -0.00004 -0.00099 1.46009 D36 -0.02288 -0.00015 -0.00518 0.00026 -0.00492 -0.02780 D37 -2.89837 -0.00148 0.00073 0.00036 0.00109 -2.89728 D38 1.47724 -0.00126 0.00004 0.00065 0.00069 1.47793 D39 2.98259 0.00036 0.00344 0.00007 0.00351 2.98609 D40 -0.38467 0.00134 -0.00153 0.00009 -0.00144 -0.38611 D41 -1.50414 -0.00134 0.00133 0.00040 0.00173 -1.50242 D42 0.00120 0.00029 0.00472 -0.00018 0.00454 0.00575 D43 2.91713 0.00127 -0.00024 -0.00016 -0.00040 2.91673 D44 -0.12123 0.00013 0.00054 0.00077 0.00131 -0.11992 D45 1.59888 -0.00001 0.00236 -0.00050 0.00186 1.60073 D46 -1.75044 0.00091 -0.00213 -0.00038 -0.00251 -1.75295 D47 0.09189 -0.00005 0.00001 0.00019 0.00020 0.09209 D48 -1.65078 0.00047 -0.00269 0.00057 -0.00212 -1.65290 D49 1.73645 -0.00081 0.00255 0.00049 0.00304 1.73948 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006996 0.001800 NO RMS Displacement 0.001804 0.001200 NO Predicted change in Energy=-5.850646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461984 1.194078 1.804761 2 1 0 -1.717308 1.838781 2.251904 3 1 0 -3.366575 1.705804 1.504835 4 6 0 -2.368015 -0.153047 1.838562 5 1 0 -3.203558 -0.797630 1.595613 6 1 0 -1.548213 -0.659025 2.333735 7 6 0 -0.371725 -0.127089 -0.062938 8 6 0 -0.425264 1.317658 -0.104260 9 1 0 0.605625 -0.574159 0.120657 10 1 0 0.517195 1.844718 0.049142 11 6 0 -1.598519 1.986908 -0.145263 12 1 0 -1.652589 3.061346 -0.034394 13 1 0 -2.526190 1.546407 -0.491214 14 6 0 -1.495345 -0.880969 -0.058430 15 1 0 -1.466745 -1.951113 0.100638 16 1 0 -2.445963 -0.530933 -0.446792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081722 0.000000 3 H 1.081713 1.815455 0.000000 4 C 1.350821 2.135802 2.136310 0.000000 5 H 2.135550 3.096825 2.510377 1.082887 0.000000 6 H 2.132788 2.504860 3.096115 1.083183 1.817747 7 C 3.098866 3.321707 3.845326 2.757091 3.349582 8 C 2.794256 2.737235 3.375078 3.116378 3.883675 9 H 3.920854 3.969951 4.784616 3.459923 4.090881 10 H 3.518670 3.137706 4.149940 3.939228 4.818462 11 C 2.275247 2.404676 2.434720 3.017796 3.655195 12 H 2.743046 2.593455 2.672913 3.788419 4.467004 13 H 2.323738 2.874799 2.171604 2.888082 3.210636 14 C 2.951558 3.575466 3.554813 2.211335 2.379243 15 H 3.713053 4.365092 4.353638 2.658140 2.565539 16 H 2.836444 3.664621 3.107952 2.317696 2.194652 6 7 8 9 10 6 H 0.000000 7 C 2.722338 0.000000 8 C 3.333483 1.446330 0.000000 9 H 3.089326 1.090317 2.166170 0.000000 10 H 3.969131 2.165817 1.090666 2.421549 0.000000 11 C 3.626145 2.445565 1.351335 3.389400 2.129380 12 H 4.411359 3.436211 2.133461 4.282577 2.489001 13 H 3.714930 2.761472 2.148476 3.831377 3.105344 14 C 2.403020 1.353099 2.445636 2.130793 3.389876 15 H 2.581250 2.133750 3.436791 2.488196 4.283340 16 H 2.924670 2.147766 2.760044 3.104199 3.830140 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.083649 1.807457 0.000000 14 C 2.871046 3.945523 2.672471 0.000000 15 H 3.947891 5.017720 3.702075 1.082279 0.000000 16 H 2.673688 3.701889 2.079363 1.084908 1.809823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404010 0.895567 -0.242945 2 1 0 1.078778 1.443260 -1.117232 3 1 0 1.734204 1.523138 0.573896 4 6 0 1.605029 -0.440124 -0.258411 5 1 0 2.135266 -0.954662 0.533260 6 1 0 1.468380 -1.030811 -1.156020 7 6 0 -1.110717 -0.914591 -0.292380 8 6 0 -1.362756 0.509552 -0.305102 9 1 0 -1.584018 -1.501000 -1.080354 10 1 0 -2.008455 0.882974 -1.100828 11 6 0 -0.694034 1.359368 0.505286 12 1 0 -0.773285 2.433241 0.404547 13 1 0 -0.207862 1.051649 1.423568 14 6 0 -0.188228 -1.466670 0.529265 15 1 0 0.095301 -2.508477 0.454573 16 1 0 0.141868 -0.997918 1.450314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3167992 3.7061849 2.3711617 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3208102879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000041 0.000066 0.002187 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105305481748 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007839896 -0.007013370 0.017468715 2 1 0.000122081 0.000015289 0.000354240 3 1 -0.000050730 0.000022866 0.000157549 4 6 -0.009632443 0.007974778 0.020453717 5 1 -0.000023603 -0.000045589 0.000111459 6 1 0.000069199 -0.000139819 -0.000146452 7 6 0.000044059 0.000074099 0.000021802 8 6 -0.000005867 -0.000045526 0.000090674 9 1 -0.000000868 -0.000008337 -0.000038538 10 1 -0.000005820 0.000007310 -0.000018134 11 6 0.007827462 0.007309847 -0.017813129 12 1 -0.000035681 -0.000040842 0.000050142 13 1 -0.000027681 -0.000112153 -0.000211760 14 6 0.009615078 -0.008074802 -0.020564860 15 1 -0.000050330 0.000045729 0.000095419 16 1 -0.000004960 0.000030517 -0.000010843 ------------------------------------------------------------------- Cartesian Forces: Max 0.020564860 RMS 0.006460533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011536105 RMS 0.002167172 Search for a local minimum. Step number 10 out of a maximum of 100 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 5 6 7 8 9 10 DE= -8.55D-06 DEPred=-5.85D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 3.7588D+00 6.0868D-02 Trust test= 1.46D+00 RLast= 2.03D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01039 0.01307 0.01670 0.02041 0.02360 Eigenvalues --- 0.02491 0.02622 0.02837 0.03701 0.04041 Eigenvalues --- 0.04959 0.05045 0.06531 0.07261 0.07897 Eigenvalues --- 0.09046 0.09850 0.10046 0.10942 0.11642 Eigenvalues --- 0.11909 0.12232 0.12616 0.15757 0.16144 Eigenvalues --- 0.18767 0.30291 0.30683 0.33909 0.34289 Eigenvalues --- 0.34341 0.35194 0.35787 0.35836 0.35956 Eigenvalues --- 0.36064 0.40846 0.53478 0.54498 0.73813 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.62550922D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93387 -1.07375 0.06437 0.11528 -0.03977 Iteration 1 RMS(Cart)= 0.00173403 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04416 0.00023 0.00017 0.00021 0.00039 2.04454 R2 2.04414 0.00001 0.00006 -0.00007 -0.00001 2.04413 R3 2.55268 -0.00112 0.00039 0.00023 0.00062 2.55330 R4 4.29959 0.01000 0.00000 0.00000 0.00000 4.29959 R5 4.39123 0.00443 0.00426 0.00077 0.00503 4.39626 R6 4.54418 0.00534 0.00586 0.00093 0.00679 4.55097 R7 2.04636 0.00002 0.00005 -0.00003 0.00002 2.04638 R8 2.04692 0.00002 0.00006 0.00018 0.00023 2.04715 R9 4.17882 0.01154 0.00000 0.00000 0.00000 4.17882 R10 4.37981 0.00494 0.00227 -0.00101 0.00126 4.38107 R11 4.54105 0.00568 0.00062 -0.00284 -0.00221 4.53884 R12 2.73317 0.00126 -0.00012 0.00001 -0.00011 2.73306 R13 2.06040 0.00000 -0.00021 0.00009 -0.00012 2.06029 R14 2.55699 0.00060 0.00031 -0.00006 0.00025 2.55724 R15 2.06106 0.00000 -0.00023 0.00011 -0.00013 2.06093 R16 2.55365 0.00080 0.00040 -0.00026 0.00015 2.55380 R17 2.04373 -0.00003 -0.00003 -0.00009 -0.00011 2.04362 R18 2.04780 0.00103 0.00032 -0.00005 0.00027 2.04807 R19 2.04521 -0.00003 -0.00001 -0.00010 -0.00011 2.04510 R20 2.05018 0.00091 0.00041 0.00001 0.00042 2.05060 A1 1.99145 -0.00034 0.00067 -0.00019 0.00048 1.99193 A2 2.13665 0.00039 -0.00078 -0.00035 -0.00114 2.13550 A3 1.91461 -0.00242 0.00303 0.00066 0.00369 1.91830 A4 2.13754 0.00023 -0.00050 0.00050 -0.00001 2.13753 A5 1.19309 0.00084 0.00161 0.00118 0.00281 1.19590 A6 1.74960 0.00026 -0.00121 -0.00124 -0.00244 1.74716 A7 1.22244 0.00256 -0.00259 -0.00042 -0.00302 1.21943 A8 2.13451 0.00026 -0.00071 0.00060 -0.00012 2.13439 A9 2.12932 0.00060 -0.00047 -0.00013 -0.00062 2.12869 A10 1.70680 0.00049 0.00067 0.00058 0.00126 1.70806 A11 1.99159 -0.00045 0.00062 -0.00034 0.00027 1.99185 A12 1.21939 0.00094 0.00145 0.00060 0.00205 1.22144 A13 1.98238 -0.00306 0.00018 -0.00149 -0.00131 1.98107 A14 1.16442 0.00316 -0.00027 0.00124 0.00096 1.16538 A15 2.03485 -0.00027 0.00013 0.00017 0.00030 2.03516 A16 2.12457 0.00053 -0.00033 -0.00013 -0.00047 2.12409 A17 2.11222 -0.00025 0.00012 0.00004 0.00017 2.11239 A18 2.03388 -0.00037 0.00001 0.00024 0.00025 2.03413 A19 2.12670 0.00081 -0.00013 -0.00020 -0.00033 2.12637 A20 2.11201 -0.00042 0.00010 -0.00002 0.00008 2.11209 A21 1.55293 0.00167 -0.00138 -0.00085 -0.00223 1.55070 A22 1.52732 0.00040 0.00062 0.00018 0.00079 1.52811 A23 1.82443 -0.00305 0.00191 0.00063 0.00254 1.82697 A24 2.13213 0.00028 0.00045 0.00018 0.00066 2.13279 A25 2.15510 -0.00039 -0.00001 -0.00033 -0.00034 2.15476 A26 1.97553 0.00030 -0.00067 0.00019 -0.00048 1.97505 A27 1.28966 0.00292 -0.00192 -0.00033 -0.00225 1.28740 A28 1.54092 0.00171 0.00021 0.00036 0.00057 1.54149 A29 1.51636 0.00064 0.00014 -0.00028 -0.00015 1.51622 A30 1.88312 -0.00360 0.00100 -0.00024 0.00076 1.88388 A31 2.12875 0.00043 0.00078 0.00017 0.00099 2.12974 A32 2.14917 -0.00041 -0.00012 -0.00024 -0.00036 2.14881 A33 1.97664 0.00029 -0.00101 0.00011 -0.00089 1.97575 A34 1.23467 0.00346 -0.00102 0.00045 -0.00058 1.23408 D1 -1.42477 0.00012 -0.00231 -0.00046 -0.00279 -1.42756 D2 1.91260 -0.00142 0.00125 -0.00032 0.00091 1.91351 D3 -0.12629 0.00010 0.00078 0.00106 0.00183 -0.12446 D4 2.89653 0.00164 -0.00373 0.00020 -0.00352 2.89301 D5 0.02082 -0.00022 -0.00098 -0.00032 -0.00131 0.01951 D6 -2.14636 0.00304 -0.00153 0.00123 -0.00029 -2.14665 D7 -0.03299 0.00003 0.00001 0.00044 0.00045 -0.03254 D8 -2.90870 -0.00184 0.00276 -0.00008 0.00266 -2.90604 D9 1.20730 0.00143 0.00221 0.00147 0.00368 1.21098 D10 -1.26833 -0.00112 -0.00121 -0.00019 -0.00138 -1.26972 D11 2.13914 -0.00298 0.00154 -0.00071 0.00082 2.13997 D12 -0.02804 0.00028 0.00100 0.00084 0.00184 -0.02620 D13 0.27697 -0.00002 -0.00152 -0.00231 -0.00384 0.27313 D14 2.17834 0.00053 -0.00128 -0.00243 -0.00372 2.17462 D15 -1.99275 0.00066 -0.00148 -0.00149 -0.00295 -1.99570 D16 -1.90580 0.00032 -0.00148 -0.00172 -0.00320 -1.90900 D17 2.24364 0.00016 -0.00205 -0.00194 -0.00396 2.23968 D18 0.26580 -0.00006 -0.00160 -0.00223 -0.00384 0.26197 D19 -1.93600 0.00159 -0.00046 0.00073 0.00028 -1.93572 D20 1.45139 -0.00021 0.00224 0.00012 0.00237 1.45376 D21 0.09845 -0.00003 0.00030 0.00008 0.00039 0.09884 D22 2.05620 -0.00074 -0.00071 -0.00071 -0.00144 2.05476 D23 -2.10437 -0.00069 -0.00182 -0.00031 -0.00213 -2.10650 D24 -0.21345 -0.00014 -0.00070 -0.00013 -0.00083 -0.21428 D25 1.96767 -0.00058 -0.00062 -0.00042 -0.00103 1.96664 D26 -2.18364 -0.00033 0.00023 -0.00026 -0.00007 -2.18371 D27 -0.20363 -0.00011 -0.00075 -0.00025 -0.00099 -0.20463 D28 0.00257 0.00011 -0.00027 -0.00045 -0.00072 0.00185 D29 -2.98461 0.00003 -0.00009 -0.00058 -0.00067 -2.98528 D30 2.98295 0.00012 -0.00081 0.00012 -0.00069 2.98226 D31 -0.00423 0.00005 -0.00063 -0.00001 -0.00064 -0.00487 D32 -1.51322 0.00175 0.00006 -0.00021 -0.00016 -1.51338 D33 -3.00111 -0.00005 -0.00018 -0.00009 -0.00027 -3.00138 D34 0.41260 -0.00153 0.00138 -0.00031 0.00107 0.41367 D35 1.46009 0.00177 -0.00051 0.00040 -0.00012 1.45997 D36 -0.02780 -0.00003 -0.00074 0.00052 -0.00022 -0.02803 D37 -2.89728 -0.00150 0.00081 0.00030 0.00111 -2.89616 D38 1.47793 -0.00125 0.00071 0.00024 0.00096 1.47889 D39 2.98609 0.00027 0.00054 -0.00009 0.00045 2.98654 D40 -0.38611 0.00137 -0.00066 0.00012 -0.00054 -0.38665 D41 -1.50242 -0.00133 0.00091 0.00009 0.00099 -1.50142 D42 0.00575 0.00018 0.00074 -0.00025 0.00049 0.00623 D43 2.91673 0.00128 -0.00046 -0.00004 -0.00050 2.91623 D44 -0.11992 0.00013 0.00086 0.00100 0.00186 -0.11806 D45 1.60073 -0.00008 0.00049 0.00026 0.00075 1.60149 D46 -1.75295 0.00094 -0.00048 0.00047 -0.00002 -1.75297 D47 0.09209 -0.00004 0.00031 0.00018 0.00048 0.09258 D48 -1.65290 0.00055 -0.00063 0.00000 -0.00063 -1.65353 D49 1.73948 -0.00085 0.00055 -0.00022 0.00034 1.73983 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006376 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-2.077716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460696 1.194802 1.805272 2 1 0 -1.714844 1.837024 2.254516 3 1 0 -3.365276 1.708199 1.508209 4 6 0 -2.368755 -0.152823 1.837703 5 1 0 -3.205939 -0.795776 1.596046 6 1 0 -1.549347 -0.660014 2.332557 7 6 0 -0.370927 -0.126848 -0.062585 8 6 0 -0.425378 1.317804 -0.104082 9 1 0 0.606452 -0.573546 0.121398 10 1 0 0.516376 1.845704 0.050272 11 6 0 -1.599322 1.985922 -0.146368 12 1 0 -1.655237 3.060271 -0.036137 13 1 0 -2.526044 1.544240 -0.493806 14 6 0 -1.494530 -0.880995 -0.058476 15 1 0 -1.466864 -1.951138 0.100367 16 1 0 -2.444842 -0.531092 -0.448327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081926 0.000000 3 H 1.081707 1.815901 0.000000 4 C 1.351147 2.135609 2.136591 0.000000 5 H 2.135782 3.096545 2.510577 1.082897 0.000000 6 H 2.132822 2.503734 3.096059 1.083306 1.818014 7 C 3.098836 3.321426 3.847197 2.757369 3.351987 8 C 2.793435 2.737755 3.375632 3.116085 3.884479 9 H 3.920444 3.968559 4.785836 3.460428 4.093690 10 H 3.516625 3.136417 4.148700 3.938655 4.818970 11 C 2.275244 2.408270 2.435847 3.017084 3.654460 12 H 2.742175 2.597494 2.671580 3.787394 4.465176 13 H 2.326400 2.880459 2.176983 2.888026 3.210205 14 C 2.952282 3.575766 3.557825 2.211334 2.381938 15 H 3.713669 4.364863 4.356229 2.658135 2.568326 16 H 2.838604 3.666911 3.112822 2.318364 2.197451 6 7 8 9 10 6 H 0.000000 7 C 2.722066 0.000000 8 C 3.333509 1.446273 0.000000 9 H 3.089364 1.090256 2.166269 0.000000 10 H 3.969214 2.165873 1.090599 2.421972 0.000000 11 C 3.626093 2.445358 1.351412 3.389398 2.129438 12 H 4.411626 3.436259 2.133860 4.283069 2.489687 13 H 3.714970 2.760981 2.148477 3.830930 3.105354 14 C 2.401849 1.353233 2.445380 2.130964 3.389758 15 H 2.580014 2.134400 3.436927 2.489345 4.283895 16 H 2.924354 2.147868 2.759557 3.104317 3.829697 11 12 13 14 15 11 C 0.000000 12 H 1.081435 0.000000 13 H 1.083794 1.807239 0.000000 14 C 2.870178 3.944604 2.671198 0.000000 15 H 3.947007 5.016805 3.700348 1.082221 0.000000 16 H 2.672349 3.700171 2.077419 1.085131 1.809430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406286 0.891804 -0.243996 2 1 0 1.083973 1.438002 -1.120550 3 1 0 1.739925 1.520279 0.570738 4 6 0 1.603779 -0.444769 -0.256953 5 1 0 2.134046 -0.958911 0.534969 6 1 0 1.465765 -1.036225 -1.153995 7 6 0 -1.113631 -0.911073 -0.293356 8 6 0 -1.360784 0.513875 -0.305413 9 1 0 -1.588389 -1.495670 -1.081716 10 1 0 -2.004186 0.890261 -1.101511 11 6 0 -0.689832 1.360568 0.506528 12 1 0 -0.764924 2.434836 0.407481 13 1 0 -0.206261 1.049957 1.425381 14 6 0 -0.193230 -1.466235 0.528772 15 1 0 0.087624 -2.508770 0.454984 16 1 0 0.136899 -0.998766 1.450724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3167407 3.7056374 2.3715919 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3158430341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000067 0.000099 0.001512 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105301152489 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007789138 -0.007266594 0.017576938 2 1 0.000077753 0.000024826 0.000145813 3 1 0.000031907 0.000032898 0.000064760 4 6 -0.009623430 0.008206832 0.020485147 5 1 0.000059656 -0.000038615 0.000000558 6 1 0.000017840 -0.000142386 -0.000198054 7 6 -0.000070935 0.000002926 0.000033996 8 6 -0.000053958 -0.000033550 0.000085061 9 1 0.000005127 -0.000013119 -0.000022354 10 1 0.000014772 0.000014023 -0.000017083 11 6 0.007705271 0.007244717 -0.017736934 12 1 0.000013285 -0.000032317 0.000076027 13 1 0.000006671 -0.000110290 -0.000119905 14 6 0.009517526 -0.007983911 -0.020582675 15 1 0.000028572 0.000055778 0.000130848 16 1 0.000059081 0.000038782 0.000077859 ------------------------------------------------------------------- Cartesian Forces: Max 0.020582675 RMS 0.006465677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011483649 RMS 0.002156557 Search for a local minimum. Step number 11 out of a maximum of 100 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 5 6 7 8 9 10 11 DE= -4.33D-06 DEPred=-2.08D-06 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 3.7588D+00 5.2450D-02 Trust test= 2.08D+00 RLast= 1.75D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00785 0.01164 0.01653 0.02001 0.02163 Eigenvalues --- 0.02466 0.02663 0.02832 0.03702 0.04035 Eigenvalues --- 0.04698 0.05012 0.06336 0.07220 0.07896 Eigenvalues --- 0.08809 0.09753 0.09879 0.11056 0.11545 Eigenvalues --- 0.11751 0.12180 0.12747 0.15756 0.16134 Eigenvalues --- 0.18678 0.30194 0.30614 0.33912 0.34268 Eigenvalues --- 0.34307 0.34671 0.35788 0.35827 0.35943 Eigenvalues --- 0.36128 0.40880 0.53524 0.55016 0.77390 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.58010191D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33949 -1.69531 0.30224 0.09842 -0.04485 Iteration 1 RMS(Cart)= 0.00238939 RMS(Int)= 0.00000537 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04454 0.00015 0.00059 -0.00004 0.00055 2.04510 R2 2.04413 -0.00003 -0.00003 -0.00016 -0.00019 2.04393 R3 2.55330 -0.00136 0.00035 -0.00029 0.00006 2.55335 R4 4.29959 0.00995 -0.00001 0.00000 -0.00001 4.29958 R5 4.39626 0.00437 0.00480 0.00041 0.00522 4.40148 R6 4.55097 0.00523 0.00648 0.00025 0.00674 4.55771 R7 2.04638 -0.00002 0.00003 -0.00018 -0.00015 2.04623 R8 2.04715 -0.00003 0.00053 -0.00010 0.00043 2.04758 R9 4.17882 0.01148 0.00000 0.00000 0.00000 4.17882 R10 4.38107 0.00489 0.00078 -0.00134 -0.00056 4.38051 R11 4.53884 0.00566 -0.00272 -0.00298 -0.00571 4.53313 R12 2.73306 0.00123 0.00003 -0.00007 -0.00004 2.73302 R13 2.06029 0.00001 -0.00002 -0.00001 -0.00004 2.06025 R14 2.55724 0.00047 0.00012 -0.00002 0.00010 2.55734 R15 2.06093 0.00002 0.00000 0.00002 0.00001 2.06095 R16 2.55380 0.00074 -0.00002 0.00020 0.00018 2.55398 R17 2.04362 -0.00003 -0.00022 0.00003 -0.00019 2.04343 R18 2.04807 0.00096 0.00030 -0.00003 0.00028 2.04835 R19 2.04510 -0.00004 -0.00024 -0.00001 -0.00024 2.04486 R20 2.05060 0.00082 0.00050 -0.00017 0.00032 2.05092 A1 1.99193 -0.00036 0.00017 -0.00020 -0.00003 1.99190 A2 2.13550 0.00041 -0.00128 0.00012 -0.00115 2.13435 A3 1.91830 -0.00245 0.00357 0.00031 0.00387 1.92217 A4 2.13753 0.00024 0.00056 0.00011 0.00067 2.13819 A5 1.19590 0.00079 0.00243 0.00077 0.00320 1.19910 A6 1.74716 0.00028 -0.00251 -0.00107 -0.00358 1.74357 A7 1.21943 0.00258 -0.00289 -0.00010 -0.00300 1.21643 A8 2.13439 0.00027 0.00060 -0.00001 0.00059 2.13498 A9 2.12869 0.00061 -0.00065 0.00028 -0.00037 2.12832 A10 1.70806 0.00048 0.00160 0.00072 0.00231 1.71037 A11 1.99185 -0.00046 -0.00026 -0.00014 -0.00041 1.99145 A12 1.22144 0.00089 0.00141 0.00027 0.00168 1.22312 A13 1.98107 -0.00305 -0.00158 -0.00159 -0.00317 1.97790 A14 1.16538 0.00315 0.00117 0.00131 0.00248 1.16786 A15 2.03516 -0.00027 0.00027 0.00003 0.00030 2.03546 A16 2.12409 0.00053 -0.00017 -0.00018 -0.00036 2.12373 A17 2.11239 -0.00025 0.00000 0.00012 0.00011 2.11250 A18 2.03413 -0.00036 0.00022 -0.00003 0.00019 2.03432 A19 2.12637 0.00078 -0.00004 -0.00021 -0.00025 2.12613 A20 2.11209 -0.00040 -0.00013 0.00021 0.00009 2.11218 A21 1.55070 0.00167 -0.00292 -0.00040 -0.00332 1.54739 A22 1.52811 0.00039 0.00024 0.00012 0.00036 1.52847 A23 1.82697 -0.00306 0.00254 0.00037 0.00290 1.82987 A24 2.13279 0.00026 0.00074 -0.00008 0.00066 2.13345 A25 2.15476 -0.00040 -0.00051 -0.00028 -0.00078 2.15398 A26 1.97505 0.00033 -0.00012 0.00035 0.00022 1.97527 A27 1.28740 0.00293 -0.00216 -0.00017 -0.00234 1.28507 A28 1.54149 0.00170 -0.00004 0.00101 0.00098 1.54247 A29 1.51622 0.00062 -0.00091 -0.00061 -0.00152 1.51469 A30 1.88388 -0.00359 0.00062 -0.00050 0.00011 1.88400 A31 2.12974 0.00036 0.00099 -0.00025 0.00075 2.13049 A32 2.14881 -0.00039 -0.00054 -0.00017 -0.00071 2.14810 A33 1.97575 0.00034 -0.00032 0.00040 0.00008 1.97583 A34 1.23408 0.00346 -0.00038 0.00060 0.00022 1.23431 D1 -1.42756 0.00020 -0.00206 -0.00013 -0.00219 -1.42975 D2 1.91351 -0.00141 0.00081 -0.00033 0.00047 1.91398 D3 -0.12446 0.00010 0.00203 0.00079 0.00282 -0.12163 D4 2.89301 0.00170 -0.00254 0.00065 -0.00189 2.89112 D5 0.01951 -0.00020 -0.00102 0.00008 -0.00095 0.01857 D6 -2.14665 0.00304 0.00009 0.00141 0.00149 -2.14516 D7 -0.03254 0.00003 0.00063 0.00046 0.00109 -0.03145 D8 -2.90604 -0.00187 0.00214 -0.00011 0.00203 -2.90401 D9 1.21098 0.00137 0.00325 0.00122 0.00447 1.21545 D10 -1.26972 -0.00107 -0.00071 0.00021 -0.00049 -1.27021 D11 2.13997 -0.00297 0.00081 -0.00035 0.00045 2.14042 D12 -0.02620 0.00027 0.00192 0.00098 0.00289 -0.02331 D13 0.27313 0.00000 -0.00430 -0.00175 -0.00607 0.26706 D14 2.17462 0.00051 -0.00455 -0.00187 -0.00642 2.16820 D15 -1.99570 0.00065 -0.00314 -0.00140 -0.00454 -2.00024 D16 -1.90900 0.00033 -0.00325 -0.00132 -0.00456 -1.91357 D17 2.23968 0.00020 -0.00417 -0.00126 -0.00542 2.23426 D18 0.26197 -0.00005 -0.00426 -0.00168 -0.00594 0.25603 D19 -1.93572 0.00158 0.00008 0.00063 0.00071 -1.93501 D20 1.45376 -0.00027 0.00135 0.00009 0.00144 1.45520 D21 0.09884 -0.00004 0.00039 0.00041 0.00080 0.09964 D22 2.05476 -0.00072 -0.00137 -0.00090 -0.00227 2.05249 D23 -2.10650 -0.00066 -0.00136 -0.00117 -0.00253 -2.10903 D24 -0.21428 -0.00014 -0.00080 -0.00086 -0.00166 -0.21595 D25 1.96664 -0.00056 -0.00145 -0.00083 -0.00228 1.96436 D26 -2.18371 -0.00038 -0.00039 -0.00111 -0.00151 -2.18521 D27 -0.20463 -0.00011 -0.00098 -0.00093 -0.00191 -0.20654 D28 0.00185 0.00011 -0.00071 0.00005 -0.00067 0.00118 D29 -2.98528 0.00004 -0.00112 0.00018 -0.00094 -2.98623 D30 2.98226 0.00012 -0.00006 -0.00021 -0.00027 2.98199 D31 -0.00487 0.00005 -0.00047 -0.00008 -0.00055 -0.00542 D32 -1.51338 0.00174 -0.00043 0.00010 -0.00032 -1.51370 D33 -3.00138 -0.00003 0.00075 0.00017 0.00092 -3.00045 D34 0.41367 -0.00153 0.00018 0.00015 0.00034 0.41401 D35 1.45997 0.00176 0.00028 -0.00018 0.00010 1.46007 D36 -0.02803 -0.00002 0.00146 -0.00012 0.00135 -0.02668 D37 -2.89616 -0.00152 0.00089 -0.00013 0.00076 -2.89540 D38 1.47889 -0.00125 0.00108 0.00003 0.00109 1.47998 D39 2.98654 0.00026 -0.00053 -0.00008 -0.00062 2.98593 D40 -0.38665 0.00138 0.00008 -0.00010 -0.00002 -0.38666 D41 -1.50142 -0.00133 0.00062 0.00018 0.00080 -1.50063 D42 0.00623 0.00018 -0.00099 0.00008 -0.00091 0.00532 D43 2.91623 0.00130 -0.00037 0.00006 -0.00031 2.91591 D44 -0.11806 0.00012 0.00203 0.00075 0.00279 -0.11527 D45 1.60149 -0.00009 0.00000 0.00041 0.00040 1.60189 D46 -1.75297 0.00094 0.00067 0.00035 0.00102 -1.75195 D47 0.09258 -0.00004 0.00051 0.00047 0.00098 0.09356 D48 -1.65353 0.00055 0.00034 -0.00038 -0.00004 -1.65356 D49 1.73983 -0.00085 -0.00037 -0.00031 -0.00068 1.73914 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008106 0.001800 NO RMS Displacement 0.002391 0.001200 NO Predicted change in Energy=-1.901289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.459040 1.195658 1.806030 2 1 0 -1.710850 1.834509 2.256891 3 1 0 -3.362804 1.712297 1.512498 4 6 0 -2.370310 -0.152265 1.836186 5 1 0 -3.209066 -0.793275 1.595174 6 1 0 -1.551359 -0.661981 2.329701 7 6 0 -0.370120 -0.126526 -0.061918 8 6 0 -0.425898 1.318043 -0.103849 9 1 0 0.607470 -0.572555 0.122446 10 1 0 0.515117 1.847064 0.051233 11 6 0 -1.600673 1.984788 -0.147736 12 1 0 -1.658769 3.058908 -0.037376 13 1 0 -2.526159 1.541120 -0.496390 14 6 0 -1.493333 -0.881350 -0.058371 15 1 0 -1.466042 -1.951216 0.101522 16 1 0 -2.443336 -0.531486 -0.449484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082218 0.000000 3 H 1.081604 1.816042 0.000000 4 C 1.351176 2.135217 2.136916 0.000000 5 H 2.136084 3.096413 2.511646 1.082818 0.000000 6 H 2.132824 2.502639 3.096183 1.083535 1.817900 7 C 3.098546 3.319652 3.849183 2.757575 3.354121 8 C 2.792183 2.736957 3.375416 3.115490 3.884633 9 H 3.919759 3.965402 4.787052 3.461317 4.096778 10 H 3.514150 3.133690 4.146291 3.938154 4.819200 11 C 2.275241 2.411836 2.436336 3.015838 3.652711 12 H 2.740490 2.601063 2.668184 3.785255 4.461834 13 H 2.329160 2.886410 2.182867 2.886651 3.207866 14 C 2.953395 3.575421 3.562240 2.211334 2.384472 15 H 3.714056 4.363171 4.360033 2.657628 2.570984 16 H 2.840883 3.668642 3.119192 2.318066 2.198978 6 7 8 9 10 6 H 0.000000 7 C 2.720640 0.000000 8 C 3.333065 1.446253 0.000000 9 H 3.088772 1.090236 2.166430 0.000000 10 H 3.969515 2.165988 1.090606 2.422427 0.000000 11 C 3.625674 2.445255 1.351508 3.389528 2.129583 12 H 4.411305 3.436307 2.134245 4.283562 2.490421 13 H 3.713580 2.760129 2.148244 3.830171 3.105294 14 C 2.398828 1.353284 2.445162 2.131061 3.389708 15 H 2.575692 2.134772 3.436878 2.490099 4.284209 16 H 2.921733 2.147656 2.758674 3.104224 3.828924 11 12 13 14 15 11 C 0.000000 12 H 1.081336 0.000000 13 H 1.083940 1.807413 0.000000 14 C 2.869539 3.943785 2.669634 0.000000 15 H 3.946186 5.015753 3.698345 1.082093 0.000000 16 H 2.670724 3.698149 2.074790 1.085302 1.809516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409173 0.886771 -0.245812 2 1 0 1.089162 1.430602 -1.125036 3 1 0 1.746585 1.517339 0.565609 4 6 0 1.602057 -0.450537 -0.254747 5 1 0 2.131435 -0.964491 0.537784 6 1 0 1.461567 -1.044045 -1.150324 7 6 0 -1.117277 -0.906458 -0.294455 8 6 0 -1.358116 0.519560 -0.305425 9 1 0 -1.594312 -1.488581 -1.083242 10 1 0 -1.999141 0.899709 -1.101662 11 6 0 -0.684136 1.362306 0.508273 12 1 0 -0.753294 2.436995 0.410559 13 1 0 -0.203222 1.047607 1.427300 14 6 0 -0.199685 -1.465975 0.527946 15 1 0 0.077963 -2.509208 0.453772 16 1 0 0.131164 -0.999927 1.450561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3166118 3.7059953 2.3722567 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3170912488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000079 0.000055 0.001970 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105297459379 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007683362 -0.007230883 0.017691741 2 1 0.000011321 0.000014717 -0.000028059 3 1 0.000042891 0.000028675 -0.000030092 4 6 -0.009530665 0.008119178 0.020580875 5 1 0.000057560 -0.000012652 -0.000095856 6 1 -0.000063069 -0.000096860 -0.000195576 7 6 -0.000074180 -0.000031782 -0.000008759 8 6 -0.000067782 0.000026660 0.000030742 9 1 0.000000825 -0.000000298 0.000004033 10 1 0.000000240 0.000002350 -0.000006945 11 6 0.007646523 0.007103068 -0.017600805 12 1 0.000049307 -0.000011274 0.000042322 13 1 0.000021128 -0.000062078 -0.000047915 14 6 0.009433903 -0.007863399 -0.020553323 15 1 0.000068887 0.000020833 0.000101656 16 1 0.000086475 -0.000006258 0.000115961 ------------------------------------------------------------------- Cartesian Forces: Max 0.020580875 RMS 0.006449735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011456909 RMS 0.002151187 Search for a local minimum. Step number 12 out of a maximum of 100 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 5 6 7 8 9 10 11 12 DE= -3.69D-06 DEPred=-1.90D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 3.7588D+00 6.6843D-02 Trust test= 1.94D+00 RLast= 2.23D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00540 0.01124 0.01689 0.02051 0.02138 Eigenvalues --- 0.02434 0.02651 0.02933 0.03702 0.03974 Eigenvalues --- 0.04211 0.05113 0.06141 0.07193 0.07911 Eigenvalues --- 0.08186 0.09294 0.09882 0.10615 0.11579 Eigenvalues --- 0.11789 0.12162 0.12916 0.15758 0.16127 Eigenvalues --- 0.18632 0.30051 0.30656 0.33921 0.34287 Eigenvalues --- 0.34323 0.35347 0.35787 0.35875 0.35948 Eigenvalues --- 0.36256 0.40945 0.53523 0.54839 0.78485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.54751889D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.46181 -2.45190 1.01562 0.01230 -0.03784 Iteration 1 RMS(Cart)= 0.00254880 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04510 0.00005 0.00036 -0.00007 0.00030 2.04539 R2 2.04393 -0.00001 -0.00029 0.00013 -0.00016 2.04378 R3 2.55335 -0.00135 -0.00044 0.00028 -0.00016 2.55319 R4 4.29958 0.00993 0.00000 0.00000 0.00000 4.29958 R5 4.40148 0.00432 0.00311 0.00070 0.00382 4.40529 R6 4.55771 0.00515 0.00359 0.00065 0.00424 4.56195 R7 2.04623 -0.00002 -0.00026 0.00012 -0.00014 2.04609 R8 2.04758 -0.00011 0.00030 -0.00015 0.00016 2.04774 R9 4.17882 0.01146 0.00000 0.00000 0.00000 4.17882 R10 4.38051 0.00488 -0.00181 -0.00038 -0.00219 4.37832 R11 4.53313 0.00569 -0.00635 -0.00108 -0.00743 4.52570 R12 2.73302 0.00122 0.00000 0.00005 0.00005 2.73307 R13 2.06025 0.00000 0.00004 -0.00005 -0.00001 2.06024 R14 2.55734 0.00045 -0.00009 0.00010 0.00000 2.55734 R15 2.06095 0.00000 0.00011 -0.00012 -0.00001 2.06094 R16 2.55398 0.00068 0.00013 -0.00019 -0.00007 2.55391 R17 2.04343 -0.00001 -0.00013 -0.00002 -0.00015 2.04328 R18 2.04835 0.00090 0.00012 -0.00005 0.00006 2.04841 R19 2.04486 0.00000 -0.00021 0.00008 -0.00013 2.04473 R20 2.05092 0.00074 0.00003 -0.00012 -0.00009 2.05083 A1 1.99190 -0.00035 -0.00037 -0.00016 -0.00053 1.99137 A2 2.13435 0.00043 -0.00064 0.00040 -0.00024 2.13411 A3 1.92217 -0.00248 0.00226 0.00037 0.00262 1.92480 A4 2.13819 0.00023 0.00092 -0.00020 0.00072 2.13891 A5 1.19910 0.00075 0.00202 -0.00018 0.00184 1.20094 A6 1.74357 0.00029 -0.00301 -0.00049 -0.00350 1.74007 A7 1.21643 0.00261 -0.00160 -0.00028 -0.00188 1.21455 A8 2.13498 0.00024 0.00086 -0.00036 0.00050 2.13548 A9 2.12832 0.00062 -0.00004 0.00043 0.00038 2.12870 A10 1.71037 0.00045 0.00214 0.00062 0.00275 1.71312 A11 1.99145 -0.00042 -0.00061 -0.00002 -0.00063 1.99082 A12 1.22312 0.00086 0.00049 -0.00038 0.00012 1.22324 A13 1.97790 -0.00302 -0.00344 -0.00072 -0.00415 1.97375 A14 1.16786 0.00313 0.00277 0.00048 0.00324 1.17110 A15 2.03546 -0.00027 0.00016 -0.00012 0.00005 2.03551 A16 2.12373 0.00052 -0.00016 0.00011 -0.00005 2.12368 A17 2.11250 -0.00024 0.00006 -0.00003 0.00003 2.11253 A18 2.03432 -0.00035 0.00007 0.00004 0.00011 2.03443 A19 2.12613 0.00076 -0.00014 -0.00001 -0.00016 2.12597 A20 2.11218 -0.00039 0.00012 -0.00007 0.00005 2.11223 A21 1.54739 0.00170 -0.00281 -0.00026 -0.00308 1.54431 A22 1.52847 0.00040 0.00027 0.00007 0.00035 1.52882 A23 1.82987 -0.00308 0.00195 0.00037 0.00232 1.83219 A24 2.13345 0.00023 0.00030 -0.00023 0.00007 2.13351 A25 2.15398 -0.00039 -0.00076 -0.00009 -0.00085 2.15313 A26 1.97527 0.00034 0.00066 0.00028 0.00093 1.97620 A27 1.28507 0.00294 -0.00139 -0.00030 -0.00169 1.28338 A28 1.54247 0.00171 0.00080 0.00104 0.00184 1.54431 A29 1.51469 0.00063 -0.00149 -0.00085 -0.00234 1.51235 A30 1.88400 -0.00360 -0.00044 -0.00028 -0.00072 1.88328 A31 2.13049 0.00033 0.00013 -0.00024 -0.00012 2.13037 A32 2.14810 -0.00038 -0.00059 0.00005 -0.00054 2.14756 A33 1.97583 0.00035 0.00074 0.00018 0.00091 1.97674 A34 1.23431 0.00346 0.00079 0.00018 0.00096 1.23527 D1 -1.42975 0.00024 -0.00056 0.00045 -0.00011 -1.42986 D2 1.91398 -0.00140 -0.00019 0.00028 0.00008 1.91406 D3 -0.12163 0.00009 0.00244 0.00034 0.00279 -0.11885 D4 2.89112 0.00175 0.00058 0.00058 0.00116 2.89228 D5 0.01857 -0.00019 -0.00032 0.00037 0.00005 0.01862 D6 -2.14516 0.00303 0.00244 0.00054 0.00298 -2.14218 D7 -0.03145 0.00004 0.00115 0.00037 0.00152 -0.02993 D8 -2.90401 -0.00191 0.00025 0.00017 0.00041 -2.90359 D9 1.21545 0.00132 0.00300 0.00034 0.00334 1.21878 D10 -1.27021 -0.00102 0.00063 0.00088 0.00152 -1.26869 D11 2.14042 -0.00297 -0.00027 0.00068 0.00041 2.14083 D12 -0.02331 0.00026 0.00249 0.00085 0.00333 -0.01998 D13 0.26706 0.00002 -0.00533 -0.00072 -0.00604 0.26101 D14 2.16820 0.00053 -0.00586 -0.00104 -0.00690 2.16130 D15 -2.00024 0.00065 -0.00388 -0.00108 -0.00497 -2.00520 D16 -1.91357 0.00034 -0.00379 -0.00057 -0.00436 -1.91793 D17 2.23426 0.00024 -0.00426 -0.00035 -0.00461 2.22965 D18 0.25603 -0.00002 -0.00515 -0.00069 -0.00584 0.25019 D19 -1.93501 0.00158 0.00088 0.00028 0.00116 -1.93386 D20 1.45520 -0.00029 -0.00016 0.00014 -0.00002 1.45518 D21 0.09964 -0.00003 0.00074 0.00084 0.00157 0.10121 D22 2.05249 -0.00073 -0.00198 -0.00128 -0.00326 2.04923 D23 -2.10903 -0.00068 -0.00180 -0.00186 -0.00366 -2.11269 D24 -0.21595 -0.00015 -0.00150 -0.00183 -0.00333 -0.21928 D25 1.96436 -0.00055 -0.00215 -0.00141 -0.00356 1.96080 D26 -2.18521 -0.00041 -0.00199 -0.00168 -0.00367 -2.18889 D27 -0.20654 -0.00012 -0.00174 -0.00180 -0.00353 -0.21007 D28 0.00118 0.00011 -0.00030 0.00009 -0.00021 0.00097 D29 -2.98623 0.00005 -0.00067 0.00043 -0.00024 -2.98647 D30 2.98199 0.00012 0.00015 -0.00017 -0.00003 2.98196 D31 -0.00542 0.00006 -0.00023 0.00017 -0.00006 -0.00548 D32 -1.51370 0.00174 -0.00038 -0.00011 -0.00048 -1.51419 D33 -3.00045 -0.00005 0.00089 0.00023 0.00112 -2.99934 D34 0.41401 -0.00153 -0.00049 0.00028 -0.00021 0.41380 D35 1.46007 0.00175 0.00010 -0.00039 -0.00029 1.45978 D36 -0.02668 -0.00004 0.00136 -0.00005 0.00131 -0.02537 D37 -2.89540 -0.00152 -0.00001 -0.00001 -0.00002 -2.89542 D38 1.47998 -0.00126 0.00079 -0.00020 0.00059 1.48057 D39 2.98593 0.00028 -0.00069 -0.00026 -0.00095 2.98498 D40 -0.38666 0.00137 0.00049 -0.00046 0.00003 -0.38664 D41 -1.50063 -0.00134 0.00041 0.00015 0.00056 -1.50007 D42 0.00532 0.00020 -0.00107 0.00009 -0.00098 0.00434 D43 2.91591 0.00130 0.00010 -0.00011 -0.00001 2.91591 D44 -0.11527 0.00011 0.00236 0.00033 0.00269 -0.11258 D45 1.60189 -0.00007 -0.00007 0.00023 0.00016 1.60205 D46 -1.75195 0.00093 0.00099 0.00000 0.00098 -1.75097 D47 0.09356 -0.00005 0.00091 0.00082 0.00174 0.09529 D48 -1.65356 0.00053 0.00048 -0.00032 0.00015 -1.65341 D49 1.73914 -0.00084 -0.00072 -0.00022 -0.00094 1.73820 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008458 0.001800 NO RMS Displacement 0.002550 0.001200 NO Predicted change in Energy=-1.181856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457204 1.196313 1.807114 2 1 0 -1.706374 1.832103 2.258291 3 1 0 -3.359521 1.716700 1.516067 4 6 0 -2.372316 -0.151824 1.834806 5 1 0 -3.212551 -0.790400 1.592815 6 1 0 -1.554344 -0.665157 2.326377 7 6 0 -0.369584 -0.126036 -0.061283 8 6 0 -0.426733 1.318482 -0.103948 9 1 0 0.608356 -0.571084 0.123566 10 1 0 0.513634 1.848586 0.051318 11 6 0 -1.602202 1.983871 -0.148761 12 1 0 -1.661712 3.057803 -0.038116 13 1 0 -2.526606 1.538184 -0.497816 14 6 0 -1.492112 -0.881881 -0.057880 15 1 0 -1.463894 -1.951421 0.103559 16 1 0 -2.442011 -0.532505 -0.449551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082375 0.000000 3 H 1.081521 1.815794 0.000000 4 C 1.351091 2.135131 2.137183 0.000000 5 H 2.136235 3.096603 2.512576 1.082744 0.000000 6 H 2.133040 2.502809 3.096532 1.083619 1.817540 7 C 3.098011 3.316887 3.850121 2.758035 3.355575 8 C 2.791039 2.735226 3.374059 3.115423 3.884221 9 H 3.918633 3.961102 4.787176 3.462445 4.099527 10 H 3.512002 3.130405 4.142972 3.938424 4.819224 11 C 2.275242 2.414080 2.435406 3.014766 3.650054 12 H 2.739130 2.603425 2.663945 3.783452 4.457994 13 H 2.331179 2.890553 2.186628 2.884625 3.203679 14 C 2.954403 3.574390 3.566111 2.211335 2.386016 15 H 3.714430 4.360816 4.363908 2.657253 2.573646 16 H 2.842812 3.669460 3.124804 2.316908 2.198068 6 7 8 9 10 6 H 0.000000 7 C 2.719417 0.000000 8 C 3.333588 1.446277 0.000000 9 H 3.088445 1.090231 2.166479 0.000000 10 H 3.971314 2.166076 1.090600 2.422601 0.000000 11 C 3.625735 2.445140 1.351473 3.389473 2.129577 12 H 4.411665 3.436126 2.134185 4.283476 2.490449 13 H 3.711613 2.759155 2.147759 3.829245 3.104990 14 C 2.394896 1.353287 2.445149 2.131076 3.389749 15 H 2.569742 2.134648 3.436718 2.489970 4.284088 16 H 2.917418 2.147306 2.758068 3.103979 3.828355 11 12 13 14 15 11 C 0.000000 12 H 1.081255 0.000000 13 H 1.083974 1.807930 0.000000 14 C 2.869306 3.943383 2.668414 0.000000 15 H 3.945798 5.015131 3.697073 1.082024 0.000000 16 H 2.669813 3.697088 2.072978 1.085254 1.809963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410433 0.884044 -0.248052 2 1 0 1.090519 1.425067 -1.129236 3 1 0 1.749277 1.517617 0.560315 4 6 0 1.601419 -0.453473 -0.252392 5 1 0 2.129602 -0.965939 0.541797 6 1 0 1.459606 -1.050324 -1.145638 7 6 0 -1.119284 -0.903684 -0.295311 8 6 0 -1.356565 0.522964 -0.304950 9 1 0 -1.597646 -1.483904 -1.084689 10 1 0 -1.996356 0.905606 -1.100978 11 6 0 -0.680695 1.363032 0.509890 12 1 0 -0.746298 2.437924 0.412855 13 1 0 -0.201168 1.045193 1.428602 14 6 0 -0.203326 -1.466234 0.526846 15 1 0 0.072427 -2.509779 0.451016 16 1 0 0.128144 -1.001351 1.449770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3165845 3.7067252 2.3727016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3224330998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000071 0.000006 0.001083 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105294639263 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007600576 -0.007136163 0.017711391 2 1 -0.000022161 -0.000022483 -0.000069021 3 1 0.000000470 0.000002696 -0.000060006 4 6 -0.009465339 0.008006097 0.020613805 5 1 0.000001949 0.000015421 -0.000111967 6 1 -0.000100314 -0.000031824 -0.000106880 7 6 -0.000025310 -0.000032814 -0.000050706 8 6 0.000022619 -0.000000969 0.000001409 9 1 0.000001657 0.000005333 0.000015393 10 1 0.000004752 -0.000006899 -0.000000269 11 6 0.007593988 0.007048446 -0.017527222 12 1 0.000025526 0.000017657 -0.000009957 13 1 -0.000019796 0.000004191 -0.000014078 14 6 0.009506668 -0.007798695 -0.020522551 15 1 0.000037920 -0.000012467 0.000047980 16 1 0.000037947 -0.000057527 0.000082679 ------------------------------------------------------------------- Cartesian Forces: Max 0.020613805 RMS 0.006435574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011474087 RMS 0.002153312 Search for a local minimum. Step number 13 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 DE= -2.82D-06 DEPred=-1.18D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 3.7588D+00 6.7804D-02 Trust test= 2.39D+00 RLast= 2.26D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00404 0.01125 0.01711 0.02058 0.02295 Eigenvalues --- 0.02369 0.02615 0.02974 0.03400 0.03717 Eigenvalues --- 0.04134 0.05239 0.05452 0.07151 0.07477 Eigenvalues --- 0.07949 0.09447 0.09890 0.10616 0.11586 Eigenvalues --- 0.11818 0.12158 0.12750 0.15758 0.16157 Eigenvalues --- 0.18620 0.30141 0.30740 0.33899 0.34290 Eigenvalues --- 0.34340 0.35760 0.35799 0.35935 0.36026 Eigenvalues --- 0.36115 0.41394 0.53586 0.54841 0.75459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.53285203D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22810 -1.76707 0.36167 0.37203 -0.19474 Iteration 1 RMS(Cart)= 0.00220556 RMS(Int)= 0.00000401 Iteration 2 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04539 0.00000 -0.00004 -0.00008 -0.00012 2.04527 R2 2.04378 0.00002 -0.00009 0.00012 0.00003 2.04381 R3 2.55319 -0.00131 -0.00016 -0.00010 -0.00026 2.55293 R4 4.29958 0.00993 0.00001 0.00000 0.00001 4.29959 R5 4.40529 0.00430 0.00192 0.00063 0.00255 4.40784 R6 4.56195 0.00512 0.00157 0.00090 0.00247 4.56442 R7 2.04609 0.00001 -0.00011 0.00014 0.00003 2.04612 R8 2.04774 -0.00012 -0.00018 -0.00008 -0.00027 2.04748 R9 4.17882 0.01147 0.00000 0.00000 0.00000 4.17882 R10 4.37832 0.00491 -0.00220 0.00014 -0.00207 4.37626 R11 4.52570 0.00575 -0.00596 0.00019 -0.00577 4.51993 R12 2.73307 0.00121 0.00011 -0.00010 0.00001 2.73308 R13 2.06024 0.00000 -0.00002 0.00002 0.00000 2.06023 R14 2.55734 0.00049 0.00000 -0.00007 -0.00007 2.55727 R15 2.06094 0.00000 -0.00006 0.00004 -0.00002 2.06092 R16 2.55391 0.00077 -0.00009 0.00018 0.00009 2.55400 R17 2.04328 0.00002 -0.00003 0.00004 0.00001 2.04329 R18 2.04841 0.00090 -0.00008 0.00007 -0.00002 2.04840 R19 2.04473 0.00002 0.00003 0.00003 0.00006 2.04479 R20 2.05083 0.00076 -0.00033 0.00004 -0.00029 2.05054 A1 1.99137 -0.00033 -0.00047 0.00016 -0.00031 1.99106 A2 2.13411 0.00042 0.00034 0.00007 0.00041 2.13452 A3 1.92480 -0.00248 0.00112 0.00045 0.00158 1.92638 A4 2.13891 0.00021 0.00030 -0.00022 0.00008 2.13899 A5 1.20094 0.00073 0.00063 -0.00048 0.00015 1.20109 A6 1.74007 0.00031 -0.00231 -0.00010 -0.00241 1.73766 A7 1.21455 0.00263 -0.00069 -0.00039 -0.00108 1.21347 A8 2.13548 0.00020 0.00001 -0.00034 -0.00033 2.13515 A9 2.12870 0.00061 0.00063 0.00019 0.00082 2.12952 A10 1.71312 0.00044 0.00202 0.00054 0.00256 1.71568 A11 1.99082 -0.00039 -0.00026 0.00011 -0.00015 1.99067 A12 1.22324 0.00085 -0.00057 -0.00060 -0.00117 1.22207 A13 1.97375 -0.00298 -0.00333 -0.00002 -0.00335 1.97040 A14 1.17110 0.00311 0.00261 -0.00008 0.00253 1.17363 A15 2.03551 -0.00028 -0.00007 -0.00006 -0.00013 2.03537 A16 2.12368 0.00052 0.00002 0.00006 0.00008 2.12376 A17 2.11253 -0.00024 0.00002 -0.00003 -0.00001 2.11252 A18 2.03443 -0.00036 0.00005 -0.00016 -0.00011 2.03432 A19 2.12597 0.00075 -0.00016 0.00016 -0.00001 2.12597 A20 2.11223 -0.00038 0.00008 0.00000 0.00008 2.11231 A21 1.54431 0.00172 -0.00177 -0.00030 -0.00207 1.54224 A22 1.52882 0.00043 0.00065 0.00007 0.00072 1.52954 A23 1.83219 -0.00310 0.00127 0.00022 0.00149 1.83369 A24 2.13351 0.00025 -0.00032 -0.00001 -0.00033 2.13318 A25 2.15313 -0.00038 -0.00052 0.00023 -0.00030 2.15284 A26 1.97620 0.00031 0.00084 -0.00021 0.00063 1.97683 A27 1.28338 0.00295 -0.00084 -0.00028 -0.00112 1.28225 A28 1.54431 0.00172 0.00185 0.00057 0.00242 1.54673 A29 1.51235 0.00066 -0.00149 -0.00077 -0.00226 1.51010 A30 1.88328 -0.00361 -0.00088 -0.00010 -0.00098 1.88230 A31 2.13037 0.00034 -0.00057 0.00000 -0.00056 2.12981 A32 2.14756 -0.00035 -0.00018 0.00019 0.00001 2.14757 A33 1.97674 0.00031 0.00080 -0.00013 0.00067 1.97741 A34 1.23527 0.00346 0.00099 -0.00006 0.00092 1.23619 D1 -1.42986 0.00024 0.00082 0.00035 0.00116 -1.42869 D2 1.91406 -0.00140 -0.00014 0.00033 0.00019 1.91425 D3 -0.11885 0.00007 0.00181 0.00001 0.00183 -0.11702 D4 2.89228 0.00175 0.00216 0.00036 0.00252 2.89480 D5 0.01862 -0.00018 0.00043 0.00054 0.00097 0.01959 D6 -2.14218 0.00302 0.00274 0.00000 0.00273 -2.13945 D7 -0.02993 0.00003 0.00121 0.00029 0.00150 -0.02843 D8 -2.90359 -0.00190 -0.00052 0.00047 -0.00005 -2.90364 D9 1.21878 0.00130 0.00179 -0.00007 0.00172 1.22050 D10 -1.26869 -0.00102 0.00189 0.00092 0.00281 -1.26588 D11 2.14083 -0.00295 0.00016 0.00110 0.00127 2.14210 D12 -0.01998 0.00025 0.00247 0.00056 0.00303 -0.01695 D13 0.26101 0.00005 -0.00396 0.00000 -0.00396 0.25706 D14 2.16130 0.00058 -0.00462 -0.00008 -0.00471 2.15659 D15 -2.00520 0.00067 -0.00352 -0.00027 -0.00378 -2.00899 D16 -1.91793 0.00033 -0.00288 -0.00021 -0.00308 -1.92101 D17 2.22965 0.00022 -0.00264 -0.00021 -0.00285 2.22680 D18 0.25019 0.00000 -0.00378 -0.00003 -0.00380 0.24638 D19 -1.93386 0.00158 0.00112 -0.00026 0.00087 -1.93299 D20 1.45518 -0.00027 -0.00050 -0.00002 -0.00052 1.45466 D21 0.10121 -0.00003 0.00145 0.00064 0.00209 0.10330 D22 2.04923 -0.00074 -0.00278 -0.00082 -0.00360 2.04564 D23 -2.11269 -0.00071 -0.00342 -0.00133 -0.00475 -2.11744 D24 -0.21928 -0.00015 -0.00310 -0.00140 -0.00450 -0.22377 D25 1.96080 -0.00053 -0.00289 -0.00094 -0.00383 1.95698 D26 -2.18889 -0.00038 -0.00351 -0.00093 -0.00445 -2.19334 D27 -0.21007 -0.00011 -0.00322 -0.00133 -0.00455 -0.21463 D28 0.00097 0.00011 0.00011 0.00029 0.00041 0.00138 D29 -2.98647 0.00005 0.00041 0.00026 0.00067 -2.98579 D30 2.98196 0.00012 -0.00014 0.00008 -0.00006 2.98190 D31 -0.00548 0.00006 0.00015 0.00005 0.00020 -0.00527 D32 -1.51419 0.00176 -0.00031 0.00005 -0.00026 -1.51444 D33 -2.99934 -0.00008 0.00024 0.00060 0.00084 -2.99850 D34 0.41380 -0.00152 -0.00014 0.00036 0.00022 0.41402 D35 1.45978 0.00176 -0.00058 -0.00018 -0.00076 1.45902 D36 -0.02537 -0.00008 -0.00003 0.00037 0.00034 -0.02503 D37 -2.89542 -0.00152 -0.00042 0.00014 -0.00028 -2.89570 D38 1.48057 -0.00128 0.00010 -0.00013 -0.00003 1.48055 D39 2.98498 0.00030 -0.00023 -0.00023 -0.00046 2.98451 D40 -0.38664 0.00137 -0.00014 -0.00023 -0.00038 -0.38701 D41 -1.50007 -0.00135 0.00041 -0.00014 0.00027 -1.49980 D42 0.00434 0.00023 0.00008 -0.00025 -0.00017 0.00417 D43 2.91591 0.00129 0.00017 -0.00025 -0.00008 2.91583 D44 -0.11258 0.00010 0.00172 0.00004 0.00176 -0.11082 D45 1.60205 -0.00007 0.00021 -0.00009 0.00012 1.60216 D46 -1.75097 0.00091 0.00017 -0.00007 0.00010 -1.75088 D47 0.09529 -0.00005 0.00156 0.00059 0.00215 0.09744 D48 -1.65341 0.00051 -0.00009 -0.00015 -0.00024 -1.65365 D49 1.73820 -0.00083 -0.00026 -0.00038 -0.00064 1.73756 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006978 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy=-9.621323D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455470 1.196625 1.808293 2 1 0 -1.702681 1.830164 2.259220 3 1 0 -3.356523 1.719829 1.518318 4 6 0 -2.374020 -0.151627 1.833946 5 1 0 -3.215790 -0.787415 1.589890 6 1 0 -1.557645 -0.668491 2.324158 7 6 0 -0.369178 -0.125533 -0.061040 8 6 0 -0.427496 1.318922 -0.104430 9 1 0 0.609110 -0.569556 0.124423 10 1 0 0.512491 1.849756 0.050575 11 6 0 -1.603555 1.983364 -0.149263 12 1 0 -1.663588 3.057280 -0.038696 13 1 0 -2.527463 1.536582 -0.498207 14 6 0 -1.491006 -0.882349 -0.057173 15 1 0 -1.461295 -1.951676 0.105622 16 1 0 -2.441062 -0.534141 -0.449076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082311 0.000000 3 H 1.081538 1.815572 0.000000 4 C 1.350953 2.135193 2.137119 0.000000 5 H 2.135931 3.096646 2.512210 1.082758 0.000000 6 H 2.133275 2.503702 3.096678 1.083479 1.817344 7 C 3.097600 3.314602 3.850190 2.758813 3.356614 8 C 2.790366 2.733918 3.372423 3.115890 3.883550 9 H 3.917456 3.957321 4.786488 3.463553 4.101819 10 H 3.510690 3.128176 4.140099 3.939276 4.819153 11 C 2.275246 2.415386 2.433757 3.014120 3.647077 12 H 2.738701 2.605333 2.660656 3.782669 4.454582 13 H 2.332530 2.893071 2.187988 2.883146 3.199203 14 C 2.955045 3.573263 3.568425 2.211335 2.386778 15 H 3.714737 4.358734 4.366641 2.657132 2.576200 16 H 2.844552 3.670151 3.128752 2.315815 2.195845 6 7 8 9 10 6 H 0.000000 7 C 2.719637 0.000000 8 C 3.335429 1.446283 0.000000 9 H 3.089247 1.090229 2.166396 0.000000 10 H 3.974444 2.166002 1.090590 2.422366 0.000000 11 C 3.626604 2.445183 1.351521 3.389423 2.129657 12 H 4.413125 3.436029 2.134042 4.283188 2.490262 13 H 3.710611 2.758974 2.147626 3.829043 3.104925 14 C 2.391843 1.353249 2.445175 2.131033 3.389691 15 H 2.564712 2.134314 3.436521 2.489415 4.283661 16 H 2.913641 2.147146 2.758092 3.103821 3.828327 11 12 13 14 15 11 C 0.000000 12 H 1.081261 0.000000 13 H 1.083966 1.808301 0.000000 14 C 2.869401 3.943451 2.668329 0.000000 15 H 3.945852 5.015117 3.697198 1.082056 0.000000 16 H 2.670044 3.697456 2.073107 1.085101 1.810260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410486 0.883212 -0.250166 2 1 0 1.089804 1.421758 -1.132507 3 1 0 1.749041 1.519344 0.556334 4 6 0 1.601663 -0.454146 -0.250447 5 1 0 2.128641 -0.964001 0.546238 6 1 0 1.460320 -1.054361 -1.141341 7 6 0 -1.120070 -0.902658 -0.295766 8 6 0 -1.356159 0.524200 -0.304280 9 1 0 -1.598724 -1.481693 -1.085835 10 1 0 -1.995704 0.907881 -1.099992 11 6 0 -0.679274 1.363130 0.510970 12 1 0 -0.743901 2.438111 0.414203 13 1 0 -0.200084 1.043978 1.429392 14 6 0 -0.204512 -1.466683 0.525764 15 1 0 0.070475 -2.510327 0.448074 16 1 0 0.127328 -1.003018 1.448987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3165757 3.7070293 2.3727190 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3253021856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000013 0.000321 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105292899267 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007599968 -0.007008094 0.017630024 2 1 -0.000001973 -0.000029419 -0.000021891 3 1 -0.000023487 -0.000004673 -0.000037101 4 6 -0.009507311 0.007895569 0.020561246 5 1 -0.000025339 0.000005247 -0.000069404 6 1 -0.000062131 -0.000009939 -0.000000821 7 6 0.000008346 0.000006666 -0.000031709 8 6 -0.000011671 0.000011806 -0.000002587 9 1 0.000009209 -0.000001523 0.000003386 10 1 0.000003785 0.000004566 -0.000002525 11 6 0.007679494 0.007015926 -0.017536905 12 1 -0.000008646 0.000013938 -0.000031477 13 1 -0.000036890 0.000034110 0.000012775 14 6 0.009611712 -0.007852345 -0.020521301 15 1 -0.000011865 -0.000017542 0.000012717 16 1 -0.000023267 -0.000064295 0.000035572 ------------------------------------------------------------------- Cartesian Forces: Max 0.020561246 RMS 0.006429292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011484860 RMS 0.002155456 Search for a local minimum. Step number 14 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 DE= -1.74D-06 DEPred=-9.62D-07 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 3.7588D+00 5.7215D-02 Trust test= 1.81D+00 RLast= 1.91D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00358 0.01118 0.01601 0.02017 0.02271 Eigenvalues --- 0.02454 0.02554 0.02689 0.03089 0.03709 Eigenvalues --- 0.04141 0.04763 0.05319 0.07122 0.07635 Eigenvalues --- 0.07992 0.09701 0.09900 0.10720 0.11576 Eigenvalues --- 0.11621 0.12161 0.12690 0.15760 0.16145 Eigenvalues --- 0.18608 0.30094 0.30638 0.33948 0.34279 Eigenvalues --- 0.34319 0.34840 0.35787 0.35919 0.35945 Eigenvalues --- 0.36169 0.41666 0.53609 0.55006 0.74362 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.52252158D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91016 -1.09673 -0.16671 0.67324 -0.31995 Iteration 1 RMS(Cart)= 0.00145396 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04527 0.00003 -0.00024 0.00005 -0.00019 2.04508 R2 2.04381 0.00003 0.00012 0.00003 0.00016 2.04397 R3 2.55293 -0.00120 -0.00003 0.00003 0.00000 2.55293 R4 4.29959 0.00994 0.00001 0.00000 0.00000 4.29959 R5 4.40784 0.00428 0.00138 -0.00017 0.00120 4.40905 R6 4.56442 0.00513 0.00125 0.00022 0.00146 4.56588 R7 2.04612 0.00003 0.00011 0.00007 0.00018 2.04629 R8 2.04748 -0.00006 -0.00035 0.00007 -0.00028 2.04720 R9 4.17882 0.01148 0.00000 0.00000 0.00000 4.17881 R10 4.37626 0.00493 -0.00087 -0.00016 -0.00104 4.37522 R11 4.51993 0.00581 -0.00256 0.00021 -0.00235 4.51758 R12 2.73308 0.00124 -0.00002 0.00002 0.00000 2.73308 R13 2.06023 0.00001 -0.00002 0.00006 0.00003 2.06027 R14 2.55727 0.00056 -0.00002 0.00001 -0.00001 2.55727 R15 2.06092 0.00001 -0.00006 0.00006 0.00000 2.06092 R16 2.55400 0.00075 0.00008 -0.00013 -0.00005 2.55395 R17 2.04329 0.00001 0.00007 -0.00001 0.00006 2.04335 R18 2.04840 0.00091 -0.00004 0.00001 -0.00003 2.04837 R19 2.04479 0.00002 0.00013 0.00000 0.00013 2.04492 R20 2.05054 0.00082 -0.00023 0.00008 -0.00014 2.05040 A1 1.99106 -0.00032 -0.00002 0.00009 0.00006 1.99112 A2 2.13452 0.00040 0.00046 -0.00009 0.00037 2.13490 A3 1.92638 -0.00249 0.00076 0.00012 0.00089 1.92727 A4 2.13899 0.00022 -0.00030 0.00001 -0.00029 2.13870 A5 1.20109 0.00074 -0.00044 -0.00025 -0.00069 1.20040 A6 1.73766 0.00033 -0.00106 0.00009 -0.00097 1.73669 A7 1.21347 0.00263 -0.00053 -0.00009 -0.00063 1.21284 A8 2.13515 0.00022 -0.00064 0.00004 -0.00061 2.13454 A9 2.12952 0.00059 0.00061 0.00000 0.00061 2.13013 A10 1.71568 0.00043 0.00140 0.00028 0.00168 1.71736 A11 1.99067 -0.00038 0.00021 -0.00005 0.00015 1.99082 A12 1.22207 0.00086 -0.00102 -0.00031 -0.00133 1.22074 A13 1.97040 -0.00295 -0.00157 0.00005 -0.00153 1.96887 A14 1.17363 0.00309 0.00113 -0.00009 0.00103 1.17466 A15 2.03537 -0.00028 -0.00014 -0.00002 -0.00016 2.03521 A16 2.12376 0.00053 0.00006 0.00013 0.00019 2.12395 A17 2.11252 -0.00024 0.00000 -0.00007 -0.00008 2.11244 A18 2.03432 -0.00036 -0.00011 0.00003 -0.00008 2.03424 A19 2.12597 0.00077 0.00001 0.00012 0.00012 2.12609 A20 2.11231 -0.00040 0.00005 -0.00013 -0.00008 2.11223 A21 1.54224 0.00173 -0.00085 -0.00015 -0.00100 1.54124 A22 1.52954 0.00044 0.00071 0.00011 0.00082 1.53036 A23 1.83369 -0.00311 0.00071 -0.00009 0.00063 1.83432 A24 2.13318 0.00027 -0.00034 0.00008 -0.00025 2.13293 A25 2.15284 -0.00037 0.00006 0.00017 0.00023 2.15306 A26 1.97683 0.00028 0.00016 -0.00022 -0.00006 1.97677 A27 1.28225 0.00296 -0.00060 0.00008 -0.00053 1.28173 A28 1.54673 0.00171 0.00170 0.00030 0.00200 1.54873 A29 1.51010 0.00068 -0.00113 -0.00039 -0.00152 1.50858 A30 1.88230 -0.00361 -0.00055 -0.00018 -0.00073 1.88158 A31 2.12981 0.00037 -0.00044 0.00013 -0.00030 2.12950 A32 2.14757 -0.00035 0.00024 0.00015 0.00040 2.14796 A33 1.97741 0.00027 0.00012 -0.00023 -0.00010 1.97731 A34 1.23619 0.00345 0.00040 0.00007 0.00046 1.23665 D1 -1.42869 0.00022 0.00096 0.00024 0.00120 -1.42749 D2 1.91425 -0.00140 0.00028 0.00020 0.00048 1.91473 D3 -0.11702 0.00007 0.00073 0.00003 0.00076 -0.11626 D4 2.89480 0.00173 0.00162 0.00028 0.00189 2.89669 D5 0.01959 -0.00019 0.00079 0.00038 0.00116 0.02076 D6 -2.13945 0.00300 0.00131 0.00008 0.00139 -2.13806 D7 -0.02843 0.00003 0.00084 0.00022 0.00106 -0.02737 D8 -2.90364 -0.00188 0.00001 0.00032 0.00034 -2.90331 D9 1.22050 0.00130 0.00054 0.00003 0.00056 1.22106 D10 -1.26588 -0.00104 0.00201 0.00046 0.00247 -1.26341 D11 2.14210 -0.00296 0.00118 0.00056 0.00174 2.14384 D12 -0.01695 0.00023 0.00170 0.00027 0.00197 -0.01497 D13 0.25706 0.00005 -0.00156 -0.00007 -0.00163 0.25542 D14 2.15659 0.00060 -0.00192 -0.00008 -0.00200 2.15459 D15 -2.00899 0.00069 -0.00186 -0.00009 -0.00195 -2.01093 D16 -1.92101 0.00033 -0.00141 -0.00021 -0.00162 -1.92263 D17 2.22680 0.00020 -0.00109 -0.00030 -0.00139 2.22541 D18 0.24638 0.00001 -0.00150 -0.00009 -0.00160 0.24479 D19 -1.93299 0.00159 0.00041 -0.00006 0.00035 -1.93264 D20 1.45466 -0.00025 -0.00022 0.00002 -0.00020 1.45446 D21 0.10330 -0.00004 0.00145 0.00037 0.00182 0.10512 D22 2.04564 -0.00075 -0.00232 -0.00060 -0.00292 2.04272 D23 -2.11744 -0.00071 -0.00343 -0.00064 -0.00407 -2.12151 D24 -0.22377 -0.00015 -0.00315 -0.00081 -0.00396 -0.22773 D25 1.95698 -0.00053 -0.00234 -0.00051 -0.00285 1.95413 D26 -2.19334 -0.00035 -0.00285 -0.00038 -0.00323 -2.19657 D27 -0.21463 -0.00010 -0.00313 -0.00075 -0.00388 -0.21851 D28 0.00138 0.00011 0.00041 -0.00001 0.00040 0.00178 D29 -2.98579 0.00004 0.00078 -0.00009 0.00068 -2.98511 D30 2.98190 0.00012 -0.00018 0.00023 0.00005 2.98195 D31 -0.00527 0.00005 0.00019 0.00015 0.00033 -0.00494 D32 -1.51444 0.00176 -0.00008 -0.00001 -0.00009 -1.51453 D33 -2.99850 -0.00009 0.00014 0.00027 0.00042 -2.99808 D34 0.41402 -0.00152 0.00046 0.00002 0.00049 0.41451 D35 1.45902 0.00177 -0.00071 0.00025 -0.00046 1.45856 D36 -0.02503 -0.00008 -0.00048 0.00053 0.00005 -0.02498 D37 -2.89570 -0.00151 -0.00016 0.00028 0.00012 -2.89558 D38 1.48055 -0.00128 -0.00021 -0.00023 -0.00045 1.48010 D39 2.98451 0.00031 0.00012 -0.00020 -0.00009 2.98443 D40 -0.38701 0.00137 -0.00051 -0.00005 -0.00057 -0.38758 D41 -1.49980 -0.00136 0.00018 -0.00033 -0.00015 -1.49995 D42 0.00417 0.00024 0.00051 -0.00030 0.00021 0.00438 D43 2.91583 0.00129 -0.00012 -0.00015 -0.00027 2.91555 D44 -0.11082 0.00009 0.00072 0.00004 0.00076 -0.11007 D45 1.60216 -0.00006 0.00018 -0.00015 0.00003 1.60220 D46 -1.75088 0.00091 -0.00046 0.00002 -0.00044 -1.75132 D47 0.09744 -0.00006 0.00144 0.00034 0.00178 0.09922 D48 -1.65365 0.00052 -0.00044 0.00001 -0.00043 -1.65408 D49 1.73756 -0.00082 -0.00006 -0.00027 -0.00032 1.73723 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004905 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-3.731773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.454265 1.196687 1.809048 2 1 0 -1.700424 1.828860 2.259894 3 1 0 -3.354578 1.721411 1.519212 4 6 0 -2.375085 -0.151720 1.833584 5 1 0 -3.218026 -0.785410 1.587708 6 1 0 -1.560240 -0.670878 2.323595 7 6 0 -0.368919 -0.125110 -0.061020 8 6 0 -0.427972 1.319296 -0.104973 9 1 0 0.609662 -0.568408 0.124733 10 1 0 0.511838 1.850585 0.049555 11 6 0 -1.604277 1.983274 -0.149408 12 1 0 -1.664382 3.057250 -0.039138 13 1 0 -2.528217 1.536382 -0.498072 14 6 0 -1.490223 -0.882695 -0.056572 15 1 0 -1.459444 -1.951932 0.107065 16 1 0 -2.440622 -0.535860 -0.448653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082210 0.000000 3 H 1.081621 1.815594 0.000000 4 C 1.350953 2.135323 2.137021 0.000000 5 H 2.135657 3.096668 2.511472 1.082851 0.000000 6 H 2.133504 2.504475 3.096729 1.083332 1.817389 7 C 3.097252 3.313238 3.849796 2.759517 3.357337 8 C 2.790049 2.733383 3.371156 3.116591 3.883215 9 H 3.916648 3.955035 4.785712 3.464465 4.103485 10 H 3.510152 3.127327 4.138327 3.940344 4.819365 11 C 2.275247 2.416159 2.432369 3.014067 3.645184 12 H 2.738869 2.606874 2.658888 3.782813 4.452693 13 H 2.333167 2.894332 2.187817 2.882665 3.196409 14 C 2.955291 3.572496 3.569353 2.211333 2.387138 15 H 3.714864 4.357422 4.367967 2.657071 2.577923 16 H 2.845896 3.670970 3.130987 2.315267 2.193946 6 7 8 9 10 6 H 0.000000 7 C 2.720937 0.000000 8 C 3.337779 1.446281 0.000000 9 H 3.090950 1.090247 2.166305 0.000000 10 H 3.977757 2.165949 1.090592 2.422137 0.000000 11 C 3.627976 2.445241 1.351493 3.389360 2.129586 12 H 4.415008 3.436003 2.133899 4.282934 2.489948 13 H 3.710901 2.759373 2.147716 3.829401 3.104925 14 C 2.390600 1.353247 2.445299 2.131002 3.389739 15 H 2.562082 2.134192 3.436543 2.489107 4.283503 16 H 2.911815 2.147307 2.758711 3.103880 3.828885 11 12 13 14 15 11 C 0.000000 12 H 1.081294 0.000000 13 H 1.083949 1.808278 0.000000 14 C 2.869739 3.943830 2.669136 0.000000 15 H 3.946213 5.015504 3.698216 1.082124 0.000000 16 H 2.671153 3.698742 2.074681 1.085025 1.810191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409159 0.884669 -0.251510 2 1 0 1.087378 1.421239 -1.134532 3 1 0 1.746251 1.522655 0.554248 4 6 0 1.602682 -0.452350 -0.249245 5 1 0 2.129369 -0.959418 0.549534 6 1 0 1.463411 -1.054843 -1.138748 7 6 0 -1.119285 -0.903618 -0.295948 8 6 0 -1.356857 0.522997 -0.303713 9 1 0 -1.597353 -1.482588 -1.086443 10 1 0 -1.997061 0.906307 -1.099076 11 6 0 -0.680454 1.362393 0.511411 12 1 0 -0.746456 2.437337 0.414786 13 1 0 -0.200738 1.043800 1.429733 14 6 0 -0.202982 -1.467314 0.524974 15 1 0 0.073013 -2.510670 0.446064 16 1 0 0.128614 -1.004486 1.448616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3163459 3.7069415 2.3724174 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3234498185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000008 -0.000541 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105292272860 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007636249 -0.007025015 0.017555324 2 1 0.000017763 -0.000024341 0.000020819 3 1 -0.000004709 -0.000006714 -0.000002937 4 6 -0.009593352 0.007927117 0.020492052 5 1 -0.000001630 -0.000000784 -0.000020275 6 1 -0.000017408 -0.000007871 0.000041482 7 6 -0.000008111 0.000011907 -0.000008800 8 6 -0.000002647 -0.000019980 0.000012462 9 1 0.000006180 -0.000005988 -0.000004299 10 1 0.000010420 0.000007076 -0.000003705 11 6 0.007663377 0.007052679 -0.017582698 12 1 -0.000021344 0.000008344 -0.000024792 13 1 -0.000031193 0.000018967 0.000031989 14 6 0.009669369 -0.007902019 -0.020527558 15 1 -0.000021867 -0.000001244 0.000002344 16 1 -0.000028600 -0.000032133 0.000018591 ------------------------------------------------------------------- Cartesian Forces: Max 0.020527558 RMS 0.006431689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011489095 RMS 0.002156069 Search for a local minimum. Step number 15 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 15 DE= -6.26D-07 DEPred=-3.73D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.25D-02 DXMaxT set to 2.24D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00346 0.01130 0.01223 0.01910 0.02122 Eigenvalues --- 0.02366 0.02612 0.02754 0.03104 0.03710 Eigenvalues --- 0.04173 0.04370 0.05321 0.07102 0.07687 Eigenvalues --- 0.07940 0.09071 0.09870 0.10762 0.11567 Eigenvalues --- 0.11793 0.12162 0.12639 0.15759 0.16146 Eigenvalues --- 0.18600 0.30017 0.30578 0.34015 0.34290 Eigenvalues --- 0.34363 0.34485 0.35789 0.35831 0.35950 Eigenvalues --- 0.36049 0.41653 0.53678 0.55082 0.74532 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.51767915D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75541 -0.92992 0.07150 0.22277 -0.11976 Iteration 1 RMS(Cart)= 0.00078957 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04508 0.00005 -0.00009 0.00004 -0.00004 2.04504 R2 2.04397 0.00000 0.00011 -0.00005 0.00005 2.04402 R3 2.55293 -0.00122 0.00007 -0.00005 0.00002 2.55295 R4 4.29959 0.00994 0.00000 0.00000 0.00000 4.29959 R5 4.40905 0.00427 0.00069 -0.00037 0.00032 4.40937 R6 4.56588 0.00514 0.00104 0.00006 0.00110 4.56698 R7 2.04629 0.00001 0.00012 -0.00004 0.00008 2.04637 R8 2.04720 -0.00001 -0.00013 0.00006 -0.00007 2.04713 R9 4.17881 0.01149 0.00000 0.00000 0.00000 4.17881 R10 4.37522 0.00494 -0.00026 -0.00022 -0.00048 4.37474 R11 4.51758 0.00583 -0.00069 0.00014 -0.00055 4.51703 R12 2.73308 0.00123 -0.00001 -0.00003 -0.00004 2.73303 R13 2.06027 0.00001 0.00002 0.00001 0.00004 2.06031 R14 2.55727 0.00053 0.00002 -0.00007 -0.00005 2.55722 R15 2.06092 0.00001 0.00001 0.00004 0.00005 2.06097 R16 2.55395 0.00077 -0.00003 0.00004 0.00001 2.55396 R17 2.04335 0.00001 0.00004 0.00001 0.00005 2.04340 R18 2.04837 0.00091 0.00000 0.00001 0.00001 2.04838 R19 2.04492 0.00000 0.00007 -0.00002 0.00005 2.04496 R20 2.05040 0.00084 -0.00001 0.00001 0.00000 2.05040 A1 1.99112 -0.00032 0.00015 0.00003 0.00019 1.99131 A2 2.13490 0.00038 0.00010 -0.00012 -0.00003 2.13487 A3 1.92727 -0.00249 0.00059 0.00006 0.00065 1.92793 A4 2.13870 0.00023 -0.00023 0.00011 -0.00012 2.13858 A5 1.20040 0.00076 -0.00036 -0.00010 -0.00045 1.19994 A6 1.73669 0.00034 -0.00038 0.00001 -0.00037 1.73633 A7 1.21284 0.00262 -0.00046 -0.00002 -0.00048 1.21236 A8 2.13454 0.00023 -0.00038 0.00013 -0.00025 2.13428 A9 2.13013 0.00058 0.00023 -0.00005 0.00018 2.13031 A10 1.71736 0.00042 0.00082 0.00010 0.00091 1.71828 A11 1.99082 -0.00040 0.00016 -0.00008 0.00008 1.99090 A12 1.22074 0.00088 -0.00061 -0.00014 -0.00075 1.21999 A13 1.96887 -0.00295 -0.00052 0.00006 -0.00046 1.96841 A14 1.17466 0.00308 0.00030 -0.00006 0.00024 1.17490 A15 2.03521 -0.00027 -0.00007 0.00002 -0.00004 2.03517 A16 2.12395 0.00053 0.00009 0.00003 0.00012 2.12406 A17 2.11244 -0.00025 -0.00004 -0.00004 -0.00008 2.11237 A18 2.03424 -0.00036 -0.00003 -0.00002 -0.00005 2.03419 A19 2.12609 0.00077 0.00008 0.00005 0.00013 2.12622 A20 2.11223 -0.00040 -0.00007 -0.00001 -0.00007 2.11215 A21 1.54124 0.00173 -0.00047 -0.00010 -0.00058 1.54067 A22 1.53036 0.00043 0.00050 0.00015 0.00066 1.53102 A23 1.83432 -0.00311 0.00032 -0.00018 0.00015 1.83446 A24 2.13293 0.00028 -0.00006 0.00008 0.00002 2.13295 A25 2.15306 -0.00037 0.00022 0.00008 0.00030 2.15336 A26 1.97677 0.00028 -0.00022 -0.00012 -0.00035 1.97642 A27 1.28173 0.00297 -0.00031 0.00017 -0.00014 1.28158 A28 1.54873 0.00169 0.00102 0.00010 0.00111 1.54984 A29 1.50858 0.00069 -0.00069 -0.00010 -0.00080 1.50778 A30 1.88158 -0.00360 -0.00029 -0.00014 -0.00043 1.88115 A31 2.12950 0.00038 -0.00003 0.00005 0.00002 2.12952 A32 2.14796 -0.00035 0.00027 0.00005 0.00032 2.14828 A33 1.97731 0.00027 -0.00028 -0.00006 -0.00034 1.97697 A34 1.23665 0.00345 0.00011 0.00010 0.00021 1.23687 D1 -1.42749 0.00021 0.00045 0.00012 0.00057 -1.42692 D2 1.91473 -0.00140 0.00038 0.00002 0.00040 1.91513 D3 -0.11626 0.00007 0.00031 0.00004 0.00035 -0.11591 D4 2.89669 0.00171 0.00065 0.00022 0.00087 2.89756 D5 0.02076 -0.00019 0.00059 0.00024 0.00083 0.02159 D6 -2.13806 0.00299 0.00045 0.00011 0.00055 -2.13751 D7 -0.02737 0.00003 0.00052 0.00012 0.00064 -0.02673 D8 -2.90331 -0.00187 0.00046 0.00014 0.00060 -2.90270 D9 1.22106 0.00132 0.00032 0.00001 0.00033 1.22139 D10 -1.26341 -0.00107 0.00116 0.00024 0.00140 -1.26201 D11 2.14384 -0.00297 0.00111 0.00025 0.00136 2.14520 D12 -0.01497 0.00022 0.00096 0.00012 0.00109 -0.01389 D13 0.25542 0.00005 -0.00065 -0.00010 -0.00075 0.25467 D14 2.15459 0.00060 -0.00075 -0.00011 -0.00085 2.15374 D15 -2.01093 0.00070 -0.00084 0.00000 -0.00084 -2.01177 D16 -1.92263 0.00033 -0.00078 -0.00015 -0.00093 -1.92357 D17 2.22541 0.00019 -0.00072 -0.00023 -0.00095 2.22446 D18 0.24479 0.00001 -0.00065 -0.00013 -0.00078 0.24401 D19 -1.93264 0.00159 0.00008 -0.00006 0.00002 -1.93261 D20 1.45446 -0.00024 0.00011 -0.00007 0.00004 1.45450 D21 0.10512 -0.00004 0.00094 0.00010 0.00104 0.10616 D22 2.04272 -0.00075 -0.00151 -0.00016 -0.00168 2.04104 D23 -2.12151 -0.00069 -0.00217 -0.00005 -0.00222 -2.12373 D24 -0.22773 -0.00013 -0.00206 -0.00020 -0.00226 -0.22999 D25 1.95413 -0.00052 -0.00139 -0.00012 -0.00151 1.95262 D26 -2.19657 -0.00033 -0.00146 -0.00007 -0.00153 -2.19810 D27 -0.21851 -0.00008 -0.00200 -0.00017 -0.00218 -0.22068 D28 0.00178 0.00011 0.00017 0.00008 0.00026 0.00203 D29 -2.98511 0.00004 0.00031 -0.00006 0.00025 -2.98486 D30 2.98195 0.00012 0.00002 0.00018 0.00020 2.98215 D31 -0.00494 0.00005 0.00016 0.00003 0.00019 -0.00475 D32 -1.51453 0.00176 -0.00001 0.00003 0.00002 -1.51452 D33 -2.99808 -0.00010 0.00017 0.00009 0.00026 -2.99782 D34 0.41451 -0.00153 0.00039 -0.00006 0.00033 0.41484 D35 1.45856 0.00177 -0.00017 0.00013 -0.00004 1.45852 D36 -0.02498 -0.00008 0.00000 0.00020 0.00020 -0.02478 D37 -2.89558 -0.00151 0.00023 0.00004 0.00028 -2.89530 D38 1.48010 -0.00128 -0.00026 -0.00007 -0.00033 1.47977 D39 2.98443 0.00031 0.00004 0.00004 0.00008 2.98451 D40 -0.38758 0.00137 -0.00037 0.00020 -0.00017 -0.38775 D41 -1.49995 -0.00136 -0.00012 -0.00023 -0.00035 -1.50030 D42 0.00438 0.00023 0.00018 -0.00012 0.00006 0.00444 D43 2.91555 0.00129 -0.00023 0.00004 -0.00019 2.91537 D44 -0.11007 0.00009 0.00032 0.00005 0.00037 -0.10970 D45 1.60220 -0.00007 0.00003 -0.00017 -0.00014 1.60206 D46 -1.75132 0.00092 -0.00033 0.00000 -0.00033 -1.75165 D47 0.09922 -0.00007 0.00091 0.00008 0.00099 0.10020 D48 -1.65408 0.00053 -0.00030 0.00003 -0.00026 -1.65434 D49 1.73723 -0.00081 -0.00012 -0.00012 -0.00024 1.73700 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-1.578350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453657 1.196699 1.809376 2 1 0 -1.699211 1.827978 2.260404 3 1 0 -3.353553 1.722241 1.519619 4 6 0 -2.375675 -0.151797 1.833353 5 1 0 -3.219170 -0.784437 1.586486 6 1 0 -1.561748 -0.672048 2.323653 7 6 0 -0.368737 -0.124871 -0.061000 8 6 0 -0.428192 1.319488 -0.105258 9 1 0 0.610016 -0.567821 0.124795 10 1 0 0.511574 1.851029 0.048863 11 6 0 -1.604609 1.983292 -0.149485 12 1 0 -1.664845 3.057318 -0.039503 13 1 0 -2.528720 1.536512 -0.497862 14 6 0 -1.489722 -0.882879 -0.056251 15 1 0 -1.458548 -1.952058 0.107851 16 1 0 -2.440377 -0.536912 -0.448484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082187 0.000000 3 H 1.081650 1.815707 0.000000 4 C 1.350962 2.135295 2.136982 0.000000 5 H 2.135554 3.096636 2.511167 1.082894 0.000000 6 H 2.133588 2.504602 3.096717 1.083297 1.817442 7 C 3.097055 3.312506 3.849585 2.759909 3.357708 8 C 2.789876 2.733205 3.370485 3.116983 3.883047 9 H 3.916304 3.953885 4.785373 3.465054 4.104404 10 H 3.510007 3.127142 4.137501 3.941056 4.819586 11 C 2.275247 2.416741 2.431638 3.014099 3.644273 12 H 2.739066 2.608071 2.658012 3.783026 4.451836 13 H 2.333336 2.895008 2.187482 2.882425 3.195001 14 C 2.955399 3.572047 3.569857 2.211334 2.387314 15 H 3.714849 4.356613 4.368593 2.656957 2.578661 16 H 2.846667 3.671526 3.132266 2.315011 2.192918 6 7 8 9 10 6 H 0.000000 7 C 2.721994 0.000000 8 C 3.339278 1.446260 0.000000 9 H 3.092313 1.090267 2.166273 0.000000 10 H 3.979856 2.165917 1.090619 2.422043 0.000000 11 C 3.628923 2.445314 1.351498 3.389391 2.129569 12 H 4.416255 3.436086 2.133937 4.282946 2.489928 13 H 3.711297 2.759813 2.147895 3.829828 3.105030 14 C 2.390310 1.353221 2.445336 2.130948 3.389762 15 H 2.561026 2.134200 3.436577 2.489048 4.283495 16 H 2.911184 2.147467 2.759150 3.103949 3.829311 11 12 13 14 15 11 C 0.000000 12 H 1.081322 0.000000 13 H 1.083956 1.808100 0.000000 14 C 2.869987 3.944122 2.669829 0.000000 15 H 3.946459 5.015788 3.698956 1.082149 0.000000 16 H 2.671953 3.699622 2.075892 1.085027 1.810010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408298 0.885644 -0.252196 2 1 0 1.085985 1.420932 -1.135773 3 1 0 1.744510 1.524698 0.553123 4 6 0 1.603307 -0.451165 -0.248575 5 1 0 2.129881 -0.956722 0.551294 6 1 0 1.465544 -1.054742 -1.137534 7 6 0 -1.118734 -0.904309 -0.296031 8 6 0 -1.357318 0.522116 -0.303420 9 1 0 -1.596493 -1.483394 -1.086657 10 1 0 -1.998093 0.905093 -1.098520 11 6 0 -0.681320 1.361962 0.511586 12 1 0 -0.748258 2.436894 0.415164 13 1 0 -0.201081 1.043974 1.429853 14 6 0 -0.201958 -1.467680 0.524543 15 1 0 0.074873 -2.510801 0.445116 16 1 0 0.129489 -1.005345 1.448488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161521 3.7068344 2.3721971 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3213062778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000004 -0.000367 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105292054291 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007640963 -0.007043283 0.017535911 2 1 0.000014203 -0.000013460 0.000028520 3 1 0.000008680 -0.000002322 0.000008255 4 6 -0.009632622 0.007937435 0.020473930 5 1 0.000012095 -0.000002522 0.000000895 6 1 -0.000001724 -0.000005843 0.000035237 7 6 -0.000001618 0.000010151 0.000000658 8 6 -0.000014237 0.000001389 0.000007875 9 1 0.000002372 -0.000002627 -0.000002574 10 1 0.000001594 0.000003519 -0.000001611 11 6 0.007649159 0.007062455 -0.017600355 12 1 -0.000007464 -0.000000551 -0.000014996 13 1 -0.000008830 -0.000003800 0.000038839 14 6 0.009637435 -0.007938866 -0.020527616 15 1 -0.000007849 0.000002534 -0.000000779 16 1 -0.000010231 -0.000004208 0.000017810 ------------------------------------------------------------------- Cartesian Forces: Max 0.020527616 RMS 0.006432222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011485719 RMS 0.002155821 Search for a local minimum. Step number 16 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.19D-07 DEPred=-1.58D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.79D-03 DXMaxT set to 2.24D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00328 0.01016 0.01161 0.01874 0.02089 Eigenvalues --- 0.02383 0.02600 0.02814 0.03121 0.03718 Eigenvalues --- 0.04050 0.04201 0.05107 0.07035 0.07258 Eigenvalues --- 0.07861 0.08239 0.09863 0.10638 0.11409 Eigenvalues --- 0.11602 0.12161 0.12651 0.15762 0.16143 Eigenvalues --- 0.18597 0.30096 0.30570 0.33969 0.34123 Eigenvalues --- 0.34300 0.34566 0.35782 0.35886 0.35929 Eigenvalues --- 0.36025 0.41662 0.53800 0.55159 0.74690 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.51528216D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74964 -0.84904 -0.01771 0.19956 -0.08246 Iteration 1 RMS(Cart)= 0.00043179 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04504 0.00006 0.00002 0.00001 0.00004 2.04507 R2 2.04402 -0.00001 0.00001 -0.00004 -0.00003 2.04399 R3 2.55295 -0.00123 0.00003 -0.00002 0.00001 2.55296 R4 4.29959 0.00994 0.00000 0.00000 0.00000 4.29959 R5 4.40937 0.00426 0.00014 -0.00037 -0.00024 4.40912 R6 4.56698 0.00514 0.00074 0.00001 0.00075 4.56773 R7 2.04637 -0.00001 0.00003 -0.00004 -0.00001 2.04637 R8 2.04713 0.00000 0.00002 0.00001 0.00003 2.04717 R9 4.17881 0.01149 0.00000 0.00000 0.00000 4.17882 R10 4.37474 0.00494 -0.00020 -0.00018 -0.00038 4.37435 R11 4.51703 0.00584 -0.00011 0.00010 -0.00001 4.51702 R12 2.73303 0.00123 -0.00003 0.00001 -0.00002 2.73302 R13 2.06031 0.00000 0.00002 0.00000 0.00003 2.06033 R14 2.55722 0.00054 -0.00003 0.00002 -0.00001 2.55721 R15 2.06097 0.00000 0.00004 -0.00001 0.00003 2.06100 R16 2.55396 0.00075 0.00000 -0.00004 -0.00004 2.55392 R17 2.04340 0.00000 0.00002 -0.00001 0.00001 2.04341 R18 2.04838 0.00091 0.00002 -0.00001 0.00001 2.04838 R19 2.04496 0.00000 0.00000 0.00000 0.00001 2.04497 R20 2.05040 0.00083 0.00004 -0.00002 0.00003 2.05043 A1 1.99131 -0.00033 0.00013 -0.00002 0.00011 1.99142 A2 2.13487 0.00039 -0.00013 -0.00004 -0.00016 2.13471 A3 1.92793 -0.00249 0.00043 0.00003 0.00047 1.92839 A4 2.13858 0.00024 -0.00001 0.00006 0.00005 2.13862 A5 1.19994 0.00077 -0.00014 -0.00004 -0.00017 1.19977 A6 1.73633 0.00033 -0.00019 -0.00002 -0.00020 1.73612 A7 1.21236 0.00262 -0.00033 0.00000 -0.00033 1.21202 A8 2.13428 0.00024 -0.00005 0.00007 0.00002 2.13430 A9 2.13031 0.00059 0.00001 -0.00003 -0.00001 2.13030 A10 1.71828 0.00042 0.00044 -0.00001 0.00044 1.71871 A11 1.99090 -0.00040 0.00001 -0.00004 -0.00003 1.99087 A12 1.21999 0.00089 -0.00028 -0.00003 -0.00032 1.21967 A13 1.96841 -0.00295 -0.00014 0.00005 -0.00009 1.96832 A14 1.17490 0.00308 0.00005 -0.00004 0.00001 1.17491 A15 2.03517 -0.00027 0.00000 -0.00001 0.00000 2.03517 A16 2.12406 0.00053 0.00005 0.00001 0.00006 2.12412 A17 2.11237 -0.00025 -0.00005 0.00000 -0.00004 2.11232 A18 2.03419 -0.00036 -0.00001 0.00002 0.00001 2.03420 A19 2.12622 0.00077 0.00007 -0.00002 0.00005 2.12627 A20 2.11215 -0.00040 -0.00005 0.00000 -0.00005 2.11210 A21 1.54067 0.00173 -0.00034 -0.00002 -0.00037 1.54030 A22 1.53102 0.00043 0.00035 0.00016 0.00051 1.53153 A23 1.83446 -0.00311 0.00006 -0.00018 -0.00011 1.83435 A24 2.13295 0.00027 0.00008 -0.00001 0.00007 2.13302 A25 2.15336 -0.00038 0.00016 -0.00001 0.00015 2.15351 A26 1.97642 0.00030 -0.00025 0.00003 -0.00022 1.97620 A27 1.28158 0.00297 -0.00006 0.00017 0.00011 1.28169 A28 1.54984 0.00168 0.00050 0.00006 0.00056 1.55040 A29 1.50778 0.00069 -0.00037 0.00002 -0.00035 1.50743 A30 1.88115 -0.00360 -0.00019 -0.00011 -0.00030 1.88086 A31 2.12952 0.00037 0.00010 -0.00002 0.00008 2.12960 A32 2.14828 -0.00035 0.00015 0.00000 0.00015 2.14843 A33 1.97697 0.00028 -0.00025 0.00003 -0.00022 1.97675 A34 1.23687 0.00345 0.00008 0.00009 0.00017 1.23703 D1 -1.42692 0.00020 0.00017 0.00009 0.00025 -1.42667 D2 1.91513 -0.00140 0.00024 0.00004 0.00027 1.91540 D3 -0.11591 0.00007 0.00020 0.00005 0.00025 -0.11566 D4 2.89756 0.00170 0.00026 0.00009 0.00036 2.89792 D5 0.02159 -0.00020 0.00040 0.00009 0.00049 0.02208 D6 -2.13751 0.00299 0.00020 0.00005 0.00025 -2.13726 D7 -0.02673 0.00003 0.00032 0.00005 0.00037 -0.02636 D8 -2.90270 -0.00187 0.00046 0.00005 0.00051 -2.90220 D9 1.22139 0.00132 0.00026 0.00000 0.00026 1.22166 D10 -1.26201 -0.00108 0.00060 0.00011 0.00071 -1.26130 D11 2.14520 -0.00298 0.00073 0.00011 0.00084 2.14605 D12 -0.01389 0.00021 0.00054 0.00006 0.00060 -0.01329 D13 0.25467 0.00005 -0.00044 -0.00013 -0.00057 0.25410 D14 2.15374 0.00059 -0.00046 -0.00017 -0.00062 2.15312 D15 -2.01177 0.00069 -0.00040 -0.00010 -0.00050 -2.01227 D16 -1.92357 0.00033 -0.00054 -0.00010 -0.00064 -1.92421 D17 2.22446 0.00020 -0.00062 -0.00008 -0.00070 2.22376 D18 0.24401 0.00000 -0.00046 -0.00015 -0.00061 0.24340 D19 -1.93261 0.00159 -0.00002 0.00002 -0.00001 -1.93262 D20 1.45450 -0.00024 0.00011 0.00000 0.00011 1.45461 D21 0.10616 -0.00005 0.00048 0.00003 0.00052 0.10668 D22 2.04104 -0.00074 -0.00082 -0.00007 -0.00089 2.04015 D23 -2.12373 -0.00067 -0.00101 0.00000 -0.00100 -2.12473 D24 -0.22999 -0.00011 -0.00105 -0.00007 -0.00112 -0.23111 D25 1.95262 -0.00052 -0.00069 -0.00005 -0.00074 1.95188 D26 -2.19810 -0.00034 -0.00061 -0.00008 -0.00069 -2.19879 D27 -0.22068 -0.00007 -0.00100 -0.00005 -0.00105 -0.22174 D28 0.00203 0.00011 0.00009 0.00004 0.00013 0.00216 D29 -2.98486 0.00004 0.00002 0.00002 0.00004 -2.98482 D30 2.98215 0.00012 0.00015 0.00009 0.00024 2.98239 D31 -0.00475 0.00005 0.00008 0.00007 0.00015 -0.00460 D32 -1.51452 0.00175 0.00001 -0.00003 -0.00002 -1.51454 D33 -2.99782 -0.00010 0.00015 -0.00010 0.00005 -2.99777 D34 0.41484 -0.00153 0.00016 -0.00012 0.00004 0.41488 D35 1.45852 0.00177 0.00008 0.00002 0.00009 1.45862 D36 -0.02478 -0.00008 0.00021 -0.00005 0.00016 -0.02462 D37 -2.89530 -0.00151 0.00023 -0.00008 0.00015 -2.89515 D38 1.47977 -0.00128 -0.00015 -0.00007 -0.00023 1.47954 D39 2.98451 0.00031 0.00004 0.00010 0.00014 2.98465 D40 -0.38775 0.00138 -0.00003 0.00016 0.00013 -0.38762 D41 -1.50030 -0.00136 -0.00023 -0.00010 -0.00033 -1.50062 D42 0.00444 0.00023 -0.00004 0.00008 0.00004 0.00448 D43 2.91537 0.00130 -0.00010 0.00014 0.00003 2.91540 D44 -0.10970 0.00009 0.00022 0.00006 0.00028 -0.10942 D45 1.60206 -0.00007 -0.00011 -0.00009 -0.00020 1.60185 D46 -1.75165 0.00092 -0.00013 -0.00005 -0.00018 -1.75183 D47 0.10020 -0.00007 0.00045 0.00002 0.00048 0.10068 D48 -1.65434 0.00054 -0.00011 0.00003 -0.00009 -1.65443 D49 1.73700 -0.00081 -0.00015 0.00001 -0.00014 1.73686 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001638 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-1.048720D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0816 -DE/DX = 0.0 ! ! R3 R(1,4) 1.351 -DE/DX = -0.0012 ! ! R4 R(1,11) 2.2752 -DE/DX = 0.0099 ! ! R5 R(1,13) 2.3333 -DE/DX = 0.0043 ! ! R6 R(2,11) 2.4167 -DE/DX = 0.0051 ! ! R7 R(4,5) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,14) 2.2113 -DE/DX = 0.0115 ! ! R10 R(4,16) 2.315 -DE/DX = 0.0049 ! ! R11 R(6,14) 2.3903 -DE/DX = 0.0058 ! ! R12 R(7,8) 1.4463 -DE/DX = 0.0012 ! ! R13 R(7,9) 1.0903 -DE/DX = 0.0 ! ! R14 R(7,14) 1.3532 -DE/DX = 0.0005 ! ! R15 R(8,10) 1.0906 -DE/DX = 0.0 ! ! R16 R(8,11) 1.3515 -DE/DX = 0.0007 ! ! R17 R(11,12) 1.0813 -DE/DX = 0.0 ! ! R18 R(11,13) 1.084 -DE/DX = 0.0009 ! ! R19 R(14,15) 1.0821 -DE/DX = 0.0 ! ! R20 R(14,16) 1.085 -DE/DX = 0.0008 ! ! A1 A(2,1,3) 114.0935 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 122.319 -DE/DX = 0.0004 ! ! A3 A(2,1,13) 110.462 -DE/DX = -0.0025 ! ! A4 A(3,1,4) 122.5314 -DE/DX = 0.0002 ! ! A5 A(3,1,13) 68.7516 -DE/DX = 0.0008 ! ! A6 A(4,1,13) 99.4841 -DE/DX = 0.0003 ! ! A7 A(1,2,11) 69.4628 -DE/DX = 0.0026 ! ! A8 A(1,4,5) 122.2854 -DE/DX = 0.0002 ! ! A9 A(1,4,6) 122.0578 -DE/DX = 0.0006 ! ! A10 A(1,4,16) 98.4499 -DE/DX = 0.0004 ! ! A11 A(5,4,6) 114.07 -DE/DX = -0.0004 ! ! A12 A(5,4,16) 69.9 -DE/DX = 0.0009 ! ! A13 A(6,4,16) 112.7817 -DE/DX = -0.0029 ! ! A14 A(4,6,14) 67.3171 -DE/DX = 0.0031 ! ! A15 A(8,7,9) 116.6066 -DE/DX = -0.0003 ! ! A16 A(8,7,14) 121.6997 -DE/DX = 0.0005 ! ! A17 A(9,7,14) 121.0296 -DE/DX = -0.0002 ! ! A18 A(7,8,10) 116.5505 -DE/DX = -0.0004 ! ! A19 A(7,8,11) 121.8233 -DE/DX = 0.0008 ! ! A20 A(10,8,11) 121.0174 -DE/DX = -0.0004 ! ! A21 A(2,11,8) 88.2738 -DE/DX = 0.0017 ! ! A22 A(2,11,12) 87.7207 -DE/DX = 0.0004 ! ! A23 A(2,11,13) 105.107 -DE/DX = -0.0031 ! ! A24 A(8,11,12) 122.209 -DE/DX = 0.0003 ! ! A25 A(8,11,13) 123.3783 -DE/DX = -0.0004 ! ! A26 A(12,11,13) 113.2405 -DE/DX = 0.0003 ! ! A27 A(1,13,11) 73.4293 -DE/DX = 0.003 ! ! A28 A(6,14,7) 88.7995 -DE/DX = 0.0017 ! ! A29 A(6,14,15) 86.3896 -DE/DX = 0.0007 ! ! A30 A(6,14,16) 107.7821 -DE/DX = -0.0036 ! ! A31 A(7,14,15) 122.0126 -DE/DX = 0.0004 ! ! A32 A(7,14,16) 123.0874 -DE/DX = -0.0004 ! ! A33 A(15,14,16) 113.2718 -DE/DX = 0.0003 ! ! A34 A(4,16,14) 70.8672 -DE/DX = 0.0034 ! ! D1 D(3,1,2,11) -81.7565 -DE/DX = 0.0002 ! ! D2 D(4,1,2,11) 109.7288 -DE/DX = -0.0014 ! ! D3 D(13,1,2,11) -6.6412 -DE/DX = 0.0001 ! ! D4 D(2,1,4,5) 166.0179 -DE/DX = 0.0017 ! ! D5 D(2,1,4,6) 1.2368 -DE/DX = -0.0002 ! ! D6 D(2,1,4,16) -122.4701 -DE/DX = 0.003 ! ! D7 D(3,1,4,5) -1.5315 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -166.3127 -DE/DX = -0.0019 ! ! D9 D(3,1,4,16) 69.9805 -DE/DX = 0.0013 ! ! D10 D(13,1,4,5) -72.3077 -DE/DX = -0.0011 ! ! D11 D(13,1,4,6) 122.9111 -DE/DX = -0.003 ! ! D12 D(13,1,4,16) -0.7957 -DE/DX = 0.0002 ! ! D13 D(2,1,13,11) 14.5916 -DE/DX = 0.0 ! ! D14 D(3,1,13,11) 123.4004 -DE/DX = 0.0006 ! ! D15 D(4,1,13,11) -115.2659 -DE/DX = 0.0007 ! ! D16 D(1,2,11,8) -110.2123 -DE/DX = 0.0003 ! ! D17 D(1,2,11,12) 127.4524 -DE/DX = 0.0002 ! ! D18 D(1,2,11,13) 13.9807 -DE/DX = 0.0 ! ! D19 D(1,4,6,14) -110.7305 -DE/DX = 0.0016 ! ! D20 D(5,4,6,14) 83.3365 -DE/DX = -0.0002 ! ! D21 D(16,4,6,14) 6.0825 -DE/DX = -0.0001 ! ! D22 D(1,4,16,14) 116.9429 -DE/DX = -0.0007 ! ! D23 D(5,4,16,14) -121.6808 -DE/DX = -0.0007 ! ! D24 D(6,4,16,14) -13.1774 -DE/DX = -0.0001 ! ! D25 D(4,6,14,7) 111.8771 -DE/DX = -0.0005 ! ! D26 D(4,6,14,15) -125.9417 -DE/DX = -0.0003 ! ! D27 D(4,6,14,16) -12.6443 -DE/DX = -0.0001 ! ! D28 D(9,7,8,10) 0.1165 -DE/DX = 0.0001 ! ! D29 D(9,7,8,11) -171.0201 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) 170.8645 -DE/DX = 0.0001 ! ! D31 D(14,7,8,11) -0.2722 -DE/DX = 0.0001 ! ! D32 D(8,7,14,6) -86.7755 -DE/DX = 0.0018 ! ! D33 D(8,7,14,15) -171.7624 -DE/DX = -0.0001 ! ! D34 D(8,7,14,16) 23.7689 -DE/DX = -0.0015 ! ! D35 D(9,7,14,6) 83.5671 -DE/DX = 0.0018 ! ! D36 D(9,7,14,15) -1.4199 -DE/DX = -0.0001 ! ! D37 D(9,7,14,16) -165.8886 -DE/DX = -0.0015 ! ! D38 D(7,8,11,2) 84.7844 -DE/DX = -0.0013 ! ! D39 D(7,8,11,12) 170.9996 -DE/DX = 0.0003 ! ! D40 D(7,8,11,13) -22.2166 -DE/DX = 0.0014 ! ! D41 D(10,8,11,2) -85.9607 -DE/DX = -0.0014 ! ! D42 D(10,8,11,12) 0.2544 -DE/DX = 0.0002 ! ! D43 D(10,8,11,13) 167.0383 -DE/DX = 0.0013 ! ! D44 D(2,11,13,1) -6.2851 -DE/DX = 0.0001 ! ! D45 D(8,11,13,1) 91.7911 -DE/DX = -0.0001 ! ! D46 D(12,11,13,1) -100.362 -DE/DX = 0.0009 ! ! D47 D(6,14,16,4) 5.7412 -DE/DX = -0.0001 ! ! D48 D(7,14,16,4) -94.7867 -DE/DX = 0.0005 ! ! D49 D(15,14,16,4) 99.5225 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453657 1.196699 1.809376 2 1 0 -1.699211 1.827978 2.260404 3 1 0 -3.353553 1.722241 1.519619 4 6 0 -2.375675 -0.151797 1.833353 5 1 0 -3.219170 -0.784437 1.586486 6 1 0 -1.561748 -0.672048 2.323653 7 6 0 -0.368737 -0.124871 -0.061000 8 6 0 -0.428192 1.319488 -0.105258 9 1 0 0.610016 -0.567821 0.124795 10 1 0 0.511574 1.851029 0.048863 11 6 0 -1.604609 1.983292 -0.149485 12 1 0 -1.664845 3.057318 -0.039503 13 1 0 -2.528720 1.536512 -0.497862 14 6 0 -1.489722 -0.882879 -0.056251 15 1 0 -1.458548 -1.952058 0.107851 16 1 0 -2.440377 -0.536912 -0.448484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082187 0.000000 3 H 1.081650 1.815707 0.000000 4 C 1.350962 2.135295 2.136982 0.000000 5 H 2.135554 3.096636 2.511167 1.082894 0.000000 6 H 2.133588 2.504602 3.096717 1.083297 1.817442 7 C 3.097055 3.312506 3.849585 2.759909 3.357708 8 C 2.789876 2.733205 3.370485 3.116983 3.883047 9 H 3.916304 3.953885 4.785373 3.465054 4.104404 10 H 3.510007 3.127142 4.137501 3.941056 4.819586 11 C 2.275247 2.416741 2.431638 3.014099 3.644273 12 H 2.739066 2.608071 2.658012 3.783026 4.451836 13 H 2.333336 2.895008 2.187482 2.882425 3.195001 14 C 2.955399 3.572047 3.569857 2.211334 2.387314 15 H 3.714849 4.356613 4.368593 2.656957 2.578661 16 H 2.846667 3.671526 3.132266 2.315011 2.192918 6 7 8 9 10 6 H 0.000000 7 C 2.721994 0.000000 8 C 3.339278 1.446260 0.000000 9 H 3.092313 1.090267 2.166273 0.000000 10 H 3.979856 2.165917 1.090619 2.422043 0.000000 11 C 3.628923 2.445314 1.351498 3.389391 2.129569 12 H 4.416255 3.436086 2.133937 4.282946 2.489928 13 H 3.711297 2.759813 2.147895 3.829828 3.105030 14 C 2.390310 1.353221 2.445336 2.130948 3.389762 15 H 2.561026 2.134200 3.436577 2.489048 4.283495 16 H 2.911184 2.147467 2.759150 3.103949 3.829311 11 12 13 14 15 11 C 0.000000 12 H 1.081322 0.000000 13 H 1.083956 1.808100 0.000000 14 C 2.869987 3.944122 2.669829 0.000000 15 H 3.946459 5.015788 3.698956 1.082149 0.000000 16 H 2.671953 3.699622 2.075892 1.085027 1.810010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408298 0.885644 -0.252196 2 1 0 1.085985 1.420932 -1.135773 3 1 0 1.744510 1.524698 0.553123 4 6 0 1.603307 -0.451165 -0.248575 5 1 0 2.129881 -0.956722 0.551294 6 1 0 1.465544 -1.054742 -1.137534 7 6 0 -1.118734 -0.904309 -0.296031 8 6 0 -1.357318 0.522116 -0.303420 9 1 0 -1.596493 -1.483394 -1.086657 10 1 0 -1.998093 0.905093 -1.098520 11 6 0 -0.681320 1.361962 0.511586 12 1 0 -0.748258 2.436894 0.415164 13 1 0 -0.201081 1.043974 1.429853 14 6 0 -0.201958 -1.467680 0.524543 15 1 0 0.074873 -2.510801 0.445116 16 1 0 0.129489 -1.005345 1.448488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161521 3.7068344 2.3721971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 Alpha occ. eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 Alpha occ. eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 Alpha occ. eigenvalues -- -0.34116 -0.33381 Alpha virt. eigenvalues -- 0.01598 0.04057 0.09044 0.17459 0.19493 Alpha virt. eigenvalues -- 0.20980 0.21612 0.21716 0.21994 0.22098 Alpha virt. eigenvalues -- 0.22904 0.23570 0.23769 0.23839 0.24659 Alpha virt. eigenvalues -- 0.24682 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 1 1 C 1S 0.26971 0.50830 -0.13642 -0.12144 -0.41020 2 1PX -0.03143 0.05576 0.03076 -0.05148 0.02567 3 1PY -0.07252 -0.15317 -0.05462 0.06146 -0.29172 4 1PZ 0.01158 -0.00155 -0.00699 0.05291 -0.00340 5 2 H 1S 0.11642 0.18858 -0.08688 -0.05353 -0.27787 6 3 H 1S 0.11133 0.20119 -0.08433 -0.01373 -0.29534 7 4 C 1S 0.27526 0.52220 0.05695 -0.10210 0.41120 8 1PX -0.05212 0.00935 -0.01902 -0.03100 0.06659 9 1PY 0.05650 0.15265 -0.08855 -0.08738 -0.28414 10 1PZ 0.01198 -0.00167 0.00984 0.05561 0.00101 11 5 H 1S 0.11431 0.21148 0.05288 -0.00034 0.29440 12 6 H 1S 0.11938 0.19896 0.05666 -0.04226 0.27794 13 7 C 1S 0.42280 -0.26704 0.31865 -0.28525 -0.16246 14 1PX 0.07733 0.02672 0.11344 0.17804 -0.00275 15 1PY 0.06899 -0.06456 -0.18921 -0.17461 0.10936 16 1PZ 0.06528 -0.01257 0.07373 0.18582 -0.01361 17 8 C 1S 0.41876 -0.30836 -0.28829 -0.27721 0.17269 18 1PX 0.09334 -0.00360 -0.04694 0.11084 -0.04140 19 1PY -0.04276 0.03932 -0.22250 0.23032 0.09775 20 1PZ 0.06490 -0.02308 -0.07077 0.18476 -0.00223 21 9 H 1S 0.14114 -0.10721 0.14372 -0.19828 -0.10163 22 10 H 1S 0.13948 -0.12544 -0.13053 -0.19394 0.11405 23 11 C 1S 0.34704 -0.14466 -0.46452 0.36348 0.01896 24 1PX -0.02431 0.09609 0.05209 0.05584 -0.14105 25 1PY -0.10637 0.05979 0.00819 0.09746 -0.04733 26 1PZ -0.06206 0.04804 0.06652 0.11982 -0.06790 27 12 H 1S 0.11843 -0.04208 -0.21773 0.21610 -0.01573 28 13 H 1S 0.16124 -0.02335 -0.17106 0.23386 -0.05990 29 14 C 1S 0.35771 -0.07541 0.47478 0.35810 -0.03455 30 1PX -0.05601 0.10833 -0.06585 0.08746 0.15159 31 1PY 0.09176 -0.02469 -0.01043 -0.07329 -0.00336 32 1PZ -0.06408 0.03728 -0.07029 0.12446 0.05688 33 15 H 1S 0.12376 -0.00951 0.22092 0.21431 0.01244 34 16 H 1S 0.16547 0.00192 0.16964 0.23365 0.04303 6 7 8 9 10 O O O O O Eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 1 1 C 1S -0.14033 -0.02372 -0.00482 0.02441 -0.00720 2 1PX -0.00522 0.00458 0.17743 0.15512 -0.00392 3 1PY -0.10148 -0.07054 0.06916 -0.18974 0.55736 4 1PZ 0.02970 0.13042 0.44072 0.20763 0.05239 5 2 H 1S -0.11425 -0.11161 -0.24746 -0.20071 0.17076 6 3 H 1S -0.08049 0.02412 0.28146 0.05713 0.26190 7 4 C 1S 0.14381 -0.00923 -0.00396 0.02437 -0.01143 8 1PX 0.03600 -0.01212 0.19195 0.09185 0.16098 9 1PY -0.09154 0.06080 -0.01359 0.22690 -0.53378 10 1PZ -0.04880 0.12950 0.44208 0.20314 0.03872 11 5 H 1S 0.07218 0.03313 0.28363 0.05572 0.25235 12 6 H 1S 0.12479 -0.10257 -0.24814 -0.19766 0.18005 13 7 C 1S 0.27998 0.00862 0.02704 0.01821 0.00281 14 1PX -0.04295 0.07366 -0.19340 0.20141 0.10672 15 1PY -0.16971 0.32274 0.00476 -0.25034 0.01124 16 1PZ -0.12366 0.22758 -0.14512 0.19605 0.01346 17 8 C 1S -0.27950 0.00196 0.01851 0.01366 0.02346 18 1PX 0.09475 0.17640 -0.17504 0.10692 0.16170 19 1PY -0.13827 -0.28164 -0.07255 0.30265 0.02924 20 1PZ 0.11825 0.23452 -0.13986 0.19141 0.09808 21 9 H 1S 0.25793 -0.23663 0.14138 -0.06503 -0.04717 22 10 H 1S -0.25246 -0.24321 0.13180 -0.06660 -0.10397 23 11 C 1S 0.24412 -0.05782 -0.00413 0.00329 -0.02423 24 1PX 0.13862 0.08833 0.06422 -0.24710 -0.00360 25 1PY 0.15301 -0.33933 0.11408 -0.08906 -0.15688 26 1PZ 0.24761 0.15614 0.14561 -0.29064 -0.14202 27 12 H 1S 0.19775 -0.25970 0.06406 -0.03955 -0.11292 28 13 H 1S 0.24073 0.15437 0.10112 -0.23552 -0.07143 29 14 C 1S -0.24245 -0.06481 -0.01108 0.00325 -0.04442 30 1PX -0.17548 -0.02960 0.09420 -0.26362 0.00427 31 1PY 0.08836 0.35723 -0.08262 0.01389 -0.03258 32 1PZ -0.25741 0.14631 0.14432 -0.28812 -0.17961 33 15 H 1S -0.19017 -0.26745 0.05854 -0.04878 0.01580 34 16 H 1S -0.24670 0.14988 0.09683 -0.22937 -0.13970 11 12 13 14 15 O O O O O Eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 1 1 C 1S -0.01394 0.00683 -0.02189 0.00877 -0.00481 2 1PX 0.00152 -0.07603 -0.28500 0.14557 -0.16762 3 1PY 0.10983 0.00131 -0.10312 -0.03157 -0.03039 4 1PZ -0.02315 -0.24551 0.16799 -0.03965 -0.40056 5 2 H 1S 0.05531 0.18485 -0.07364 -0.01569 0.29443 6 3 H 1S 0.02917 -0.17122 -0.02876 -0.00246 -0.30561 7 4 C 1S 0.01015 -0.00509 -0.02247 0.00477 0.00461 8 1PX 0.02382 0.10001 -0.30474 0.13937 0.16874 9 1PY -0.10728 0.01452 0.01888 0.07458 0.02285 10 1PZ 0.03812 0.22449 0.19270 -0.02064 0.40115 11 5 H 1S 0.06886 0.17362 -0.01940 0.01293 0.30559 12 6 H 1S 0.01659 -0.17109 -0.09565 -0.03095 -0.29632 13 7 C 1S 0.05564 0.07789 -0.01905 0.05041 -0.02130 14 1PX 0.17962 -0.24383 0.30420 -0.06658 0.10626 15 1PY 0.04579 -0.06175 0.16662 0.41577 -0.00547 16 1PZ 0.23077 -0.20572 -0.29358 0.16844 0.12156 17 8 C 1S -0.05121 -0.07518 -0.02242 0.05168 0.01966 18 1PX -0.13026 0.22755 0.35945 0.06759 -0.10191 19 1PY -0.01327 0.02528 -0.05813 -0.41450 -0.01403 20 1PZ -0.21999 0.22859 -0.26683 0.15968 -0.12789 21 9 H 1S -0.16802 0.27998 -0.02076 -0.23533 -0.12901 22 10 H 1S 0.14151 -0.28072 -0.04570 -0.22462 0.14217 23 11 C 1S -0.05622 0.04054 -0.00005 0.00618 -0.00043 24 1PX -0.00212 -0.15093 0.28552 -0.09072 0.12285 25 1PY 0.47268 0.04432 0.06640 0.30880 -0.06229 26 1PZ -0.10639 -0.30566 -0.25073 -0.05993 0.19210 27 12 H 1S 0.32518 0.08740 0.05635 0.26855 -0.07096 28 13 H 1S -0.17678 -0.23609 -0.07442 -0.17190 0.16516 29 14 C 1S 0.04328 -0.04105 -0.00182 0.00680 0.00015 30 1PX -0.15079 0.10419 0.31420 0.00170 -0.09817 31 1PY 0.46928 0.09022 0.03318 -0.33079 -0.08120 32 1PZ 0.04082 0.32052 -0.23494 -0.06496 -0.19015 33 15 H 1S -0.34127 -0.09008 0.05152 0.27423 0.05457 34 16 H 1S 0.14019 0.23763 -0.06289 -0.18162 -0.15812 16 17 18 19 20 O O V V V Eigenvalues -- -0.34116 -0.33381 0.01598 0.04057 0.09044 1 1 C 1S -0.06575 0.01022 -0.02638 0.03385 -0.03323 2 1PX 0.42551 0.36285 0.17867 -0.53361 0.32470 3 1PY -0.02032 0.04802 -0.00083 -0.04057 0.01933 4 1PZ -0.14058 -0.16605 -0.07269 0.20825 -0.13135 5 2 H 1S -0.05489 0.03909 -0.02530 -0.02388 -0.00175 6 3 H 1S -0.02590 0.01382 -0.02981 -0.03134 -0.00293 7 4 C 1S -0.03437 -0.06498 -0.02011 -0.04640 0.04007 8 1PX 0.51217 0.12963 0.05795 0.53855 -0.32741 9 1PY 0.13090 0.08337 0.02918 0.12786 -0.08102 10 1PZ -0.21610 -0.02743 -0.02872 -0.21722 0.13786 11 5 H 1S -0.00331 -0.03326 -0.03983 0.03004 0.00535 12 6 H 1S 0.00569 -0.06759 -0.03227 0.02184 0.00379 13 7 C 1S -0.00496 -0.00278 0.00639 -0.01398 -0.04888 14 1PX 0.12649 0.36811 -0.30752 0.26278 0.33968 15 1PY 0.00636 0.09150 -0.09584 0.03925 0.05544 16 1PZ -0.08222 -0.34544 0.26000 -0.20383 -0.29958 17 8 C 1S -0.00401 -0.00188 0.00473 0.01442 0.04743 18 1PX 0.37866 -0.12420 -0.28177 -0.31376 -0.33533 19 1PY 0.04598 0.00626 -0.00074 -0.04697 -0.05677 20 1PZ -0.33112 0.13511 0.22884 0.24736 0.29383 21 9 H 1S -0.00361 0.04048 0.02180 0.00920 0.00384 22 10 H 1S 0.03285 -0.02678 0.02251 -0.00438 -0.00550 23 11 C 1S 0.05859 -0.00970 0.04588 -0.00997 0.02770 24 1PX 0.33509 -0.37080 0.47584 0.13349 0.34053 25 1PY -0.06639 0.02370 -0.03285 0.00283 -0.01873 26 1PZ -0.14276 0.25499 -0.29917 -0.09714 -0.19182 27 12 H 1S -0.03472 0.01542 -0.00462 0.00298 0.01643 28 13 H 1S 0.08116 0.02332 -0.00766 -0.05019 -0.01258 29 14 C 1S 0.02747 0.06111 0.04917 0.01721 -0.03390 30 1PX -0.11505 0.42759 0.44834 -0.04115 -0.33553 31 1PY -0.01990 0.21166 0.18260 -0.00517 -0.13281 32 1PZ 0.12898 -0.25227 -0.30328 0.03568 0.20098 33 15 H 1S -0.00327 -0.03410 -0.00653 0.00147 -0.01710 34 16 H 1S 0.07058 0.05304 -0.01887 0.05265 0.01246 21 22 23 24 25 V V V V V Eigenvalues -- 0.17459 0.19493 0.20980 0.21612 0.21716 1 1 C 1S -0.00495 0.00940 -0.02322 -0.09704 -0.02190 2 1PX -0.00189 -0.00426 -0.15413 -0.03296 0.01124 3 1PY 0.00435 0.00689 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12 H 1S 0.06071 0.06260 -0.33275 0.46595 0.05544 28 13 H 1S -0.19443 -0.27895 -0.33740 0.03707 0.05555 29 14 C 1S 0.19368 -0.13106 0.43559 0.18703 0.04601 30 1PX -0.25640 -0.00911 0.07128 0.08024 0.00052 31 1PY 0.03847 -0.14706 -0.10481 -0.35722 -0.03458 32 1PZ -0.34372 -0.12344 0.13176 -0.04188 0.00842 33 15 H 1S -0.08574 -0.04429 -0.38723 -0.43896 -0.04216 34 16 H 1S 0.20813 0.28618 -0.34348 0.01095 -0.01961 31 32 33 34 V V V V Eigenvalues -- 0.23839 0.24659 0.24682 0.24892 1 1 C 1S -0.02193 -0.12770 -0.37588 0.09900 2 1PX 0.00582 -0.12449 0.11030 0.00132 3 1PY -0.02892 -0.21005 -0.20159 0.03264 4 1PZ -0.00202 -0.34806 0.29616 0.01909 5 2 H 1S 0.02377 -0.11551 0.56573 -0.06915 6 3 H 1S 0.02598 0.43264 0.11883 -0.10733 7 4 C 1S -0.04542 -0.30216 -0.20612 -0.05484 8 1PX -0.00500 0.09348 -0.15498 -0.00115 9 1PY 0.01955 0.16459 0.21999 -0.00310 10 1PZ -0.00001 0.38048 -0.23420 -0.02127 11 5 H 1S 0.03856 -0.02160 0.41827 0.06261 12 6 H 1S 0.03577 0.55321 0.04585 0.02548 13 7 C 1S -0.31354 0.01339 -0.00057 0.03093 14 1PX 0.01202 -0.02855 -0.03548 -0.17527 15 1PY 0.23607 -0.00588 -0.01532 -0.07483 16 1PZ 0.11044 -0.02626 -0.03528 -0.25301 17 8 C 1S -0.30016 -0.00739 0.00630 -0.02950 18 1PX 0.09136 -0.01100 -0.01304 0.19727 19 1PY -0.24854 0.00411 -0.00365 -0.00871 20 1PZ 0.11061 -0.00442 -0.00208 0.26054 21 9 H 1S 0.37499 -0.03907 -0.03818 -0.24834 22 10 H 1S 0.37461 -0.00325 -0.01364 0.25391 23 11 C 1S 0.12331 0.03484 0.04628 -0.34047 24 1PX -0.17372 0.01583 0.02701 -0.06542 25 1PY 0.12770 -0.01120 -0.00261 0.10028 26 1PZ -0.24964 0.01906 0.03152 -0.16424 27 12 H 1S -0.22811 -0.01251 -0.03211 0.11200 28 13 H 1S 0.18335 -0.05169 -0.06613 0.41273 29 14 C 1S 0.09638 0.06695 0.08447 0.31367 30 1PX -0.12625 0.02385 0.02022 0.01815 31 1PY -0.13866 0.01616 0.02790 0.11112 32 1PZ -0.23739 0.03889 0.04211 0.15229 33 15 H 1S -0.17492 -0.03874 -0.03620 -0.09800 34 16 H 1S 0.17700 -0.08620 -0.10924 -0.38115 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11781 2 1PX -0.00302 1.02596 3 1PY 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86158 7 4 C 1S 0.00000 1.11760 8 1PX 0.00000 0.00000 1.02330 9 1PY 0.00000 0.00000 0.00000 1.02723 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11694 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86145 12 6 H 1S 0.00000 0.85460 13 7 C 1S 0.00000 0.00000 1.10290 14 1PX 0.00000 0.00000 0.00000 0.99877 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99587 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04467 17 8 C 1S 0.00000 1.10255 18 1PX 0.00000 0.00000 1.00990 19 1PY 0.00000 0.00000 0.00000 0.98000 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04058 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86282 22 10 H 1S 0.00000 0.86346 23 11 C 1S 0.00000 0.00000 1.12308 24 1PX 0.00000 0.00000 0.00000 1.01033 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08963 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.06919 27 12 H 1S 0.00000 0.86054 28 13 H 1S 0.00000 0.00000 0.84630 29 14 C 1S 0.00000 0.00000 0.00000 1.12335 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.09740 32 1PZ 0.00000 1.06639 33 15 H 1S 0.00000 0.00000 0.86126 34 16 H 1S 0.00000 0.00000 0.00000 0.84660 Gross orbital populations: 1 1 1 C 1S 1.11781 2 1PX 1.02596 3 1PY 1.02926 4 1PZ 1.11873 5 2 H 1S 0.85412 6 3 H 1S 0.86158 7 4 C 1S 1.11760 8 1PX 1.02330 9 1PY 1.02723 10 1PZ 1.11694 11 5 H 1S 0.86145 12 6 H 1S 0.85460 13 7 C 1S 1.10290 14 1PX 0.99877 15 1PY 0.99587 16 1PZ 1.04467 17 8 C 1S 1.10255 18 1PX 1.00990 19 1PY 0.98000 20 1PZ 1.04058 21 9 H 1S 0.86282 22 10 H 1S 0.86346 23 11 C 1S 1.12308 24 1PX 1.01033 25 1PY 1.08963 26 1PZ 1.06919 27 12 H 1S 0.86054 28 13 H 1S 0.84630 29 14 C 1S 1.12335 30 1PX 0.99582 31 1PY 1.09740 32 1PZ 1.06639 33 15 H 1S 0.86126 34 16 H 1S 0.84660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291759 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861583 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854604 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142216 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.133032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862815 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.292226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860537 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.846300 0.000000 0.000000 0.000000 14 C 0.000000 4.282958 0.000000 0.000000 15 H 0.000000 0.000000 0.861262 0.000000 16 H 0.000000 0.000000 0.000000 0.846596 Mulliken charges: 1 1 C -0.291759 2 H 0.145877 3 H 0.138417 4 C -0.285076 5 H 0.138549 6 H 0.145396 7 C -0.142216 8 C -0.133032 9 H 0.137185 10 H 0.136539 11 C -0.292226 12 H 0.139463 13 H 0.153700 14 C -0.282958 15 H 0.138738 16 H 0.153404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007466 4 C -0.001131 7 C -0.005032 8 C 0.003508 11 C 0.000937 14 C 0.009183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2532 Y= -0.0028 Z= 0.1187 Tot= 0.2797 N-N= 1.433213062778D+02 E-N=-2.446117030881D+02 KE=-2.101799239838D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057508 -1.071530 2 O -0.959726 -0.975812 3 O -0.934511 -0.943427 4 O -0.805341 -0.816170 5 O -0.752481 -0.778845 6 O -0.661881 -0.682113 7 O -0.620692 -0.611473 8 O -0.588487 -0.585816 9 O -0.538447 -0.503007 10 O -0.516236 -0.491887 11 O -0.508860 -0.504290 12 O -0.460507 -0.478768 13 O -0.453162 -0.445227 14 O -0.439085 -0.446783 15 O -0.429274 -0.460351 16 O -0.341157 -0.358412 17 O -0.333812 -0.355087 18 V 0.015979 -0.263474 19 V 0.040570 -0.251205 20 V 0.090436 -0.220356 21 V 0.174592 -0.177230 22 V 0.194930 -0.203586 23 V 0.209795 -0.237595 24 V 0.216119 -0.165608 25 V 0.217157 -0.194541 26 V 0.219941 -0.164559 27 V 0.220981 -0.237824 28 V 0.229044 -0.244472 29 V 0.235704 -0.196733 30 V 0.237693 -0.232588 31 V 0.238387 -0.202285 32 V 0.246591 -0.208955 33 V 0.246817 -0.217672 34 V 0.248918 -0.209385 Total kinetic energy from orbitals=-2.101799239838D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C6H10|MPG15|19-Feb-2018|0 ||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafin e pop=full gfprint||ts_opt_1||0,1|C,-2.4536568584,1.1966994334,1.80937 62969|H,-1.6992105141,1.8279781628,2.2604042509|H,-3.3535531777,1.7222 40582,1.5196187463|C,-2.3756749676,-0.151796872,1.8333527262|H,-3.2191 701055,-0.7844365602,1.586485743|H,-1.5617484705,-0.6720483791,2.32365 33144|C,-0.3687366894,-0.1248713501,-0.0609998444|C,-0.4281922802,1.31 94878573,-0.105258221|H,0.6100164179,-0.567821165,0.1247954799|H,0.511 5736377,1.8510290409,0.0488626543|C,-1.6046087212,1.9832919108,-0.1494 85003|H,-1.6648451481,3.0573181424,-0.0395032743|H,-2.528719548,1.5365 118291,-0.4978623461|C,-1.4897220418,-0.882878857,-0.0562511071|H,-1.4 585480142,-1.9520583436,0.1078509135|H,-2.4403766488,-0.5369118217,-0. 4484836096||Version=EM64W-G09RevD.01|State=1-A|HF=0.1052921|RMSD=4.847 e-009|RMSF=6.432e-003|Dipole=-0.1019453,-0.0208864,0.0357593|PG=C01 [X (C6H10)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:29:01 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" -------- ts_opt_1 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4536568584,1.1966994334,1.8093762969 H,0,-1.6992105141,1.8279781628,2.2604042509 H,0,-3.3535531777,1.722240582,1.5196187463 C,0,-2.3756749676,-0.151796872,1.8333527262 H,0,-3.2191701055,-0.7844365602,1.586485743 H,0,-1.5617484705,-0.6720483791,2.3236533144 C,0,-0.3687366894,-0.1248713501,-0.0609998444 C,0,-0.4281922802,1.3194878573,-0.105258221 H,0,0.6100164179,-0.567821165,0.1247954799 H,0,0.5115736377,1.8510290409,0.0488626543 C,0,-1.6046087212,1.9832919108,-0.149485003 H,0,-1.6648451481,3.0573181424,-0.0395032743 H,0,-2.528719548,1.5365118291,-0.4978623461 C,0,-1.4897220418,-0.882878857,-0.0562511071 H,0,-1.4585480142,-1.9520583436,0.1078509135 H,0,-2.4403766488,-0.5369118217,-0.4484836096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0822 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.351 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2752 frozen, calculate D2E/DX2 analyt! ! R5 R(1,13) 2.3333 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.4167 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.2113 frozen, calculate D2E/DX2 analyt! ! R10 R(4,16) 2.315 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.3903 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4463 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.3532 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.3515 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0813 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0821 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.085 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.0935 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.319 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.462 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.5314 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 68.7516 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 99.4841 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 69.4628 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 122.2854 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 122.0578 calculate D2E/DX2 analytically ! ! A10 A(1,4,16) 98.4499 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.07 calculate D2E/DX2 analytically ! ! A12 A(5,4,16) 69.9 calculate D2E/DX2 analytically ! ! A13 A(6,4,16) 112.7817 calculate D2E/DX2 analytically ! ! A14 A(4,6,14) 67.3171 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 116.6066 calculate D2E/DX2 analytically ! ! A16 A(8,7,14) 121.6997 calculate D2E/DX2 analytically ! ! A17 A(9,7,14) 121.0296 calculate D2E/DX2 analytically ! ! A18 A(7,8,10) 116.5505 calculate D2E/DX2 analytically ! ! A19 A(7,8,11) 121.8233 calculate D2E/DX2 analytically ! ! A20 A(10,8,11) 121.0174 calculate D2E/DX2 analytically ! ! A21 A(2,11,8) 88.2738 calculate D2E/DX2 analytically ! ! A22 A(2,11,12) 87.7207 calculate D2E/DX2 analytically ! ! A23 A(2,11,13) 105.107 calculate D2E/DX2 analytically ! ! A24 A(8,11,12) 122.209 calculate D2E/DX2 analytically ! ! A25 A(8,11,13) 123.3783 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.2405 calculate D2E/DX2 analytically ! ! A27 A(1,13,11) 73.4293 calculate D2E/DX2 analytically ! ! A28 A(6,14,7) 88.7995 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 86.3896 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 107.7821 calculate D2E/DX2 analytically ! ! A31 A(7,14,15) 122.0126 calculate D2E/DX2 analytically ! ! A32 A(7,14,16) 123.0874 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.2718 calculate D2E/DX2 analytically ! ! A34 A(4,16,14) 70.8672 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -81.7565 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 109.7288 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) -6.6412 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 166.0179 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 1.2368 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,16) -122.4701 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -1.5315 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -166.3127 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,16) 69.9805 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,5) -72.3077 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,6) 122.9111 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,16) -0.7957 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,11) 14.5916 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,11) 123.4004 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,11) -115.2659 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,8) -110.2123 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 127.4524 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,13) 13.9807 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,14) -110.7305 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,14) 83.3365 calculate D2E/DX2 analytically ! ! D21 D(16,4,6,14) 6.0825 calculate D2E/DX2 analytically ! ! D22 D(1,4,16,14) 116.9429 calculate D2E/DX2 analytically ! ! D23 D(5,4,16,14) -121.6808 calculate D2E/DX2 analytically ! ! D24 D(6,4,16,14) -13.1774 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,7) 111.8771 calculate D2E/DX2 analytically ! ! D26 D(4,6,14,15) -125.9417 calculate D2E/DX2 analytically ! ! D27 D(4,6,14,16) -12.6443 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) 0.1165 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) -171.0201 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) 170.8645 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) -0.2722 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,6) -86.7755 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) -171.7624 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) 23.7689 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,6) 83.5671 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) -1.4199 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) -165.8886 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,2) 84.7844 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) 170.9996 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) -22.2166 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,2) -85.9607 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 0.2544 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) 167.0383 calculate D2E/DX2 analytically ! ! D44 D(2,11,13,1) -6.2851 calculate D2E/DX2 analytically ! ! D45 D(8,11,13,1) 91.7911 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,1) -100.362 calculate D2E/DX2 analytically ! ! D47 D(6,14,16,4) 5.7412 calculate D2E/DX2 analytically ! ! D48 D(7,14,16,4) -94.7867 calculate D2E/DX2 analytically ! ! D49 D(15,14,16,4) 99.5225 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.453657 1.196699 1.809376 2 1 0 -1.699211 1.827978 2.260404 3 1 0 -3.353553 1.722241 1.519619 4 6 0 -2.375675 -0.151797 1.833353 5 1 0 -3.219170 -0.784437 1.586486 6 1 0 -1.561748 -0.672048 2.323653 7 6 0 -0.368737 -0.124871 -0.061000 8 6 0 -0.428192 1.319488 -0.105258 9 1 0 0.610016 -0.567821 0.124795 10 1 0 0.511574 1.851029 0.048863 11 6 0 -1.604609 1.983292 -0.149485 12 1 0 -1.664845 3.057318 -0.039503 13 1 0 -2.528720 1.536512 -0.497862 14 6 0 -1.489722 -0.882879 -0.056251 15 1 0 -1.458548 -1.952058 0.107851 16 1 0 -2.440377 -0.536912 -0.448484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082187 0.000000 3 H 1.081650 1.815707 0.000000 4 C 1.350962 2.135295 2.136982 0.000000 5 H 2.135554 3.096636 2.511167 1.082894 0.000000 6 H 2.133588 2.504602 3.096717 1.083297 1.817442 7 C 3.097055 3.312506 3.849585 2.759909 3.357708 8 C 2.789876 2.733205 3.370485 3.116983 3.883047 9 H 3.916304 3.953885 4.785373 3.465054 4.104404 10 H 3.510007 3.127142 4.137501 3.941056 4.819586 11 C 2.275247 2.416741 2.431638 3.014099 3.644273 12 H 2.739066 2.608071 2.658012 3.783026 4.451836 13 H 2.333336 2.895008 2.187482 2.882425 3.195001 14 C 2.955399 3.572047 3.569857 2.211334 2.387314 15 H 3.714849 4.356613 4.368593 2.656957 2.578661 16 H 2.846667 3.671526 3.132266 2.315011 2.192918 6 7 8 9 10 6 H 0.000000 7 C 2.721994 0.000000 8 C 3.339278 1.446260 0.000000 9 H 3.092313 1.090267 2.166273 0.000000 10 H 3.979856 2.165917 1.090619 2.422043 0.000000 11 C 3.628923 2.445314 1.351498 3.389391 2.129569 12 H 4.416255 3.436086 2.133937 4.282946 2.489928 13 H 3.711297 2.759813 2.147895 3.829828 3.105030 14 C 2.390310 1.353221 2.445336 2.130948 3.389762 15 H 2.561026 2.134200 3.436577 2.489048 4.283495 16 H 2.911184 2.147467 2.759150 3.103949 3.829311 11 12 13 14 15 11 C 0.000000 12 H 1.081322 0.000000 13 H 1.083956 1.808100 0.000000 14 C 2.869987 3.944122 2.669829 0.000000 15 H 3.946459 5.015788 3.698956 1.082149 0.000000 16 H 2.671953 3.699622 2.075892 1.085027 1.810010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408298 0.885644 -0.252196 2 1 0 1.085985 1.420932 -1.135773 3 1 0 1.744510 1.524698 0.553123 4 6 0 1.603307 -0.451165 -0.248575 5 1 0 2.129881 -0.956722 0.551294 6 1 0 1.465544 -1.054742 -1.137534 7 6 0 -1.118734 -0.904309 -0.296031 8 6 0 -1.357318 0.522116 -0.303420 9 1 0 -1.596493 -1.483394 -1.086657 10 1 0 -1.998093 0.905093 -1.098520 11 6 0 -0.681320 1.361962 0.511586 12 1 0 -0.748258 2.436894 0.415164 13 1 0 -0.201081 1.043974 1.429853 14 6 0 -0.201958 -1.467680 0.524543 15 1 0 0.074873 -2.510801 0.445116 16 1 0 0.129489 -1.005345 1.448488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161521 3.7068344 2.3721971 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.661298296715 1.673624630650 -0.476580660377 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.052213848734 2.685171790659 -2.146300313943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.296646303143 2.881261678733 1.045250897184 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 3.029810201883 -0.852577395433 -0.469739089806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 4.024891042727 -1.807943038446 1.041795462648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 2.769476407499 -1.993173712025 -2.149628231220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.114101259315 -1.708897003717 -0.559417553211 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.564958887766 0.986657113744 -0.573380197023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.016935042306 -2.803208236126 -2.053484121702 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.775848857803 1.710377958375 -2.075902759752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.287508933947 2.573734930661 0.966757818674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -1.414003319200 4.605061998061 0.784545801986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -0.379987895041 1.972824154904 2.702030215834 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -0.381645949737 -2.773512393282 0.991243077869 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.141488810670 -4.744725960183 0.841147925883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.244697894582 -1.899825929684 2.737244746327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3213062778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\ts_opt_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.105292054291 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=2.77D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=1.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.12D-03 Max=4.50D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.08D-03 Max=7.55D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.35D-04 Max=7.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.18D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.44D-06 Max=4.49D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=8.26D-07 Max=6.92D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.26D-07 Max=7.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.85D-08 Max=8.22D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.86D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 Alpha occ. eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 Alpha occ. eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 Alpha occ. eigenvalues -- -0.34116 -0.33381 Alpha virt. eigenvalues -- 0.01598 0.04057 0.09044 0.17459 0.19493 Alpha virt. eigenvalues -- 0.20980 0.21612 0.21716 0.21994 0.22098 Alpha virt. eigenvalues -- 0.22904 0.23570 0.23769 0.23839 0.24659 Alpha virt. eigenvalues -- 0.24682 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05751 -0.95973 -0.93451 -0.80534 -0.75248 1 1 C 1S 0.26971 0.50830 -0.13642 -0.12144 -0.41020 2 1PX -0.03143 0.05576 0.03076 -0.05148 0.02567 3 1PY -0.07252 -0.15317 -0.05462 0.06146 -0.29172 4 1PZ 0.01158 -0.00155 -0.00699 0.05291 -0.00340 5 2 H 1S 0.11642 0.18858 -0.08688 -0.05353 -0.27787 6 3 H 1S 0.11133 0.20119 -0.08433 -0.01373 -0.29534 7 4 C 1S 0.27526 0.52220 0.05695 -0.10210 0.41120 8 1PX -0.05212 0.00935 -0.01902 -0.03100 0.06659 9 1PY 0.05650 0.15265 -0.08855 -0.08738 -0.28414 10 1PZ 0.01198 -0.00167 0.00984 0.05561 0.00101 11 5 H 1S 0.11431 0.21148 0.05288 -0.00034 0.29440 12 6 H 1S 0.11938 0.19896 0.05666 -0.04226 0.27794 13 7 C 1S 0.42280 -0.26704 0.31865 -0.28525 -0.16246 14 1PX 0.07733 0.02672 0.11344 0.17804 -0.00275 15 1PY 0.06899 -0.06456 -0.18921 -0.17461 0.10936 16 1PZ 0.06528 -0.01257 0.07373 0.18582 -0.01361 17 8 C 1S 0.41876 -0.30836 -0.28829 -0.27721 0.17269 18 1PX 0.09334 -0.00360 -0.04694 0.11084 -0.04140 19 1PY -0.04276 0.03932 -0.22250 0.23032 0.09775 20 1PZ 0.06490 -0.02308 -0.07077 0.18476 -0.00223 21 9 H 1S 0.14114 -0.10721 0.14372 -0.19828 -0.10163 22 10 H 1S 0.13948 -0.12544 -0.13053 -0.19394 0.11405 23 11 C 1S 0.34704 -0.14466 -0.46452 0.36348 0.01896 24 1PX -0.02431 0.09609 0.05209 0.05584 -0.14105 25 1PY -0.10637 0.05979 0.00819 0.09746 -0.04733 26 1PZ -0.06206 0.04804 0.06652 0.11982 -0.06790 27 12 H 1S 0.11843 -0.04208 -0.21773 0.21610 -0.01573 28 13 H 1S 0.16124 -0.02335 -0.17106 0.23386 -0.05990 29 14 C 1S 0.35771 -0.07541 0.47478 0.35810 -0.03455 30 1PX -0.05601 0.10833 -0.06585 0.08746 0.15159 31 1PY 0.09176 -0.02469 -0.01043 -0.07329 -0.00336 32 1PZ -0.06408 0.03728 -0.07029 0.12446 0.05688 33 15 H 1S 0.12376 -0.00951 0.22092 0.21431 0.01244 34 16 H 1S 0.16547 0.00192 0.16964 0.23365 0.04303 6 7 8 9 10 O O O O O Eigenvalues -- -0.66188 -0.62069 -0.58849 -0.53845 -0.51624 1 1 C 1S -0.14033 -0.02372 -0.00482 0.02441 -0.00720 2 1PX -0.00522 0.00458 0.17743 0.15512 -0.00392 3 1PY -0.10148 -0.07054 0.06916 -0.18974 0.55736 4 1PZ 0.02970 0.13042 0.44072 0.20763 0.05239 5 2 H 1S -0.11425 -0.11161 -0.24746 -0.20071 0.17076 6 3 H 1S -0.08049 0.02412 0.28146 0.05713 0.26190 7 4 C 1S 0.14381 -0.00923 -0.00396 0.02437 -0.01143 8 1PX 0.03600 -0.01212 0.19195 0.09185 0.16098 9 1PY -0.09154 0.06080 -0.01359 0.22690 -0.53378 10 1PZ -0.04880 0.12950 0.44208 0.20314 0.03872 11 5 H 1S 0.07218 0.03313 0.28363 0.05572 0.25235 12 6 H 1S 0.12479 -0.10257 -0.24814 -0.19766 0.18005 13 7 C 1S 0.27998 0.00862 0.02704 0.01821 0.00281 14 1PX -0.04295 0.07366 -0.19340 0.20141 0.10672 15 1PY -0.16971 0.32274 0.00476 -0.25034 0.01124 16 1PZ -0.12366 0.22758 -0.14512 0.19605 0.01346 17 8 C 1S -0.27950 0.00196 0.01851 0.01366 0.02346 18 1PX 0.09475 0.17640 -0.17504 0.10692 0.16170 19 1PY -0.13827 -0.28164 -0.07255 0.30265 0.02924 20 1PZ 0.11825 0.23452 -0.13986 0.19141 0.09808 21 9 H 1S 0.25793 -0.23663 0.14138 -0.06503 -0.04717 22 10 H 1S -0.25246 -0.24321 0.13180 -0.06660 -0.10397 23 11 C 1S 0.24412 -0.05782 -0.00413 0.00329 -0.02423 24 1PX 0.13862 0.08833 0.06422 -0.24710 -0.00360 25 1PY 0.15301 -0.33933 0.11408 -0.08906 -0.15688 26 1PZ 0.24761 0.15614 0.14561 -0.29064 -0.14202 27 12 H 1S 0.19775 -0.25970 0.06406 -0.03955 -0.11292 28 13 H 1S 0.24073 0.15437 0.10112 -0.23552 -0.07143 29 14 C 1S -0.24245 -0.06481 -0.01108 0.00325 -0.04442 30 1PX -0.17548 -0.02960 0.09420 -0.26362 0.00427 31 1PY 0.08836 0.35723 -0.08262 0.01389 -0.03258 32 1PZ -0.25741 0.14631 0.14432 -0.28812 -0.17961 33 15 H 1S -0.19017 -0.26745 0.05854 -0.04878 0.01580 34 16 H 1S -0.24670 0.14988 0.09683 -0.22937 -0.13970 11 12 13 14 15 O O O O O Eigenvalues -- -0.50886 -0.46051 -0.45316 -0.43909 -0.42927 1 1 C 1S -0.01394 0.00683 -0.02189 0.00877 -0.00481 2 1PX 0.00152 -0.07603 -0.28500 0.14557 -0.16762 3 1PY 0.10983 0.00131 -0.10312 -0.03157 -0.03039 4 1PZ -0.02315 -0.24551 0.16799 -0.03965 -0.40056 5 2 H 1S 0.05531 0.18485 -0.07364 -0.01569 0.29443 6 3 H 1S 0.02917 -0.17122 -0.02876 -0.00246 -0.30561 7 4 C 1S 0.01015 -0.00509 -0.02247 0.00477 0.00461 8 1PX 0.02382 0.10001 -0.30474 0.13937 0.16874 9 1PY -0.10728 0.01452 0.01888 0.07458 0.02285 10 1PZ 0.03812 0.22449 0.19270 -0.02064 0.40115 11 5 H 1S 0.06886 0.17362 -0.01940 0.01293 0.30559 12 6 H 1S 0.01659 -0.17109 -0.09565 -0.03095 -0.29632 13 7 C 1S 0.05564 0.07789 -0.01905 0.05041 -0.02130 14 1PX 0.17962 -0.24383 0.30420 -0.06658 0.10626 15 1PY 0.04579 -0.06175 0.16662 0.41577 -0.00547 16 1PZ 0.23077 -0.20572 -0.29358 0.16844 0.12156 17 8 C 1S -0.05121 -0.07518 -0.02242 0.05168 0.01966 18 1PX -0.13026 0.22755 0.35945 0.06759 -0.10191 19 1PY -0.01327 0.02528 -0.05813 -0.41450 -0.01403 20 1PZ -0.21999 0.22859 -0.26683 0.15968 -0.12789 21 9 H 1S -0.16802 0.27998 -0.02076 -0.23533 -0.12901 22 10 H 1S 0.14151 -0.28072 -0.04570 -0.22462 0.14217 23 11 C 1S -0.05622 0.04054 -0.00005 0.00618 -0.00043 24 1PX -0.00212 -0.15093 0.28552 -0.09072 0.12285 25 1PY 0.47268 0.04432 0.06640 0.30880 -0.06229 26 1PZ -0.10639 -0.30566 -0.25073 -0.05993 0.19210 27 12 H 1S 0.32518 0.08740 0.05635 0.26855 -0.07096 28 13 H 1S -0.17678 -0.23609 -0.07442 -0.17190 0.16516 29 14 C 1S 0.04328 -0.04105 -0.00182 0.00680 0.00015 30 1PX -0.15079 0.10419 0.31420 0.00170 -0.09817 31 1PY 0.46928 0.09022 0.03318 -0.33079 -0.08120 32 1PZ 0.04082 0.32052 -0.23494 -0.06496 -0.19015 33 15 H 1S -0.34127 -0.09008 0.05152 0.27423 0.05457 34 16 H 1S 0.14019 0.23763 -0.06289 -0.18162 -0.15812 16 17 18 19 20 O O V V V Eigenvalues -- -0.34116 -0.33381 0.01598 0.04057 0.09044 1 1 C 1S -0.06575 0.01022 -0.02638 0.03385 -0.03323 2 1PX 0.42551 0.36285 0.17867 -0.53361 0.32470 3 1PY -0.02032 0.04802 -0.00083 -0.04057 0.01933 4 1PZ -0.14058 -0.16605 -0.07269 0.20825 -0.13135 5 2 H 1S -0.05489 0.03909 -0.02530 -0.02388 -0.00175 6 3 H 1S -0.02590 0.01382 -0.02981 -0.03134 -0.00293 7 4 C 1S -0.03437 -0.06498 -0.02011 -0.04640 0.04007 8 1PX 0.51217 0.12963 0.05795 0.53855 -0.32741 9 1PY 0.13090 0.08337 0.02918 0.12786 -0.08102 10 1PZ -0.21610 -0.02743 -0.02872 -0.21722 0.13786 11 5 H 1S -0.00331 -0.03326 -0.03983 0.03004 0.00535 12 6 H 1S 0.00569 -0.06759 -0.03227 0.02184 0.00379 13 7 C 1S -0.00496 -0.00278 0.00639 -0.01398 -0.04888 14 1PX 0.12649 0.36811 -0.30752 0.26278 0.33968 15 1PY 0.00636 0.09150 -0.09584 0.03925 0.05544 16 1PZ -0.08222 -0.34544 0.26000 -0.20383 -0.29958 17 8 C 1S -0.00401 -0.00188 0.00473 0.01442 0.04743 18 1PX 0.37866 -0.12420 -0.28177 -0.31376 -0.33533 19 1PY 0.04598 0.00626 -0.00074 -0.04697 -0.05677 20 1PZ -0.33112 0.13511 0.22884 0.24736 0.29383 21 9 H 1S -0.00361 0.04048 0.02180 0.00920 0.00384 22 10 H 1S 0.03285 -0.02678 0.02251 -0.00438 -0.00550 23 11 C 1S 0.05859 -0.00970 0.04588 -0.00997 0.02770 24 1PX 0.33509 -0.37080 0.47584 0.13349 0.34053 25 1PY -0.06639 0.02370 -0.03285 0.00283 -0.01873 26 1PZ -0.14276 0.25499 -0.29917 -0.09714 -0.19182 27 12 H 1S -0.03472 0.01542 -0.00462 0.00298 0.01643 28 13 H 1S 0.08116 0.02332 -0.00766 -0.05019 -0.01258 29 14 C 1S 0.02747 0.06111 0.04917 0.01721 -0.03390 30 1PX -0.11505 0.42759 0.44834 -0.04115 -0.33553 31 1PY -0.01990 0.21166 0.18260 -0.00517 -0.13281 32 1PZ 0.12898 -0.25227 -0.30328 0.03568 0.20098 33 15 H 1S -0.00327 -0.03410 -0.00653 0.00147 -0.01710 34 16 H 1S 0.07058 0.05304 -0.01887 0.05265 0.01246 21 22 23 24 25 V V V V V Eigenvalues -- 0.17459 0.19493 0.20980 0.21612 0.21716 1 1 C 1S -0.00495 0.00940 -0.02322 -0.09704 -0.02190 2 1PX -0.00189 -0.00426 -0.15413 -0.03296 0.01124 3 1PY 0.00435 0.00689 -0.04374 0.58757 0.01470 4 1PZ -0.00150 -0.00124 -0.39245 -0.00857 0.05207 5 2 H 1S 0.00039 -0.01374 -0.36291 -0.22450 0.06089 6 3 H 1S -0.00174 -0.00115 0.40519 -0.23576 -0.04838 7 4 C 1S 0.00399 0.00837 -0.02499 0.08500 -0.01355 8 1PX -0.00030 -0.00341 -0.16897 -0.14443 0.00007 9 1PY 0.00517 -0.00630 -0.00357 0.57966 0.04582 10 1PZ 0.00024 -0.00261 -0.40507 0.00541 0.05614 11 5 H 1S 0.00414 0.00024 0.41799 0.25040 -0.02587 12 6 H 1S -0.00071 -0.01252 -0.37081 0.23309 0.08626 13 7 C 1S 0.21953 0.01559 0.03822 0.03084 0.26716 14 1PX -0.11182 0.26717 0.01912 -0.04214 0.13887 15 1PY 0.57345 0.02170 -0.02282 -0.00777 -0.12052 16 1PZ -0.02570 0.29924 0.01669 -0.03513 0.12184 17 8 C 1S -0.22218 0.00648 0.03389 -0.05593 0.22214 18 1PX -0.08456 0.25302 0.00751 0.03429 0.07857 19 1PY 0.57691 0.07043 0.02474 -0.00892 0.16535 20 1PZ 0.01685 0.29742 0.01268 0.02618 0.11257 21 9 H 1S 0.07688 0.35883 -0.01798 -0.07413 -0.11541 22 10 H 1S -0.07819 0.36082 -0.01802 0.08633 -0.09386 23 11 C 1S -0.00961 -0.09383 -0.03011 0.05673 -0.12047 24 1PX 0.04712 0.18828 0.00188 0.02036 0.04006 25 1PY 0.18932 0.05804 0.05334 -0.03250 0.43217 26 1PZ -0.00934 0.29639 -0.01267 0.05154 -0.00511 27 12 H 1S -0.23719 0.06934 -0.03046 -0.00147 -0.32118 28 13 H 1S 0.08778 -0.25315 0.04135 -0.10270 0.21247 29 14 C 1S 0.00988 -0.09739 -0.03194 -0.05429 -0.14174 30 1PX -0.10992 0.19957 0.02454 -0.02818 0.19726 31 1PY 0.16825 0.01087 -0.05107 0.00743 -0.41677 32 1PZ 0.00355 0.30717 -0.00558 -0.05714 0.01029 33 15 H 1S 0.24064 0.07383 -0.03123 0.04564 -0.32538 34 16 H 1S -0.08610 -0.26021 0.03686 0.08930 0.22202 26 27 28 29 30 V V V V V Eigenvalues -- 0.21994 0.22098 0.22904 0.23570 0.23769 1 1 C 1S 0.00414 0.06928 0.07331 0.02136 -0.49907 2 1PX -0.01275 0.02665 -0.00942 0.00443 -0.10608 3 1PY -0.02834 -0.13870 0.07351 0.02503 0.15227 4 1PZ -0.00437 0.01532 -0.01325 0.01499 -0.08969 5 2 H 1S 0.00591 0.03086 -0.09160 -0.01835 0.19305 6 3 H 1S 0.01838 0.01573 -0.05508 -0.04428 0.35518 7 4 C 1S -0.00418 -0.06864 0.09548 -0.03421 0.52445 8 1PX 0.01944 0.01305 0.01495 -0.01350 0.06775 9 1PY -0.02355 -0.14142 -0.04344 0.03201 0.15839 10 1PZ 0.00128 -0.01709 -0.01986 -0.01318 0.07948 11 5 H 1S -0.01467 -0.01352 -0.05497 0.05411 -0.37614 12 6 H 1S -0.00926 -0.03413 -0.09546 0.03195 -0.22423 13 7 C 1S -0.33466 0.32560 -0.01284 0.06866 0.03683 14 1PX -0.23663 -0.13031 -0.09119 0.03257 -0.03183 15 1PY 0.06179 0.01506 0.04454 0.27588 0.01014 16 1PZ -0.18555 -0.17722 -0.10971 0.11792 -0.04776 17 8 C 1S 0.34616 -0.34205 -0.03796 -0.10527 -0.05296 18 1PX 0.21576 0.11995 -0.07194 -0.10481 0.03917 19 1PY 0.14597 0.04821 -0.04364 0.22633 0.01054 20 1PZ 0.20323 0.17885 -0.10116 -0.10096 0.06089 21 9 H 1S 0.06588 -0.41198 -0.06758 0.16388 -0.05873 22 10 H 1S -0.05684 0.42803 -0.05459 -0.11411 0.08595 23 11 C 1S -0.20377 0.12561 0.40533 -0.21690 -0.06956 24 1PX 0.23375 0.05178 0.04368 0.01496 -0.00710 25 1PY 0.15885 -0.15202 0.08212 -0.37590 -0.03141 26 1PZ 0.34372 0.11289 0.12799 0.00910 -0.02989 27 12 H 1S 0.06071 0.06260 -0.33275 0.46595 0.05544 28 13 H 1S -0.19443 -0.27895 -0.33740 0.03707 0.05555 29 14 C 1S 0.19368 -0.13106 0.43559 0.18703 0.04601 30 1PX -0.25640 -0.00911 0.07128 0.08024 0.00052 31 1PY 0.03847 -0.14706 -0.10481 -0.35722 -0.03458 32 1PZ -0.34372 -0.12344 0.13176 -0.04188 0.00842 33 15 H 1S -0.08574 -0.04429 -0.38723 -0.43896 -0.04216 34 16 H 1S 0.20813 0.28618 -0.34348 0.01095 -0.01961 31 32 33 34 V V V V Eigenvalues -- 0.23839 0.24659 0.24682 0.24892 1 1 C 1S -0.02193 -0.12770 -0.37588 0.09900 2 1PX 0.00582 -0.12449 0.11030 0.00132 3 1PY -0.02892 -0.21005 -0.20159 0.03264 4 1PZ -0.00202 -0.34806 0.29616 0.01909 5 2 H 1S 0.02377 -0.11551 0.56573 -0.06915 6 3 H 1S 0.02598 0.43264 0.11883 -0.10733 7 4 C 1S -0.04542 -0.30216 -0.20612 -0.05484 8 1PX -0.00500 0.09348 -0.15498 -0.00115 9 1PY 0.01955 0.16459 0.21999 -0.00310 10 1PZ -0.00001 0.38049 -0.23419 -0.02127 11 5 H 1S 0.03856 -0.02160 0.41827 0.06261 12 6 H 1S 0.03577 0.55321 0.04585 0.02548 13 7 C 1S -0.31354 0.01339 -0.00057 0.03093 14 1PX 0.01202 -0.02855 -0.03548 -0.17527 15 1PY 0.23607 -0.00588 -0.01532 -0.07483 16 1PZ 0.11044 -0.02626 -0.03528 -0.25301 17 8 C 1S -0.30016 -0.00739 0.00630 -0.02950 18 1PX 0.09136 -0.01100 -0.01304 0.19727 19 1PY -0.24854 0.00411 -0.00365 -0.00871 20 1PZ 0.11061 -0.00442 -0.00208 0.26054 21 9 H 1S 0.37499 -0.03907 -0.03818 -0.24834 22 10 H 1S 0.37461 -0.00325 -0.01364 0.25391 23 11 C 1S 0.12331 0.03484 0.04628 -0.34047 24 1PX -0.17372 0.01583 0.02701 -0.06542 25 1PY 0.12770 -0.01120 -0.00261 0.10028 26 1PZ -0.24964 0.01906 0.03152 -0.16424 27 12 H 1S -0.22811 -0.01251 -0.03211 0.11200 28 13 H 1S 0.18335 -0.05169 -0.06613 0.41273 29 14 C 1S 0.09638 0.06695 0.08447 0.31367 30 1PX -0.12625 0.02385 0.02022 0.01815 31 1PY -0.13866 0.01616 0.02790 0.11112 32 1PZ -0.23739 0.03889 0.04211 0.15229 33 15 H 1S -0.17492 -0.03874 -0.03620 -0.09800 34 16 H 1S 0.17700 -0.08620 -0.10924 -0.38115 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11781 2 1PX -0.00302 1.02596 3 1PY 0.06321 0.00200 1.02926 4 1PZ -0.00469 0.03844 0.00043 1.11873 5 2 H 1S 0.55578 -0.25922 0.37850 -0.67018 0.85412 6 3 H 1S 0.55567 0.24536 0.45719 0.62522 -0.00952 7 4 C 1S 0.31659 0.01777 -0.50758 0.02357 -0.00516 8 1PX -0.11956 0.77713 0.17058 -0.26739 0.01199 9 1PY 0.49379 0.24636 -0.59408 -0.05304 -0.01195 10 1PZ 0.01759 -0.27288 -0.02491 0.21787 0.00634 11 5 H 1S -0.00635 0.00954 0.01825 -0.01710 0.08514 12 6 H 1S -0.00500 0.01046 0.01489 0.00551 -0.02568 13 7 C 1S -0.00414 0.01141 0.00172 -0.00418 0.00152 14 1PX -0.01729 0.16478 0.00983 -0.06406 0.00000 15 1PY -0.00525 0.03834 0.00040 -0.01584 -0.00090 16 1PZ 0.01220 -0.12125 -0.00653 0.04599 0.00153 17 8 C 1S -0.00219 0.00025 -0.00093 0.00620 0.00188 18 1PX -0.02301 -0.00621 -0.02573 -0.00032 -0.01907 19 1PY -0.00109 -0.00158 0.00015 0.00659 0.00005 20 1PZ 0.02405 0.00204 0.02110 0.00312 0.01275 21 9 H 1S 0.00228 -0.00151 -0.00088 0.00048 0.00203 22 10 H 1S 0.00028 -0.01300 -0.00335 0.00284 0.00686 23 11 C 1S -0.00786 -0.06785 -0.00779 0.01720 0.00821 24 1PX 0.04786 -0.24335 0.00488 0.09801 0.02005 25 1PY -0.01395 0.03911 0.00684 -0.00955 0.00040 26 1PZ -0.03578 0.12978 -0.00886 -0.06409 -0.01554 27 12 H 1S -0.00324 -0.00249 0.00002 0.00226 0.00833 28 13 H 1S 0.00608 -0.02978 -0.00510 0.01962 -0.00297 29 14 C 1S -0.00378 0.03610 0.00369 -0.01550 0.00361 30 1PX 0.00581 0.01390 0.01602 -0.00639 0.01678 31 1PY -0.00338 0.01218 0.01043 -0.00572 0.00952 32 1PZ -0.00986 0.01806 -0.00720 -0.00942 -0.01074 33 15 H 1S 0.00748 0.00569 -0.00913 -0.00154 -0.00128 34 16 H 1S -0.00289 0.04547 0.00182 -0.01489 0.00181 6 7 8 9 10 6 3 H 1S 0.86158 7 4 C 1S -0.00654 1.11760 8 1PX 0.01128 0.01385 1.02330 9 1PY -0.01560 -0.06155 -0.00506 1.02723 10 1PZ -0.01573 -0.00372 0.03830 0.01205 1.11694 11 5 H 1S -0.02599 0.55485 0.37857 -0.36111 0.62173 12 6 H 1S 0.08524 0.55493 -0.12884 -0.43693 -0.67296 13 7 C 1S 0.00148 -0.00204 0.00035 0.00070 0.00667 14 1PX 0.00156 -0.02375 -0.01436 0.02210 0.00074 15 1PY 0.00208 -0.00700 -0.00384 0.00792 -0.00687 16 1PZ -0.00100 0.02595 0.01001 -0.02042 0.00423 17 8 C 1S 0.00467 -0.00423 0.01136 0.00181 -0.00441 18 1PX -0.02698 -0.01880 0.14701 0.03866 -0.05942 19 1PY -0.00019 -0.00035 0.01473 0.00194 -0.00452 20 1PZ 0.02264 0.01262 -0.10531 -0.02780 0.04121 21 9 H 1S 0.00086 0.00056 -0.01367 -0.00061 0.00323 22 10 H 1S 0.00036 0.00245 -0.00157 0.00038 0.00067 23 11 C 1S -0.00073 -0.00380 0.03352 0.00664 -0.01437 24 1PX 0.02711 0.00536 0.02502 -0.01208 -0.00855 25 1PY 0.00437 0.00462 -0.01018 0.00149 0.00407 26 1PZ -0.01664 -0.01037 0.01380 0.01240 -0.00888 27 12 H 1S 0.00763 0.00667 -0.00088 0.00853 -0.00014 28 13 H 1S 0.01676 -0.00294 0.03966 0.01119 -0.01376 29 14 C 1S 0.00339 -0.00495 -0.07651 -0.01607 0.02167 30 1PX 0.01747 0.05121 -0.21516 -0.07705 0.09682 31 1PY 0.00999 0.03371 -0.11243 -0.02979 0.04246 32 1PZ -0.01266 -0.04113 0.12616 0.04950 -0.06473 33 15 H 1S -0.00090 -0.00368 -0.00473 -0.00147 0.00279 34 16 H 1S 0.00501 0.00594 -0.02917 -0.00278 0.01824 11 12 13 14 15 11 5 H 1S 0.86145 12 6 H 1S -0.01044 0.85460 13 7 C 1S 0.00569 0.00176 1.10290 14 1PX -0.02932 -0.02163 -0.04670 0.99877 15 1PY -0.00999 -0.00704 -0.03124 0.02375 0.99587 16 1PZ 0.02673 0.01500 -0.03928 0.00740 0.02767 17 8 C 1S 0.00155 0.00142 0.27013 -0.08961 0.47076 18 1PX 0.00234 -0.00020 0.06794 0.24105 0.13265 19 1PY -0.00138 0.00093 -0.47414 0.16908 -0.63875 20 1PZ -0.00114 0.00130 0.03301 -0.15050 0.00738 21 9 H 1S 0.00040 0.00716 0.56700 -0.34602 -0.42529 22 10 H 1S 0.00106 0.00189 -0.02123 0.01008 -0.02194 23 11 C 1S 0.00364 0.00341 -0.00321 0.00491 -0.00890 24 1PX 0.02185 0.01990 -0.00138 0.00634 0.02161 25 1PY -0.00420 -0.00366 0.01628 -0.01817 0.02219 26 1PZ -0.01348 -0.01198 -0.00833 0.00784 0.00118 27 12 H 1S -0.00116 -0.00129 0.05135 -0.01614 0.07262 28 13 H 1S 0.00450 0.00206 -0.01911 0.02335 -0.02085 29 14 C 1S -0.00032 0.00811 0.31320 0.37963 -0.18984 30 1PX 0.02975 0.01863 -0.35899 0.23229 0.33656 31 1PY 0.00471 0.00590 0.21266 0.38242 0.04398 32 1PZ -0.01719 -0.01509 -0.28860 -0.61586 0.09473 33 15 H 1S 0.00785 0.00783 -0.01382 -0.01516 -0.00198 34 16 H 1S 0.01387 -0.00238 0.00271 -0.02555 0.00315 16 17 18 19 20 16 1PZ 1.04467 17 8 C 1S 0.02744 1.10255 18 1PX -0.14166 -0.05312 1.00990 19 1PY -0.04726 0.01382 -0.01715 0.98000 20 1PZ 0.20801 -0.04059 0.01967 -0.02324 1.04058 21 9 H 1S -0.58647 -0.02106 0.00279 0.02358 -0.00940 22 10 H 1S -0.00885 0.56668 -0.46618 0.28282 -0.58964 23 11 C 1S -0.01340 0.31470 0.28939 0.30674 0.28392 24 1PX 0.01084 -0.26675 0.44057 -0.20542 -0.63569 25 1PY 0.00314 -0.32164 -0.25293 -0.16310 -0.25948 26 1PZ -0.00563 -0.28720 -0.55339 -0.28951 0.11288 27 12 H 1S 0.01020 -0.01391 -0.01327 -0.00272 -0.00431 28 13 H 1S -0.01590 0.00265 -0.02177 -0.01139 -0.00526 29 14 C 1S 0.27991 -0.00316 0.00165 0.00957 -0.01331 30 1PX -0.68877 0.00390 0.00961 -0.02639 0.01057 31 1PY 0.03905 -0.01577 0.01330 0.01884 0.00051 32 1PZ 0.10548 -0.00809 0.00652 0.00139 -0.00425 33 15 H 1S -0.00306 0.05128 0.00960 -0.07343 0.01006 34 16 H 1S -0.00436 -0.01886 0.01555 0.02705 -0.01627 21 22 23 24 25 21 9 H 1S 0.86282 22 10 H 1S -0.01314 0.86346 23 11 C 1S 0.03903 -0.01112 1.12308 24 1PX -0.04273 0.01491 0.03087 1.01033 25 1PY -0.03500 0.00771 0.03640 -0.02684 1.08963 26 1PZ -0.02089 0.01989 0.03698 0.03414 -0.04169 27 12 H 1S -0.01306 -0.02098 0.55395 -0.06687 0.80634 28 13 H 1S 0.00776 0.08495 0.55362 0.37517 -0.26665 29 14 C 1S -0.01108 0.03879 -0.02667 -0.03099 0.01681 30 1PX 0.01648 -0.05193 -0.02098 -0.19786 0.01721 31 1PY -0.00226 0.01894 -0.02460 -0.08767 0.01143 32 1PZ 0.01978 -0.02143 0.00649 0.12502 -0.01136 33 15 H 1S -0.02094 -0.01309 0.01087 0.01194 -0.00523 34 16 H 1S 0.08448 0.00780 0.00350 0.00267 -0.01525 26 27 28 29 30 26 1PZ 1.06919 27 12 H 1S -0.09579 0.86054 28 13 H 1S 0.66526 -0.00495 0.84630 29 14 C 1S 0.00858 0.01069 0.00328 1.12335 30 1PX 0.11611 0.00882 -0.00325 0.04116 0.99582 31 1PY 0.05060 0.00835 0.01476 -0.02378 -0.00489 32 1PZ -0.11454 -0.00020 0.00273 0.03713 0.02131 33 15 H 1S -0.00050 0.00447 -0.00090 0.55332 0.19403 34 16 H 1S 0.00256 -0.00128 0.04618 0.55322 0.25641 31 32 33 34 31 1PY 1.09740 32 1PZ 0.05062 1.06639 33 15 H 1S -0.78739 -0.08373 0.86126 34 16 H 1S 0.37817 0.66783 -0.00587 0.84660 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11781 2 1PX 0.00000 1.02596 3 1PY 0.00000 0.00000 1.02926 4 1PZ 0.00000 0.00000 0.00000 1.11873 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85412 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86158 7 4 C 1S 0.00000 1.11760 8 1PX 0.00000 0.00000 1.02330 9 1PY 0.00000 0.00000 0.00000 1.02723 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11694 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86145 12 6 H 1S 0.00000 0.85460 13 7 C 1S 0.00000 0.00000 1.10290 14 1PX 0.00000 0.00000 0.00000 0.99877 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99587 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.04467 17 8 C 1S 0.00000 1.10255 18 1PX 0.00000 0.00000 1.00990 19 1PY 0.00000 0.00000 0.00000 0.98000 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04058 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86282 22 10 H 1S 0.00000 0.86346 23 11 C 1S 0.00000 0.00000 1.12308 24 1PX 0.00000 0.00000 0.00000 1.01033 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08963 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.06919 27 12 H 1S 0.00000 0.86054 28 13 H 1S 0.00000 0.00000 0.84630 29 14 C 1S 0.00000 0.00000 0.00000 1.12335 30 1PX 0.00000 0.00000 0.00000 0.00000 0.99582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.09740 32 1PZ 0.00000 1.06639 33 15 H 1S 0.00000 0.00000 0.86126 34 16 H 1S 0.00000 0.00000 0.00000 0.84660 Gross orbital populations: 1 1 1 C 1S 1.11781 2 1PX 1.02596 3 1PY 1.02926 4 1PZ 1.11873 5 2 H 1S 0.85412 6 3 H 1S 0.86158 7 4 C 1S 1.11760 8 1PX 1.02330 9 1PY 1.02723 10 1PZ 1.11694 11 5 H 1S 0.86145 12 6 H 1S 0.85460 13 7 C 1S 1.10290 14 1PX 0.99877 15 1PY 0.99587 16 1PZ 1.04467 17 8 C 1S 1.10255 18 1PX 1.00990 19 1PY 0.98000 20 1PZ 1.04058 21 9 H 1S 0.86282 22 10 H 1S 0.86346 23 11 C 1S 1.12308 24 1PX 1.01033 25 1PY 1.08963 26 1PZ 1.06919 27 12 H 1S 0.86054 28 13 H 1S 0.84630 29 14 C 1S 1.12335 30 1PX 0.99582 31 1PY 1.09740 32 1PZ 1.06639 33 15 H 1S 0.86126 34 16 H 1S 0.84660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.291759 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854123 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861583 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285076 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854604 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142216 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.133032 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862815 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.292226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860537 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.846300 0.000000 0.000000 0.000000 14 C 0.000000 4.282958 0.000000 0.000000 15 H 0.000000 0.000000 0.861262 0.000000 16 H 0.000000 0.000000 0.000000 0.846596 Mulliken charges: 1 1 C -0.291759 2 H 0.145877 3 H 0.138417 4 C -0.285076 5 H 0.138549 6 H 0.145396 7 C -0.142216 8 C -0.133032 9 H 0.137185 10 H 0.136539 11 C -0.292226 12 H 0.139463 13 H 0.153700 14 C -0.282958 15 H 0.138738 16 H 0.153404 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007466 4 C -0.001131 7 C -0.005032 8 C 0.003508 11 C 0.000937 14 C 0.009183 APT charges: 1 1 C -0.305495 2 H 0.145566 3 H 0.156961 4 C -0.292792 5 H 0.156741 6 H 0.144481 7 C -0.183891 8 C -0.155787 9 H 0.154495 10 H 0.151326 11 C -0.308633 12 H 0.173540 13 H 0.140014 14 C -0.288103 15 H 0.173798 16 H 0.137753 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002968 4 C 0.008430 7 C -0.029396 8 C -0.004461 11 C 0.004921 14 C 0.023447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2532 Y= -0.0028 Z= 0.1187 Tot= 0.2797 N-N= 1.433213062778D+02 E-N=-2.446117030894D+02 KE=-2.101799239851D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057508 -1.071530 2 O -0.959726 -0.975812 3 O -0.934511 -0.943427 4 O -0.805341 -0.816170 5 O -0.752481 -0.778845 6 O -0.661881 -0.682113 7 O -0.620692 -0.611473 8 O -0.588487 -0.585816 9 O -0.538447 -0.503007 10 O -0.516236 -0.491887 11 O -0.508860 -0.504290 12 O -0.460507 -0.478768 13 O -0.453162 -0.445227 14 O -0.439085 -0.446783 15 O -0.429274 -0.460351 16 O -0.341157 -0.358412 17 O -0.333812 -0.355087 18 V 0.015979 -0.263474 19 V 0.040570 -0.251205 20 V 0.090436 -0.220356 21 V 0.174592 -0.177230 22 V 0.194930 -0.203586 23 V 0.209795 -0.237595 24 V 0.216119 -0.165608 25 V 0.217157 -0.194541 26 V 0.219941 -0.164559 27 V 0.220981 -0.237824 28 V 0.229044 -0.244472 29 V 0.235704 -0.196733 30 V 0.237693 -0.232588 31 V 0.238387 -0.202285 32 V 0.246591 -0.208955 33 V 0.246817 -0.217672 34 V 0.248918 -0.209385 Total kinetic energy from orbitals=-2.101799239851D+01 Exact polarizability: 47.485 -2.903 66.175 13.294 2.272 33.924 Approx polarizability: 36.446 -2.690 55.563 13.202 2.207 26.390 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -219.5545 -100.3748 -92.0951 -48.2902 -0.0148 -0.0042 Low frequencies --- 0.0279 93.6723 202.8428 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.3119893 4.1663318 4.1491290 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -219.5292 85.2274 200.7946 Red. masses -- 6.8216 2.0423 3.7773 Frc consts -- 0.1937 0.0087 0.0897 IR Inten -- 8.0189 0.2006 0.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.01 -0.11 0.06 -0.01 0.18 0.03 0.21 0.01 2 1 0.04 0.03 0.01 0.12 0.26 0.32 0.14 0.27 0.00 3 1 0.08 0.03 -0.03 0.11 -0.26 0.36 0.13 0.17 0.00 4 6 0.35 0.10 -0.12 -0.06 -0.03 -0.18 -0.10 0.19 -0.01 5 1 0.07 -0.02 -0.02 -0.01 -0.28 -0.37 -0.18 0.12 -0.01 6 1 0.04 -0.02 0.01 -0.20 0.21 -0.32 -0.22 0.21 0.00 7 6 -0.02 -0.05 0.01 0.01 -0.02 0.05 -0.11 -0.09 0.06 8 6 -0.04 0.04 0.01 0.00 -0.03 -0.05 0.14 -0.05 -0.06 9 1 -0.03 0.04 -0.05 0.01 -0.08 0.10 -0.24 -0.08 0.13 10 1 -0.04 -0.05 -0.04 0.02 -0.08 -0.09 0.28 0.01 -0.15 11 6 -0.32 0.08 0.10 -0.05 0.03 -0.07 0.20 -0.11 -0.05 12 1 -0.43 0.07 0.18 -0.05 0.02 -0.14 0.33 -0.10 -0.08 13 1 0.08 0.08 -0.11 -0.09 0.09 -0.03 0.03 -0.15 0.03 14 6 -0.29 -0.17 0.11 0.04 0.05 0.07 -0.17 -0.17 0.06 15 1 -0.34 -0.18 0.16 0.04 0.04 0.14 -0.26 -0.19 0.08 16 1 0.09 -0.03 -0.11 0.06 0.11 0.03 0.00 -0.15 -0.02 4 5 6 A A A Frequencies -- 230.8633 317.8435 324.6001 Red. masses -- 2.9083 2.6551 1.8827 Frc consts -- 0.0913 0.1580 0.1169 IR Inten -- 0.7845 0.9004 0.6383 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.09 -0.11 -0.02 0.01 -0.08 -0.04 0.02 2 1 0.15 0.03 0.08 -0.08 -0.03 0.00 -0.14 -0.07 0.02 3 1 0.10 0.01 0.10 -0.16 -0.03 0.03 -0.16 -0.01 0.03 4 6 0.10 0.02 0.09 -0.05 -0.01 0.00 0.12 -0.01 -0.02 5 1 0.08 0.02 0.10 -0.06 0.00 0.01 0.19 0.04 -0.03 6 1 0.13 0.03 0.07 0.01 -0.01 -0.01 0.18 -0.03 -0.01 7 6 -0.16 -0.02 0.08 0.08 0.02 0.08 -0.13 0.00 0.09 8 6 -0.17 -0.03 0.09 0.12 0.03 0.04 0.08 0.03 -0.10 9 1 -0.35 -0.03 0.20 0.01 0.11 0.03 -0.42 -0.10 0.34 10 1 -0.38 -0.08 0.23 0.21 -0.07 -0.10 0.37 0.06 -0.31 11 6 0.06 0.04 -0.17 -0.06 0.22 -0.03 -0.04 -0.03 0.06 12 1 0.07 0.03 -0.31 -0.14 0.20 -0.27 0.11 -0.02 0.05 13 1 0.17 0.15 -0.19 -0.12 0.46 0.08 -0.29 -0.10 0.17 14 6 0.05 -0.03 -0.16 0.03 -0.22 -0.05 0.04 0.05 -0.06 15 1 0.07 -0.02 -0.31 -0.09 -0.24 -0.28 -0.05 0.03 0.01 16 1 0.17 -0.11 -0.17 0.15 -0.45 0.01 0.27 0.13 -0.18 7 8 9 A A A Frequencies -- 460.5370 556.3588 575.5237 Red. masses -- 3.3525 1.0589 2.3702 Frc consts -- 0.4189 0.1931 0.4626 IR Inten -- 4.6380 0.8992 1.2983 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.04 -0.10 0.01 0.00 -0.04 0.00 0.00 0.00 2 1 0.32 0.04 -0.12 0.48 0.09 -0.15 0.03 0.01 -0.01 3 1 0.34 0.06 -0.16 -0.45 -0.09 0.22 -0.02 0.00 0.01 4 6 -0.24 -0.03 0.10 0.00 0.00 -0.04 0.00 0.00 0.00 5 1 -0.29 -0.04 0.14 -0.43 -0.05 0.22 -0.02 0.00 0.01 6 1 -0.31 -0.05 0.11 0.45 0.05 -0.14 0.02 0.00 -0.01 7 6 -0.04 -0.02 0.05 -0.01 0.00 0.02 0.09 0.15 0.14 8 6 0.04 -0.01 -0.05 -0.01 -0.01 0.02 -0.14 0.11 -0.14 9 1 -0.20 -0.08 0.19 0.02 0.00 -0.01 0.17 0.08 0.11 10 1 0.21 -0.02 -0.19 0.03 0.00 0.00 -0.17 0.02 -0.13 11 6 -0.15 0.00 0.09 0.00 -0.01 0.01 -0.02 -0.09 -0.05 12 1 -0.20 0.00 0.13 0.05 -0.01 -0.03 0.21 -0.06 0.27 13 1 -0.13 -0.01 0.07 -0.05 0.00 0.04 -0.08 -0.49 -0.14 14 6 0.14 0.03 -0.10 0.00 0.01 0.01 0.05 -0.08 0.06 15 1 0.15 0.03 -0.14 0.06 0.03 -0.01 -0.15 -0.12 -0.29 16 1 0.12 -0.01 -0.05 -0.06 0.01 0.03 0.21 -0.45 0.16 10 11 12 A A A Frequencies -- 642.0621 764.3674 842.9889 Red. masses -- 1.1260 1.2490 1.0475 Frc consts -- 0.2735 0.4299 0.4386 IR Inten -- 23.3418 0.6072 13.3827 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.02 0.00 -0.04 2 1 -0.05 -0.02 0.00 -0.05 0.01 0.03 -0.04 0.42 0.27 3 1 0.10 0.02 -0.06 -0.02 -0.01 0.02 0.23 -0.39 0.22 4 6 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.02 0.00 -0.04 5 1 0.09 0.01 -0.06 0.03 0.00 -0.02 0.06 0.44 0.23 6 1 -0.06 0.00 0.00 0.04 0.02 -0.03 0.12 -0.41 0.25 7 6 -0.04 -0.01 0.03 -0.08 -0.02 0.06 0.00 0.00 0.00 8 6 -0.05 -0.01 0.04 0.08 0.00 -0.05 0.00 0.00 0.00 9 1 0.27 0.08 -0.23 0.05 0.00 -0.05 0.02 0.01 -0.02 10 1 0.27 0.01 -0.21 0.01 -0.01 -0.01 0.02 0.00 -0.02 11 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 0.00 0.00 0.00 12 1 0.38 -0.02 -0.32 -0.41 0.01 0.32 0.00 0.00 0.00 13 1 -0.35 0.06 0.21 0.34 -0.03 -0.20 0.01 0.01 0.00 14 6 -0.01 0.01 0.01 -0.02 0.02 0.02 0.00 0.00 0.00 15 1 0.30 0.12 -0.26 0.42 0.16 -0.37 0.00 0.00 0.00 16 1 -0.27 -0.14 0.17 -0.34 -0.17 0.22 0.01 0.00 -0.01 13 14 15 A A A Frequencies -- 910.9765 944.3956 945.0989 Red. masses -- 1.3506 1.1450 1.0873 Frc consts -- 0.6604 0.6017 0.5722 IR Inten -- 3.7408 19.6134 9.2283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 2 1 -0.07 -0.01 0.02 0.26 0.03 -0.08 0.35 0.07 -0.11 3 1 -0.04 -0.01 0.02 -0.29 -0.03 0.14 -0.35 -0.08 0.19 4 6 -0.01 0.01 0.00 -0.01 0.00 0.03 0.01 0.00 0.02 5 1 -0.06 0.00 0.03 0.27 0.04 -0.13 0.40 0.09 -0.19 6 1 -0.06 -0.01 0.02 -0.28 -0.05 0.09 -0.38 -0.09 0.13 7 6 0.01 -0.07 0.00 -0.05 -0.02 0.04 0.02 0.01 -0.03 8 6 0.00 0.07 0.00 -0.04 0.01 0.04 0.05 0.00 -0.03 9 1 -0.12 0.02 0.02 0.37 0.13 -0.33 -0.17 -0.06 0.14 10 1 -0.12 -0.07 0.03 0.31 0.00 -0.25 -0.30 0.00 0.25 11 6 -0.02 0.10 -0.02 0.02 0.01 -0.03 -0.01 -0.01 0.02 12 1 0.44 0.13 0.29 -0.12 0.02 0.20 0.08 -0.01 -0.10 13 1 -0.10 -0.38 -0.10 0.15 -0.08 -0.12 -0.16 0.03 0.10 14 6 0.01 -0.10 -0.02 0.02 -0.01 -0.03 -0.02 0.01 0.02 15 1 0.47 0.03 0.27 -0.11 -0.05 0.18 0.09 0.04 -0.15 16 1 -0.23 0.32 -0.10 0.18 0.13 -0.15 -0.06 -0.09 0.07 16 17 18 A A A Frequencies -- 982.5842 1022.1143 1043.1688 Red. masses -- 1.4617 1.0827 1.5584 Frc consts -- 0.8315 0.6664 0.9992 IR Inten -- 0.0724 8.1850 14.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 2 1 0.08 0.02 -0.02 0.29 0.04 -0.09 0.04 0.01 -0.01 3 1 -0.07 -0.02 0.04 0.28 0.03 -0.13 -0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 5 1 0.06 0.00 -0.04 0.27 0.05 -0.13 0.04 0.01 -0.02 6 1 -0.10 -0.01 0.03 0.27 0.05 -0.09 -0.02 0.01 0.00 7 6 0.11 0.04 -0.08 -0.02 0.01 0.01 0.00 0.07 0.08 8 6 -0.11 0.00 0.08 -0.01 -0.02 0.01 -0.02 0.06 -0.08 9 1 -0.48 -0.10 0.39 -0.06 0.04 0.01 -0.03 0.23 -0.04 10 1 0.49 0.06 -0.39 -0.04 -0.05 0.01 -0.06 0.22 0.04 11 6 0.03 -0.02 -0.03 0.03 0.03 -0.03 -0.01 -0.11 0.05 12 1 -0.18 -0.02 0.06 -0.27 0.03 0.26 -0.19 -0.12 -0.43 13 1 0.15 0.04 -0.07 -0.40 -0.06 0.17 0.24 0.35 0.03 14 6 -0.03 -0.03 0.03 0.03 -0.02 -0.02 0.04 -0.10 -0.05 15 1 0.20 0.05 -0.08 -0.21 -0.10 0.24 0.23 -0.05 0.42 16 1 -0.15 -0.01 0.06 -0.38 -0.07 0.16 -0.35 0.25 -0.04 19 20 21 A A A Frequencies -- 1051.8963 1084.9447 1099.5908 Red. masses -- 1.1944 1.3075 1.2190 Frc consts -- 0.7786 0.9068 0.8684 IR Inten -- 6.0338 38.7508 166.1794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.04 0.10 0.01 -0.03 -0.01 0.00 0.01 2 1 0.36 -0.01 -0.12 -0.47 -0.06 0.13 0.24 -0.01 -0.08 3 1 0.33 0.03 -0.17 -0.35 0.00 0.15 0.22 0.03 -0.11 4 6 0.07 0.01 -0.03 -0.05 -0.01 0.01 -0.08 -0.02 0.03 5 1 -0.32 -0.06 0.18 0.03 0.04 -0.01 0.40 0.12 -0.20 6 1 -0.34 -0.11 0.12 0.12 0.00 -0.02 0.50 0.10 -0.15 7 6 0.01 0.01 0.01 0.01 0.02 0.01 0.00 -0.01 -0.02 8 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 -0.02 9 1 0.06 0.03 -0.04 0.01 0.09 -0.04 0.05 -0.02 -0.03 10 1 -0.06 0.02 0.04 -0.06 0.05 0.06 0.00 0.08 0.00 11 6 0.03 -0.01 -0.02 0.09 -0.02 -0.05 -0.02 0.00 0.02 12 1 -0.25 -0.01 0.09 -0.38 -0.03 0.13 0.07 0.00 -0.07 13 1 -0.26 0.07 0.16 -0.45 0.07 0.25 0.13 0.04 -0.05 14 6 -0.03 -0.02 0.02 -0.03 -0.03 0.02 -0.07 -0.04 0.06 15 1 0.28 0.08 -0.12 0.21 0.05 -0.03 0.29 0.08 -0.15 16 1 0.28 0.16 -0.18 0.19 0.15 -0.14 0.38 0.13 -0.19 22 23 24 A A A Frequencies -- 1131.8839 1159.0215 1256.6297 Red. masses -- 1.5461 1.4495 1.1399 Frc consts -- 1.1671 1.1473 1.0606 IR Inten -- 0.3690 3.5857 0.6967 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.15 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.06 -0.43 -0.18 0.01 0.01 0.00 0.01 0.01 0.01 3 1 -0.20 0.43 -0.14 0.02 0.00 -0.01 0.02 0.00 -0.01 4 6 -0.05 -0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.47 0.14 0.03 0.01 -0.02 -0.03 0.00 0.02 6 1 0.06 -0.44 0.18 0.03 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.04 0.11 0.05 0.00 -0.04 -0.02 8 6 0.00 0.00 0.00 0.08 -0.09 0.05 0.02 -0.04 0.02 9 1 -0.02 0.00 0.01 -0.25 0.57 -0.13 -0.33 0.53 -0.22 10 1 0.01 0.00 -0.01 -0.05 -0.62 -0.12 0.13 0.60 0.21 11 6 -0.01 0.00 0.00 -0.04 -0.03 -0.02 -0.04 0.00 -0.05 12 1 0.02 0.00 -0.01 0.02 -0.05 -0.10 -0.03 -0.01 -0.07 13 1 0.05 -0.02 -0.03 0.02 -0.23 -0.10 -0.07 -0.21 -0.10 14 6 0.01 0.00 0.00 -0.05 0.02 -0.02 0.04 0.02 0.05 15 1 -0.03 -0.01 0.02 0.01 0.06 -0.11 0.03 0.00 0.07 16 1 -0.06 -0.04 0.04 -0.05 0.23 -0.11 0.14 -0.18 0.10 25 26 27 A A A Frequencies -- 1297.6229 1318.5178 1329.4488 Red. masses -- 1.2397 1.0189 1.1051 Frc consts -- 1.2299 1.0436 1.1508 IR Inten -- 1.7858 0.2973 0.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 2 1 0.00 -0.05 -0.03 0.03 0.42 0.23 -0.04 -0.28 -0.18 3 1 0.01 -0.04 0.03 -0.15 0.39 -0.23 0.10 -0.24 0.18 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 5 1 -0.01 0.04 0.03 -0.03 -0.45 -0.25 -0.02 -0.23 -0.17 6 1 -0.02 0.05 -0.03 0.17 -0.43 0.25 0.11 -0.23 0.17 7 6 -0.02 -0.08 -0.04 0.00 -0.01 0.00 0.02 -0.02 0.02 8 6 -0.04 0.07 -0.04 -0.01 0.01 -0.01 -0.01 -0.03 -0.02 9 1 -0.26 0.34 -0.19 -0.03 0.03 -0.02 -0.06 0.13 -0.04 10 1 -0.14 -0.42 -0.19 -0.01 -0.04 -0.02 0.01 0.14 0.04 11 6 0.03 -0.02 0.03 0.00 0.00 0.01 -0.02 -0.02 -0.02 12 1 0.11 0.02 0.22 0.02 0.00 0.00 0.21 0.03 0.32 13 1 0.07 0.41 0.14 0.01 0.03 0.01 0.05 0.36 0.07 14 6 0.02 0.03 0.03 0.00 0.00 0.00 0.02 -0.01 0.02 15 1 0.12 0.02 0.23 0.02 0.00 0.00 -0.21 -0.05 -0.32 16 1 0.20 -0.37 0.14 0.02 -0.02 0.01 -0.16 0.32 -0.08 28 29 30 A A A Frequencies -- 1331.6819 1363.2505 1609.4996 Red. masses -- 1.1006 1.6343 7.2041 Frc consts -- 1.1499 1.7895 10.9954 IR Inten -- 28.7723 22.6055 0.4436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.39 -0.02 2 1 0.05 0.34 0.22 0.00 -0.02 -0.01 -0.19 0.01 -0.16 3 1 -0.13 0.31 -0.23 0.01 -0.02 0.01 -0.04 0.04 0.26 4 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.10 -0.38 -0.02 5 1 0.04 0.30 0.21 0.01 0.02 0.01 -0.04 -0.06 0.26 6 1 -0.13 0.28 -0.20 0.00 0.02 -0.01 -0.19 -0.07 -0.16 7 6 0.02 -0.02 0.01 0.00 -0.14 -0.02 -0.17 0.18 -0.14 8 6 -0.01 -0.02 -0.01 -0.04 0.13 -0.02 -0.09 -0.21 -0.12 9 1 -0.04 0.09 -0.03 -0.13 0.15 -0.11 -0.05 0.01 -0.13 10 1 0.01 0.09 0.02 -0.08 -0.19 -0.11 -0.04 -0.06 -0.13 11 6 -0.01 -0.02 -0.02 0.06 0.03 0.07 0.06 0.15 0.15 12 1 0.18 0.02 0.25 -0.32 -0.02 -0.44 0.04 0.12 -0.03 13 1 0.03 0.29 0.06 -0.04 -0.35 -0.03 0.18 -0.08 0.00 14 6 0.02 -0.01 0.02 0.07 -0.01 0.07 0.12 -0.13 0.17 15 1 -0.17 -0.04 -0.26 -0.31 -0.09 -0.43 0.09 -0.11 -0.04 16 1 -0.12 0.26 -0.07 -0.15 0.31 -0.03 0.16 0.15 0.00 31 32 33 A A A Frequencies -- 1690.4253 1708.2527 2706.6882 Red. masses -- 8.6008 7.8812 1.0852 Frc consts -- 14.4803 13.5503 4.6844 IR Inten -- 1.9473 0.0717 0.5392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.39 0.00 -0.01 0.03 0.00 -0.02 0.00 -0.05 2 1 -0.09 0.03 -0.19 -0.01 0.00 -0.02 0.13 -0.25 0.36 3 1 0.07 0.05 0.19 0.03 0.00 0.00 0.14 0.30 0.34 4 6 0.05 -0.39 0.00 0.01 -0.02 0.00 0.02 0.00 0.06 5 1 0.09 -0.02 0.19 -0.02 -0.02 0.02 -0.25 0.27 -0.37 6 1 -0.08 -0.05 -0.19 0.00 -0.01 -0.01 -0.05 -0.30 -0.39 7 6 0.23 -0.25 0.19 -0.25 0.15 -0.23 0.00 0.00 0.00 8 6 0.09 0.25 0.12 0.22 0.30 0.28 0.00 0.00 0.00 9 1 0.06 0.03 0.13 0.08 -0.31 -0.02 -0.02 -0.02 -0.03 10 1 0.06 0.07 0.12 0.04 -0.31 0.06 0.01 -0.01 0.01 11 6 -0.10 -0.15 -0.13 -0.19 -0.26 -0.25 0.00 0.00 0.00 12 1 0.00 -0.10 -0.01 0.04 -0.20 0.06 0.00 0.04 0.00 13 1 -0.09 0.08 -0.06 -0.14 0.13 -0.13 -0.03 0.02 -0.06 14 6 -0.20 0.14 -0.19 0.21 -0.14 0.20 0.00 -0.01 -0.01 15 1 -0.03 0.14 0.01 0.01 -0.17 -0.06 -0.03 0.09 0.00 16 1 -0.08 -0.15 -0.09 0.07 0.14 0.11 0.05 0.06 0.13 34 35 36 A A A Frequencies -- 2711.2220 2713.5821 2739.4736 Red. masses -- 1.0885 1.0874 1.1063 Frc consts -- 4.7144 4.7177 4.8917 IR Inten -- 17.7452 18.4831 80.3962 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.06 2 1 0.02 -0.04 0.06 -0.02 0.04 -0.05 0.15 -0.28 0.40 3 1 0.03 0.07 0.08 -0.02 -0.03 -0.04 0.15 0.34 0.37 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.06 5 1 -0.01 0.01 -0.02 0.05 -0.05 0.07 0.24 -0.26 0.35 6 1 -0.01 -0.03 -0.04 0.01 0.05 0.06 0.05 0.28 0.36 7 6 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.11 0.13 0.18 -0.06 -0.08 -0.10 -0.02 -0.02 -0.03 10 1 0.06 -0.04 0.07 0.17 -0.10 0.20 -0.02 0.01 -0.02 11 6 0.01 -0.02 0.02 0.03 -0.05 0.05 0.00 0.00 0.00 12 1 0.00 0.22 -0.01 -0.01 0.50 -0.01 0.00 -0.04 0.00 13 1 -0.15 0.08 -0.29 -0.31 0.16 -0.60 0.01 0.00 0.01 14 6 0.01 0.06 0.05 0.00 -0.03 -0.02 0.00 0.00 0.00 15 1 0.15 -0.46 -0.01 -0.07 0.21 0.00 -0.01 0.04 0.00 16 1 -0.23 -0.26 -0.61 0.10 0.12 0.26 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 2751.0290 2760.5454 2767.7305 Red. masses -- 1.0750 1.0792 1.0508 Frc consts -- 4.7933 4.8457 4.7428 IR Inten -- 41.0601 142.9206 31.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 1 0.01 -0.02 0.02 -0.02 0.04 -0.06 -0.07 0.12 -0.21 3 1 -0.01 -0.01 -0.01 0.03 0.06 0.08 0.07 0.13 0.17 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 5 1 0.01 0.00 0.01 0.06 -0.05 0.09 0.22 -0.21 0.33 6 1 0.00 -0.01 -0.02 -0.01 -0.05 -0.07 -0.07 -0.28 -0.42 7 6 0.02 0.03 0.03 -0.03 -0.02 -0.04 0.01 0.00 0.01 8 6 -0.03 0.02 -0.04 -0.03 0.01 -0.04 0.00 0.00 0.01 9 1 -0.29 -0.34 -0.47 0.30 0.36 0.49 -0.06 -0.07 -0.10 10 1 0.41 -0.23 0.49 0.39 -0.23 0.47 -0.06 0.03 -0.07 11 6 -0.01 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 12 1 0.00 -0.17 0.01 0.00 -0.13 0.01 0.00 0.00 0.00 13 1 0.07 -0.03 0.14 0.06 -0.03 0.12 0.00 0.00 0.00 14 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.03 0.02 15 1 0.05 -0.15 0.00 -0.04 0.13 0.00 -0.13 0.48 0.04 16 1 -0.05 -0.05 -0.12 0.04 0.04 0.11 -0.12 -0.17 -0.32 40 41 42 A A A Frequencies -- 2769.9647 2777.0561 2779.9403 Red. masses -- 1.0524 1.0528 1.0536 Frc consts -- 4.7576 4.7838 4.7971 IR Inten -- 53.1843 46.4069 148.8299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 2 1 0.11 -0.19 0.31 0.01 -0.01 0.02 0.16 -0.27 0.45 3 1 -0.11 -0.20 -0.26 -0.02 -0.02 -0.03 -0.17 -0.32 -0.41 4 6 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 5 1 -0.06 0.05 -0.08 -0.19 0.18 -0.29 0.15 -0.15 0.23 6 1 0.01 0.06 0.10 0.05 0.21 0.31 -0.04 -0.18 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.02 0.03 0.01 0.01 0.01 0.02 0.03 0.04 10 1 0.05 -0.03 0.07 0.02 -0.01 0.03 -0.01 0.01 -0.02 11 6 -0.01 -0.03 -0.03 0.01 0.03 0.02 0.01 0.02 0.02 12 1 -0.03 0.55 -0.05 0.03 -0.47 0.04 0.02 -0.33 0.03 13 1 0.19 -0.13 0.36 -0.14 0.10 -0.27 -0.11 0.08 -0.22 14 6 0.02 -0.02 0.02 0.02 -0.03 0.02 0.00 0.00 0.00 15 1 -0.10 0.36 0.03 -0.13 0.48 0.04 0.01 -0.04 0.00 16 1 -0.08 -0.12 -0.23 -0.11 -0.15 -0.30 0.02 0.02 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 418.13661 486.86858 760.78890 X 0.99772 -0.06091 0.02893 Y 0.06077 0.99814 0.00540 Z -0.02920 -0.00363 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20714 0.17790 0.11385 Rotational constants (GHZ): 4.31615 3.70683 2.37220 1 imaginary frequencies ignored. Zero-point vibrational energy 339496.6 (Joules/Mol) 81.14164 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.62 288.90 332.16 457.31 467.03 (Kelvin) 662.61 800.48 828.05 923.78 1099.75 1212.87 1310.69 1358.77 1359.78 1413.72 1470.59 1500.89 1513.44 1560.99 1582.06 1628.53 1667.57 1808.01 1866.99 1897.05 1912.78 1915.99 1961.41 2315.71 2432.14 2457.79 3894.32 3900.84 3904.23 3941.49 3958.11 3971.80 3982.14 3985.36 3995.56 3999.71 Zero-point correction= 0.129307 (Hartree/Particle) Thermal correction to Energy= 0.136116 Thermal correction to Enthalpy= 0.137060 Thermal correction to Gibbs Free Energy= 0.099173 Sum of electronic and zero-point Energies= 0.234599 Sum of electronic and thermal Energies= 0.241408 Sum of electronic and thermal Enthalpies= 0.242352 Sum of electronic and thermal Free Energies= 0.204465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.414 25.417 79.741 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.540 Vibrational 83.637 19.456 14.071 Vibration 1 0.601 1.959 3.767 Vibration 2 0.638 1.839 2.126 Vibration 3 0.653 1.794 1.872 Vibration 4 0.704 1.639 1.321 Vibration 5 0.709 1.626 1.287 Vibration 6 0.818 1.338 0.765 Vibration 7 0.912 1.126 0.531 Vibration 8 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.241989D-45 -45.616205 -105.035192 Total V=0 0.726039D+14 13.860960 31.916039 Vib (Bot) 0.587699D-58 -58.230845 -134.081476 Vib (Bot) 1 0.241438D+01 0.382806 0.881444 Vib (Bot) 2 0.992729D+00 -0.003169 -0.007297 Vib (Bot) 3 0.852816D+00 -0.069145 -0.159211 Vib (Bot) 4 0.592191D+00 -0.227538 -0.523926 Vib (Bot) 5 0.577520D+00 -0.238433 -0.549012 Vib (Bot) 6 0.369161D+00 -0.432784 -0.996521 Vib (Bot) 7 0.280346D+00 -0.552305 -1.271730 Vib (Bot) 8 0.265957D+00 -0.575188 -1.324419 Vib (V=0) 0.176327D+02 1.246319 2.869756 Vib (V=0) 1 0.296561D+01 0.472114 1.087083 Vib (V=0) 2 0.161154D+01 0.207240 0.477187 Vib (V=0) 3 0.148858D+01 0.172773 0.397824 Vib (V=0) 4 0.127504D+01 0.105525 0.242979 Vib (V=0) 5 0.126389D+01 0.101710 0.234195 Vib (V=0) 6 0.112151D+01 0.049805 0.114680 Vib (V=0) 7 0.107323D+01 0.030693 0.070674 Vib (V=0) 8 0.106633D+01 0.027893 0.064226 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140878D+06 5.148843 11.855650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007640962 -0.007043282 0.017535910 2 1 0.000014203 -0.000013460 0.000028520 3 1 0.000008680 -0.000002322 0.000008255 4 6 -0.009632621 0.007937434 0.020473929 5 1 0.000012095 -0.000002522 0.000000896 6 1 -0.000001723 -0.000005843 0.000035237 7 6 -0.000001617 0.000010153 0.000000658 8 6 -0.000014236 0.000001387 0.000007874 9 1 0.000002372 -0.000002627 -0.000002574 10 1 0.000001594 0.000003519 -0.000001611 11 6 0.007649158 0.007062455 -0.017600353 12 1 -0.000007464 -0.000000551 -0.000014996 13 1 -0.000008830 -0.000003800 0.000038839 14 6 0.009637433 -0.007938866 -0.020527614 15 1 -0.000007849 0.000002534 -0.000000778 16 1 -0.000010231 -0.000004209 0.000017809 ------------------------------------------------------------------- Cartesian Forces: Max 0.020527614 RMS 0.006432222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011485719 RMS 0.002155821 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00304 0.00660 0.00850 0.01088 0.01206 Eigenvalues --- 0.01252 0.01353 0.01685 0.01769 0.02089 Eigenvalues --- 0.02191 0.02257 0.02323 0.02675 0.03430 Eigenvalues --- 0.03839 0.04494 0.04666 0.06358 0.06452 Eigenvalues --- 0.07319 0.07843 0.09323 0.10705 0.11061 Eigenvalues --- 0.12815 0.21509 0.21802 0.24039 0.25073 Eigenvalues --- 0.26435 0.27038 0.27101 0.27655 0.27733 Eigenvalues --- 0.27822 0.39826 0.62444 0.63003 0.71033 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 47.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064265 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04504 0.00006 0.00000 0.00006 0.00006 2.04510 R2 2.04402 -0.00001 0.00000 -0.00006 -0.00006 2.04396 R3 2.55295 -0.00123 0.00000 0.00001 0.00001 2.55296 R4 4.29959 0.00994 0.00000 0.00000 0.00000 4.29959 R5 4.40937 0.00426 0.00000 -0.00181 -0.00181 4.40755 R6 4.56698 0.00514 0.00000 0.00165 0.00165 4.56863 R7 2.04637 -0.00001 0.00000 -0.00004 -0.00004 2.04633 R8 2.04713 0.00000 0.00000 0.00007 0.00007 2.04721 R9 4.17881 0.01149 0.00000 0.00000 0.00000 4.17881 R10 4.37474 0.00494 0.00000 -0.00095 -0.00095 4.37379 R11 4.51703 0.00584 0.00000 0.00041 0.00041 4.51744 R12 2.73303 0.00123 0.00000 0.00001 0.00001 2.73305 R13 2.06031 0.00000 0.00000 0.00001 0.00001 2.06032 R14 2.55722 0.00054 0.00000 -0.00002 -0.00002 2.55719 R15 2.06097 0.00000 0.00000 0.00001 0.00001 2.06098 R16 2.55396 0.00075 0.00000 -0.00005 -0.00005 2.55391 R17 2.04340 0.00000 0.00000 -0.00001 -0.00001 2.04339 R18 2.04838 0.00091 0.00000 0.00003 0.00003 2.04840 R19 2.04496 0.00000 0.00000 -0.00002 -0.00002 2.04495 R20 2.05040 0.00083 0.00000 0.00003 0.00003 2.05043 A1 1.99131 -0.00033 0.00000 0.00009 0.00009 1.99140 A2 2.13487 0.00039 0.00000 -0.00032 -0.00032 2.13455 A3 1.92793 -0.00249 0.00000 0.00107 0.00107 1.92899 A4 2.13858 0.00024 0.00000 0.00017 0.00017 2.13874 A5 1.19994 0.00077 0.00000 -0.00024 -0.00024 1.19970 A6 1.73633 0.00033 0.00000 -0.00042 -0.00042 1.73591 A7 1.21236 0.00262 0.00000 -0.00073 -0.00073 1.21163 A8 2.13428 0.00024 0.00000 0.00013 0.00013 2.13442 A9 2.13031 0.00059 0.00000 -0.00011 -0.00011 2.13020 A10 1.71828 0.00042 0.00000 0.00047 0.00047 1.71874 A11 1.99090 -0.00040 0.00000 -0.00009 -0.00009 1.99081 A12 1.21999 0.00089 0.00000 -0.00041 -0.00041 1.21957 A13 1.96841 -0.00295 0.00000 0.00016 0.00016 1.96858 A14 1.17490 0.00308 0.00000 -0.00018 -0.00018 1.17472 A15 2.03517 -0.00027 0.00000 0.00001 0.00001 2.03518 A16 2.12406 0.00053 0.00000 0.00004 0.00004 2.12410 A17 2.11237 -0.00025 0.00000 -0.00001 -0.00001 2.11236 A18 2.03419 -0.00036 0.00000 0.00004 0.00004 2.03423 A19 2.12622 0.00077 0.00000 0.00001 0.00001 2.12622 A20 2.11215 -0.00040 0.00000 0.00000 0.00000 2.11215 A21 1.54067 0.00173 0.00000 -0.00032 -0.00032 1.54035 A22 1.53102 0.00043 0.00000 0.00107 0.00107 1.53208 A23 1.83446 -0.00311 0.00000 -0.00094 -0.00094 1.83352 A24 2.13295 0.00027 0.00000 0.00010 0.00010 2.13305 A25 2.15336 -0.00038 0.00000 0.00010 0.00010 2.15345 A26 1.97642 0.00030 0.00000 -0.00014 -0.00014 1.97628 A27 1.28158 0.00297 0.00000 0.00080 0.00080 1.28238 A28 1.54984 0.00168 0.00000 0.00070 0.00070 1.55054 A29 1.50778 0.00069 0.00000 -0.00033 -0.00033 1.50745 A30 1.88115 -0.00360 0.00000 -0.00062 -0.00062 1.88053 A31 2.12952 0.00037 0.00000 0.00009 0.00009 2.12961 A32 2.14828 -0.00035 0.00000 0.00006 0.00006 2.14834 A33 1.97697 0.00028 0.00000 -0.00009 -0.00009 1.97687 A34 1.23687 0.00345 0.00000 0.00041 0.00041 1.23728 D1 -1.42692 0.00020 0.00000 0.00020 0.00020 -1.42672 D2 1.91513 -0.00140 0.00000 0.00049 0.00049 1.91561 D3 -0.11591 0.00007 0.00000 0.00034 0.00035 -0.11557 D4 2.89756 0.00170 0.00000 0.00017 0.00017 2.89773 D5 0.02159 -0.00020 0.00000 0.00051 0.00051 0.02210 D6 -2.13751 0.00299 0.00000 -0.00003 -0.00003 -2.13754 D7 -0.02673 0.00003 0.00000 0.00049 0.00049 -0.02624 D8 -2.90270 -0.00187 0.00000 0.00083 0.00083 -2.90187 D9 1.22139 0.00132 0.00000 0.00029 0.00029 1.22168 D10 -1.26201 -0.00108 0.00000 0.00104 0.00104 -1.26096 D11 2.14520 -0.00298 0.00000 0.00139 0.00138 2.14659 D12 -0.01389 0.00021 0.00000 0.00084 0.00084 -0.01305 D13 0.25467 0.00005 0.00000 -0.00081 -0.00081 0.25386 D14 2.15374 0.00059 0.00000 -0.00108 -0.00108 2.15267 D15 -2.01177 0.00069 0.00000 -0.00074 -0.00074 -2.01251 D16 -1.92357 0.00033 0.00000 -0.00087 -0.00087 -1.92444 D17 2.22446 0.00020 0.00000 -0.00093 -0.00093 2.22354 D18 0.24401 0.00000 0.00000 -0.00101 -0.00100 0.24300 D19 -1.93261 0.00159 0.00000 -0.00016 -0.00016 -1.93277 D20 1.45450 -0.00024 0.00000 0.00012 0.00012 1.45462 D21 0.10616 -0.00005 0.00000 0.00056 0.00056 0.10672 D22 2.04104 -0.00074 0.00000 -0.00094 -0.00094 2.04010 D23 -2.12373 -0.00067 0.00000 -0.00093 -0.00093 -2.12466 D24 -0.22999 -0.00011 0.00000 -0.00120 -0.00120 -0.23119 D25 1.95262 -0.00052 0.00000 -0.00087 -0.00087 1.95175 D26 -2.19810 -0.00034 0.00000 -0.00083 -0.00083 -2.19892 D27 -0.22068 -0.00007 0.00000 -0.00107 -0.00107 -0.22176 D28 0.00203 0.00011 0.00000 0.00053 0.00053 0.00256 D29 -2.98486 0.00004 0.00000 0.00021 0.00021 -2.98465 D30 2.98215 0.00012 0.00000 0.00079 0.00079 2.98294 D31 -0.00475 0.00005 0.00000 0.00048 0.00048 -0.00427 D32 -1.51452 0.00175 0.00000 -0.00015 -0.00015 -1.51467 D33 -2.99782 -0.00010 0.00000 -0.00019 -0.00019 -2.99801 D34 0.41484 -0.00153 0.00000 -0.00041 -0.00041 0.41444 D35 1.45852 0.00177 0.00000 0.00013 0.00013 1.45865 D36 -0.02478 -0.00008 0.00000 0.00009 0.00009 -0.02469 D37 -2.89530 -0.00151 0.00000 -0.00013 -0.00013 -2.89543 D38 1.47977 -0.00128 0.00000 -0.00051 -0.00051 1.47926 D39 2.98451 0.00031 0.00000 0.00055 0.00055 2.98505 D40 -0.38775 0.00138 0.00000 0.00084 0.00084 -0.38692 D41 -1.50030 -0.00136 0.00000 -0.00084 -0.00084 -1.50114 D42 0.00444 0.00023 0.00000 0.00022 0.00022 0.00466 D43 2.91537 0.00130 0.00000 0.00050 0.00050 2.91587 D44 -0.10970 0.00009 0.00000 0.00045 0.00045 -0.10924 D45 1.60206 -0.00007 0.00000 -0.00058 -0.00058 1.60148 D46 -1.75165 0.00092 0.00000 -0.00029 -0.00029 -1.75193 D47 0.10020 -0.00007 0.00000 0.00048 0.00048 0.10069 D48 -1.65434 0.00054 0.00000 0.00002 0.00002 -1.65432 D49 1.73700 -0.00081 0.00000 -0.00021 -0.00021 1.73679 Item Value Threshold Converged? 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 11:29:05 2018.