Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2240. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------- ts_alt_3 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.24917 -1.2626 0.68122 H 1.11382 -1.8744 0.45754 C -0.64873 -1.72196 1.77377 H -1.05125 -2.72153 1.54955 H -0.09601 -1.79924 2.72242 H -1.5053 -1.06123 1.95178 N -0.00001 -0.13735 0.00002 H -0.84689 0.20681 -0.4622 C 1.22481 0.38886 0.12336 H 1.46519 1.06812 0.93134 C 2.30829 0.06478 -0.84201 H 2.67626 0.97895 -1.33223 H 3.16435 -0.39343 -0.32369 H 2.00329 -0.62711 -1.63589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0826 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4869 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3388 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1007 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0244 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.3388 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0826 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.4869 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1007 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.357 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.2344 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.4086 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.5932 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.5943 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 113.8864 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.1856 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 107.1374 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 107.1404 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 131.7493 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 96.5 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 131.7507 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 121.233 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 121.4117 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.3553 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 110.5943 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 110.5939 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 113.8882 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.1869 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.137 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.137 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -59.2679 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 59.3113 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -179.9759 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 120.7338 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,5) -120.687 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,6) 0.0257 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 130.1918 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -49.8088 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -49.8099 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,9) 130.1895 calculate D2E/DX2 analytically ! ! D11 D(1,7,9,10) -93.2112 calculate D2E/DX2 analytically ! ! D12 D(1,7,9,11) 86.7906 calculate D2E/DX2 analytically ! ! D13 D(8,7,9,10) 86.7881 calculate D2E/DX2 analytically ! ! D14 D(8,7,9,11) -93.2101 calculate D2E/DX2 analytically ! ! D15 D(7,9,11,12) 120.7079 calculate D2E/DX2 analytically ! ! D16 D(7,9,11,13) -120.7108 calculate D2E/DX2 analytically ! ! D17 D(7,9,11,14) -0.0017 calculate D2E/DX2 analytically ! ! D18 D(10,9,11,12) -59.2903 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,13) 59.2909 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,14) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.249175 -1.262595 0.681218 2 1 0 1.113823 -1.874404 0.457542 3 6 0 -0.648730 -1.721960 1.773765 4 1 0 -1.051251 -2.721528 1.549554 5 1 0 -0.096009 -1.799237 2.722421 6 1 0 -1.505297 -1.061234 1.951781 7 7 0 -0.000010 -0.137351 0.000023 8 1 0 -0.846893 0.206812 -0.462200 9 6 0 1.224808 0.388857 0.123356 10 1 0 1.465192 1.068124 0.931336 11 6 0 2.308295 0.064776 -0.842010 12 1 0 2.676261 0.978950 -1.332227 13 1 0 3.164353 -0.393425 -0.323689 14 1 0 2.003292 -0.627108 -1.635888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082570 0.000000 3 C 1.486912 2.205056 0.000000 4 H 2.138598 2.568590 1.100650 0.000000 5 H 2.138608 2.568856 1.100645 1.771645 0.000000 6 H 2.175557 3.123105 1.096338 1.767631 1.767662 7 N 1.338766 2.113599 2.465357 3.191258 3.191008 8 H 2.160539 3.003630 2.959556 3.558665 3.837951 9 C 1.997590 2.290491 3.269487 4.109621 3.645196 10 H 2.640740 3.001069 3.600406 4.590876 3.723855 11 C 2.884807 2.622217 4.333440 4.976909 4.686191 12 H 3.869009 3.712966 5.291282 5.991039 5.643046 13 H 3.203678 2.647318 4.550155 5.167245 4.678146 14 H 2.974853 2.594099 4.456193 4.885066 4.977530 6 7 8 9 10 6 H 0.000000 7 N 2.632263 0.000000 8 H 2.805127 1.024358 0.000000 9 C 3.591570 1.338763 2.160547 0.000000 10 H 3.794638 2.113606 2.833644 1.082599 0.000000 11 C 4.859696 2.465390 3.181138 1.486911 2.205059 12 H 5.694953 3.191151 3.710224 2.138608 2.568727 13 H 5.237305 3.191168 4.058271 2.138609 2.568728 14 H 5.036867 2.632353 3.193199 2.175583 3.123140 11 12 13 14 11 C 0.000000 12 H 1.100648 0.000000 13 H 1.100655 1.771665 0.000000 14 H 1.096345 1.767631 1.767636 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780423 -0.310140 -0.223174 2 1 0 -0.356319 -1.284742 -0.428709 3 6 0 -2.224381 -0.253370 0.127068 4 1 0 -2.836864 -0.670050 -0.686979 5 1 0 -2.428301 -0.853083 1.027169 6 1 0 -2.594075 0.759921 0.323346 7 7 0 -0.032773 0.798822 -0.282484 8 1 0 -0.179460 1.695896 -0.754766 9 6 0 0.970160 0.346404 0.480227 10 1 0 0.990352 0.528767 1.547165 11 6 0 2.099550 -0.425493 -0.102488 12 1 0 3.055852 0.085879 0.085688 13 1 0 2.166989 -1.421885 0.360217 14 1 0 2.021800 -0.576857 -1.185547 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6154461 2.7719328 2.5974618 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.474785395138 -0.586080578315 -0.421737530327 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 -0.673344802892 -2.427810857517 -0.810142444905 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 C3 Shell 3 SP 6 bf 6 - 9 -4.203470882814 -0.478799661852 0.240124156769 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 H4 Shell 4 S 6 bf 10 - 10 -5.360896372911 -1.266211929167 -1.298201495812 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 H5 Shell 5 S 6 bf 11 - 11 -4.588823476932 -1.612093273407 1.941067768686 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 -4.902090381381 1.436041997097 0.611035805471 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 N7 Shell 7 SP 6 bf 13 - 16 -0.061932430835 1.509553890343 -0.533817209623 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.339130073488 3.204778106404 -1.426301311100 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 C9 Shell 9 SP 6 bf 18 - 21 1.833337163280 0.654609368303 0.907498053155 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 H10 Shell 10 S 6 bf 22 - 22 1.871494498766 0.999223877051 2.923718231222 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 3.967574273111 -0.804065271124 -0.193673740150 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 5.774723795714 0.162287417239 0.161926132421 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 4.095015066949 -2.686973547663 0.680710950473 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 H14 Shell 14 S 6 bf 29 - 29 3.820647811384 -1.090102164516 -2.240358805775 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.0644632663 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.103595322939 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0056 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=2.31D-02 Max=1.92D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=4.41D-03 Max=3.70D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=8.81D-04 Max=7.85D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=1.85D-04 Max=1.84D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=3.64D-05 Max=2.70D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=5.82D-06 Max=2.92D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=8.97D-07 Max=4.95D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 33 RMS=1.15D-07 Max=5.80D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 9 RMS=1.60D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=1.24D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21270 -0.97092 -0.93188 -0.78752 -0.75858 Alpha occ. eigenvalues -- -0.61264 -0.60776 -0.54276 -0.51413 -0.50535 Alpha occ. eigenvalues -- -0.48893 -0.47098 -0.45194 -0.34612 -0.26578 Alpha virt. eigenvalues -- 0.01887 0.11157 0.15887 0.19166 0.20072 Alpha virt. eigenvalues -- 0.20545 0.21136 0.22445 0.22768 0.23072 Alpha virt. eigenvalues -- 0.24261 0.25206 0.26473 0.26626 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21270 -0.97092 -0.93188 -0.78752 -0.75858 1 1 C 1S 0.36706 0.35001 0.11229 -0.42425 -0.20815 2 1PX 0.13892 -0.23200 -0.08143 -0.19004 -0.00472 3 1PY 0.16966 -0.01523 -0.12398 0.11186 -0.08820 4 1PZ 0.00636 0.02249 0.03650 0.00982 0.15366 5 2 H 1S 0.12093 0.11763 0.10612 -0.29304 -0.07846 6 3 C 1S 0.10047 0.59637 0.27243 0.25073 0.15473 7 1PX 0.06965 0.06471 0.00340 -0.20519 -0.13424 8 1PY 0.01963 -0.00908 -0.03041 0.04800 -0.02859 9 1PZ -0.01146 -0.02252 0.00137 0.03697 0.07587 10 4 H 1S 0.03076 0.26184 0.12868 0.15256 0.08919 11 5 H 1S 0.03314 0.25674 0.13284 0.13693 0.12988 12 6 H 1S 0.04708 0.25396 0.10764 0.18551 0.08822 13 7 N 1S 0.73171 -0.08725 -0.27222 0.24042 -0.10280 14 1PX 0.00660 -0.19560 0.07268 0.06546 0.34962 15 1PY -0.13881 -0.04417 -0.10748 0.47338 -0.03601 16 1PZ 0.06164 -0.03247 0.04812 -0.13023 0.32146 17 8 H 1S 0.20301 -0.02569 -0.15153 0.35289 -0.16829 18 9 C 1S 0.32833 -0.25864 0.26680 -0.03091 0.47776 19 1PX -0.17310 -0.05506 0.20197 0.10818 -0.12355 20 1PY 0.03573 -0.00430 -0.14702 0.13612 0.13402 21 1PZ -0.12639 0.05578 -0.00400 -0.03317 0.10784 22 10 H 1S 0.09366 -0.09271 0.11856 -0.01750 0.29563 23 11 C 1S 0.09869 -0.27481 0.59448 0.13178 -0.25949 24 1PX -0.06486 0.03635 -0.02109 0.07505 -0.16542 25 1PY 0.02901 -0.03459 0.00752 0.02206 0.13377 26 1PZ 0.00216 -0.01689 0.02998 -0.01593 0.11094 27 12 H 1S 0.02796 -0.11888 0.26619 0.10100 -0.15422 28 13 H 1S 0.03459 -0.11187 0.27506 0.04701 -0.16634 29 14 H 1S 0.05021 -0.11638 0.25816 0.06267 -0.18801 6 7 8 9 10 O O O O O Eigenvalues -- -0.61264 -0.60776 -0.54276 -0.51413 -0.50535 1 1 C 1S -0.05269 0.19646 0.03668 -0.05405 0.06031 2 1PX -0.01932 -0.23215 -0.17622 0.27995 -0.12121 3 1PY 0.51271 -0.16756 -0.07540 -0.07444 0.02964 4 1PZ 0.11508 -0.01034 0.31832 0.02545 0.05423 5 2 H 1S -0.33909 0.14587 -0.02551 0.10978 -0.02774 6 3 C 1S 0.00187 -0.07775 -0.00858 -0.01660 0.01625 7 1PX 0.03348 0.31382 0.33242 -0.18701 0.27433 8 1PY 0.31813 -0.09042 -0.12622 -0.15630 0.28619 9 1PZ 0.06535 -0.11821 0.34262 0.51618 0.34876 10 4 H 1S -0.12228 -0.07293 -0.27642 -0.16288 -0.36852 11 5 H 1S -0.08152 -0.10601 0.19140 0.38018 0.06510 12 6 H 1S 0.18833 -0.16828 -0.11909 0.00197 0.17824 13 7 N 1S -0.02464 -0.03015 0.02084 0.03281 -0.06022 14 1PX -0.40730 -0.16945 0.06107 -0.12248 0.04133 15 1PY -0.19169 0.36601 0.15341 0.01523 0.01241 16 1PZ 0.16449 -0.09420 0.35800 -0.17595 -0.16247 17 8 H 1S -0.14188 0.26870 -0.02529 0.10916 0.04604 18 9 C 1S 0.02395 0.17526 -0.11655 -0.02784 0.08837 19 1PX 0.01803 0.20729 -0.27825 0.03925 0.27076 20 1PY -0.06820 0.03231 0.21962 -0.23268 -0.10070 21 1PZ 0.30588 0.38386 0.02891 0.11197 -0.24242 22 10 H 1S 0.18706 0.33544 -0.02836 0.03686 -0.12252 23 11 C 1S 0.03545 -0.04059 0.04201 -0.01470 0.00660 24 1PX 0.10651 0.00572 0.29103 -0.17498 -0.26154 25 1PY -0.05343 0.07855 -0.14705 -0.28126 0.40410 26 1PZ 0.14682 0.25334 -0.20008 0.23831 -0.07694 27 12 H 1S 0.07748 0.03760 0.12599 -0.17868 -0.03650 28 13 H 1S 0.08878 0.00844 0.06725 0.23803 -0.29516 29 14 H 1S -0.08159 -0.18364 0.15141 -0.13575 0.03255 11 12 13 14 15 O O O O O Eigenvalues -- -0.48893 -0.47098 -0.45194 -0.34612 -0.26578 1 1 C 1S -0.00424 0.06017 -0.00535 0.01392 0.07744 2 1PX 0.14284 0.25237 -0.16591 0.19264 -0.02389 3 1PY 0.09677 -0.30008 -0.01392 -0.10972 0.07043 4 1PZ -0.06950 -0.10007 0.06835 0.42432 -0.41830 5 2 H 1S -0.04133 0.32759 -0.07284 0.14397 0.10244 6 3 C 1S -0.01089 -0.03698 0.03514 -0.06219 -0.04639 7 1PX -0.13422 -0.22115 0.18045 -0.19224 -0.09273 8 1PY -0.36597 0.46770 0.07034 0.00058 -0.01364 9 1PZ 0.14223 0.10708 -0.06460 -0.09517 0.09454 10 4 H 1S 0.07427 -0.11747 -0.04394 0.12962 -0.05211 11 5 H 1S 0.24568 -0.11136 -0.07912 -0.08226 0.08290 12 6 H 1S -0.20538 0.38190 0.01032 0.01447 0.00438 13 7 N 1S 0.04735 -0.02325 0.04827 0.00211 0.02793 14 1PX -0.10431 0.09444 0.24367 -0.36228 -0.17290 15 1PY -0.16286 0.08099 -0.03959 0.28233 0.06232 16 1PZ -0.06325 -0.00463 0.05382 0.50800 0.32665 17 8 H 1S -0.07354 0.05251 -0.07012 0.08893 -0.16440 18 9 C 1S -0.03889 -0.06159 -0.03998 -0.05902 -0.02612 19 1PX 0.11465 -0.10996 -0.00429 0.08367 0.38562 20 1PY 0.05233 0.14362 -0.01318 -0.20316 0.61967 21 1PZ 0.01103 0.12293 -0.35077 -0.12650 -0.10729 22 10 H 1S -0.00984 0.07188 -0.29115 -0.21860 -0.05559 23 11 C 1S -0.00175 -0.03488 0.02144 0.07705 0.04049 24 1PX 0.35996 0.35809 0.09495 -0.17016 -0.14184 25 1PY 0.46534 0.04819 -0.08051 0.18674 -0.05466 26 1PZ 0.13244 0.04879 0.58419 0.07295 0.04659 27 12 H 1S 0.40234 0.23995 0.11954 0.00321 -0.13420 28 13 H 1S -0.25456 -0.01500 0.26065 -0.08540 0.11108 29 14 H 1S -0.16224 -0.07239 -0.43693 -0.03678 -0.00068 16 17 18 19 20 V V V V V Eigenvalues -- 0.01887 0.11157 0.15887 0.19166 0.20072 1 1 C 1S 0.06804 -0.26845 -0.32761 0.07802 0.05092 2 1PX 0.23990 -0.21474 0.58464 -0.00523 0.07612 3 1PY 0.01345 -0.35076 0.02127 0.08778 -0.22690 4 1PZ 0.65174 0.05482 -0.17271 -0.03490 -0.03857 5 2 H 1S -0.00562 0.07280 0.04008 0.01786 -0.28967 6 3 C 1S 0.01439 0.03356 0.21601 -0.01298 0.00293 7 1PX 0.01949 0.03380 0.62358 -0.04639 0.00497 8 1PY 0.00479 -0.01128 0.01442 0.05775 -0.54040 9 1PZ -0.03725 -0.00726 -0.15638 -0.02590 -0.12483 10 4 H 1S 0.10674 -0.04672 0.09177 -0.01586 -0.32100 11 5 H 1S -0.08995 -0.06287 0.11675 0.06796 -0.21242 12 6 H 1S -0.00615 0.05434 0.05826 -0.06419 0.57557 13 7 N 1S 0.00114 0.54398 -0.00446 0.02299 -0.02576 14 1PX 0.08675 -0.03054 0.02774 0.10061 -0.12934 15 1PY -0.16114 -0.08309 0.05117 0.07727 -0.09902 16 1PZ -0.32424 -0.00246 0.11200 0.15429 0.02655 17 8 H 1S -0.00313 -0.50519 0.01960 0.01291 0.11153 18 9 C 1S -0.06228 -0.20685 -0.05643 0.26757 0.09149 19 1PX 0.36863 0.23026 0.07365 0.49058 0.03188 20 1PY 0.43255 -0.16785 -0.02423 -0.33487 0.01883 21 1PZ -0.00404 0.21444 0.07442 -0.17281 -0.07372 22 10 H 1S 0.06355 0.05353 -0.03858 -0.00722 -0.00697 23 11 C 1S -0.03958 0.02127 -0.00238 -0.18072 -0.01311 24 1PX 0.04796 -0.02008 0.00324 0.49927 0.07605 25 1PY -0.06772 0.01348 -0.00322 -0.34327 -0.02919 26 1PZ -0.02629 0.01494 0.01196 -0.19014 -0.04913 27 12 H 1S -0.08354 -0.03145 -0.00384 -0.12845 -0.03871 28 13 H 1S 0.07415 -0.05403 -0.01945 -0.14069 0.01705 29 14 H 1S 0.01220 0.04433 0.01564 -0.04699 -0.03285 21 22 23 24 25 V V V V V Eigenvalues -- 0.20545 0.21136 0.22445 0.22768 0.23072 1 1 C 1S 0.00756 0.41501 -0.15540 0.12988 0.09495 2 1PX -0.00666 0.16524 -0.08100 0.07295 0.05067 3 1PY -0.01363 0.00967 0.47337 0.02567 0.29884 4 1PZ -0.09665 -0.05681 0.07176 0.00157 -0.00153 5 2 H 1S -0.03463 -0.38034 0.52308 -0.10265 0.14601 6 3 C 1S -0.01696 -0.04463 0.10528 -0.03094 0.04155 7 1PX 0.16324 -0.07646 -0.05921 -0.00739 -0.04560 8 1PY -0.11270 0.00394 -0.27523 -0.01647 -0.13525 9 1PZ 0.60563 0.02192 -0.00830 -0.01314 0.00657 10 4 H 1S 0.52454 0.01648 -0.19439 0.00449 -0.08337 11 5 H 1S -0.54296 0.01056 -0.20871 0.02007 -0.09961 12 6 H 1S 0.06517 0.01016 0.15088 0.03596 0.07481 13 7 N 1S -0.00507 0.03924 -0.03850 0.02084 0.02070 14 1PX -0.01775 0.43130 0.16272 0.10907 0.28972 15 1PY 0.01252 0.13290 0.07819 0.10513 0.18516 16 1PZ 0.02488 0.15318 -0.02164 0.02354 0.06959 17 8 H 1S 0.00373 -0.00006 -0.04138 -0.07867 -0.10557 18 9 C 1S 0.04033 -0.24753 -0.01719 -0.13825 -0.21498 19 1PX 0.01527 0.12181 0.00248 0.07896 0.06909 20 1PY -0.03495 -0.07795 0.00035 -0.00692 -0.15246 21 1PZ -0.02741 0.34168 0.08995 -0.02984 0.08158 22 10 H 1S -0.00258 -0.13107 -0.08538 0.15505 0.12569 23 11 C 1S -0.01062 0.06895 -0.03305 0.04365 0.01109 24 1PX 0.03575 -0.03671 -0.05519 -0.39188 0.01816 25 1PY -0.03589 0.02572 -0.16333 -0.38407 0.37046 26 1PZ -0.01881 0.28158 0.24319 -0.26491 -0.35571 27 12 H 1S -0.00047 -0.09694 0.10742 0.55059 -0.14035 28 13 H 1S -0.01966 -0.16258 -0.25352 -0.24550 0.46607 29 14 H 1S -0.01233 0.27746 0.23284 -0.38264 -0.31735 26 27 28 29 V V V V Eigenvalues -- 0.24261 0.25206 0.26473 0.26626 1 1 C 1S -0.03138 0.01104 -0.06350 -0.16595 2 1PX 0.12895 0.05499 -0.06313 -0.19924 3 1PY -0.12237 0.00932 0.01859 -0.05543 4 1PZ -0.05564 -0.01386 0.01242 -0.01220 5 2 H 1S -0.10001 -0.01934 0.08889 0.11044 6 3 C 1S 0.61566 0.07904 -0.03333 -0.08492 7 1PX -0.18559 -0.01079 0.00662 0.01244 8 1PY 0.05282 -0.00575 -0.00083 0.02133 9 1PZ 0.06945 0.00221 -0.00102 0.01129 10 4 H 1S -0.36353 -0.04600 0.01713 0.05377 11 5 H 1S -0.39367 -0.04889 0.01720 0.04350 12 6 H 1S -0.45011 -0.04400 0.01858 0.02724 13 7 N 1S -0.00280 -0.02921 -0.00520 0.00555 14 1PX -0.03355 -0.01323 0.04829 0.16181 15 1PY -0.08923 0.05008 -0.14113 -0.52731 16 1PZ 0.05749 0.05089 0.01237 0.31815 17 8 H 1S 0.11132 -0.00838 0.12686 0.55808 18 9 C 1S 0.02013 -0.36486 -0.01447 -0.26138 19 1PX 0.03444 -0.06455 -0.07877 0.22151 20 1PY 0.02068 -0.04704 0.09104 -0.06103 21 1PZ 0.06240 -0.46137 0.21159 0.08853 22 10 H 1S -0.07255 0.67825 -0.16002 0.10761 23 11 C 1S 0.00396 0.17670 0.61229 -0.11605 24 1PX -0.02565 0.09193 0.12051 -0.09529 25 1PY -0.01651 -0.00599 -0.07219 0.03010 26 1PZ -0.05171 0.20148 -0.10178 -0.01831 27 12 H 1S 0.03385 -0.20769 -0.38049 0.11449 28 13 H 1S 0.00851 -0.19195 -0.36035 0.08760 29 14 H 1S -0.05181 0.06699 -0.42223 0.04277 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10459 2 1PX -0.02988 0.88716 3 1PY -0.11485 -0.09643 0.96867 4 1PZ -0.09789 -0.04009 -0.06692 1.03677 5 2 H 1S 0.61264 0.32470 -0.67106 -0.14331 0.85406 6 3 C 1S 0.23396 -0.41929 0.03610 0.09772 -0.03273 7 1PX 0.47753 -0.64683 0.05259 0.19386 -0.06473 8 1PY 0.00203 0.02298 0.09052 -0.01362 0.01043 9 1PZ -0.10438 0.20328 -0.01060 0.11280 0.01613 10 4 H 1S -0.01346 -0.02964 -0.01760 -0.03813 0.00333 11 5 H 1S 0.00728 0.00174 -0.00514 0.03413 0.00198 12 6 H 1S 0.01763 0.01312 0.01343 0.00322 0.06197 13 7 N 1S 0.23588 0.22354 0.38883 -0.05491 -0.02856 14 1PX -0.34502 -0.14744 -0.43476 -0.08170 -0.03247 15 1PY -0.33945 -0.27795 -0.38294 0.22321 0.05940 16 1PZ 0.04547 0.06476 0.01052 0.51513 0.06400 17 8 H 1S -0.03522 -0.02907 -0.11583 0.10495 0.07041 18 9 C 1S 0.00635 0.04636 -0.00545 0.07812 -0.00551 19 1PX -0.02517 -0.14545 0.06430 -0.41780 0.02228 20 1PY -0.02479 -0.22884 0.02647 -0.59457 0.03474 21 1PZ 0.00631 0.01046 0.03035 0.00171 -0.00235 22 10 H 1S 0.01067 -0.00053 0.02327 -0.08898 -0.00680 23 11 C 1S -0.00042 0.00585 0.02470 0.03252 0.01192 24 1PX -0.00967 -0.00903 -0.02849 -0.01215 -0.02599 25 1PY 0.02865 0.03376 0.01197 0.08175 -0.00355 26 1PZ 0.00592 0.00235 -0.00290 0.01482 0.00244 27 12 H 1S 0.00983 0.03064 -0.01988 0.08063 -0.00493 28 13 H 1S -0.01183 -0.03080 -0.00120 -0.08292 0.01785 29 14 H 1S 0.00082 0.00298 0.01313 -0.01759 0.01366 6 7 8 9 10 6 3 C 1S 1.08435 7 1PX -0.02618 1.06911 8 1PY 0.00319 0.00451 1.18793 9 1PZ 0.00805 0.02641 -0.00190 1.17068 10 4 H 1S 0.49445 -0.45052 -0.32552 -0.63357 0.83415 11 5 H 1S 0.49637 -0.13253 -0.46579 0.68891 0.03302 12 6 H 1S 0.50073 -0.25122 0.79408 0.14414 0.03040 13 7 N 1S -0.01420 -0.02531 -0.03475 0.00578 0.02277 14 1PX 0.05135 0.07635 0.00698 -0.00687 -0.03597 15 1PY -0.01938 -0.01688 0.01288 -0.01350 0.00022 16 1PZ -0.04426 -0.07903 0.00374 -0.02741 0.05405 17 8 H 1S 0.00545 0.01857 0.01857 -0.00658 0.00078 18 9 C 1S 0.02619 0.04229 0.00921 -0.02299 0.00579 19 1PX -0.03514 -0.04828 -0.01150 0.05492 -0.04495 20 1PY -0.01783 -0.01406 0.00329 0.05605 -0.07395 21 1PZ -0.02323 -0.03540 -0.01059 0.00840 0.00692 22 10 H 1S 0.00616 0.01300 -0.00182 0.00554 -0.00923 23 11 C 1S -0.00105 -0.00175 -0.00147 -0.00319 0.00484 24 1PX 0.00377 0.00629 0.00151 0.00154 -0.00333 25 1PY -0.00381 -0.00744 -0.00123 -0.00476 0.01188 26 1PZ -0.00169 -0.00345 -0.00004 -0.00144 0.00170 27 12 H 1S 0.00275 0.00229 0.00168 -0.00843 0.01001 28 13 H 1S 0.00115 0.00383 0.00115 0.00674 -0.01202 29 14 H 1S -0.00078 -0.00084 -0.00117 0.00164 -0.00072 11 12 13 14 15 11 5 H 1S 0.83245 12 6 H 1S 0.03066 0.83719 13 7 N 1S 0.03110 -0.02430 1.39608 14 1PX -0.01390 0.01423 -0.01830 1.25092 15 1PY -0.04249 0.01985 0.07306 -0.11136 1.14204 16 1PZ -0.04468 -0.00102 -0.01871 -0.24291 0.14055 17 8 H 1S -0.02021 0.02367 0.55473 -0.09877 0.64023 18 9 C 1S -0.01355 0.00518 0.23181 0.42408 -0.13535 19 1PX 0.05482 -0.00785 -0.29384 -0.37052 0.22868 20 1PY 0.06349 0.00548 0.20916 0.15513 0.21866 21 1PZ 0.00808 -0.00703 -0.27617 -0.39747 0.12113 22 10 H 1S 0.01367 -0.00017 -0.03037 0.02184 -0.01040 23 11 C 1S -0.00180 -0.00278 -0.00777 -0.04042 0.02362 24 1PX -0.00136 0.00287 0.02483 0.05526 -0.03740 25 1PY -0.00767 -0.00110 -0.01608 -0.03094 0.00020 26 1PZ -0.00168 0.00039 0.02296 -0.01083 0.01001 27 12 H 1S -0.01129 0.00202 0.01984 0.03496 -0.03419 28 13 H 1S 0.00913 0.00104 0.03388 0.02513 0.01581 29 14 H 1S 0.00319 -0.00139 -0.02378 -0.02228 0.00856 16 17 18 19 20 16 1PZ 1.44119 17 8 H 1S -0.37256 0.74542 18 9 C 1S 0.19482 -0.01858 1.07922 19 1PX -0.11709 0.00341 0.05684 0.95456 20 1PY 0.47361 -0.15486 -0.01019 0.16541 1.25281 21 1PZ -0.09214 0.08073 0.11708 -0.09164 -0.03183 22 10 H 1S -0.06070 0.04962 0.60962 -0.04804 0.08555 23 11 C 1S 0.04608 0.01176 0.23924 0.34356 -0.17445 24 1PX -0.05358 -0.02960 -0.38477 -0.37896 0.25650 25 1PY 0.00285 0.02154 0.25886 0.36362 -0.03966 26 1PZ 0.02841 -0.00500 0.17467 0.24384 -0.12947 27 12 H 1S -0.02998 0.00341 -0.00447 0.02087 -0.01112 28 13 H 1S 0.05292 -0.02607 -0.00330 0.00494 -0.00804 29 14 H 1S -0.00889 0.01702 0.01800 -0.02085 0.00556 21 22 23 24 25 21 1PZ 1.02133 22 10 H 1S 0.75687 0.84944 23 11 C 1S -0.19045 -0.02235 1.07511 24 1PX 0.25682 0.03331 0.02113 1.09992 25 1PY -0.18057 -0.01767 -0.02295 0.04962 1.11347 26 1PZ -0.03766 -0.02339 -0.01522 0.03588 -0.02652 27 12 H 1S 0.01081 0.00900 0.48842 0.73576 0.40282 28 13 H 1S 0.00428 -0.00655 0.50338 0.02016 -0.75330 29 14 H 1S -0.00617 0.06191 0.50233 -0.09404 -0.09596 26 27 28 29 26 1PZ 1.14184 27 12 H 1S 0.15212 0.85614 28 13 H 1S 0.37786 0.02352 0.85619 29 14 H 1S -0.83736 0.02659 0.02203 0.85721 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10459 2 1PX 0.00000 0.88716 3 1PY 0.00000 0.00000 0.96867 4 1PZ 0.00000 0.00000 0.00000 1.03677 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85406 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08435 7 1PX 0.00000 1.06911 8 1PY 0.00000 0.00000 1.18793 9 1PZ 0.00000 0.00000 0.00000 1.17068 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83415 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83245 12 6 H 1S 0.00000 0.83719 13 7 N 1S 0.00000 0.00000 1.39608 14 1PX 0.00000 0.00000 0.00000 1.25092 15 1PY 0.00000 0.00000 0.00000 0.00000 1.14204 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.44119 17 8 H 1S 0.00000 0.74542 18 9 C 1S 0.00000 0.00000 1.07922 19 1PX 0.00000 0.00000 0.00000 0.95456 20 1PY 0.00000 0.00000 0.00000 0.00000 1.25281 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.02133 22 10 H 1S 0.00000 0.84944 23 11 C 1S 0.00000 0.00000 1.07511 24 1PX 0.00000 0.00000 0.00000 1.09992 25 1PY 0.00000 0.00000 0.00000 0.00000 1.11347 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.14184 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.85619 29 14 H 1S 0.00000 0.00000 0.00000 0.85721 Gross orbital populations: 1 1 1 C 1S 1.10459 2 1PX 0.88716 3 1PY 0.96867 4 1PZ 1.03677 5 2 H 1S 0.85406 6 3 C 1S 1.08435 7 1PX 1.06911 8 1PY 1.18793 9 1PZ 1.17068 10 4 H 1S 0.83415 11 5 H 1S 0.83245 12 6 H 1S 0.83719 13 7 N 1S 1.39608 14 1PX 1.25092 15 1PY 1.14204 16 1PZ 1.44119 17 8 H 1S 0.74542 18 9 C 1S 1.07922 19 1PX 0.95456 20 1PY 1.25281 21 1PZ 1.02133 22 10 H 1S 0.84944 23 11 C 1S 1.07511 24 1PX 1.09992 25 1PY 1.11347 26 1PZ 1.14184 27 12 H 1S 0.85614 28 13 H 1S 0.85619 29 14 H 1S 0.85721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.997200 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854061 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.512068 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834148 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837192 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 N 5.230227 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.745418 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.307922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849436 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.430337 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856187 0.000000 14 H 0.000000 0.857207 Mulliken charges: 1 1 C 0.002800 2 H 0.145939 3 C -0.512068 4 H 0.165852 5 H 0.167549 6 H 0.162808 7 N -0.230227 8 H 0.254582 9 C -0.307922 10 H 0.150564 11 C -0.430337 12 H 0.143856 13 H 0.143813 14 H 0.142793 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148739 3 C -0.015859 7 N 0.024355 9 C -0.157359 11 C 0.000124 APT charges: 1 1 C 0.002800 2 H 0.145939 3 C -0.512068 4 H 0.165852 5 H 0.167549 6 H 0.162808 7 N -0.230227 8 H 0.254582 9 C -0.307922 10 H 0.150564 11 C -0.430337 12 H 0.143856 13 H 0.143813 14 H 0.142793 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.148739 3 C -0.015859 7 N 0.024355 9 C -0.157359 11 C 0.000124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3023 Y= 0.0284 Z= -0.5635 Tot= 1.4193 N-N= 1.170644632663D+02 E-N=-1.964443375339D+02 KE=-1.854145002565D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.212696 -1.059858 2 O -0.970919 -0.981539 3 O -0.931880 -0.945321 4 O -0.787518 -0.764540 5 O -0.758584 -0.755768 6 O -0.612636 -0.579729 7 O -0.607761 -0.587943 8 O -0.542757 -0.511114 9 O -0.514127 -0.502253 10 O -0.505346 -0.494860 11 O -0.488932 -0.495539 12 O -0.470976 -0.469224 13 O -0.451943 -0.468608 14 O -0.346125 -0.355746 15 O -0.265776 -0.298682 16 V 0.018875 -0.256019 17 V 0.111567 -0.231993 18 V 0.158868 -0.159103 19 V 0.191662 -0.153520 20 V 0.200716 -0.220919 21 V 0.205452 -0.215491 22 V 0.211359 -0.185284 23 V 0.224448 -0.202375 24 V 0.227685 -0.215225 25 V 0.230716 -0.182986 26 V 0.242609 -0.225223 27 V 0.252058 -0.220726 28 V 0.264734 -0.220670 29 V 0.266261 -0.133359 Total kinetic energy from orbitals=-1.854145002565D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.402 8.122 25.165 11.974 1.246 20.443 Calling FoFJK, ICntrl= 100147 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 0.000026343 -0.017402120 0.033558029 2 1 0.002795537 -0.007291076 0.000040187 3 6 -0.001849484 -0.005861180 0.003077824 4 1 -0.000268785 -0.000123104 0.000750547 5 1 -0.000614514 0.000108926 0.000289419 6 1 0.000119216 0.000675937 -0.000285020 7 7 -0.087401801 0.010478053 -0.040541633 8 1 0.011630661 -0.007915539 0.000851960 9 6 0.069504127 0.018593281 0.008652167 10 1 0.001395904 -0.006909858 0.005805672 11 6 0.005623511 0.015255790 -0.011692332 12 1 0.001779842 -0.001027206 -0.001495678 13 1 -0.001495321 0.000792830 0.000583238 14 1 -0.001245237 0.000625266 0.000405617 ------------------------------------------------------------------- Cartesian Forces: Max 0.087401801 RMS 0.020046171 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080081866 RMS 0.013543850 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08793 -0.00070 0.00008 0.00014 0.01333 Eigenvalues --- 0.01960 0.02462 0.04470 0.04571 0.04598 Eigenvalues --- 0.04701 0.08725 0.09806 0.10275 0.10740 Eigenvalues --- 0.11111 0.11322 0.11703 0.12383 0.12962 Eigenvalues --- 0.13213 0.15681 0.18291 0.25890 0.25942 Eigenvalues --- 0.26157 0.26166 0.26411 0.27911 0.28027 Eigenvalues --- 0.28069 0.28333 0.43738 0.44198 0.65328 Eigenvalues --- 0.84322 Eigenvectors required to have negative eigenvalues: A11 D8 D10 A12 D7 1 -0.54428 -0.43921 -0.35000 0.28532 -0.26511 A10 D13 D9 D14 R3 1 0.25896 -0.24453 -0.17591 -0.15130 0.09924 RFO step: Lambda0=1.498447755D-08 Lambda=-2.62861895D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10823685 RMS(Int)= 0.06361357 Iteration 2 RMS(Cart)= 0.11615102 RMS(Int)= 0.01788868 Iteration 3 RMS(Cart)= 0.01256227 RMS(Int)= 0.01451094 Iteration 4 RMS(Cart)= 0.00049400 RMS(Int)= 0.01450938 Iteration 5 RMS(Cart)= 0.00001891 RMS(Int)= 0.01450937 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.01450937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04576 0.00635 0.00000 0.01104 0.01104 2.05680 R2 2.80986 0.00600 0.00000 0.00377 0.00377 2.81362 R3 2.52990 0.04421 0.00000 0.05017 0.05017 2.58007 R4 2.07993 0.00006 0.00000 -0.00053 -0.00053 2.07940 R5 2.07992 -0.00007 0.00000 -0.00056 -0.00056 2.07936 R6 2.07178 0.00027 0.00000 -0.00055 -0.00055 2.07123 R7 1.93576 -0.01266 0.00000 -0.06471 -0.06471 1.87104 R8 2.52989 0.08008 0.00000 0.09187 0.09187 2.62176 R9 2.04581 0.00031 0.00000 -0.00649 -0.00649 2.03932 R10 2.80985 0.00791 0.00000 -0.00655 -0.00655 2.80330 R11 2.07992 0.00041 0.00000 -0.00204 -0.00204 2.07788 R12 2.07994 -0.00122 0.00000 -0.00318 -0.00318 2.07676 R13 2.07179 -0.00034 0.00000 0.00213 0.00213 2.07392 A1 2.04827 -0.00469 0.00000 0.00508 0.00427 2.05253 A2 2.11594 0.00339 0.00000 -0.04746 -0.04817 2.06777 A3 2.11898 0.00131 0.00000 0.04238 0.04162 2.16060 A4 1.93022 0.00133 0.00000 0.00854 0.00854 1.93875 A5 1.93023 0.00084 0.00000 0.00208 0.00207 1.93231 A6 1.98769 -0.00143 0.00000 -0.00675 -0.00674 1.98095 A7 1.87074 -0.00064 0.00000 -0.00446 -0.00447 1.86627 A8 1.86990 0.00005 0.00000 0.00061 0.00062 1.87052 A9 1.86995 -0.00018 0.00000 -0.00028 -0.00028 1.86967 A10 2.29946 -0.00479 0.00000 -0.05138 -0.09481 2.20465 A11 1.68424 0.00744 0.00000 -0.01996 -0.07355 1.61069 A12 2.29948 -0.00265 0.00000 0.07133 0.00287 2.30236 A13 2.11592 -0.00610 0.00000 -0.00031 -0.00035 2.11556 A14 2.11903 0.00966 0.00000 -0.02915 -0.02919 2.08985 A15 2.04824 -0.00356 0.00000 0.02946 0.02942 2.07766 A16 1.93023 0.00437 0.00000 0.01931 0.01935 1.94958 A17 1.93023 -0.00212 0.00000 -0.00461 -0.00473 1.92550 A18 1.98772 -0.00227 0.00000 -0.02500 -0.02503 1.96269 A19 1.87076 -0.00066 0.00000 0.00411 0.00407 1.87483 A20 1.86989 -0.00089 0.00000 0.00168 0.00179 1.87168 A21 1.86989 0.00160 0.00000 0.00583 0.00566 1.87556 D1 -1.03442 0.00061 0.00000 0.03322 0.03365 -1.00077 D2 1.03518 0.00118 0.00000 0.03440 0.03484 1.07002 D3 -3.14117 0.00057 0.00000 0.03085 0.03130 -3.10988 D4 2.10720 -0.00079 0.00000 -0.03972 -0.04017 2.06703 D5 -2.10639 -0.00021 0.00000 -0.03855 -0.03898 -2.14537 D6 0.00045 -0.00082 0.00000 -0.04209 -0.04253 -0.04208 D7 2.27228 0.00371 0.00000 0.40443 0.38347 2.65574 D8 -0.86933 -0.00539 0.00000 -0.17615 -0.15385 -1.02317 D9 -0.86935 0.00515 0.00000 0.48020 0.45789 -0.41145 D10 2.27223 -0.00394 0.00000 -0.10038 -0.07942 2.19281 D11 -1.62684 0.01572 0.00000 0.40506 0.40839 -1.21845 D12 1.51478 0.02015 0.00000 0.38807 0.39156 1.90634 D13 1.51474 0.00662 0.00000 -0.17553 -0.17902 1.33572 D14 -1.62682 0.01105 0.00000 -0.19252 -0.19585 -1.82268 D15 2.10675 -0.00205 0.00000 0.04522 0.04522 2.15197 D16 -2.10680 -0.00145 0.00000 0.05963 0.05963 -2.04717 D17 -0.00003 -0.00253 0.00000 0.04629 0.04645 0.04642 D18 -1.03481 0.00222 0.00000 0.02887 0.02876 -1.00606 D19 1.03482 0.00282 0.00000 0.04327 0.04317 1.07799 D20 -3.14159 0.00174 0.00000 0.02993 0.02998 -3.11161 Item Value Threshold Converged? Maximum Force 0.080082 0.000450 NO RMS Force 0.013544 0.000300 NO Maximum Displacement 0.652660 0.001800 NO RMS Displacement 0.207985 0.001200 NO Predicted change in Energy=-1.720122D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239646 -1.332937 0.718516 2 1 0 1.102568 -1.982136 0.582321 3 6 0 -0.701660 -1.659683 1.824870 4 1 0 -1.098426 -2.680503 1.718483 5 1 0 -0.189439 -1.614776 2.797690 6 1 0 -1.561622 -0.982487 1.881372 7 7 0 0.036984 -0.322989 -0.177593 8 1 0 -0.834683 0.078034 -0.421936 9 6 0 1.273391 0.243409 0.096829 10 1 0 1.471279 0.722751 1.043224 11 6 0 2.355333 0.174687 -0.915733 12 1 0 2.728824 1.174489 -1.180208 13 1 0 3.206088 -0.402057 -0.526729 14 1 0 2.028725 -0.307127 -1.846124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088413 0.000000 3 C 1.488905 2.214304 0.000000 4 H 2.146230 2.573510 1.100370 0.000000 5 H 2.141614 2.590771 1.100348 1.768254 0.000000 6 H 2.172467 3.128056 1.096048 1.767580 1.767007 7 N 1.365313 2.113222 2.518374 3.231429 3.251506 8 H 2.108472 3.000961 2.843500 3.501496 3.694311 9 C 1.984941 2.284280 3.241714 4.099334 3.589899 10 H 2.418307 2.768536 3.317925 4.317580 3.361572 11 C 3.069175 2.909548 4.496779 5.198044 4.844332 12 H 4.011029 3.964278 5.369474 6.157209 5.667445 13 H 3.349172 2.855072 4.730976 5.362941 4.904289 14 H 3.290968 3.092048 4.770807 5.302679 5.309915 6 7 8 9 10 6 H 0.000000 7 N 2.688832 0.000000 8 H 2.637872 0.990114 0.000000 9 C 3.567172 1.387378 2.177255 0.000000 10 H 3.578941 2.154338 2.807101 1.079163 0.000000 11 C 4.950291 2.483400 3.229455 1.483443 2.217981 12 H 5.695063 3.239395 3.804705 2.148492 2.594058 13 H 5.372793 3.189258 4.070540 2.130908 2.596056 14 H 5.219284 2.598322 3.221143 2.156080 3.117647 11 12 13 14 11 C 0.000000 12 H 1.099567 0.000000 13 H 1.098973 1.772092 0.000000 14 H 1.097471 1.768833 1.770875 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840892 -0.247003 -0.320400 2 1 0 -0.472420 -1.141023 -0.820000 3 6 0 -2.268949 -0.231004 0.100592 4 1 0 -2.936487 -0.401145 -0.757464 5 1 0 -2.469652 -1.033065 0.826665 6 1 0 -2.576323 0.711622 0.567817 7 7 0 0.001148 0.819827 -0.190309 8 1 0 -0.263709 1.771907 -0.129309 9 6 0 0.932235 0.069906 0.513616 10 1 0 0.731134 -0.272485 1.517070 11 6 0 2.221769 -0.290075 -0.125227 12 1 0 3.080194 0.057816 0.467330 13 1 0 2.308744 -1.381404 -0.221018 14 1 0 2.325508 0.138042 -1.130412 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0830788 2.6045201 2.4925185 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.3875864415 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987744 -0.155928 0.006791 -0.001183 Ang= -17.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.858282758823E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0046 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 0.004383444 -0.005768921 0.017631903 2 1 -0.002507749 -0.007065638 -0.001156362 3 6 0.001024275 0.000087101 0.000855246 4 1 0.000198640 0.000091364 -0.000279817 5 1 -0.000319105 0.000061979 0.000224314 6 1 -0.000114056 0.000265643 -0.000196939 7 7 -0.020070502 -0.008089902 -0.019323290 8 1 -0.001671268 0.005958248 -0.003842213 9 6 0.015551507 0.009217141 0.007614721 10 1 0.002264757 -0.000400206 0.001644800 11 6 0.001046670 0.005808007 -0.002394760 12 1 -0.000081454 -0.000108274 0.000077770 13 1 0.000358210 -0.000105964 -0.000315624 14 1 -0.000063369 0.000049421 -0.000539748 ------------------------------------------------------------------- Cartesian Forces: Max 0.020070502 RMS 0.006458193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024107881 RMS 0.005083281 Search for a saddle point. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08751 -0.00137 0.00008 0.00016 0.01349 Eigenvalues --- 0.02024 0.02699 0.04470 0.04571 0.04597 Eigenvalues --- 0.04701 0.07851 0.08767 0.10285 0.10739 Eigenvalues --- 0.11119 0.11318 0.11698 0.12393 0.12960 Eigenvalues --- 0.13213 0.15680 0.18307 0.25891 0.25942 Eigenvalues --- 0.26158 0.26167 0.26469 0.27912 0.28029 Eigenvalues --- 0.28062 0.28330 0.43734 0.44188 0.65231 Eigenvalues --- 0.83640 Eigenvectors required to have negative eigenvalues: A11 D8 D10 D7 D13 1 0.58664 0.43109 0.33646 0.26417 0.26320 A12 A10 D14 D9 R3 1 -0.23644 -0.21947 0.17249 0.16955 -0.09958 RFO step: Lambda0=1.843211159D-04 Lambda=-7.03214534D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11542588 RMS(Int)= 0.04703755 Iteration 2 RMS(Cart)= 0.05434109 RMS(Int)= 0.01399425 Iteration 3 RMS(Cart)= 0.00485821 RMS(Int)= 0.01373037 Iteration 4 RMS(Cart)= 0.00005396 RMS(Int)= 0.01373036 Iteration 5 RMS(Cart)= 0.00000144 RMS(Int)= 0.01373036 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.01373036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05680 0.00237 0.00000 0.00222 0.00222 2.05902 R2 2.81362 -0.00016 0.00000 -0.00919 -0.00919 2.80444 R3 2.58007 0.02072 0.00000 0.01761 0.01761 2.59768 R4 2.07940 -0.00013 0.00000 0.00187 0.00187 2.08127 R5 2.07936 0.00005 0.00000 0.00142 0.00142 2.08078 R6 2.07123 0.00024 0.00000 0.00097 0.00097 2.07220 R7 1.87104 0.00483 0.00000 0.03266 0.03266 1.90370 R8 2.62176 0.02411 0.00000 0.04336 0.04336 2.66512 R9 2.03932 0.00168 0.00000 0.00013 0.00013 2.03946 R10 2.80330 0.00282 0.00000 -0.00827 -0.00827 2.79503 R11 2.07788 -0.00014 0.00000 0.00022 0.00022 2.07810 R12 2.07676 0.00022 0.00000 0.00080 0.00080 2.07756 R13 2.07392 0.00045 0.00000 0.00361 0.00361 2.07753 A1 2.05253 -0.00249 0.00000 0.01081 0.00964 2.06217 A2 2.06777 0.00468 0.00000 -0.04322 -0.04415 2.02362 A3 2.16060 -0.00231 0.00000 0.02694 0.02590 2.18650 A4 1.93875 -0.00050 0.00000 0.00132 0.00132 1.94007 A5 1.93231 0.00071 0.00000 0.00172 0.00172 1.93403 A6 1.98095 -0.00042 0.00000 0.00161 0.00161 1.98256 A7 1.86627 0.00005 0.00000 -0.00280 -0.00280 1.86347 A8 1.87052 0.00029 0.00000 -0.00170 -0.00170 1.86882 A9 1.86967 -0.00011 0.00000 -0.00057 -0.00057 1.86910 A10 2.20465 -0.00016 0.00000 -0.11377 -0.17508 2.02958 A11 1.61069 0.00423 0.00000 0.00114 -0.04151 1.56918 A12 2.30236 -0.00765 0.00000 -0.20021 -0.24332 2.05903 A13 2.11556 0.00056 0.00000 0.04075 0.04010 2.15566 A14 2.08985 0.00195 0.00000 -0.04027 -0.04087 2.04898 A15 2.07766 -0.00248 0.00000 -0.00140 -0.00195 2.07570 A16 1.94958 -0.00029 0.00000 -0.01252 -0.01252 1.93706 A17 1.92550 0.00068 0.00000 0.01399 0.01401 1.93951 A18 1.96269 0.00013 0.00000 -0.00179 -0.00182 1.96088 A19 1.87483 -0.00017 0.00000 0.00375 0.00379 1.87862 A20 1.87168 -0.00014 0.00000 0.00178 0.00174 1.87343 A21 1.87556 -0.00024 0.00000 -0.00506 -0.00507 1.87049 D1 -1.00077 0.00078 0.00000 0.05046 0.05091 -0.94986 D2 1.07002 0.00099 0.00000 0.04892 0.04937 1.11939 D3 -3.10988 0.00107 0.00000 0.05055 0.05100 -3.05887 D4 2.06703 -0.00102 0.00000 -0.03985 -0.04030 2.02673 D5 -2.14537 -0.00082 0.00000 -0.04139 -0.04184 -2.18720 D6 -0.04208 -0.00073 0.00000 -0.03975 -0.04020 -0.08228 D7 2.65574 -0.00044 0.00000 0.34795 0.33610 2.99184 D8 -1.02317 -0.00810 0.00000 -0.16111 -0.14774 -1.17092 D9 -0.41145 0.00166 0.00000 0.43683 0.42346 0.01200 D10 2.19281 -0.00600 0.00000 -0.07223 -0.06039 2.13243 D11 -1.21845 0.00537 0.00000 0.30123 0.27881 -0.93964 D12 1.90634 0.00776 0.00000 0.23708 0.21369 2.12003 D13 1.33572 0.00131 0.00000 -0.20368 -0.18028 1.15543 D14 -1.82268 0.00370 0.00000 -0.26782 -0.24541 -2.06809 D15 2.15197 -0.00119 0.00000 0.11481 0.11448 2.26645 D16 -2.04717 -0.00115 0.00000 0.12070 0.12032 -1.92684 D17 0.04642 -0.00090 0.00000 0.12274 0.12236 0.16878 D18 -1.00606 0.00118 0.00000 0.05248 0.05287 -0.95318 D19 1.07799 0.00122 0.00000 0.05837 0.05872 1.13671 D20 -3.11161 0.00147 0.00000 0.06041 0.06076 -3.05085 Item Value Threshold Converged? Maximum Force 0.024108 0.000450 NO RMS Force 0.005083 0.000300 NO Maximum Displacement 0.392302 0.001800 NO RMS Displacement 0.135617 0.001200 NO Predicted change in Energy=-5.311763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252347 -1.383375 0.739299 2 1 0 1.102637 -2.060185 0.660967 3 6 0 -0.724730 -1.610195 1.833034 4 1 0 -1.112263 -2.640919 1.812471 5 1 0 -0.250668 -1.468609 2.816720 6 1 0 -1.591368 -0.939511 1.793409 7 7 0 0.087288 -0.501959 -0.302565 8 1 0 -0.766647 0.032495 -0.303754 9 6 0 1.278697 0.155527 0.067922 10 1 0 1.466009 0.534671 1.060851 11 6 0 2.356702 0.231095 -0.941947 12 1 0 2.726792 1.261331 -1.046596 13 1 0 3.209728 -0.402159 -0.659089 14 1 0 2.022485 -0.099530 -1.935741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089587 0.000000 3 C 1.484043 2.217093 0.000000 4 H 2.143659 2.563005 1.101361 0.000000 5 H 2.139151 2.613172 1.101099 1.767816 0.000000 6 H 2.169665 3.129855 1.096561 1.767680 1.767649 7 N 1.374634 2.094611 2.539359 3.238433 3.283072 8 H 2.032485 2.967190 2.695561 3.427097 3.500986 9 C 1.967831 2.300451 3.201111 4.071885 3.540150 10 H 2.292438 2.650514 3.161655 4.158942 3.169099 11 C 3.140288 3.064633 4.537190 5.279110 4.880056 12 H 4.038164 4.072606 5.333942 6.175772 5.589549 13 H 3.415314 2.988550 4.811443 5.458961 5.019253 14 H 3.455067 3.381299 4.902343 5.507667 5.443114 6 7 8 9 10 6 H 0.000000 7 N 2.720743 0.000000 8 H 2.454191 1.007396 0.000000 9 C 3.523306 1.410320 2.082478 0.000000 10 H 3.472378 2.198722 2.664411 1.079233 0.000000 11 C 4.943657 2.469092 3.194064 1.479067 2.212847 12 H 5.617458 3.260330 3.777032 2.135868 2.561043 13 H 5.417934 3.144312 4.015812 2.137390 2.622289 14 H 5.260424 2.564021 3.234204 2.152427 3.113108 11 12 13 14 11 C 0.000000 12 H 1.099683 0.000000 13 H 1.099396 1.774989 0.000000 14 H 1.099382 1.771600 1.769455 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868578 -0.191276 -0.373696 2 1 0 -0.552186 -0.966982 -1.070386 3 6 0 -2.272405 -0.212163 0.107154 4 1 0 -2.981235 -0.220836 -0.735746 5 1 0 -2.470132 -1.120121 0.697862 6 1 0 -2.532983 0.645950 0.738175 7 7 0 0.028103 0.828849 -0.161732 8 1 0 -0.307400 1.613762 0.373241 9 6 0 0.905080 -0.076525 0.470892 10 1 0 0.614938 -0.709609 1.295371 11 6 0 2.259873 -0.225773 -0.103479 12 1 0 3.030575 -0.127776 0.674800 13 1 0 2.384577 -1.211788 -0.573476 14 1 0 2.473304 0.529884 -0.872940 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8944419 2.5694961 2.4705002 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.3574694137 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994950 -0.100321 0.002694 0.001607 Ang= -11.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.842044007652E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0046 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 0.017215716 -0.018186200 0.013507432 2 1 -0.003517808 -0.010096841 0.000441527 3 6 0.002011122 0.002835107 0.002892344 4 1 0.000456569 0.000132492 -0.000761856 5 1 -0.000519148 -0.000077790 0.000351148 6 1 -0.000260284 0.000149236 -0.000241591 7 7 -0.026563524 0.010728301 -0.014930139 8 1 -0.007225363 0.003392244 -0.010711858 9 6 0.012917526 0.004951399 0.010449053 10 1 0.000479640 0.005661005 0.000398702 11 6 0.004326391 0.000274536 -0.000471253 12 1 0.000019939 -0.000043280 0.000171777 13 1 0.000738840 0.000148275 -0.000643384 14 1 -0.000079618 0.000131516 -0.000451901 ------------------------------------------------------------------- Cartesian Forces: Max 0.026563524 RMS 0.007747849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030303941 RMS 0.006187150 Search for a saddle point. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08320 -0.00094 0.00007 0.00623 0.01397 Eigenvalues --- 0.01999 0.03386 0.04472 0.04570 0.04597 Eigenvalues --- 0.04701 0.05960 0.08855 0.10266 0.10743 Eigenvalues --- 0.11106 0.11308 0.11692 0.12389 0.12960 Eigenvalues --- 0.13194 0.15670 0.18275 0.25891 0.25943 Eigenvalues --- 0.26158 0.26167 0.26514 0.27907 0.28029 Eigenvalues --- 0.28057 0.28330 0.43733 0.44183 0.65165 Eigenvalues --- 0.84417 Eigenvectors required to have negative eigenvalues: A11 D8 D10 D13 D14 1 0.66798 0.44506 0.32924 0.27907 0.20520 D7 A12 R3 A10 D9 1 0.20454 -0.10106 -0.09734 -0.09646 0.08871 RFO step: Lambda0=2.550399284D-03 Lambda=-7.56716018D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12426561 RMS(Int)= 0.03819098 Iteration 2 RMS(Cart)= 0.05315175 RMS(Int)= 0.00688720 Iteration 3 RMS(Cart)= 0.00247059 RMS(Int)= 0.00646884 Iteration 4 RMS(Cart)= 0.00000980 RMS(Int)= 0.00646884 Iteration 5 RMS(Cart)= 0.00000021 RMS(Int)= 0.00646884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00349 0.00000 0.00175 0.00175 2.06077 R2 2.80444 0.00007 0.00000 -0.00025 -0.00025 2.80418 R3 2.59768 0.03030 0.00000 0.00958 0.00958 2.60726 R4 2.08127 -0.00027 0.00000 0.00014 0.00014 2.08141 R5 2.08078 0.00008 0.00000 -0.00036 -0.00036 2.08042 R6 2.07220 0.00031 0.00000 0.00164 0.00164 2.07384 R7 1.90370 0.00794 0.00000 0.02265 0.02265 1.92636 R8 2.66512 0.02322 0.00000 0.01655 0.01655 2.68167 R9 2.03946 0.00244 0.00000 -0.00011 -0.00011 2.03935 R10 2.79503 0.00463 0.00000 0.00091 0.00091 2.79594 R11 2.07810 -0.00005 0.00000 -0.00114 -0.00114 2.07696 R12 2.07756 0.00032 0.00000 0.00197 0.00197 2.07952 R13 2.07753 0.00039 0.00000 -0.00010 -0.00010 2.07743 A1 2.06217 -0.00371 0.00000 -0.00775 -0.00775 2.05443 A2 2.02362 0.00775 0.00000 0.03037 0.03035 2.05397 A3 2.18650 -0.00429 0.00000 -0.02355 -0.02356 2.16294 A4 1.94007 -0.00142 0.00000 -0.00601 -0.00601 1.93406 A5 1.93403 0.00128 0.00000 0.00548 0.00548 1.93951 A6 1.98256 -0.00022 0.00000 -0.00103 -0.00104 1.98152 A7 1.86347 0.00018 0.00000 0.00211 0.00212 1.86559 A8 1.86882 0.00043 0.00000 0.00104 0.00103 1.86985 A9 1.86910 -0.00021 0.00000 -0.00137 -0.00137 1.86773 A10 2.02958 0.01073 0.00000 0.19178 0.18009 2.20966 A11 1.56918 -0.00550 0.00000 0.16236 0.14101 1.71019 A12 2.05903 -0.00082 0.00000 0.01886 -0.01291 2.04612 A13 2.15566 0.00082 0.00000 -0.01100 -0.01100 2.14466 A14 2.04898 0.00263 0.00000 0.01544 0.01544 2.06442 A15 2.07570 -0.00334 0.00000 -0.00490 -0.00490 2.07080 A16 1.93706 -0.00049 0.00000 -0.00046 -0.00047 1.93658 A17 1.93951 0.00143 0.00000 -0.00263 -0.00263 1.93688 A18 1.96088 -0.00002 0.00000 0.00435 0.00435 1.96522 A19 1.87862 -0.00051 0.00000 -0.00388 -0.00389 1.87473 A20 1.87343 -0.00005 0.00000 0.00354 0.00353 1.87696 A21 1.87049 -0.00043 0.00000 -0.00107 -0.00107 1.86942 D1 -0.94986 0.00033 0.00000 0.01707 0.01704 -0.93282 D2 1.11939 0.00047 0.00000 0.01939 0.01935 1.13873 D3 -3.05887 0.00098 0.00000 0.02090 0.02085 -3.03802 D4 2.02673 -0.00082 0.00000 0.01305 0.01310 2.03983 D5 -2.18720 -0.00068 0.00000 0.01537 0.01540 -2.17180 D6 -0.08228 -0.00017 0.00000 0.01688 0.01691 -0.06537 D7 2.99184 -0.00632 0.00000 -0.11396 -0.12632 2.86553 D8 -1.17092 -0.00723 0.00000 0.05938 0.07162 -1.09929 D9 0.01200 -0.00426 0.00000 -0.10693 -0.11917 -0.10717 D10 2.13243 -0.00516 0.00000 0.06641 0.07877 2.21120 D11 -0.93964 -0.00729 0.00000 -0.09899 -0.09538 -1.03502 D12 2.12003 -0.00579 0.00000 -0.10565 -0.10203 2.01800 D13 1.15543 0.00167 0.00000 0.23114 0.22752 1.38295 D14 -2.06809 0.00317 0.00000 0.22448 0.22087 -1.84722 D15 2.26645 -0.00085 0.00000 0.31471 0.31472 2.58117 D16 -1.92684 -0.00087 0.00000 0.30777 0.30778 -1.61906 D17 0.16878 -0.00042 0.00000 0.30754 0.30754 0.47632 D18 -0.95318 0.00076 0.00000 0.30801 0.30801 -0.64518 D19 1.13671 0.00075 0.00000 0.30107 0.30107 1.43778 D20 -3.05085 0.00119 0.00000 0.30084 0.30083 -2.75002 Item Value Threshold Converged? Maximum Force 0.030304 0.000450 NO RMS Force 0.006187 0.000300 NO Maximum Displacement 0.432496 0.001800 NO RMS Displacement 0.144174 0.001200 NO Predicted change in Energy=-3.765810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273171 -1.403854 0.841577 2 1 0 1.136228 -2.069571 0.807374 3 6 0 -0.767184 -1.674848 1.864421 4 1 0 -1.117662 -2.717021 1.799616 5 1 0 -0.370028 -1.533606 2.881435 6 1 0 -1.650615 -1.030319 1.772321 7 7 0 0.127057 -0.490648 -0.182282 8 1 0 -0.716588 0.032268 -0.414588 9 6 0 1.311042 0.256513 0.049466 10 1 0 1.510959 0.763538 0.980907 11 6 0 2.361466 0.246603 -0.992442 12 1 0 2.903123 1.202706 -1.013701 13 1 0 3.100003 -0.546097 -0.799695 14 1 0 1.956037 0.073012 -1.999427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090512 0.000000 3 C 1.483909 2.212721 0.000000 4 H 2.139314 2.546322 1.101435 0.000000 5 H 2.142792 2.618739 1.100908 1.769113 0.000000 6 H 2.169507 3.126925 1.097428 1.769109 1.767295 7 N 1.379703 2.119161 2.528041 3.230168 3.274327 8 H 2.149423 3.056771 2.847927 3.552767 3.665492 9 C 2.112211 2.452682 3.367973 4.219424 3.748409 10 H 2.499824 2.863048 3.451994 4.437818 3.525193 11 C 3.232430 3.178868 4.652106 5.355650 5.063311 12 H 4.141601 4.140776 5.480425 6.280583 5.776937 13 H 3.379423 2.959739 4.829775 5.409069 5.154318 14 H 3.617247 3.625035 5.039868 5.627134 5.640444 6 7 8 9 10 6 H 0.000000 7 N 2.696634 0.000000 8 H 2.604625 1.019384 0.000000 9 C 3.659997 1.419076 2.092108 0.000000 10 H 3.720190 2.200268 2.728393 1.079177 0.000000 11 C 5.036986 2.488469 3.139151 1.479547 2.210134 12 H 5.786610 3.356374 3.851126 2.135492 2.471731 13 H 5.423846 3.036886 3.879327 2.136735 2.722269 14 H 5.333982 2.639109 3.107459 2.155842 3.091490 11 12 13 14 11 C 0.000000 12 H 1.099081 0.000000 13 H 1.100437 1.772814 0.000000 14 H 1.099329 1.773368 1.769551 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923859 -0.299981 -0.297997 2 1 0 -0.638478 -1.217376 -0.813906 3 6 0 -2.342352 -0.151373 0.111613 4 1 0 -3.015750 -0.307592 -0.745877 5 1 0 -2.615734 -0.897903 0.873160 6 1 0 -2.576289 0.835474 0.530845 7 7 0 0.005092 0.718498 -0.240273 8 1 0 -0.175559 1.693242 -0.002822 9 6 0 0.995965 0.039028 0.514889 10 1 0 0.810909 -0.358494 1.500969 11 6 0 2.303121 -0.229172 -0.124229 12 1 0 3.114403 -0.210209 0.617013 13 1 0 2.313400 -1.222156 -0.598401 14 1 0 2.550208 0.504517 -0.904725 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6483229 2.4217008 2.3570657 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.3377474863 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996249 0.086333 -0.005010 0.003135 Ang= 9.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.830432225614E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0045 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 -0.006187820 0.008862469 -0.004904782 2 1 -0.000790913 0.001535132 0.000358097 3 6 -0.000295575 0.000185124 0.000017379 4 1 -0.000144342 0.000057581 0.000268263 5 1 0.000142387 0.000152209 -0.000184362 6 1 0.000205173 -0.000023024 -0.000077099 7 7 0.006773965 0.006574902 0.007701396 8 1 0.000241715 -0.011140689 0.000202045 9 6 0.000588211 -0.004180183 -0.002683804 10 1 -0.000103171 -0.006759125 0.001542112 11 6 -0.000640886 0.005020178 -0.002119833 12 1 0.000457092 -0.000218934 -0.000415798 13 1 -0.000234592 -0.000087991 0.000114840 14 1 -0.000011244 0.000022351 0.000181546 ------------------------------------------------------------------- Cartesian Forces: Max 0.011140689 RMS 0.003521122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011233102 RMS 0.003213589 Search for a saddle point. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08740 -0.00678 0.00008 0.00543 0.01408 Eigenvalues --- 0.02016 0.03694 0.04474 0.04571 0.04597 Eigenvalues --- 0.04702 0.08341 0.08839 0.10315 0.10743 Eigenvalues --- 0.11130 0.11318 0.11706 0.12391 0.12963 Eigenvalues --- 0.13188 0.15709 0.18287 0.25891 0.25943 Eigenvalues --- 0.26158 0.26167 0.26584 0.27941 0.28041 Eigenvalues --- 0.28060 0.28329 0.43749 0.44201 0.65316 Eigenvalues --- 0.84699 Eigenvectors required to have negative eigenvalues: A11 D8 D10 D13 D14 1 -0.61598 -0.48511 -0.36893 -0.28738 -0.21711 A12 D7 A10 R3 D4 1 0.15779 -0.14435 0.13936 0.10173 -0.06544 RFO step: Lambda0=5.597806780D-05 Lambda=-1.24654665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.19174521 RMS(Int)= 0.04775306 Iteration 2 RMS(Cart)= 0.06452904 RMS(Int)= 0.00361796 Iteration 3 RMS(Cart)= 0.00350048 RMS(Int)= 0.00239685 Iteration 4 RMS(Cart)= 0.00001418 RMS(Int)= 0.00239684 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00239684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06077 -0.00157 0.00000 -0.01315 -0.01315 2.04762 R2 2.80418 0.00001 0.00000 0.00548 0.00548 2.80966 R3 2.60726 -0.01123 0.00000 0.00693 0.00693 2.61419 R4 2.08141 -0.00002 0.00000 -0.00284 -0.00284 2.07857 R5 2.08042 -0.00010 0.00000 -0.00232 -0.00232 2.07810 R6 2.07384 -0.00017 0.00000 -0.00189 -0.00189 2.07195 R7 1.92636 -0.00596 0.00000 -0.04734 -0.04734 1.87902 R8 2.68167 -0.00377 0.00000 -0.04547 -0.04547 2.63620 R9 2.03935 -0.00186 0.00000 0.00637 0.00637 2.04572 R10 2.79594 0.00124 0.00000 0.00713 0.00713 2.80307 R11 2.07696 0.00004 0.00000 -0.00383 -0.00383 2.07314 R12 2.07952 -0.00007 0.00000 0.00148 0.00148 2.08101 R13 2.07743 -0.00017 0.00000 -0.00026 -0.00026 2.07718 A1 2.05443 0.00056 0.00000 0.00125 0.00124 2.05566 A2 2.05397 0.00018 0.00000 0.01879 0.01878 2.07276 A3 2.16294 -0.00067 0.00000 -0.01885 -0.01886 2.14408 A4 1.93406 0.00059 0.00000 0.00499 0.00499 1.93906 A5 1.93951 -0.00041 0.00000 -0.00416 -0.00417 1.93533 A6 1.98152 -0.00024 0.00000 -0.00793 -0.00795 1.97358 A7 1.86559 -0.00001 0.00000 0.00343 0.00343 1.86902 A8 1.86985 -0.00007 0.00000 0.00191 0.00192 1.87177 A9 1.86773 0.00015 0.00000 0.00251 0.00248 1.87020 A10 2.20966 -0.00838 0.00000 -0.04526 -0.05476 2.15490 A11 1.71019 -0.00228 0.00000 -0.06521 -0.07018 1.64001 A12 2.04612 0.00921 0.00000 0.25814 0.25900 2.30512 A13 2.14466 -0.00467 0.00000 -0.03689 -0.03698 2.10768 A14 2.06442 0.00356 0.00000 0.02421 0.02414 2.08856 A15 2.07080 0.00113 0.00000 0.01435 0.01429 2.08509 A16 1.93658 0.00109 0.00000 0.01017 0.01016 1.94674 A17 1.93688 -0.00053 0.00000 -0.00787 -0.00790 1.92898 A18 1.96522 -0.00024 0.00000 -0.00264 -0.00269 1.96253 A19 1.87473 -0.00020 0.00000 -0.00018 -0.00016 1.87457 A20 1.87696 -0.00026 0.00000 0.00714 0.00711 1.88406 A21 1.86942 0.00012 0.00000 -0.00664 -0.00670 1.86272 D1 -0.93282 -0.00021 0.00000 0.01122 0.01123 -0.92159 D2 1.13873 -0.00011 0.00000 0.01607 0.01607 1.15480 D3 -3.03802 -0.00039 0.00000 0.01065 0.01068 -3.02734 D4 2.03983 0.00035 0.00000 0.02150 0.02148 2.06131 D5 -2.17180 0.00045 0.00000 0.02634 0.02632 -2.14548 D6 -0.06537 0.00018 0.00000 0.02093 0.02093 -0.04444 D7 2.86553 -0.00170 0.00000 -0.32847 -0.32396 2.54157 D8 -1.09929 0.00236 0.00000 -0.04912 -0.05360 -1.15289 D9 -0.10717 -0.00230 0.00000 -0.33717 -0.33269 -0.43986 D10 2.21120 0.00177 0.00000 -0.05783 -0.06234 2.14886 D11 -1.03502 0.00846 0.00000 0.24452 0.23942 -0.79560 D12 2.01800 0.00872 0.00000 0.26777 0.26223 2.28023 D13 1.38295 0.00210 0.00000 0.32624 0.33178 1.71473 D14 -1.84722 0.00236 0.00000 0.34949 0.35459 -1.49262 D15 2.58117 0.00015 0.00000 0.22634 0.22621 2.80738 D16 -1.61906 0.00027 0.00000 0.22762 0.22744 -1.39162 D17 0.47632 -0.00012 0.00000 0.21178 0.21164 0.68796 D18 -0.64518 0.00009 0.00000 0.24589 0.24606 -0.39912 D19 1.43778 0.00021 0.00000 0.24717 0.24729 1.68506 D20 -2.75002 -0.00018 0.00000 0.23133 0.23149 -2.51854 Item Value Threshold Converged? Maximum Force 0.011233 0.000450 NO RMS Force 0.003214 0.000300 NO Maximum Displacement 0.882130 0.001800 NO RMS Displacement 0.241882 0.001200 NO Predicted change in Energy=-1.198794D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.299699 -1.439792 0.866892 2 1 0 1.140840 -2.120830 0.919438 3 6 0 -0.767789 -1.576518 1.892745 4 1 0 -1.138950 -2.610739 1.942571 5 1 0 -0.386112 -1.321707 2.892092 6 1 0 -1.632368 -0.929728 1.702171 7 7 0 0.176473 -0.618345 -0.239340 8 1 0 -0.698263 -0.354390 -0.631595 9 6 0 1.327857 0.112468 0.054427 10 1 0 1.517914 0.465764 1.059899 11 6 0 2.344022 0.337723 -1.002415 12 1 0 3.003339 1.178787 -0.754538 13 1 0 2.978900 -0.553833 -1.123849 14 1 0 1.891446 0.539815 -1.983517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083554 0.000000 3 C 1.486809 2.210535 0.000000 4 H 2.144274 2.546419 1.099934 0.000000 5 H 2.141429 2.619455 1.099681 1.769169 0.000000 6 H 2.165812 3.118025 1.096428 1.768347 1.767120 7 N 1.383368 2.128433 2.521014 3.234301 3.258386 8 H 2.102258 2.984679 2.805481 3.451325 3.667357 9 C 2.031433 2.402257 3.259420 4.131111 3.612048 10 H 2.269899 2.617705 3.176316 4.159676 3.190188 11 C 3.291371 3.344495 4.661506 5.431156 5.037313 12 H 4.098250 4.142290 5.368539 6.228439 5.571244 13 H 3.453416 3.163694 4.917662 5.530866 5.295348 14 H 3.818027 4.008689 5.155173 5.875666 5.694216 6 7 8 9 10 6 H 0.000000 7 N 2.671765 0.000000 8 H 2.578765 0.994334 0.000000 9 C 3.544597 1.395017 2.189463 0.000000 10 H 3.504881 2.159347 2.906071 1.082549 0.000000 11 C 4.973218 2.488899 3.141978 1.483323 2.225306 12 H 5.654294 3.389142 4.008442 2.144458 2.450932 13 H 5.421391 2.939407 3.715323 2.135002 2.818299 14 H 5.306705 2.706404 3.055142 2.157191 3.067147 11 12 13 14 11 C 0.000000 12 H 1.097056 0.000000 13 H 1.101221 1.771712 0.000000 14 H 1.099194 1.776227 1.765688 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935298 -0.179082 -0.413199 2 1 0 -0.720669 -0.864579 -1.224443 3 6 0 -2.317895 -0.163463 0.133413 4 1 0 -3.058754 -0.023518 -0.667461 5 1 0 -2.554205 -1.116110 0.629316 6 1 0 -2.480191 0.633094 0.869151 7 7 0 0.021059 0.756684 -0.061871 8 1 0 -0.199049 1.670889 0.261365 9 6 0 0.931367 -0.199909 0.387955 10 1 0 0.609691 -1.013877 1.025053 11 6 0 2.338807 -0.150186 -0.077755 12 1 0 3.002693 -0.719035 0.584964 13 1 0 2.427607 -0.585288 -1.085470 14 1 0 2.723583 0.877465 -0.141857 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4831030 2.4456938 2.3608923 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7160793896 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982319 -0.187161 0.003719 0.002682 Ang= -21.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.803973111213E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0044 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 -0.009798534 -0.007307895 -0.001890753 2 1 0.000458797 -0.000728821 0.000828418 3 6 -0.000770028 -0.001636283 -0.001774728 4 1 -0.000154969 -0.000135223 0.000430954 5 1 0.000346450 0.000236579 -0.000129192 6 1 -0.000200678 0.000148744 0.000321212 7 7 0.009637827 -0.009898600 0.020957593 8 1 0.001340129 0.007333052 -0.006088567 9 6 -0.004054621 0.008843198 -0.011467648 10 1 0.003345013 0.002255820 -0.000885184 11 6 -0.000547291 0.000135908 -0.000387505 12 1 -0.000109978 0.000283529 -0.000147387 13 1 0.000474321 0.000163233 -0.000194008 14 1 0.000033563 0.000306760 0.000426796 ------------------------------------------------------------------- Cartesian Forces: Max 0.020957593 RMS 0.005183573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031168066 RMS 0.005414565 Search for a saddle point. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08640 0.00007 0.00088 0.01026 0.01415 Eigenvalues --- 0.02120 0.03946 0.04478 0.04572 0.04597 Eigenvalues --- 0.04703 0.08693 0.09535 0.10464 0.10777 Eigenvalues --- 0.11216 0.11336 0.11722 0.12500 0.12965 Eigenvalues --- 0.13414 0.15765 0.18539 0.25892 0.25943 Eigenvalues --- 0.26158 0.26167 0.26583 0.27948 0.28044 Eigenvalues --- 0.28061 0.28356 0.43753 0.44204 0.65321 Eigenvalues --- 0.84851 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 0.54937 0.42108 0.41748 0.35605 0.30433 A10 A12 D15 D16 R3 1 -0.19392 -0.10933 0.09631 0.09361 -0.09348 RFO step: Lambda0=6.631424643D-03 Lambda=-7.06386977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08254896 RMS(Int)= 0.00518305 Iteration 2 RMS(Cart)= 0.00631553 RMS(Int)= 0.00192610 Iteration 3 RMS(Cart)= 0.00003456 RMS(Int)= 0.00192600 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00192600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04762 0.00085 0.00000 0.00455 0.00455 2.05217 R2 2.80966 -0.00011 0.00000 -0.00270 -0.00270 2.80696 R3 2.61419 0.00292 0.00000 0.00645 0.00645 2.62064 R4 2.07857 0.00020 0.00000 0.00051 0.00051 2.07908 R5 2.07810 0.00006 0.00000 0.00092 0.00092 2.07902 R6 2.07195 0.00019 0.00000 0.00101 0.00101 2.07295 R7 1.87902 0.00317 0.00000 0.01723 0.01723 1.89624 R8 2.63620 0.00291 0.00000 0.01651 0.01651 2.65271 R9 2.04572 0.00050 0.00000 -0.00098 -0.00098 2.04474 R10 2.80307 0.00025 0.00000 0.00588 0.00588 2.80896 R11 2.07314 0.00012 0.00000 0.00135 0.00135 2.07448 R12 2.08101 0.00016 0.00000 -0.00198 -0.00198 2.07903 R13 2.07718 -0.00034 0.00000 0.00008 0.00008 2.07726 A1 2.05566 -0.00081 0.00000 -0.00221 -0.00321 2.05245 A2 2.07276 0.00105 0.00000 -0.01458 -0.01550 2.05726 A3 2.14408 -0.00031 0.00000 0.00564 0.00469 2.14877 A4 1.93906 0.00066 0.00000 0.00118 0.00118 1.94023 A5 1.93533 -0.00088 0.00000 -0.00046 -0.00046 1.93487 A6 1.97358 0.00048 0.00000 0.00163 0.00163 1.97520 A7 1.86902 -0.00001 0.00000 -0.00060 -0.00060 1.86842 A8 1.87177 -0.00021 0.00000 0.00026 0.00025 1.87203 A9 1.87020 -0.00006 0.00000 -0.00220 -0.00220 1.86800 A10 2.15490 -0.00769 0.00000 0.03208 0.02305 2.17795 A11 1.64001 0.03117 0.00000 -0.01785 -0.02245 1.61756 A12 2.30512 -0.01924 0.00000 -0.11498 -0.11561 2.18951 A13 2.10768 0.00528 0.00000 0.04942 0.04932 2.15700 A14 2.08856 -0.00228 0.00000 -0.02210 -0.02222 2.06634 A15 2.08509 -0.00295 0.00000 -0.02567 -0.02581 2.05929 A16 1.94674 -0.00016 0.00000 -0.00785 -0.00787 1.93887 A17 1.92898 0.00086 0.00000 0.01210 0.01209 1.94107 A18 1.96253 -0.00033 0.00000 -0.00167 -0.00171 1.96082 A19 1.87457 -0.00022 0.00000 0.00106 0.00107 1.87564 A20 1.88406 -0.00019 0.00000 -0.00641 -0.00646 1.87760 A21 1.86272 0.00003 0.00000 0.00301 0.00298 1.86571 D1 -0.92159 0.00052 0.00000 0.03522 0.03529 -0.88631 D2 1.15480 0.00036 0.00000 0.03493 0.03500 1.18980 D3 -3.02734 -0.00001 0.00000 0.03289 0.03296 -2.99439 D4 2.06131 0.00006 0.00000 -0.04833 -0.04840 2.01292 D5 -2.14548 -0.00010 0.00000 -0.04862 -0.04869 -2.19416 D6 -0.04444 -0.00048 0.00000 -0.05066 -0.05073 -0.09516 D7 2.54157 0.00019 0.00000 0.03091 0.03333 2.57490 D8 -1.15289 0.00098 0.00000 -0.15026 -0.15229 -1.30518 D9 -0.43986 0.00083 0.00000 0.11414 0.11616 -0.32370 D10 2.14886 0.00162 0.00000 -0.06703 -0.06945 2.07941 D11 -0.79560 -0.00472 0.00000 -0.06067 -0.06532 -0.86092 D12 2.28023 -0.00393 0.00000 -0.03258 -0.03650 2.24373 D13 1.71473 0.00519 0.00000 -0.18392 -0.18000 1.53473 D14 -1.49262 0.00599 0.00000 -0.15583 -0.15118 -1.64381 D15 2.80738 -0.00086 0.00000 -0.09165 -0.09136 2.71602 D16 -1.39162 -0.00067 0.00000 -0.08741 -0.08717 -1.47879 D17 0.68796 -0.00026 0.00000 -0.07645 -0.07620 0.61177 D18 -0.39912 0.00023 0.00000 -0.06108 -0.06131 -0.46043 D19 1.68506 0.00042 0.00000 -0.05684 -0.05712 1.62795 D20 -2.51854 0.00083 0.00000 -0.04588 -0.04614 -2.56468 Item Value Threshold Converged? Maximum Force 0.031168 0.000450 NO RMS Force 0.005415 0.000300 NO Maximum Displacement 0.244284 0.001800 NO RMS Displacement 0.084034 0.001200 NO Predicted change in Energy=-3.487494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300865 -1.459878 0.836295 2 1 0 1.089941 -2.205908 0.825973 3 6 0 -0.737592 -1.571247 1.892492 4 1 0 -1.159287 -2.586751 1.929501 5 1 0 -0.310952 -1.362712 2.884894 6 1 0 -1.574352 -0.876359 1.750073 7 7 0 0.164232 -0.645252 -0.277655 8 1 0 -0.706419 -0.277204 -0.614430 9 6 0 1.294315 0.116384 0.059020 10 1 0 1.461574 0.536999 1.041819 11 6 0 2.342606 0.320685 -0.974826 12 1 0 2.922024 1.231476 -0.775242 13 1 0 3.049428 -0.522101 -0.997076 14 1 0 1.920626 0.410545 -1.985857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085960 0.000000 3 C 1.485378 2.209102 0.000000 4 H 2.144059 2.534136 1.100202 0.000000 5 H 2.140215 2.629189 1.100168 1.769384 0.000000 6 H 2.166085 3.117711 1.096960 1.769157 1.766505 7 N 1.386783 2.123812 2.525924 3.223765 3.277539 8 H 2.125545 3.003593 2.821379 3.465644 3.685104 9 C 2.018836 2.454184 3.215333 4.101927 3.570738 10 H 2.318837 2.776371 3.163017 4.173093 3.185541 11 C 3.258722 3.346000 4.613950 5.399218 4.977211 12 H 4.087898 4.211416 5.325866 6.208993 5.529786 13 H 3.434425 3.162009 4.877687 5.526384 5.202737 14 H 3.753218 3.929663 5.102471 5.813749 5.643456 6 7 8 9 10 6 H 0.000000 7 N 2.681001 0.000000 8 H 2.589048 1.003449 0.000000 9 C 3.474831 1.403755 2.147413 0.000000 10 H 3.422872 2.195866 2.847153 1.082029 0.000000 11 C 4.919406 2.482820 3.127924 1.486435 2.211304 12 H 5.571138 3.372702 3.932883 2.142162 2.432472 13 H 5.389960 2.976086 3.783223 2.145559 2.792860 14 H 5.275241 2.667879 3.042232 2.158777 3.064888 11 12 13 14 11 C 0.000000 12 H 1.097770 0.000000 13 H 1.100173 1.772138 0.000000 14 H 1.099239 1.772657 1.766836 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924941 -0.152550 -0.436272 2 1 0 -0.738874 -0.738606 -1.331385 3 6 0 -2.293684 -0.191320 0.139390 4 1 0 -3.053684 0.016112 -0.628606 5 1 0 -2.516510 -1.185950 0.553431 6 1 0 -2.442286 0.534177 0.948644 7 7 0 0.025772 0.787272 -0.067426 8 1 0 -0.176321 1.656140 0.392071 9 6 0 0.910855 -0.195703 0.402592 10 1 0 0.619653 -0.990344 1.076783 11 6 0 2.314758 -0.174298 -0.085350 12 1 0 2.988364 -0.666950 0.627846 13 1 0 2.410083 -0.700234 -1.046955 14 1 0 2.687241 0.847975 -0.242005 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5724947 2.4845118 2.4011172 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7721392216 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.010614 -0.000517 0.000364 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.803526850577E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0044 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 -0.001817086 -0.002813484 -0.002284693 2 1 0.000677193 0.000360945 0.000433570 3 6 -0.000571146 -0.000116904 0.000420200 4 1 -0.000094109 -0.000036997 0.000260769 5 1 0.000100320 0.000049858 -0.000025007 6 1 -0.000068228 0.000004345 0.000212960 7 7 0.000865081 -0.001110337 0.004678251 8 1 -0.000139342 0.001404653 -0.001081534 9 6 0.001980913 0.001554722 -0.003332605 10 1 -0.000653426 0.000411180 -0.000210983 11 6 -0.000230434 0.000758588 0.000752322 12 1 0.000280466 -0.000026899 -0.000141248 13 1 -0.000117409 -0.000104568 0.000052536 14 1 -0.000212794 -0.000335102 0.000265462 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678251 RMS 0.001239613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005527429 RMS 0.001017467 Search for a saddle point. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07798 0.00007 0.00086 0.00992 0.01413 Eigenvalues --- 0.02276 0.03880 0.04475 0.04584 0.04600 Eigenvalues --- 0.04703 0.08269 0.09084 0.10439 0.10751 Eigenvalues --- 0.11218 0.11314 0.11731 0.12450 0.12961 Eigenvalues --- 0.13268 0.15776 0.18379 0.25893 0.25944 Eigenvalues --- 0.26158 0.26167 0.26585 0.27946 0.28044 Eigenvalues --- 0.28057 0.28350 0.43754 0.44204 0.65297 Eigenvalues --- 0.84853 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.57333 -0.44103 -0.39291 -0.33694 -0.32408 A10 A12 R3 D7 D15 1 0.15891 0.09557 0.09393 -0.09318 -0.08487 RFO step: Lambda0=2.650556081D-04 Lambda=-6.38443387D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08843610 RMS(Int)= 0.00508007 Iteration 2 RMS(Cart)= 0.00591405 RMS(Int)= 0.00012094 Iteration 3 RMS(Cart)= 0.00002663 RMS(Int)= 0.00011935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05217 0.00024 0.00000 0.00289 0.00289 2.05505 R2 2.80696 0.00107 0.00000 0.00365 0.00365 2.81061 R3 2.62064 0.00054 0.00000 -0.00612 -0.00612 2.61452 R4 2.07908 0.00008 0.00000 -0.00045 -0.00045 2.07863 R5 2.07902 0.00003 0.00000 0.00090 0.00090 2.07992 R6 2.07295 0.00003 0.00000 -0.00045 -0.00045 2.07250 R7 1.89624 0.00100 0.00000 0.00234 0.00234 1.89859 R8 2.65271 0.00144 0.00000 0.00329 0.00329 2.65600 R9 2.04474 -0.00013 0.00000 -0.00118 -0.00118 2.04356 R10 2.80896 -0.00080 0.00000 -0.00661 -0.00661 2.80235 R11 2.07448 0.00010 0.00000 0.00017 0.00017 2.07465 R12 2.07903 0.00000 0.00000 0.00067 0.00067 2.07970 R13 2.07726 -0.00019 0.00000 -0.00028 -0.00028 2.07698 A1 2.05245 -0.00021 0.00000 0.00087 0.00042 2.05287 A2 2.05726 -0.00017 0.00000 0.00114 0.00068 2.05794 A3 2.14877 0.00049 0.00000 0.00946 0.00900 2.15778 A4 1.94023 0.00036 0.00000 0.00425 0.00424 1.94447 A5 1.93487 -0.00032 0.00000 -0.00524 -0.00524 1.92963 A6 1.97520 0.00029 0.00000 0.00276 0.00275 1.97795 A7 1.86842 -0.00010 0.00000 -0.00152 -0.00151 1.86691 A8 1.87203 -0.00017 0.00000 0.00007 0.00006 1.87208 A9 1.86800 -0.00009 0.00000 -0.00055 -0.00055 1.86746 A10 2.17795 -0.00077 0.00000 0.01239 0.01237 2.19032 A11 1.61756 0.00553 0.00000 0.00617 0.00610 1.62366 A12 2.18951 -0.00309 0.00000 -0.00291 -0.00304 2.18647 A13 2.15700 -0.00061 0.00000 -0.01879 -0.01885 2.13815 A14 2.06634 0.00053 0.00000 0.00801 0.00794 2.07428 A15 2.05929 0.00009 0.00000 0.01143 0.01137 2.07066 A16 1.93887 0.00062 0.00000 0.01020 0.01021 1.94907 A17 1.94107 -0.00028 0.00000 -0.00560 -0.00561 1.93545 A18 1.96082 -0.00054 0.00000 -0.00589 -0.00591 1.95492 A19 1.87564 -0.00008 0.00000 -0.00075 -0.00074 1.87490 A20 1.87760 0.00016 0.00000 0.00384 0.00384 1.88144 A21 1.86571 0.00012 0.00000 -0.00177 -0.00182 1.86389 D1 -0.88631 -0.00011 0.00000 0.01586 0.01585 -0.87045 D2 1.18980 -0.00022 0.00000 0.01329 0.01328 1.20308 D3 -2.99439 -0.00036 0.00000 0.01073 0.01071 -2.98368 D4 2.01292 0.00039 0.00000 0.07127 0.07129 2.08421 D5 -2.19416 0.00029 0.00000 0.06871 0.06872 -2.12544 D6 -0.09516 0.00014 0.00000 0.06614 0.06615 -0.02901 D7 2.57490 0.00005 0.00000 0.03608 0.03604 2.61093 D8 -1.30518 0.00084 0.00000 0.04879 0.04886 -1.25632 D9 -0.32370 -0.00045 0.00000 -0.01945 -0.01953 -0.34322 D10 2.07941 0.00034 0.00000 -0.00674 -0.00670 2.07271 D11 -0.86092 -0.00166 0.00000 -0.08883 -0.08868 -0.94960 D12 2.24373 -0.00140 0.00000 -0.06721 -0.06729 2.17644 D13 1.53473 0.00069 0.00000 -0.06606 -0.06598 1.46875 D14 -1.64381 0.00094 0.00000 -0.04444 -0.04458 -1.68839 D15 2.71602 -0.00009 0.00000 -0.17203 -0.17211 2.54391 D16 -1.47879 0.00004 0.00000 -0.16990 -0.17000 -1.64879 D17 0.61177 -0.00037 0.00000 -0.18008 -0.18014 0.43162 D18 -0.46043 0.00013 0.00000 -0.15228 -0.15220 -0.61262 D19 1.62795 0.00027 0.00000 -0.15015 -0.15009 1.47785 D20 -2.56468 -0.00014 0.00000 -0.16033 -0.16023 -2.72491 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.358861 0.001800 NO RMS Displacement 0.088795 0.001200 NO Predicted change in Energy=-2.496675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270848 -1.451570 0.791407 2 1 0 1.065381 -2.192084 0.736778 3 6 0 -0.728606 -1.591900 1.883877 4 1 0 -1.132481 -2.614004 1.929753 5 1 0 -0.265132 -1.385558 2.860622 6 1 0 -1.581085 -0.909342 1.782923 7 7 0 0.128429 -0.575013 -0.269517 8 1 0 -0.735964 -0.163437 -0.574196 9 6 0 1.292793 0.137202 0.065779 10 1 0 1.451398 0.562704 1.047221 11 6 0 2.354052 0.296015 -0.957751 12 1 0 2.863434 1.264286 -0.866803 13 1 0 3.118318 -0.489268 -0.855803 14 1 0 1.955624 0.220644 -1.979308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087487 0.000000 3 C 1.487311 2.212340 0.000000 4 H 2.148585 2.536100 1.099962 0.000000 5 H 2.138524 2.632768 1.100644 1.768585 0.000000 6 H 2.169510 3.121479 1.096722 1.768807 1.766338 7 N 1.383544 2.122599 2.530944 3.253332 3.257245 8 H 2.130218 3.013122 2.843006 3.525942 3.676036 9 C 2.023637 2.434652 3.222007 4.114060 3.543597 10 H 2.348710 2.798972 3.177221 4.188886 3.167116 11 C 3.233163 3.274559 4.598027 5.381617 4.926234 12 H 4.104514 4.213189 5.350402 6.231308 5.541056 13 H 3.427450 3.106517 4.849791 5.508459 5.105182 14 H 3.648511 3.740443 5.041290 5.731700 5.562065 6 7 8 9 10 6 H 0.000000 7 N 2.691975 0.000000 8 H 2.612779 1.004689 0.000000 9 C 3.507566 1.405496 2.148443 0.000000 10 H 3.450237 2.185966 2.817947 1.081405 0.000000 11 C 4.944642 2.487117 3.147444 1.482938 2.214909 12 H 5.612438 3.349631 3.883256 2.146379 2.479829 13 H 5.405898 3.048036 3.878267 2.138766 2.739848 14 H 5.285789 2.625852 3.060475 2.151439 3.087252 11 12 13 14 11 C 0.000000 12 H 1.097858 0.000000 13 H 1.100529 1.772015 0.000000 14 H 1.099092 1.775099 1.765813 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914556 -0.159367 -0.429027 2 1 0 -0.692914 -0.809675 -1.271999 3 6 0 -2.291281 -0.202834 0.132072 4 1 0 -3.050187 -0.103943 -0.657990 5 1 0 -2.473849 -1.165127 0.634146 6 1 0 -2.484739 0.585405 0.869671 7 7 0 0.022622 0.799046 -0.086481 8 1 0 -0.180269 1.691309 0.328370 9 6 0 0.916253 -0.153273 0.433067 10 1 0 0.628819 -0.865216 1.194615 11 6 0 2.301114 -0.198023 -0.095387 12 1 0 3.023695 -0.473866 0.683766 13 1 0 2.388961 -0.939641 -0.903749 14 1 0 2.612954 0.768410 -0.515824 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1827747 2.4972366 2.4130054 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7940441875 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999121 0.041884 -0.000028 -0.001596 Ang= 4.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.803226723585E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177262 0.000177782 0.001697199 2 1 -0.000537292 -0.000333753 -0.000014253 3 6 0.000475705 0.000179638 -0.000441376 4 1 0.000090159 0.000014893 -0.000134257 5 1 -0.000065271 0.000020797 0.000037554 6 1 -0.000023523 -0.000015073 -0.000154858 7 7 -0.001395828 -0.001449135 -0.001346906 8 1 0.000300199 0.000326211 -0.000140911 9 6 0.000058992 0.000816391 0.001349336 10 1 0.000718185 -0.000121908 0.000054917 11 6 0.000005958 -0.000022896 -0.000744917 12 1 -0.000263152 0.000011120 0.000249839 13 1 0.000175076 0.000071746 -0.000006973 14 1 0.000283529 0.000324187 -0.000404393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697199 RMS 0.000577963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476041 RMS 0.000440299 Search for a saddle point. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07534 -0.00046 0.00176 0.00894 0.01421 Eigenvalues --- 0.02198 0.03962 0.04474 0.04587 0.04601 Eigenvalues --- 0.04706 0.08323 0.09315 0.10464 0.10754 Eigenvalues --- 0.11226 0.11336 0.11739 0.12478 0.12970 Eigenvalues --- 0.13324 0.15762 0.18416 0.25893 0.25944 Eigenvalues --- 0.26161 0.26167 0.26593 0.27945 0.28042 Eigenvalues --- 0.28059 0.28353 0.43777 0.44209 0.65312 Eigenvalues --- 0.85024 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.55825 -0.42918 -0.41461 -0.35334 -0.32927 A10 D11 R3 D15 A12 1 0.15799 -0.09281 0.09259 -0.07946 0.07939 RFO step: Lambda0=5.823022123D-07 Lambda=-5.03617593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08519433 RMS(Int)= 0.03614658 Iteration 2 RMS(Cart)= 0.04429822 RMS(Int)= 0.00171261 Iteration 3 RMS(Cart)= 0.00178256 RMS(Int)= 0.00005980 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00005977 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05505 -0.00016 0.00000 -0.00198 -0.00198 2.05308 R2 2.81061 -0.00085 0.00000 -0.00236 -0.00236 2.80825 R3 2.61452 0.00074 0.00000 0.00380 0.00380 2.61832 R4 2.07863 -0.00005 0.00000 -0.00162 -0.00162 2.07701 R5 2.07992 0.00001 0.00000 0.00195 0.00195 2.08186 R6 2.07250 0.00002 0.00000 0.00040 0.00040 2.07291 R7 1.89859 -0.00008 0.00000 0.00071 0.00071 1.89930 R8 2.65600 0.00148 0.00000 -0.00006 -0.00006 2.65594 R9 2.04356 0.00011 0.00000 0.00020 0.00020 2.04376 R10 2.80235 0.00081 0.00000 0.00338 0.00338 2.80573 R11 2.07465 -0.00009 0.00000 0.00034 0.00034 2.07500 R12 2.07970 0.00007 0.00000 -0.00014 -0.00014 2.07956 R13 2.07698 0.00025 0.00000 0.00008 0.00008 2.07706 A1 2.05287 -0.00001 0.00000 0.00341 0.00338 2.05625 A2 2.05794 0.00060 0.00000 -0.00206 -0.00208 2.05586 A3 2.15778 -0.00063 0.00000 -0.00333 -0.00335 2.15442 A4 1.94447 -0.00023 0.00000 0.00658 0.00658 1.95106 A5 1.92963 0.00020 0.00000 -0.00717 -0.00717 1.92246 A6 1.97795 -0.00016 0.00000 -0.00018 -0.00019 1.97776 A7 1.86691 0.00006 0.00000 -0.00017 -0.00016 1.86675 A8 1.87208 0.00010 0.00000 0.00105 0.00104 1.87312 A9 1.86746 0.00005 0.00000 -0.00015 -0.00017 1.86729 A10 2.19032 -0.00019 0.00000 0.01001 0.00995 2.20027 A11 1.62366 0.00009 0.00000 -0.00827 -0.00827 1.61538 A12 2.18647 -0.00043 0.00000 -0.00867 -0.00863 2.17784 A13 2.13815 0.00051 0.00000 0.01462 0.01448 2.15263 A14 2.07428 0.00016 0.00000 -0.00420 -0.00433 2.06995 A15 2.07066 -0.00067 0.00000 -0.01001 -0.01014 2.06051 A16 1.94907 -0.00077 0.00000 -0.00791 -0.00791 1.94117 A17 1.93545 0.00021 0.00000 0.00323 0.00322 1.93867 A18 1.95492 0.00078 0.00000 0.00572 0.00572 1.96063 A19 1.87490 0.00007 0.00000 0.00010 0.00010 1.87500 A20 1.88144 -0.00016 0.00000 -0.00060 -0.00059 1.88085 A21 1.86389 -0.00015 0.00000 -0.00052 -0.00054 1.86334 D1 -0.87045 0.00008 0.00000 0.31465 0.31466 -0.55579 D2 1.20308 0.00014 0.00000 0.31398 0.31398 1.51706 D3 -2.98368 0.00024 0.00000 0.30853 0.30854 -2.67514 D4 2.08421 -0.00015 0.00000 0.30188 0.30188 2.38609 D5 -2.12544 -0.00009 0.00000 0.30121 0.30119 -1.82425 D6 -0.02901 0.00000 0.00000 0.29576 0.29575 0.26674 D7 2.61093 0.00008 0.00000 -0.04843 -0.04838 2.56255 D8 -1.25632 -0.00063 0.00000 -0.06207 -0.06209 -1.31841 D9 -0.34322 0.00038 0.00000 -0.03616 -0.03614 -0.37937 D10 2.07271 -0.00033 0.00000 -0.04981 -0.04985 2.02286 D11 -0.94960 0.00084 0.00000 0.01779 0.01762 -0.93198 D12 2.17644 0.00101 0.00000 0.04843 0.04852 2.22496 D13 1.46875 0.00027 0.00000 0.01593 0.01583 1.48459 D14 -1.68839 0.00045 0.00000 0.04656 0.04673 -1.64166 D15 2.54391 -0.00002 0.00000 -0.00648 -0.00639 2.53752 D16 -1.64879 -0.00030 0.00000 -0.00945 -0.00936 -1.65816 D17 0.43162 0.00018 0.00000 -0.00413 -0.00403 0.42760 D18 -0.61262 0.00016 0.00000 0.02318 0.02308 -0.58954 D19 1.47785 -0.00012 0.00000 0.02021 0.02011 1.49796 D20 -2.72491 0.00036 0.00000 0.02553 0.02544 -2.69947 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.476428 0.001800 NO RMS Displacement 0.123843 0.001200 NO Predicted change in Energy=-3.004672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244867 -1.480141 0.760791 2 1 0 0.977794 -2.275076 0.654724 3 6 0 -0.728093 -1.578818 1.879716 4 1 0 -0.972728 -2.623832 2.116636 5 1 0 -0.302505 -1.133443 2.793063 6 1 0 -1.673356 -1.059248 1.680244 7 7 0 0.127273 -0.567426 -0.275009 8 1 0 -0.718285 -0.108929 -0.566501 9 6 0 1.313133 0.093386 0.088851 10 1 0 1.501620 0.470934 1.084639 11 6 0 2.356100 0.303546 -0.946749 12 1 0 2.880813 1.256061 -0.794821 13 1 0 3.110663 -0.496909 -0.916654 14 1 0 1.939714 0.308571 -1.963949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086441 0.000000 3 C 1.486062 2.212562 0.000000 4 H 2.151483 2.462387 1.099105 0.000000 5 H 2.133059 2.741347 1.101674 1.768619 0.000000 6 H 2.168438 3.091686 1.096934 1.768966 1.767230 7 N 1.385554 2.122230 2.529309 3.340475 3.149309 8 H 2.137660 3.010028 2.853883 3.686286 3.536830 9 C 2.017098 2.458104 3.189054 4.089052 3.380556 10 H 2.343289 2.828390 3.131334 4.094508 2.957635 11 C 3.248775 3.333727 4.587422 5.388410 4.808254 12 H 4.105478 4.265160 5.311675 6.195154 5.358745 13 H 3.463143 3.190649 4.870961 5.513505 5.081033 14 H 3.673718 3.802364 5.045115 5.807967 5.453082 6 7 8 9 10 6 H 0.000000 7 N 2.703177 0.000000 8 H 2.619757 1.005065 0.000000 9 C 3.574942 1.405464 2.144080 0.000000 10 H 3.574448 2.194462 2.826744 1.081510 0.000000 11 C 4.999481 2.485457 3.125151 1.484727 2.210134 12 H 5.676888 3.343246 3.856013 2.142501 2.459871 13 H 5.472380 3.052425 3.864451 2.142569 2.744251 14 H 5.310870 2.627704 3.031852 2.157057 3.084181 11 12 13 14 11 C 0.000000 12 H 1.098040 0.000000 13 H 1.100454 1.772168 0.000000 14 H 1.099135 1.774898 1.765431 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923773 -0.113460 -0.460508 2 1 0 -0.734358 -0.660582 -1.379820 3 6 0 -2.279135 -0.215318 0.140323 4 1 0 -3.056733 -0.341325 -0.626160 5 1 0 -2.335555 -1.093803 0.802718 6 1 0 -2.553575 0.658922 0.743357 7 7 0 0.026629 0.806944 -0.048983 8 1 0 -0.154663 1.666729 0.438930 9 6 0 0.899453 -0.199883 0.398015 10 1 0 0.605679 -0.976633 1.090849 11 6 0 2.302569 -0.191113 -0.087376 12 1 0 2.993834 -0.545374 0.688733 13 1 0 2.423120 -0.848872 -0.961344 14 1 0 2.631168 0.810977 -0.397107 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0469995 2.5078957 2.4217081 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8279556118 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999752 -0.022262 -0.000123 -0.000555 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.802374257119E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001250011 -0.000086748 0.000790307 2 1 0.000255915 0.000167248 0.000075432 3 6 0.000380169 0.000120499 0.000451897 4 1 -0.000032434 0.000106742 -0.000190120 5 1 -0.000364005 -0.000075337 0.000182710 6 1 -0.000100161 -0.000070129 -0.000384004 7 7 -0.001277245 0.001098827 -0.002274893 8 1 -0.000437799 -0.000140213 0.000966614 9 6 0.000059257 -0.000512798 0.000087227 10 1 -0.000319883 -0.000228806 0.000212504 11 6 0.000580763 -0.000534398 0.000072657 12 1 0.000035167 -0.000000429 -0.000053063 13 1 0.000006637 0.000041448 0.000020835 14 1 -0.000036393 0.000114095 0.000041897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002274893 RMS 0.000563230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582774 RMS 0.000529749 Search for a saddle point. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07522 -0.00011 0.00172 0.00933 0.01420 Eigenvalues --- 0.02197 0.03950 0.04475 0.04587 0.04601 Eigenvalues --- 0.04706 0.08287 0.09321 0.10465 0.10757 Eigenvalues --- 0.11228 0.11332 0.11740 0.12490 0.12971 Eigenvalues --- 0.13326 0.15763 0.18417 0.25894 0.25944 Eigenvalues --- 0.26161 0.26167 0.26593 0.27945 0.28042 Eigenvalues --- 0.28059 0.28353 0.43775 0.44210 0.65312 Eigenvalues --- 0.85023 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.55954 -0.43408 -0.41127 -0.34735 -0.33389 A10 D11 R3 D15 A12 1 0.15551 -0.09556 0.09269 -0.07948 0.07925 RFO step: Lambda0=4.768446547D-05 Lambda=-3.28897581D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10251247 RMS(Int)= 0.06985268 Iteration 2 RMS(Cart)= 0.08334788 RMS(Int)= 0.00650733 Iteration 3 RMS(Cart)= 0.00701635 RMS(Int)= 0.00011603 Iteration 4 RMS(Cart)= 0.00004544 RMS(Int)= 0.00010929 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05308 0.00004 0.00000 -0.00146 -0.00146 2.05162 R2 2.80825 0.00012 0.00000 0.00043 0.00043 2.80868 R3 2.61832 0.00070 0.00000 0.00443 0.00443 2.62275 R4 2.07701 -0.00014 0.00000 -0.00197 -0.00197 2.07503 R5 2.08186 -0.00002 0.00000 -0.00010 -0.00010 2.08177 R6 2.07291 0.00012 0.00000 0.00282 0.00282 2.07573 R7 1.89930 0.00002 0.00000 0.00470 0.00470 1.90399 R8 2.65594 -0.00015 0.00000 0.00913 0.00913 2.66507 R9 2.04376 0.00006 0.00000 0.00171 0.00171 2.04547 R10 2.80573 0.00030 0.00000 -0.00193 -0.00193 2.80380 R11 2.07500 0.00001 0.00000 0.00064 0.00064 2.07564 R12 2.07956 -0.00003 0.00000 -0.00017 -0.00017 2.07939 R13 2.07706 -0.00002 0.00000 0.00012 0.00012 2.07718 A1 2.05625 0.00034 0.00000 0.00360 0.00359 2.05984 A2 2.05586 0.00027 0.00000 0.01124 0.01124 2.06709 A3 2.15442 -0.00063 0.00000 -0.01383 -0.01383 2.14059 A4 1.95106 -0.00019 0.00000 0.00132 0.00130 1.95236 A5 1.92246 0.00081 0.00000 0.00820 0.00820 1.93066 A6 1.97776 -0.00057 0.00000 -0.00771 -0.00771 1.97005 A7 1.86675 -0.00010 0.00000 0.00034 0.00032 1.86707 A8 1.87312 0.00006 0.00000 -0.00364 -0.00366 1.86946 A9 1.86729 0.00000 0.00000 0.00167 0.00168 1.86897 A10 2.20027 0.00044 0.00000 -0.03235 -0.03245 2.16782 A11 1.61538 -0.00258 0.00000 0.00550 0.00527 1.62065 A12 2.17784 0.00163 0.00000 -0.00318 -0.00358 2.17426 A13 2.15263 -0.00075 0.00000 -0.01742 -0.01763 2.13499 A14 2.06995 0.00064 0.00000 0.01530 0.01508 2.08502 A15 2.06051 0.00012 0.00000 0.00263 0.00241 2.06292 A16 1.94117 0.00007 0.00000 -0.00144 -0.00144 1.93972 A17 1.93867 0.00002 0.00000 0.00081 0.00080 1.93947 A18 1.96063 -0.00006 0.00000 0.00060 0.00060 1.96123 A19 1.87500 -0.00005 0.00000 -0.00171 -0.00171 1.87329 A20 1.88085 -0.00006 0.00000 -0.00329 -0.00329 1.87756 A21 1.86334 0.00007 0.00000 0.00507 0.00506 1.86841 D1 -0.55579 -0.00015 0.00000 0.39618 0.39618 -0.15961 D2 1.51706 0.00013 0.00000 0.40284 0.40286 1.91992 D3 -2.67514 0.00032 0.00000 0.40561 0.40560 -2.26954 D4 2.38609 -0.00027 0.00000 0.40354 0.40353 2.78962 D5 -1.82425 0.00001 0.00000 0.41020 0.41022 -1.41403 D6 0.26674 0.00020 0.00000 0.41297 0.41295 0.67969 D7 2.56255 0.00043 0.00000 0.07220 0.07203 2.63459 D8 -1.31841 0.00035 0.00000 0.04564 0.04581 -1.27260 D9 -0.37937 0.00054 0.00000 0.06565 0.06548 -0.31389 D10 2.02286 0.00046 0.00000 0.03909 0.03925 2.06211 D11 -0.93198 0.00030 0.00000 0.01132 0.01123 -0.92075 D12 2.22496 -0.00007 0.00000 -0.02868 -0.02848 2.19647 D13 1.48459 -0.00050 0.00000 -0.03340 -0.03360 1.45099 D14 -1.64166 -0.00087 0.00000 -0.07340 -0.07331 -1.71497 D15 2.53752 0.00017 0.00000 0.06531 0.06541 2.60294 D16 -1.65816 0.00018 0.00000 0.06273 0.06283 -1.59533 D17 0.42760 0.00024 0.00000 0.07015 0.07025 0.49785 D18 -0.58954 -0.00017 0.00000 0.02762 0.02752 -0.56202 D19 1.49796 -0.00016 0.00000 0.02504 0.02494 1.52290 D20 -2.69947 -0.00010 0.00000 0.03246 0.03236 -2.66711 Item Value Threshold Converged? Maximum Force 0.002583 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.670457 0.001800 NO RMS Displacement 0.183584 0.001200 NO Predicted change in Energy=-3.010365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.224742 -1.467857 0.741730 2 1 0 0.940785 -2.270305 0.593273 3 6 0 -0.741963 -1.593362 1.863689 4 1 0 -0.708948 -2.590540 2.322254 5 1 0 -0.510684 -0.866167 2.658215 6 1 0 -1.780604 -1.414039 1.554481 7 7 0 0.107628 -0.496167 -0.242328 8 1 0 -0.738407 0.016040 -0.434751 9 6 0 1.342145 0.095748 0.096106 10 1 0 1.580325 0.399936 1.107225 11 6 0 2.372137 0.287060 -0.954562 12 1 0 2.988297 1.172708 -0.748607 13 1 0 3.049608 -0.578378 -1.008003 14 1 0 1.931949 0.414000 -1.953740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085671 0.000000 3 C 1.486292 2.214464 0.000000 4 H 2.151802 2.411129 1.098060 0.000000 5 H 2.139111 2.888313 1.101623 1.767948 0.000000 6 H 2.164457 3.010494 1.098427 1.766940 1.769488 7 N 1.387900 2.130715 2.522093 3.410319 2.988706 8 H 2.124550 3.017266 2.805890 3.794233 3.224374 9 C 2.027382 2.450810 3.212624 4.047080 3.304945 10 H 2.336631 2.793446 3.152539 3.957274 2.894980 11 C 3.250914 3.314314 4.601755 5.339587 4.763691 12 H 4.102551 4.224604 5.328234 6.104248 5.292100 13 H 3.439855 3.142265 4.863416 5.409819 5.118560 14 H 3.704255 3.830819 5.074651 5.855402 5.373586 6 7 8 9 10 6 H 0.000000 7 N 2.763410 0.000000 8 H 2.662395 1.007551 0.000000 9 C 3.762696 1.410296 2.148688 0.000000 10 H 3.845308 2.189323 2.810976 1.082415 0.000000 11 C 5.141429 2.499745 3.165302 1.483707 2.211486 12 H 5.893886 3.367450 3.914679 2.140841 2.454317 13 H 5.531329 3.041096 3.876984 2.142179 2.755010 14 H 5.425164 2.661857 3.097823 2.156623 3.081128 11 12 13 14 11 C 0.000000 12 H 1.098381 0.000000 13 H 1.100367 1.771256 0.000000 14 H 1.099198 1.773091 1.768727 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920869 -0.159382 -0.445092 2 1 0 -0.713555 -0.789959 -1.304204 3 6 0 -2.286192 -0.203977 0.140540 4 1 0 -2.982360 -0.774722 -0.488218 5 1 0 -2.269199 -0.693151 1.127452 6 1 0 -2.722727 0.793936 0.282483 7 7 0 0.015608 0.801029 -0.088875 8 1 0 -0.209895 1.669392 0.369659 9 6 0 0.914258 -0.161163 0.416642 10 1 0 0.618206 -0.901355 1.148824 11 6 0 2.309974 -0.191238 -0.085811 12 1 0 3.002690 -0.544527 0.689931 13 1 0 2.407199 -0.870422 -0.946080 14 1 0 2.657360 0.798169 -0.415405 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1784957 2.4924489 2.4085312 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7391293777 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998387 0.056683 0.000529 -0.003040 Ang= 6.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.801712136090E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402839 0.001093953 -0.000718125 2 1 -0.000140976 0.000278924 -0.000857798 3 6 0.000847779 0.000695432 0.000853571 4 1 -0.000051415 -0.000059817 -0.000043122 5 1 -0.000364739 -0.000237904 0.000105460 6 1 0.000210115 0.000035765 -0.000607335 7 7 0.001759970 -0.001236393 0.000853094 8 1 0.001244812 0.000220016 -0.000556235 9 6 -0.002314724 -0.000721473 0.001223919 10 1 0.000470418 0.000080523 -0.000279558 11 6 -0.000963624 0.000293219 0.000052508 12 1 0.000013486 -0.000031184 -0.000004357 13 1 -0.000198247 -0.000116324 -0.000123812 14 1 -0.000110014 -0.000294737 0.000101793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314724 RMS 0.000713841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814654 RMS 0.000736688 Search for a saddle point. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07497 -0.00007 0.00174 0.00956 0.01419 Eigenvalues --- 0.02198 0.03952 0.04475 0.04587 0.04601 Eigenvalues --- 0.04706 0.08213 0.09302 0.10464 0.10757 Eigenvalues --- 0.11228 0.11334 0.11740 0.12490 0.12971 Eigenvalues --- 0.13333 0.15773 0.18416 0.25894 0.25944 Eigenvalues --- 0.26161 0.26167 0.26594 0.27946 0.28042 Eigenvalues --- 0.28059 0.28353 0.43774 0.44210 0.65302 Eigenvalues --- 0.85044 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.56609 -0.42932 -0.41281 -0.34999 -0.32864 A10 D11 R3 D15 D16 1 0.15010 -0.09425 0.09241 -0.08007 -0.07846 RFO step: Lambda0=3.337516794D-07 Lambda=-2.61101747D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07899720 RMS(Int)= 0.00944504 Iteration 2 RMS(Cart)= 0.01097127 RMS(Int)= 0.00012457 Iteration 3 RMS(Cart)= 0.00011660 RMS(Int)= 0.00005649 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05162 -0.00018 0.00000 -0.00109 -0.00109 2.05053 R2 2.80868 -0.00022 0.00000 -0.00100 -0.00100 2.80769 R3 2.62275 -0.00215 0.00000 -0.00158 -0.00158 2.62117 R4 2.07503 0.00003 0.00000 -0.00119 -0.00119 2.07384 R5 2.08177 -0.00016 0.00000 -0.00197 -0.00197 2.07979 R6 2.07573 -0.00002 0.00000 0.00248 0.00248 2.07820 R7 1.90399 -0.00083 0.00000 -0.00453 -0.00453 1.89947 R8 2.66507 -0.00281 0.00000 -0.00745 -0.00745 2.65762 R9 2.04547 -0.00014 0.00000 -0.00235 -0.00235 2.04312 R10 2.80380 -0.00091 0.00000 0.00205 0.00205 2.80585 R11 2.07564 -0.00002 0.00000 -0.00125 -0.00125 2.07439 R12 2.07939 -0.00002 0.00000 0.00042 0.00042 2.07981 R13 2.07718 -0.00008 0.00000 -0.00012 -0.00012 2.07706 A1 2.05984 0.00074 0.00000 0.01204 0.01202 2.07187 A2 2.06709 -0.00092 0.00000 -0.01011 -0.01011 2.05699 A3 2.14059 0.00017 0.00000 -0.00309 -0.00309 2.13750 A4 1.95236 0.00006 0.00000 0.00498 0.00495 1.95731 A5 1.93066 0.00085 0.00000 0.00934 0.00933 1.93999 A6 1.97005 -0.00111 0.00000 -0.01640 -0.01639 1.95366 A7 1.86707 -0.00017 0.00000 0.00009 0.00004 1.86711 A8 1.86946 0.00029 0.00000 0.00015 0.00014 1.86960 A9 1.86897 0.00012 0.00000 0.00224 0.00227 1.87125 A10 2.16782 0.00096 0.00000 0.02289 0.02292 2.19073 A11 1.62065 -0.00047 0.00000 -0.00215 -0.00219 1.61846 A12 2.17426 -0.00064 0.00000 -0.00652 -0.00662 2.16764 A13 2.13499 0.00169 0.00000 0.01985 0.01973 2.15473 A14 2.08502 -0.00230 0.00000 -0.01857 -0.01869 2.06634 A15 2.06292 0.00061 0.00000 -0.00069 -0.00081 2.06211 A16 1.93972 0.00019 0.00000 0.00327 0.00327 1.94299 A17 1.93947 -0.00010 0.00000 -0.00104 -0.00105 1.93843 A18 1.96123 -0.00029 0.00000 -0.00270 -0.00271 1.95853 A19 1.87329 0.00010 0.00000 0.00202 0.00202 1.87531 A20 1.87756 0.00018 0.00000 0.00444 0.00444 1.88200 A21 1.86841 -0.00006 0.00000 -0.00595 -0.00597 1.86244 D1 -0.15961 -0.00017 0.00000 0.22074 0.22074 0.06112 D2 1.91992 0.00021 0.00000 0.23036 0.23041 2.15033 D3 -2.26954 0.00021 0.00000 0.22870 0.22870 -2.04084 D4 2.78962 -0.00034 0.00000 0.21269 0.21265 3.00227 D5 -1.41403 0.00004 0.00000 0.22231 0.22233 -1.19170 D6 0.67969 0.00004 0.00000 0.22065 0.22062 0.90031 D7 2.63459 0.00009 0.00000 -0.04377 -0.04380 2.59079 D8 -1.27260 -0.00057 0.00000 -0.03752 -0.03744 -1.31004 D9 -0.31389 0.00008 0.00000 -0.03801 -0.03810 -0.35198 D10 2.06211 -0.00058 0.00000 -0.03177 -0.03174 2.03038 D11 -0.92075 -0.00006 0.00000 0.00601 0.00595 -0.91481 D12 2.19647 0.00004 0.00000 0.03504 0.03519 2.23166 D13 1.45099 0.00033 0.00000 0.03175 0.03160 1.48259 D14 -1.71497 0.00043 0.00000 0.06078 0.06084 -1.65412 D15 2.60294 -0.00006 0.00000 -0.01976 -0.01969 2.58325 D16 -1.59533 0.00012 0.00000 -0.01574 -0.01566 -1.61100 D17 0.49785 -0.00022 0.00000 -0.02591 -0.02583 0.47202 D18 -0.56202 0.00005 0.00000 0.00837 0.00829 -0.55373 D19 1.52290 0.00024 0.00000 0.01239 0.01231 1.53521 D20 -2.66711 -0.00011 0.00000 0.00222 0.00215 -2.66496 Item Value Threshold Converged? Maximum Force 0.002815 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.287762 0.001800 NO RMS Displacement 0.087308 0.001200 NO Predicted change in Energy=-1.708537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209144 -1.481238 0.725132 2 1 0 0.881321 -2.310378 0.529840 3 6 0 -0.740721 -1.585235 1.862865 4 1 0 -0.601549 -2.511564 2.434618 5 1 0 -0.609522 -0.749950 2.567394 6 1 0 -1.787739 -1.566316 1.526982 7 7 0 0.117998 -0.481489 -0.232018 8 1 0 -0.702790 0.063619 -0.430767 9 6 0 1.363378 0.066143 0.124286 10 1 0 1.627676 0.336840 1.137103 11 6 0 2.367903 0.291045 -0.945741 12 1 0 2.997399 1.162937 -0.725460 13 1 0 3.034095 -0.578548 -1.051991 14 1 0 1.900416 0.452809 -1.927261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085096 0.000000 3 C 1.485764 2.221218 0.000000 4 H 2.154329 2.422305 1.097431 0.000000 5 H 2.144510 2.968026 1.100579 1.766628 0.000000 6 H 2.153543 2.944793 1.099737 1.767581 1.771187 7 N 1.387062 2.123187 2.518767 3.427812 2.904834 8 H 2.134083 3.011318 2.825049 3.853861 3.107983 9 C 2.021796 2.458598 3.190132 3.980344 3.244552 10 H 2.342512 2.816661 3.135348 3.842706 2.869129 11 C 3.254696 3.339860 4.590451 5.300857 4.721319 12 H 4.107340 4.256463 5.312760 6.036595 5.245180 13 H 3.457364 3.183686 4.874325 5.395452 5.138606 14 H 3.692713 3.835505 5.049187 5.837236 5.286619 6 7 8 9 10 6 H 0.000000 7 N 2.811186 0.000000 8 H 2.768860 1.005155 0.000000 9 C 3.816021 1.406352 2.139425 0.000000 10 H 3.929258 2.196198 2.822045 1.081170 0.000000 11 C 5.180107 2.483603 3.121871 1.484793 2.210944 12 H 5.951459 3.352399 3.871272 2.143607 2.455141 13 H 5.556696 3.030742 3.842214 2.142557 2.758275 14 H 5.441613 2.631307 3.027812 2.155636 3.078663 11 12 13 14 11 C 0.000000 12 H 1.097718 0.000000 13 H 1.100588 1.772213 0.000000 14 H 1.099133 1.775382 1.764943 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925795 -0.129396 -0.465110 2 1 0 -0.731618 -0.685560 -1.376378 3 6 0 -2.278723 -0.207303 0.143999 4 1 0 -2.936420 -0.899979 -0.396362 5 1 0 -2.225846 -0.560479 1.185030 6 1 0 -2.780226 0.771337 0.157396 7 7 0 0.022715 0.796419 -0.056286 8 1 0 -0.169292 1.648095 0.441830 9 6 0 0.901335 -0.203639 0.397296 10 1 0 0.609421 -0.987747 1.082051 11 6 0 2.306020 -0.180347 -0.083251 12 1 0 2.994716 -0.570067 0.677539 13 1 0 2.425874 -0.799666 -0.985122 14 1 0 2.637364 0.833244 -0.349591 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2123542 2.5039453 2.4218283 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8440831023 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.015393 -0.000149 0.000034 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.801318360095E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001136620 0.000628682 0.000638135 2 1 -0.000022618 -0.000131471 0.000137244 3 6 -0.000447744 0.000109355 -0.000072526 4 1 0.000213315 -0.000162446 -0.000153716 5 1 -0.000127344 -0.000176860 0.000066748 6 1 0.000004322 0.000004016 0.000029539 7 7 -0.000164685 0.000948995 -0.000633893 8 1 -0.000770328 -0.000289853 0.000376125 9 6 0.000006355 -0.000221411 -0.000792646 10 1 -0.000313491 -0.000311696 0.000258873 11 6 0.000381579 -0.000662336 0.000148348 12 1 0.000026114 0.000037605 -0.000013247 13 1 0.000052940 0.000055241 0.000058826 14 1 0.000024965 0.000172180 -0.000047810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136620 RMS 0.000385318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001626778 RMS 0.000409276 Search for a saddle point. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07507 -0.00022 0.00177 0.00998 0.01421 Eigenvalues --- 0.02199 0.03970 0.04476 0.04587 0.04600 Eigenvalues --- 0.04706 0.08246 0.09341 0.10472 0.10756 Eigenvalues --- 0.11233 0.11332 0.11739 0.12488 0.12970 Eigenvalues --- 0.13332 0.15795 0.18421 0.25894 0.25944 Eigenvalues --- 0.26161 0.26167 0.26597 0.27947 0.28042 Eigenvalues --- 0.28059 0.28356 0.43774 0.44212 0.65309 Eigenvalues --- 0.85043 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.56316 -0.43456 -0.40892 -0.34399 -0.33464 A10 D11 R3 D15 D16 1 0.15192 -0.09660 0.09267 -0.08036 -0.07853 RFO step: Lambda0=1.329877752D-05 Lambda=-2.36641236D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10068361 RMS(Int)= 0.03552862 Iteration 2 RMS(Cart)= 0.04280972 RMS(Int)= 0.00157090 Iteration 3 RMS(Cart)= 0.00163352 RMS(Int)= 0.00011006 Iteration 4 RMS(Cart)= 0.00000193 RMS(Int)= 0.00011005 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05053 0.00006 0.00000 0.00006 0.00006 2.05059 R2 2.80769 0.00014 0.00000 0.00066 0.00066 2.80835 R3 2.62117 0.00030 0.00000 0.00078 0.00078 2.62195 R4 2.07384 0.00008 0.00000 0.00070 0.00070 2.07455 R5 2.07979 -0.00011 0.00000 -0.00260 -0.00260 2.07720 R6 2.07820 -0.00001 0.00000 0.00155 0.00155 2.07975 R7 1.89947 0.00040 0.00000 0.00393 0.00393 1.90340 R8 2.65762 -0.00030 0.00000 0.00291 0.00291 2.66053 R9 2.04312 0.00009 0.00000 0.00292 0.00292 2.04603 R10 2.80585 0.00016 0.00000 -0.00278 -0.00278 2.80307 R11 2.07439 0.00004 0.00000 0.00094 0.00094 2.07532 R12 2.07981 -0.00002 0.00000 -0.00010 -0.00010 2.07971 R13 2.07706 0.00006 0.00000 0.00041 0.00041 2.07747 A1 2.07187 -0.00042 0.00000 -0.00473 -0.00481 2.06706 A2 2.05699 0.00002 0.00000 0.00570 0.00560 2.06259 A3 2.13750 0.00035 0.00000 -0.00501 -0.00509 2.13241 A4 1.95731 -0.00052 0.00000 -0.00909 -0.00911 1.94820 A5 1.93999 0.00038 0.00000 0.01435 0.01437 1.95435 A6 1.95366 0.00007 0.00000 -0.00762 -0.00765 1.94601 A7 1.86711 0.00004 0.00000 0.00061 0.00063 1.86774 A8 1.86960 0.00013 0.00000 0.00099 0.00092 1.87052 A9 1.87125 -0.00010 0.00000 0.00105 0.00107 1.87231 A10 2.19073 0.00013 0.00000 -0.02018 -0.02016 2.17058 A11 1.61846 -0.00163 0.00000 0.00360 0.00359 1.62205 A12 2.16764 0.00139 0.00000 0.00826 0.00823 2.17587 A13 2.15473 -0.00094 0.00000 -0.01779 -0.01813 2.13660 A14 2.06634 0.00095 0.00000 0.01505 0.01471 2.08104 A15 2.06211 0.00000 0.00000 0.00294 0.00259 2.06470 A16 1.94299 -0.00004 0.00000 -0.00041 -0.00041 1.94258 A17 1.93843 0.00002 0.00000 0.00010 0.00010 1.93853 A18 1.95853 0.00010 0.00000 0.00110 0.00109 1.95962 A19 1.87531 -0.00004 0.00000 -0.00162 -0.00162 1.87369 A20 1.88200 -0.00010 0.00000 -0.00365 -0.00365 1.87835 A21 1.86244 0.00005 0.00000 0.00446 0.00446 1.86690 D1 0.06112 0.00006 0.00000 0.30709 0.30710 0.36822 D2 2.15033 0.00002 0.00000 0.31159 0.31156 2.46189 D3 -2.04084 0.00021 0.00000 0.31762 0.31756 -1.72328 D4 3.00227 -0.00018 0.00000 0.28393 0.28400 -2.99691 D5 -1.19170 -0.00022 0.00000 0.28844 0.28847 -0.90324 D6 0.90031 -0.00004 0.00000 0.29447 0.29447 1.19477 D7 2.59079 -0.00004 0.00000 0.02687 0.02681 2.61759 D8 -1.31004 0.00036 0.00000 0.02641 0.02640 -1.28364 D9 -0.35198 0.00026 0.00000 0.05096 0.05097 -0.30101 D10 2.03038 0.00065 0.00000 0.05050 0.05056 2.08094 D11 -0.91481 0.00016 0.00000 0.01750 0.01733 -0.89748 D12 2.23166 -0.00022 0.00000 -0.03255 -0.03234 2.19932 D13 1.48259 -0.00025 0.00000 -0.00137 -0.00159 1.48101 D14 -1.65412 -0.00062 0.00000 -0.05143 -0.05126 -1.70538 D15 2.58325 0.00019 0.00000 0.06737 0.06750 2.65075 D16 -1.61100 0.00012 0.00000 0.06512 0.06525 -1.54575 D17 0.47202 0.00027 0.00000 0.07160 0.07173 0.54375 D18 -0.55373 -0.00017 0.00000 0.02007 0.01994 -0.53379 D19 1.53521 -0.00023 0.00000 0.01782 0.01769 1.55290 D20 -2.66496 -0.00008 0.00000 0.02429 0.02417 -2.64079 Item Value Threshold Converged? Maximum Force 0.001627 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.552941 0.001800 NO RMS Displacement 0.139415 0.001200 NO Predicted change in Energy=-1.490206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199422 -1.453666 0.722406 2 1 0 0.853597 -2.288155 0.491794 3 6 0 -0.754188 -1.593694 1.853582 4 1 0 -0.438957 -2.378331 2.553684 5 1 0 -0.845109 -0.663710 2.432473 6 1 0 -1.762345 -1.858919 1.500730 7 7 0 0.107157 -0.419645 -0.198126 8 1 0 -0.712870 0.149274 -0.333821 9 6 0 1.383322 0.079156 0.125538 10 1 0 1.683156 0.289167 1.144492 11 6 0 2.379975 0.275435 -0.955389 12 1 0 3.086533 1.078221 -0.705621 13 1 0 2.968299 -0.639597 -1.122016 14 1 0 1.909017 0.533140 -1.914744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085126 0.000000 3 C 1.486115 2.218494 0.000000 4 H 2.148514 2.435204 1.097802 0.000000 5 H 2.153927 3.048058 1.099205 1.766233 0.000000 6 H 2.149081 2.836432 1.100558 1.769140 1.771437 7 N 1.387477 2.127085 2.515911 3.421571 2.808278 8 H 2.125396 3.012726 2.797209 3.847272 2.886314 9 C 2.026675 2.453347 3.217687 3.905872 3.292370 10 H 2.327464 2.785098 3.160478 3.688460 2.993158 11 C 3.249553 3.316046 4.605099 5.225174 4.770825 12 H 4.096965 4.213346 5.332896 5.916071 5.323510 13 H 3.425095 3.129551 4.860184 5.305031 5.213161 14 H 3.718155 3.855521 5.080981 5.827220 5.283555 6 7 8 9 10 6 H 0.000000 7 N 2.907346 0.000000 8 H 2.915445 1.007237 0.000000 9 C 3.942399 1.407891 2.147079 0.000000 10 H 4.075863 2.188335 2.818850 1.082715 0.000000 11 C 5.267523 2.494451 3.157206 1.483323 2.212520 12 H 6.083288 3.373104 3.928949 2.142401 2.452547 13 H 5.544775 3.014645 3.846371 2.141296 2.766089 14 H 5.555746 2.664822 3.085606 2.155274 3.077248 11 12 13 14 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.100533 1.771514 0.000000 14 H 1.099352 1.773594 1.767996 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919455 -0.176197 -0.436843 2 1 0 -0.712836 -0.805360 -1.296471 3 6 0 -2.288418 -0.195124 0.141190 4 1 0 -2.831386 -1.108534 -0.134555 5 1 0 -2.271905 -0.149905 1.239340 6 1 0 -2.887222 0.658023 -0.212082 7 7 0 0.014657 0.790262 -0.092630 8 1 0 -0.210232 1.665173 0.352884 9 6 0 0.916955 -0.160983 0.420348 10 1 0 0.621965 -0.908685 1.145741 11 6 0 2.311070 -0.183762 -0.085784 12 1 0 3.004614 -0.570694 0.672737 13 1 0 2.399743 -0.830308 -0.971949 14 1 0 2.663749 0.814846 -0.380698 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3733695 2.4898088 2.4083234 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.7705049232 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998684 0.051235 0.000568 -0.002188 Ang= 5.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.802123899448E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001188276 0.000893674 -0.001086785 2 1 -0.000010647 0.000037326 -0.000084874 3 6 0.000164661 0.000033297 0.000493726 4 1 -0.000077825 -0.000128131 0.000166903 5 1 0.000030973 -0.000255040 0.000134278 6 1 0.000152953 -0.000010641 -0.000033459 7 7 0.000635374 -0.001200178 0.000402612 8 1 0.001182591 0.000203647 -0.000690860 9 6 -0.000681121 -0.000301159 0.001281836 10 1 0.000531499 0.000457388 -0.000333739 11 6 -0.000530822 0.000594391 -0.000232328 12 1 -0.000053279 -0.000055271 0.000033108 13 1 -0.000111488 -0.000058382 -0.000099831 14 1 -0.000044592 -0.000210922 0.000049414 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281836 RMS 0.000519306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706870 RMS 0.000519313 Search for a saddle point. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07502 -0.00004 0.00180 0.01016 0.01426 Eigenvalues --- 0.02200 0.03992 0.04476 0.04587 0.04601 Eigenvalues --- 0.04706 0.08228 0.09332 0.10472 0.10756 Eigenvalues --- 0.11232 0.11321 0.11737 0.12489 0.12969 Eigenvalues --- 0.13343 0.15811 0.18411 0.25894 0.25944 Eigenvalues --- 0.26161 0.26166 0.26601 0.27947 0.28042 Eigenvalues --- 0.28059 0.28355 0.43771 0.44211 0.65303 Eigenvalues --- 0.85043 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.56475 -0.43150 -0.41139 -0.34689 -0.33081 A10 D11 R3 D15 D16 1 0.15237 -0.09378 0.09241 -0.08244 -0.08062 RFO step: Lambda0=1.223909268D-05 Lambda=-1.80501847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07479785 RMS(Int)= 0.00465552 Iteration 2 RMS(Cart)= 0.00486305 RMS(Int)= 0.00003679 Iteration 3 RMS(Cart)= 0.00001732 RMS(Int)= 0.00003395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05059 -0.00002 0.00000 0.00077 0.00077 2.05136 R2 2.80835 0.00044 0.00000 0.00014 0.00014 2.80849 R3 2.62195 -0.00076 0.00000 -0.00110 -0.00110 2.62085 R4 2.07455 0.00018 0.00000 0.00049 0.00049 2.07503 R5 2.07720 -0.00015 0.00000 0.00045 0.00045 2.07764 R6 2.07975 -0.00013 0.00000 -0.00113 -0.00113 2.07862 R7 1.90340 -0.00075 0.00000 -0.00274 -0.00274 1.90066 R8 2.66053 -0.00050 0.00000 -0.00185 -0.00185 2.65868 R9 2.04603 -0.00008 0.00000 -0.00177 -0.00177 2.04426 R10 2.80307 -0.00028 0.00000 0.00187 0.00187 2.80495 R11 2.07532 -0.00007 0.00000 -0.00059 -0.00059 2.07473 R12 2.07971 0.00000 0.00000 0.00003 0.00003 2.07973 R13 2.07747 -0.00007 0.00000 -0.00026 -0.00026 2.07722 A1 2.06706 -0.00052 0.00000 -0.00166 -0.00167 2.06539 A2 2.06259 -0.00077 0.00000 -0.00363 -0.00364 2.05895 A3 2.13241 0.00133 0.00000 0.00684 0.00683 2.13924 A4 1.94820 0.00014 0.00000 0.00222 0.00221 1.95041 A5 1.95435 0.00027 0.00000 -0.00483 -0.00482 1.94953 A6 1.94601 -0.00019 0.00000 0.00390 0.00389 1.94991 A7 1.86774 -0.00021 0.00000 -0.00096 -0.00096 1.86678 A8 1.87052 -0.00006 0.00000 -0.00059 -0.00060 1.86992 A9 1.87231 0.00003 0.00000 0.00016 0.00017 1.87248 A10 2.17058 0.00034 0.00000 0.01237 0.01238 2.18296 A11 1.62205 0.00121 0.00000 -0.00265 -0.00266 1.61940 A12 2.17587 -0.00124 0.00000 -0.00335 -0.00337 2.17250 A13 2.13660 0.00158 0.00000 0.01142 0.01132 2.14792 A14 2.08104 -0.00171 0.00000 -0.00906 -0.00916 2.07188 A15 2.06470 0.00014 0.00000 -0.00134 -0.00144 2.06326 A16 1.94258 0.00002 0.00000 0.00022 0.00022 1.94280 A17 1.93853 -0.00003 0.00000 -0.00016 -0.00016 1.93837 A18 1.95962 -0.00012 0.00000 -0.00054 -0.00054 1.95908 A19 1.87369 0.00008 0.00000 0.00102 0.00102 1.87470 A20 1.87835 0.00013 0.00000 0.00201 0.00201 1.88036 A21 1.86690 -0.00008 0.00000 -0.00253 -0.00253 1.86437 D1 0.36822 -0.00015 0.00000 -0.16610 -0.16610 0.20212 D2 2.46189 -0.00013 0.00000 -0.16911 -0.16911 2.29277 D3 -1.72328 -0.00004 0.00000 -0.16952 -0.16953 -1.89282 D4 -2.99691 -0.00005 0.00000 -0.15848 -0.15848 3.12780 D5 -0.90324 -0.00003 0.00000 -0.16150 -0.16149 -1.06473 D6 1.19477 0.00006 0.00000 -0.16191 -0.16191 1.03286 D7 2.61759 0.00000 0.00000 -0.01631 -0.01632 2.60127 D8 -1.28364 -0.00026 0.00000 -0.01411 -0.01410 -1.29774 D9 -0.30101 -0.00013 0.00000 -0.02414 -0.02415 -0.32516 D10 2.08094 -0.00039 0.00000 -0.02194 -0.02193 2.05901 D11 -0.89748 -0.00037 0.00000 -0.01110 -0.01116 -0.90863 D12 2.19932 -0.00003 0.00000 0.01632 0.01639 2.21571 D13 1.48101 0.00041 0.00000 0.00142 0.00135 1.48236 D14 -1.70538 0.00075 0.00000 0.02884 0.02889 -1.67649 D15 2.65075 -0.00019 0.00000 -0.03369 -0.03365 2.61710 D16 -1.54575 -0.00009 0.00000 -0.03236 -0.03232 -1.57807 D17 0.54375 -0.00029 0.00000 -0.03606 -0.03601 0.50773 D18 -0.53379 0.00018 0.00000 -0.00707 -0.00711 -0.54090 D19 1.55290 0.00028 0.00000 -0.00574 -0.00578 1.54711 D20 -2.64079 0.00008 0.00000 -0.00943 -0.00948 -2.65027 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.289390 0.001800 NO RMS Displacement 0.074879 0.001200 NO Predicted change in Energy=-9.938677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204656 -1.463308 0.725969 2 1 0 0.869008 -2.295582 0.515411 3 6 0 -0.747979 -1.590407 1.859587 4 1 0 -0.519567 -2.461945 2.487270 5 1 0 -0.720748 -0.707646 2.514386 6 1 0 -1.784325 -1.705781 1.509460 7 7 0 0.112950 -0.449758 -0.216256 8 1 0 -0.707304 0.105968 -0.389353 9 6 0 1.372964 0.074976 0.124958 10 1 0 1.654495 0.321464 1.139959 11 6 0 2.374188 0.282251 -0.951043 12 1 0 3.042642 1.121419 -0.717899 13 1 0 3.002074 -0.611693 -1.084557 14 1 0 1.903954 0.488719 -1.922911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085531 0.000000 3 C 1.486189 2.217820 0.000000 4 H 2.150338 2.417445 1.098060 0.000000 5 H 2.150774 3.007451 1.099441 1.766005 0.000000 6 H 2.151440 2.894162 1.099960 1.768476 1.771255 7 N 1.386896 2.124623 2.520199 3.428997 2.866699 8 H 2.130315 3.011777 2.817281 3.860619 3.015600 9 C 2.022986 2.454784 3.206374 3.949450 3.271925 10 H 2.336414 2.802852 3.153569 3.780100 2.930853 11 C 3.250571 3.325850 4.599393 5.265588 4.750549 12 H 4.101187 4.233395 5.325997 5.983555 5.287367 13 H 3.439303 3.153625 4.867110 5.346338 5.178900 14 H 3.703322 3.843027 5.065847 5.833486 5.292443 6 7 8 9 10 6 H 0.000000 7 N 2.855755 0.000000 8 H 2.836882 1.005788 0.000000 9 C 3.880259 1.406914 2.143126 0.000000 10 H 4.008957 2.193277 2.821937 1.081778 0.000000 11 C 5.224899 2.487760 3.137222 1.484315 2.211737 12 H 6.021112 3.362044 3.898869 2.143193 2.453266 13 H 5.552978 3.021128 3.841593 2.142065 2.763190 14 H 5.495489 2.645961 3.052371 2.155667 3.077560 11 12 13 14 11 C 0.000000 12 H 1.097902 0.000000 13 H 1.100547 1.771937 0.000000 14 H 1.099216 1.774535 1.766242 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921915 -0.152851 -0.448101 2 1 0 -0.722278 -0.747220 -1.334244 3 6 0 -2.285459 -0.200905 0.141131 4 1 0 -2.887748 -1.010285 -0.292332 5 1 0 -2.253366 -0.371169 1.226834 6 1 0 -2.834656 0.737287 -0.026471 7 7 0 0.020146 0.793737 -0.073973 8 1 0 -0.185170 1.659613 0.394765 9 6 0 0.909517 -0.182776 0.410639 10 1 0 0.618397 -0.946723 1.119073 11 6 0 2.308286 -0.182593 -0.085984 12 1 0 3.001090 -0.570144 0.672445 13 1 0 2.410628 -0.816210 -0.979997 14 1 0 2.649511 0.823441 -0.368365 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3047517 2.4957393 2.4136714 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8000262957 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 -0.026378 -0.000217 0.001268 Ang= -3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.801092489804E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151570 0.000193060 -0.000001057 2 1 0.000047136 0.000077448 -0.000057124 3 6 0.000006707 -0.000141513 0.000057527 4 1 -0.000055947 0.000016187 -0.000009815 5 1 0.000028844 0.000006008 0.000015145 6 1 0.000007782 0.000057764 -0.000028774 7 7 0.000046665 0.000022373 0.000032000 8 1 0.000029199 -0.000002093 -0.000057965 9 6 -0.000171795 -0.000176550 0.000002149 10 1 -0.000022404 0.000010480 0.000006900 11 6 -0.000047215 -0.000058094 0.000033696 12 1 0.000006467 -0.000002243 0.000002354 13 1 -0.000014867 -0.000002896 -0.000004599 14 1 -0.000012142 0.000000070 0.000009564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193060 RMS 0.000065551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340278 RMS 0.000082888 Search for a saddle point. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07511 -0.00007 0.00181 0.01014 0.01427 Eigenvalues --- 0.02200 0.03988 0.04476 0.04587 0.04601 Eigenvalues --- 0.04706 0.08239 0.09343 0.10475 0.10757 Eigenvalues --- 0.11235 0.11326 0.11738 0.12491 0.12970 Eigenvalues --- 0.13349 0.15810 0.18410 0.25894 0.25944 Eigenvalues --- 0.26161 0.26167 0.26601 0.27947 0.28042 Eigenvalues --- 0.28059 0.28355 0.43773 0.44212 0.65306 Eigenvalues --- 0.85039 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.56358 -0.43356 -0.40992 -0.34431 -0.33330 A10 D11 R3 D15 D16 1 0.15294 -0.09556 0.09254 -0.08234 -0.08048 RFO step: Lambda0=4.935128735D-07 Lambda=-1.27141055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07955782 RMS(Int)= 0.13025581 Iteration 2 RMS(Cart)= 0.08255614 RMS(Int)= 0.06378367 Iteration 3 RMS(Cart)= 0.07868082 RMS(Int)= 0.00531808 Iteration 4 RMS(Cart)= 0.00553734 RMS(Int)= 0.00004937 Iteration 5 RMS(Cart)= 0.00002268 RMS(Int)= 0.00004587 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00002 0.00000 -0.00119 -0.00119 2.05016 R2 2.80849 0.00004 0.00000 -0.00077 -0.00077 2.80772 R3 2.62085 -0.00016 0.00000 0.00091 0.00091 2.62176 R4 2.07503 -0.00003 0.00000 -0.00191 -0.00191 2.07313 R5 2.07764 0.00001 0.00000 0.00546 0.00546 2.08311 R6 2.07862 0.00000 0.00000 -0.00248 -0.00248 2.07614 R7 1.90066 -0.00001 0.00000 0.00272 0.00272 1.90339 R8 2.65868 -0.00031 0.00000 0.00170 0.00170 2.66038 R9 2.04426 0.00000 0.00000 0.00166 0.00166 2.04592 R10 2.80495 -0.00008 0.00000 -0.00240 -0.00240 2.80255 R11 2.07473 0.00000 0.00000 0.00068 0.00068 2.07542 R12 2.07973 -0.00001 0.00000 -0.00011 -0.00011 2.07962 R13 2.07722 0.00000 0.00000 0.00021 0.00021 2.07743 A1 2.06539 0.00007 0.00000 0.00572 0.00570 2.07109 A2 2.05895 -0.00014 0.00000 0.00280 0.00278 2.06173 A3 2.13924 0.00006 0.00000 -0.00631 -0.00632 2.13292 A4 1.95041 0.00008 0.00000 0.00707 0.00696 1.95737 A5 1.94953 -0.00003 0.00000 -0.02330 -0.02327 1.92626 A6 1.94991 -0.00006 0.00000 0.01739 0.01733 1.96724 A7 1.86678 -0.00001 0.00000 0.00259 0.00259 1.86937 A8 1.86992 0.00000 0.00000 0.00281 0.00263 1.87256 A9 1.87248 0.00001 0.00000 -0.00668 -0.00661 1.86587 A10 2.18296 0.00020 0.00000 -0.00813 -0.00812 2.17483 A11 1.61940 -0.00034 0.00000 0.00195 0.00195 1.62135 A12 2.17250 0.00013 0.00000 0.00274 0.00274 2.17523 A13 2.14792 0.00002 0.00000 -0.01319 -0.01323 2.13468 A14 2.07188 -0.00008 0.00000 0.01073 0.01068 2.08257 A15 2.06326 0.00006 0.00000 0.00218 0.00213 2.06539 A16 1.94280 0.00001 0.00000 -0.00016 -0.00016 1.94265 A17 1.93837 -0.00001 0.00000 0.00050 0.00050 1.93887 A18 1.95908 -0.00002 0.00000 -0.00007 -0.00007 1.95901 A19 1.87470 0.00000 0.00000 -0.00116 -0.00116 1.87355 A20 1.88036 0.00001 0.00000 -0.00205 -0.00205 1.87831 A21 1.86437 0.00001 0.00000 0.00293 0.00292 1.86729 D1 0.20212 -0.00002 0.00000 -0.58572 -0.58566 -0.38354 D2 2.29277 0.00000 0.00000 -0.59358 -0.59356 1.69922 D3 -1.89282 -0.00004 0.00000 -0.60623 -0.60633 -2.49915 D4 3.12780 -0.00005 0.00000 -0.57329 -0.57322 2.55458 D5 -1.06473 -0.00003 0.00000 -0.58115 -0.58112 -1.64585 D6 1.03286 -0.00007 0.00000 -0.59380 -0.59389 0.43897 D7 2.60127 0.00001 0.00000 0.01690 0.01689 2.61817 D8 -1.29774 0.00000 0.00000 0.01641 0.01641 -1.28133 D9 -0.32516 0.00002 0.00000 0.00416 0.00417 -0.32100 D10 2.05901 0.00001 0.00000 0.00368 0.00368 2.06269 D11 -0.90863 -0.00004 0.00000 0.00325 0.00320 -0.90543 D12 2.21571 -0.00005 0.00000 -0.01560 -0.01554 2.20016 D13 1.48236 0.00000 0.00000 -0.00431 -0.00436 1.47799 D14 -1.67649 -0.00002 0.00000 -0.02316 -0.02311 -1.69960 D15 2.61710 0.00001 0.00000 0.02106 0.02110 2.63820 D16 -1.57807 0.00002 0.00000 0.01983 0.01987 -1.55820 D17 0.50773 0.00001 0.00000 0.02385 0.02389 0.53162 D18 -0.54090 0.00000 0.00000 0.00298 0.00294 -0.53796 D19 1.54711 0.00000 0.00000 0.00175 0.00171 1.54882 D20 -2.65027 -0.00001 0.00000 0.00577 0.00573 -2.64454 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.914614 0.001800 NO RMS Displacement 0.236235 0.001200 NO Predicted change in Energy=-1.959814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252907 -1.474861 0.767549 2 1 0 0.995618 -2.257361 0.653180 3 6 0 -0.736917 -1.587338 1.869887 4 1 0 -0.855815 -2.621865 2.215053 5 1 0 -0.413175 -0.990867 2.738536 6 1 0 -1.732923 -1.221788 1.584635 7 7 0 0.120416 -0.544581 -0.253156 8 1 0 -0.737476 -0.072517 -0.489142 9 6 0 1.323498 0.103715 0.084851 10 1 0 1.536207 0.440717 1.091491 11 6 0 2.361554 0.297406 -0.956466 12 1 0 2.966178 1.191994 -0.755653 13 1 0 3.048805 -0.561238 -0.995029 14 1 0 1.928131 0.407260 -1.960755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084899 0.000000 3 C 1.485783 2.220582 0.000000 4 H 2.154100 2.449513 1.097051 0.000000 5 H 2.136049 2.817342 1.102333 1.769214 0.000000 6 H 2.162220 3.063488 1.098646 1.768321 1.768205 7 N 1.387377 2.126273 2.515885 3.370488 3.071500 8 H 2.127604 3.013645 2.803516 3.718312 3.371416 9 C 2.025869 2.450547 3.208009 4.088514 3.355024 10 H 2.328355 2.786392 3.144201 4.045191 2.926137 11 C 3.249546 3.314147 4.597940 5.378860 4.797062 12 H 4.098060 4.214969 5.322693 6.162648 5.328627 13 H 3.429057 3.131933 4.857192 5.458650 5.109735 14 H 3.713812 3.847394 5.074911 5.862024 5.433214 6 7 8 9 10 6 H 0.000000 7 N 2.696470 0.000000 8 H 2.571438 1.007230 0.000000 9 C 3.653494 1.407815 2.146658 0.000000 10 H 3.700585 2.187088 2.816283 1.082654 0.000000 11 C 5.052711 2.495252 3.155823 1.483043 2.212660 12 H 5.777962 3.371432 3.922635 2.142241 2.453808 13 H 5.473200 3.020946 3.851064 2.141259 2.765038 14 H 5.350412 2.662654 3.082416 2.154583 3.077488 11 12 13 14 11 C 0.000000 12 H 1.098263 0.000000 13 H 1.100487 1.771426 0.000000 14 H 1.099328 1.773589 1.768199 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920517 -0.162886 -0.447651 2 1 0 -0.710942 -0.781968 -1.313574 3 6 0 -2.283906 -0.199825 0.141719 4 1 0 -3.035376 -0.551535 -0.575995 5 1 0 -2.311113 -0.887489 1.002832 6 1 0 -2.615160 0.782150 0.506438 7 7 0 0.015084 0.796093 -0.087340 8 1 0 -0.204845 1.667280 0.367825 9 6 0 0.912199 -0.165222 0.415652 10 1 0 0.611890 -0.916453 1.135101 11 6 0 2.308489 -0.187049 -0.083664 12 1 0 2.998414 -0.575565 0.677415 13 1 0 2.401774 -0.831617 -0.970738 14 1 0 2.662184 0.812440 -0.374256 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2487051 2.4968321 2.4141915 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8021053168 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 -0.028098 -0.000254 0.002077 Ang= -3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.801863229854E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001891717 0.000667427 -0.001506069 2 1 -0.000045260 -0.000175884 0.000185526 3 6 0.000675124 0.001132332 0.000934123 4 1 0.000132600 -0.000519613 -0.000018736 5 1 -0.000350025 -0.000462971 0.000021745 6 1 0.000008402 -0.000391848 0.000011643 7 7 0.001308721 -0.000670437 0.000245058 8 1 0.001012240 0.000055399 -0.000408654 9 6 -0.000853235 -0.000255883 0.001392889 10 1 0.000643386 0.000484525 -0.000384669 11 6 -0.000496574 0.000492423 -0.000420528 12 1 -0.000058677 -0.000064092 0.000038004 13 1 -0.000107903 -0.000088039 -0.000104170 14 1 0.000022919 -0.000203339 0.000013837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891717 RMS 0.000644459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001927481 RMS 0.000602461 Search for a saddle point. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07507 0.00014 0.00170 0.01013 0.01435 Eigenvalues --- 0.02203 0.03995 0.04475 0.04586 0.04601 Eigenvalues --- 0.04706 0.08235 0.09346 0.10476 0.10758 Eigenvalues --- 0.11234 0.11329 0.11738 0.12485 0.12969 Eigenvalues --- 0.13317 0.15812 0.18411 0.25894 0.25943 Eigenvalues --- 0.26161 0.26167 0.26601 0.27948 0.28042 Eigenvalues --- 0.28058 0.28355 0.43772 0.44211 0.65305 Eigenvalues --- 0.85036 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.56423 -0.43207 -0.41074 -0.34613 -0.33132 A10 D11 R3 D15 D16 1 0.15281 -0.09413 0.09247 -0.08237 -0.08060 RFO step: Lambda0=2.325753846D-05 Lambda=-2.03734753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05107228 RMS(Int)= 0.00216262 Iteration 2 RMS(Cart)= 0.00229094 RMS(Int)= 0.00004244 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00004232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05016 0.00008 0.00000 0.00192 0.00192 2.05209 R2 2.80772 0.00041 0.00000 0.00048 0.00048 2.80820 R3 2.62176 -0.00058 0.00000 -0.00135 -0.00135 2.62041 R4 2.07313 0.00047 0.00000 0.00290 0.00290 2.07602 R5 2.08311 -0.00034 0.00000 -0.00327 -0.00327 2.07983 R6 2.07614 -0.00014 0.00000 -0.00010 -0.00010 2.07604 R7 1.90339 -0.00074 0.00000 -0.00320 -0.00320 1.90019 R8 2.66038 -0.00043 0.00000 -0.00186 -0.00186 2.65852 R9 2.04592 -0.00008 0.00000 -0.00229 -0.00229 2.04363 R10 2.80255 -0.00010 0.00000 0.00294 0.00294 2.80549 R11 2.07542 -0.00008 0.00000 -0.00079 -0.00079 2.07463 R12 2.07962 0.00000 0.00000 0.00004 0.00004 2.07965 R13 2.07743 -0.00004 0.00000 -0.00026 -0.00026 2.07717 A1 2.07109 -0.00119 0.00000 -0.00841 -0.00841 2.06268 A2 2.06173 -0.00069 0.00000 -0.00291 -0.00291 2.05882 A3 2.13292 0.00193 0.00000 0.01135 0.01136 2.14427 A4 1.95737 -0.00064 0.00000 -0.00696 -0.00697 1.95040 A5 1.92626 0.00076 0.00000 0.01058 0.01058 1.93684 A6 1.96724 0.00014 0.00000 -0.00292 -0.00295 1.96428 A7 1.86937 -0.00017 0.00000 -0.00220 -0.00218 1.86719 A8 1.87256 -0.00003 0.00000 -0.00268 -0.00272 1.86984 A9 1.86587 -0.00008 0.00000 0.00439 0.00437 1.87024 A10 2.17483 -0.00008 0.00000 0.00971 0.00971 2.18455 A11 1.62135 0.00154 0.00000 -0.00375 -0.00375 1.61760 A12 2.17523 -0.00104 0.00000 -0.00171 -0.00171 2.17352 A13 2.13468 0.00179 0.00000 0.01555 0.01545 2.15013 A14 2.08257 -0.00184 0.00000 -0.01239 -0.01250 2.07007 A15 2.06539 0.00006 0.00000 -0.00232 -0.00243 2.06296 A16 1.94265 0.00000 0.00000 0.00003 0.00003 1.94268 A17 1.93887 -0.00005 0.00000 -0.00058 -0.00058 1.93829 A18 1.95901 -0.00002 0.00000 0.00014 0.00014 1.95915 A19 1.87355 0.00009 0.00000 0.00142 0.00142 1.87497 A20 1.87831 0.00010 0.00000 0.00225 0.00225 1.88057 A21 1.86729 -0.00012 0.00000 -0.00325 -0.00325 1.86404 D1 -0.38354 -0.00013 0.00000 0.12722 0.12724 -0.25630 D2 1.69922 -0.00024 0.00000 0.12703 0.12702 1.82624 D3 -2.49915 0.00028 0.00000 0.13797 0.13797 -2.36118 D4 2.55458 0.00004 0.00000 0.12700 0.12702 2.68160 D5 -1.64585 -0.00008 0.00000 0.12681 0.12680 -1.51905 D6 0.43897 0.00044 0.00000 0.13776 0.13775 0.57672 D7 2.61817 -0.00002 0.00000 -0.01346 -0.01346 2.60471 D8 -1.28133 0.00003 0.00000 -0.01211 -0.01210 -1.29344 D9 -0.32100 -0.00012 0.00000 -0.01262 -0.01262 -0.33362 D10 2.06269 -0.00008 0.00000 -0.01127 -0.01127 2.05142 D11 -0.90543 -0.00032 0.00000 -0.01251 -0.01260 -0.91803 D12 2.20016 -0.00002 0.00000 0.01546 0.01555 2.21571 D13 1.47799 0.00036 0.00000 -0.00370 -0.00379 1.47420 D14 -1.69960 0.00066 0.00000 0.02427 0.02436 -1.67524 D15 2.63820 -0.00015 0.00000 -0.03276 -0.03270 2.60550 D16 -1.55820 -0.00007 0.00000 -0.03133 -0.03127 -1.58947 D17 0.53162 -0.00027 0.00000 -0.03578 -0.03572 0.49591 D18 -0.53796 0.00017 0.00000 -0.00552 -0.00558 -0.54354 D19 1.54882 0.00025 0.00000 -0.00409 -0.00415 1.54467 D20 -2.64454 0.00005 0.00000 -0.00854 -0.00860 -2.65314 Item Value Threshold Converged? Maximum Force 0.001927 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.188979 0.001800 NO RMS Displacement 0.051098 0.001200 NO Predicted change in Energy=-1.012546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236008 -1.471057 0.754021 2 1 0 0.955899 -2.272371 0.616658 3 6 0 -0.738420 -1.586667 1.870008 4 1 0 -0.775304 -2.607561 2.274114 5 1 0 -0.464553 -0.921057 2.702644 6 1 0 -1.760353 -1.321791 1.566029 7 7 0 0.121405 -0.520896 -0.249421 8 1 0 -0.721066 -0.024206 -0.483185 9 6 0 1.337632 0.092781 0.101807 10 1 0 1.566901 0.420619 1.106534 11 6 0 2.363117 0.293474 -0.952773 12 1 0 2.968837 1.187531 -0.755209 13 1 0 3.049788 -0.564936 -1.005020 14 1 0 1.917118 0.404814 -1.951225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085918 0.000000 3 C 1.486036 2.216257 0.000000 4 H 2.150600 2.420037 1.098585 0.000000 5 H 2.142526 2.862704 1.100601 1.767626 0.000000 6 H 2.160346 3.030336 1.098594 1.767742 1.769627 7 N 1.386663 2.124650 2.523321 3.395069 3.036143 8 H 2.130738 3.012659 2.824730 3.778805 3.319585 9 C 2.021027 2.450457 3.202667 4.058974 3.322664 10 H 2.339653 2.804549 3.150650 4.002379 2.911094 11 C 3.248278 3.320683 4.595928 5.355230 4.778377 12 H 4.100514 4.231414 5.322753 6.131730 5.309526 13 H 3.439860 3.151118 4.864180 5.436577 5.120956 14 H 3.696401 3.832139 5.061591 5.846113 5.393403 6 7 8 9 10 6 H 0.000000 7 N 2.734649 0.000000 8 H 2.638773 1.005537 0.000000 9 C 3.707085 1.406830 2.143394 0.000000 10 H 3.783880 2.194202 2.821324 1.081443 0.000000 11 C 5.094748 2.486599 3.135860 1.484599 2.211532 12 H 5.835245 3.358930 3.893287 2.143311 2.453501 13 H 5.506413 3.024615 3.845002 2.142226 2.762052 14 H 5.373643 2.641526 3.049462 2.155947 3.077790 11 12 13 14 11 C 0.000000 12 H 1.097846 0.000000 13 H 1.100506 1.772032 0.000000 14 H 1.099189 1.774601 1.765972 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921568 -0.144613 -0.450073 2 1 0 -0.720292 -0.738631 -1.336553 3 6 0 -2.284253 -0.203575 0.139772 4 1 0 -3.008184 -0.655179 -0.552231 5 1 0 -2.291031 -0.814002 1.055553 6 1 0 -2.669938 0.789186 0.409181 7 7 0 0.022232 0.797875 -0.070872 8 1 0 -0.179954 1.662701 0.400616 9 6 0 0.906950 -0.184648 0.409851 10 1 0 0.616327 -0.946509 1.120220 11 6 0 2.306058 -0.185520 -0.086667 12 1 0 2.999058 -0.568183 0.673981 13 1 0 2.409129 -0.823656 -0.977326 14 1 0 2.646147 0.819283 -0.374638 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2322643 2.4995505 2.4161298 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8122460289 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002938 0.000053 -0.000016 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.800979046325E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258812 0.000033013 0.000082725 2 1 0.000001982 0.000060271 -0.000094249 3 6 -0.000032966 -0.000283523 -0.000085839 4 1 -0.000041688 0.000101852 0.000059470 5 1 0.000039103 0.000112475 -0.000035427 6 1 -0.000007450 0.000031311 -0.000008387 7 7 0.000032303 0.000096603 0.000177583 8 1 -0.000139369 0.000029644 0.000019632 9 6 -0.000012484 0.000007441 -0.000353292 10 1 -0.000148995 -0.000079833 0.000084174 11 6 0.000050347 -0.000158387 0.000138409 12 1 0.000019826 0.000009154 -0.000004881 13 1 0.000000918 0.000007699 0.000006324 14 1 -0.000020339 0.000032279 0.000013757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353292 RMS 0.000106991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407646 RMS 0.000111125 Search for a saddle point. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07521 -0.00008 0.00174 0.01049 0.01451 Eigenvalues --- 0.02201 0.04045 0.04474 0.04586 0.04602 Eigenvalues --- 0.04706 0.08233 0.09363 0.10485 0.10760 Eigenvalues --- 0.11238 0.11336 0.11739 0.12497 0.12970 Eigenvalues --- 0.13360 0.15843 0.18395 0.25894 0.25944 Eigenvalues --- 0.26161 0.26167 0.26609 0.27946 0.28041 Eigenvalues --- 0.28057 0.28359 0.43772 0.44211 0.65307 Eigenvalues --- 0.85041 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D14 D10 1 -0.56373 -0.43697 -0.40701 -0.33623 -0.33496 A10 D11 R3 D15 D16 1 0.15555 -0.09635 0.09247 -0.08543 -0.08322 RFO step: Lambda0=1.014066226D-06 Lambda=-1.25852579D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08976303 RMS(Int)= 0.14658701 Iteration 2 RMS(Cart)= 0.08274607 RMS(Int)= 0.07992078 Iteration 3 RMS(Cart)= 0.08270712 RMS(Int)= 0.01431873 Iteration 4 RMS(Cart)= 0.01710536 RMS(Int)= 0.00027259 Iteration 5 RMS(Cart)= 0.00027186 RMS(Int)= 0.00008804 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05209 -0.00003 0.00000 -0.00250 -0.00250 2.04959 R2 2.80820 -0.00002 0.00000 0.00005 0.00005 2.80825 R3 2.62041 -0.00008 0.00000 0.00028 0.00028 2.62069 R4 2.07602 -0.00007 0.00000 -0.00515 -0.00515 2.07087 R5 2.07983 0.00005 0.00000 -0.00014 -0.00014 2.07969 R6 2.07604 0.00002 0.00000 0.00445 0.00445 2.08049 R7 1.90019 0.00013 0.00000 0.00246 0.00246 1.90265 R8 2.65852 -0.00020 0.00000 -0.00039 -0.00039 2.65813 R9 2.04363 0.00002 0.00000 0.00344 0.00344 2.04707 R10 2.80549 -0.00009 0.00000 -0.00436 -0.00436 2.80112 R11 2.07463 0.00002 0.00000 0.00072 0.00072 2.07534 R12 2.07965 -0.00001 0.00000 0.00016 0.00016 2.07982 R13 2.07717 0.00000 0.00000 0.00039 0.00039 2.07755 A1 2.06268 0.00017 0.00000 0.01235 0.01229 2.07498 A2 2.05882 -0.00003 0.00000 -0.00153 -0.00156 2.05726 A3 2.14427 -0.00014 0.00000 -0.01362 -0.01366 2.13061 A4 1.95040 0.00019 0.00000 0.01269 0.01266 1.96306 A5 1.93684 -0.00016 0.00000 0.00787 0.00780 1.94464 A6 1.96428 -0.00003 0.00000 -0.02244 -0.02242 1.94187 A7 1.86719 0.00001 0.00000 0.00097 0.00085 1.86804 A8 1.86984 -0.00003 0.00000 0.00207 0.00212 1.87196 A9 1.87024 0.00001 0.00000 -0.00079 -0.00079 1.86945 A10 2.18455 0.00016 0.00000 -0.00259 -0.00259 2.18196 A11 1.61760 -0.00041 0.00000 0.00591 0.00591 1.62351 A12 2.17352 0.00020 0.00000 -0.00202 -0.00202 2.17150 A13 2.15013 -0.00032 0.00000 -0.01781 -0.01804 2.13209 A14 2.07007 0.00026 0.00000 0.01323 0.01298 2.08305 A15 2.06296 0.00006 0.00000 0.00431 0.00406 2.06702 A16 1.94268 0.00002 0.00000 0.00158 0.00158 1.94425 A17 1.93829 0.00001 0.00000 0.00068 0.00068 1.93897 A18 1.95915 -0.00003 0.00000 -0.00184 -0.00184 1.95731 A19 1.87497 -0.00001 0.00000 -0.00129 -0.00129 1.87368 A20 1.88057 -0.00001 0.00000 -0.00176 -0.00176 1.87881 A21 1.86404 0.00003 0.00000 0.00263 0.00263 1.86667 D1 -0.25630 0.00005 0.00000 0.63907 0.63903 0.38273 D2 1.82624 0.00008 0.00000 0.65401 0.65408 2.48032 D3 -2.36118 -0.00004 0.00000 0.64319 0.64324 -1.71794 D4 2.68160 0.00004 0.00000 0.62284 0.62274 -2.97884 D5 -1.51905 0.00007 0.00000 0.63778 0.63779 -0.88126 D6 0.57672 -0.00004 0.00000 0.62695 0.62695 1.20367 D7 2.60471 0.00003 0.00000 -0.00487 -0.00483 2.59988 D8 -1.29344 0.00001 0.00000 -0.00360 -0.00355 -1.29699 D9 -0.33362 0.00001 0.00000 0.00980 0.00976 -0.32386 D10 2.05142 -0.00001 0.00000 0.01108 0.01103 2.06245 D11 -0.91803 0.00000 0.00000 0.02630 0.02613 -0.89190 D12 2.21571 -0.00009 0.00000 -0.01559 -0.01543 2.20029 D13 1.47420 -0.00004 0.00000 0.02716 0.02699 1.50119 D14 -1.67524 -0.00013 0.00000 -0.01474 -0.01457 -1.68981 D15 2.60550 0.00005 0.00000 0.05966 0.05977 2.66528 D16 -1.58947 0.00005 0.00000 0.05953 0.05964 -1.52983 D17 0.49591 0.00006 0.00000 0.06210 0.06221 0.55811 D18 -0.54354 -0.00004 0.00000 0.01978 0.01966 -0.52388 D19 1.54467 -0.00004 0.00000 0.01965 0.01953 1.56420 D20 -2.65314 -0.00002 0.00000 0.02221 0.02210 -2.63104 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 1.012141 0.001800 NO RMS Displacement 0.264098 0.001200 NO Predicted change in Energy=-2.169268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198410 -1.463234 0.716382 2 1 0 0.847481 -2.298232 0.475896 3 6 0 -0.746284 -1.593333 1.856122 4 1 0 -0.436617 -2.363982 2.571044 5 1 0 -0.832575 -0.649987 2.416306 6 1 0 -1.757058 -1.857393 1.508707 7 7 0 0.106364 -0.428151 -0.201970 8 1 0 -0.710278 0.141817 -0.350156 9 6 0 1.378335 0.075078 0.125807 10 1 0 1.671866 0.278755 1.148457 11 6 0 2.378134 0.279086 -0.949354 12 1 0 3.089628 1.074210 -0.689255 13 1 0 2.960823 -0.637446 -1.127524 14 1 0 1.908782 0.551487 -1.905478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084596 0.000000 3 C 1.486062 2.223059 0.000000 4 H 2.157400 2.458226 1.095859 0.000000 5 H 2.148032 3.050327 1.100525 1.765929 0.000000 6 H 2.146392 2.836312 1.100949 1.768829 1.770942 7 N 1.386809 2.122725 2.514040 3.425182 2.790374 8 H 2.130588 3.010451 2.807081 3.858410 2.880143 9 C 2.026673 2.457025 3.208051 3.901570 3.265001 10 H 2.322129 2.787976 3.138941 3.667902 2.956725 11 C 3.249854 3.319157 4.597677 5.225115 4.743363 12 H 4.095556 4.214044 5.320616 5.906362 5.291601 13 H 3.422402 3.129757 4.853710 5.310643 5.191219 14 H 3.722717 3.862409 5.079297 5.834390 5.257033 6 7 8 9 10 6 H 0.000000 7 N 2.905424 0.000000 8 H 2.923690 1.006839 0.000000 9 C 3.934152 1.406623 2.143198 0.000000 10 H 4.055913 2.184986 2.817658 1.083263 0.000000 11 C 5.263689 2.493934 3.148994 1.482291 2.213510 12 H 6.075829 3.375559 3.927292 2.142689 2.453566 13 H 5.540432 3.008054 3.832562 2.140747 2.771448 14 H 5.558574 2.666522 3.073488 2.152779 3.075229 11 12 13 14 11 C 0.000000 12 H 1.098225 0.000000 13 H 1.100591 1.771563 0.000000 14 H 1.099394 1.773932 1.767926 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920583 -0.164535 -0.448199 2 1 0 -0.713672 -0.767187 -1.325892 3 6 0 -2.283381 -0.201757 0.143221 4 1 0 -2.833913 -1.109094 -0.129835 5 1 0 -2.245538 -0.166249 1.242522 6 1 0 -2.885976 0.658008 -0.188099 7 7 0 0.014453 0.792633 -0.083815 8 1 0 -0.198824 1.664120 0.373076 9 6 0 0.912930 -0.167687 0.415296 10 1 0 0.608604 -0.929050 1.123229 11 6 0 2.308674 -0.185252 -0.083482 12 1 0 2.996537 -0.600372 0.665262 13 1 0 2.397755 -0.803547 -0.989615 14 1 0 2.668013 0.820320 -0.344958 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2924526 2.4966153 2.4151315 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8168638674 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998860 0.047639 0.000309 -0.003016 Ang= 5.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.802471661148E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812266 0.000270807 -0.000198173 2 1 0.000074732 -0.000339461 0.000501453 3 6 -0.001042275 0.001734181 -0.000399981 4 1 0.000745604 -0.000647564 -0.000158074 5 1 -0.000111034 -0.000763938 0.000495685 6 1 0.000116288 -0.000285765 0.000238136 7 7 -0.000066907 0.000090743 -0.001413286 8 1 0.000602108 -0.000285317 -0.000151841 9 6 -0.000062352 -0.000962502 0.002435035 10 1 0.000905985 0.000755716 -0.000480991 11 6 -0.000269668 0.000731959 -0.000722909 12 1 -0.000094450 -0.000083217 0.000057886 13 1 -0.000074916 -0.000057647 -0.000085331 14 1 0.000089149 -0.000157996 -0.000117609 ------------------------------------------------------------------- Cartesian Forces: Max 0.002435035 RMS 0.000682527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002176012 RMS 0.000657239 Search for a saddle point. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07408 0.00013 0.00078 0.00951 0.01589 Eigenvalues --- 0.02150 0.04071 0.04529 0.04585 0.04610 Eigenvalues --- 0.04706 0.08200 0.09677 0.10486 0.10784 Eigenvalues --- 0.11245 0.11437 0.11740 0.12552 0.12966 Eigenvalues --- 0.13356 0.15865 0.18419 0.25894 0.25943 Eigenvalues --- 0.26162 0.26167 0.26623 0.27947 0.28044 Eigenvalues --- 0.28056 0.28360 0.43768 0.44210 0.65318 Eigenvalues --- 0.85077 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56179 -0.45385 -0.39098 -0.35374 -0.32420 A10 R3 D11 D7 D15 1 0.16233 0.09194 -0.08836 -0.08573 -0.07655 RFO step: Lambda0=1.421507982D-05 Lambda=-2.69422353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06331990 RMS(Int)= 0.00342851 Iteration 2 RMS(Cart)= 0.00357261 RMS(Int)= 0.00007541 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00007498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04959 0.00019 0.00000 0.00211 0.00211 2.05170 R2 2.80825 0.00032 0.00000 0.00048 0.00048 2.80873 R3 2.62069 0.00027 0.00000 0.00030 0.00030 2.62099 R4 2.07087 0.00056 0.00000 0.00451 0.00451 2.07538 R5 2.07969 -0.00039 0.00000 -0.00254 -0.00254 2.07715 R6 2.08049 -0.00011 0.00000 -0.00182 -0.00182 2.07867 R7 1.90265 -0.00063 0.00000 -0.00267 -0.00267 1.89998 R8 2.65813 0.00078 0.00000 -0.00002 -0.00002 2.65811 R9 2.04707 -0.00007 0.00000 -0.00325 -0.00325 2.04382 R10 2.80112 0.00045 0.00000 0.00486 0.00486 2.80599 R11 2.07534 -0.00011 0.00000 -0.00105 -0.00105 2.07430 R12 2.07982 0.00002 0.00000 0.00001 0.00001 2.07982 R13 2.07755 0.00003 0.00000 -0.00032 -0.00032 2.07724 A1 2.07498 -0.00134 0.00000 -0.01086 -0.01086 2.06412 A2 2.05726 -0.00022 0.00000 0.00062 0.00062 2.05788 A3 2.13061 0.00157 0.00000 0.01008 0.01008 2.14069 A4 1.96306 -0.00163 0.00000 -0.01427 -0.01426 1.94880 A5 1.94464 0.00135 0.00000 0.00705 0.00701 1.95165 A6 1.94187 0.00038 0.00000 0.00769 0.00765 1.94952 A7 1.86804 -0.00006 0.00000 -0.00135 -0.00134 1.86669 A8 1.87196 0.00016 0.00000 -0.00201 -0.00200 1.86996 A9 1.86945 -0.00019 0.00000 0.00303 0.00295 1.87240 A10 2.18196 -0.00043 0.00000 0.00248 0.00248 2.18444 A11 1.62351 0.00126 0.00000 -0.00674 -0.00674 1.61677 A12 2.17150 -0.00045 0.00000 0.00337 0.00337 2.17487 A13 2.13209 0.00218 0.00000 0.01986 0.01967 2.15176 A14 2.08305 -0.00192 0.00000 -0.01405 -0.01424 2.06881 A15 2.06702 -0.00024 0.00000 -0.00426 -0.00446 2.06256 A16 1.94425 -0.00011 0.00000 -0.00062 -0.00063 1.94363 A17 1.93897 -0.00006 0.00000 -0.00085 -0.00085 1.93812 A18 1.95731 0.00020 0.00000 0.00115 0.00115 1.95846 A19 1.87368 0.00008 0.00000 0.00131 0.00131 1.87498 A20 1.87881 0.00005 0.00000 0.00210 0.00210 1.88090 A21 1.86667 -0.00016 0.00000 -0.00308 -0.00308 1.86359 D1 0.38273 -0.00024 0.00000 -0.15036 -0.15036 0.23237 D2 2.48032 -0.00049 0.00000 -0.15702 -0.15705 2.32327 D3 -1.71794 0.00043 0.00000 -0.14333 -0.14329 -1.86123 D4 -2.97884 -0.00019 0.00000 -0.15124 -0.15124 -3.13009 D5 -0.88126 -0.00044 0.00000 -0.15790 -0.15794 -1.03919 D6 1.20367 0.00047 0.00000 -0.14421 -0.14418 1.05950 D7 2.59988 -0.00009 0.00000 -0.00628 -0.00628 2.59360 D8 -1.29699 0.00026 0.00000 -0.00655 -0.00655 -1.30354 D9 -0.32386 0.00000 0.00000 -0.00401 -0.00401 -0.32787 D10 2.06245 0.00035 0.00000 -0.00428 -0.00428 2.05817 D11 -0.89190 -0.00023 0.00000 -0.01740 -0.01756 -0.90946 D12 2.20029 0.00018 0.00000 0.01978 0.01994 2.22023 D13 1.50119 0.00012 0.00000 -0.01821 -0.01837 1.48282 D14 -1.68981 0.00053 0.00000 0.01897 0.01913 -1.67067 D15 2.66528 -0.00020 0.00000 -0.01421 -0.01410 2.65118 D16 -1.52983 -0.00021 0.00000 -0.01354 -0.01343 -1.54326 D17 0.55811 -0.00032 0.00000 -0.01727 -0.01715 0.54096 D18 -0.52388 0.00027 0.00000 0.02229 0.02218 -0.50170 D19 1.56420 0.00026 0.00000 0.02296 0.02284 1.58705 D20 -2.63104 0.00015 0.00000 0.01923 0.01912 -2.61192 Item Value Threshold Converged? Maximum Force 0.002176 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.232840 0.001800 NO RMS Displacement 0.063354 0.001200 NO Predicted change in Energy=-1.465942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205756 -1.462374 0.726917 2 1 0 0.868195 -2.296457 0.516549 3 6 0 -0.747681 -1.589211 1.860055 4 1 0 -0.501464 -2.444776 2.503115 5 1 0 -0.743031 -0.695493 2.499931 6 1 0 -1.779927 -1.734179 1.508746 7 7 0 0.114540 -0.451420 -0.218244 8 1 0 -0.705664 0.102012 -0.396738 9 6 0 1.373026 0.073562 0.126960 10 1 0 1.654086 0.323419 1.141020 11 6 0 2.373781 0.283030 -0.949810 12 1 0 3.063858 1.099580 -0.700970 13 1 0 2.978508 -0.622658 -1.109000 14 1 0 1.903026 0.523642 -1.913549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085714 0.000000 3 C 1.486314 2.217264 0.000000 4 H 2.149453 2.417521 1.098244 0.000000 5 H 2.152180 3.015450 1.099179 1.765886 0.000000 6 H 2.151296 2.883256 1.099984 1.768667 1.771008 7 N 1.386967 2.124165 2.521373 3.429099 2.860678 8 H 2.130866 3.010611 2.820481 3.864838 3.004680 9 C 2.020288 2.454306 3.204033 3.937238 3.271106 10 H 2.336279 2.805590 3.153356 3.763589 2.937855 11 C 3.249336 3.327274 4.598278 5.256486 4.751078 12 H 4.095267 4.223311 5.321304 5.961555 5.287765 13 H 3.429850 3.146018 4.861481 5.336449 5.184548 14 H 3.714437 3.863833 5.072522 5.839520 5.288356 6 7 8 9 10 6 H 0.000000 7 N 2.866526 0.000000 8 H 2.855961 1.005426 0.000000 9 C 3.888235 1.406613 2.143833 0.000000 10 H 4.020122 2.195035 2.825268 1.081545 0.000000 11 C 5.231341 2.485715 3.133950 1.484865 2.211597 12 H 6.031193 3.367061 3.911137 2.144084 2.445978 13 H 5.543535 3.004177 3.821725 2.142403 2.777003 14 H 5.511261 2.650186 3.046924 2.155725 3.071229 11 12 13 14 11 C 0.000000 12 H 1.097670 0.000000 13 H 1.100594 1.771970 0.000000 14 H 1.099226 1.774706 1.765776 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921379 -0.149637 -0.448268 2 1 0 -0.724037 -0.735891 -1.340532 3 6 0 -2.285087 -0.201411 0.140587 4 1 0 -2.877255 -1.025097 -0.280146 5 1 0 -2.254708 -0.351845 1.228999 6 1 0 -2.843932 0.727604 -0.045392 7 7 0 0.021710 0.794403 -0.070044 8 1 0 -0.181322 1.659074 0.401127 9 6 0 0.907662 -0.187565 0.408901 10 1 0 0.618147 -0.955441 1.113378 11 6 0 2.307556 -0.182033 -0.086164 12 1 0 2.995622 -0.607932 0.655492 13 1 0 2.403852 -0.778643 -1.005996 14 1 0 2.659157 0.831226 -0.326951 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3006637 2.4974931 2.4148984 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8086979577 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.021077 -0.000036 0.001106 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.801159476900E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407846 -0.000072330 0.000021419 2 1 0.000048575 0.000075035 -0.000021398 3 6 0.000079661 -0.000222261 0.000061424 4 1 -0.000116137 0.000064411 0.000004208 5 1 0.000078085 0.000065407 -0.000012602 6 1 0.000020671 0.000063653 -0.000064483 7 7 -0.000298737 0.000104491 -0.000045184 8 1 -0.000063555 0.000159424 0.000058985 9 6 0.000104862 -0.000050055 -0.000344855 10 1 -0.000249269 0.000029678 0.000105758 11 6 0.000004464 -0.000249679 0.000201285 12 1 0.000010529 0.000014021 0.000004996 13 1 0.000011880 0.000011865 0.000006228 14 1 -0.000038875 0.000006340 0.000024219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407846 RMS 0.000131317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668261 RMS 0.000156343 Search for a saddle point. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07462 -0.00006 0.00027 0.00987 0.01591 Eigenvalues --- 0.02155 0.04094 0.04526 0.04585 0.04609 Eigenvalues --- 0.04705 0.08173 0.09678 0.10490 0.10787 Eigenvalues --- 0.11252 0.11440 0.11741 0.12570 0.12967 Eigenvalues --- 0.13380 0.15887 0.18378 0.25894 0.25943 Eigenvalues --- 0.26162 0.26167 0.26627 0.27944 0.28043 Eigenvalues --- 0.28053 0.28358 0.43764 0.44211 0.65315 Eigenvalues --- 0.85067 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56440 -0.45899 -0.39149 -0.35485 -0.31367 A10 D7 D11 R3 A12 1 0.16525 -0.09441 -0.09250 0.09206 0.07355 RFO step: Lambda0=5.031458522D-06 Lambda=-1.35346416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08499616 RMS(Int)= 0.10180257 Iteration 2 RMS(Cart)= 0.08230334 RMS(Int)= 0.03566761 Iteration 3 RMS(Cart)= 0.04366979 RMS(Int)= 0.00164561 Iteration 4 RMS(Cart)= 0.00170954 RMS(Int)= 0.00005534 Iteration 5 RMS(Cart)= 0.00000218 RMS(Int)= 0.00005531 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05170 -0.00002 0.00000 -0.00064 -0.00064 2.05106 R2 2.80873 -0.00005 0.00000 -0.00101 -0.00101 2.80772 R3 2.62099 0.00005 0.00000 -0.00148 -0.00148 2.61950 R4 2.07538 -0.00007 0.00000 -0.00219 -0.00219 2.07319 R5 2.07715 0.00005 0.00000 0.00520 0.00520 2.08235 R6 2.07867 -0.00001 0.00000 -0.00229 -0.00229 2.07638 R7 1.89998 0.00013 0.00000 0.00212 0.00212 1.90210 R8 2.65811 -0.00023 0.00000 0.00171 0.00171 2.65983 R9 2.04382 0.00004 0.00000 0.00162 0.00162 2.04544 R10 2.80599 -0.00021 0.00000 -0.00521 -0.00521 2.80078 R11 2.07430 0.00002 0.00000 0.00000 0.00000 2.07430 R12 2.07982 0.00000 0.00000 0.00047 0.00047 2.08029 R13 2.07724 0.00000 0.00000 0.00061 0.00061 2.07785 A1 2.06412 0.00015 0.00000 0.00485 0.00482 2.06893 A2 2.05788 -0.00001 0.00000 0.00066 0.00062 2.05850 A3 2.14069 -0.00014 0.00000 -0.00252 -0.00256 2.13814 A4 1.94880 0.00021 0.00000 0.01126 0.01118 1.95998 A5 1.95165 -0.00015 0.00000 -0.02327 -0.02324 1.92841 A6 1.94952 -0.00011 0.00000 0.01282 0.01274 1.96226 A7 1.86669 -0.00001 0.00000 0.00108 0.00112 1.86781 A8 1.86996 -0.00001 0.00000 0.00157 0.00139 1.87136 A9 1.87240 0.00007 0.00000 -0.00349 -0.00346 1.86894 A10 2.18444 0.00042 0.00000 -0.00130 -0.00129 2.18315 A11 1.61677 -0.00067 0.00000 0.00883 0.00883 1.62560 A12 2.17487 0.00015 0.00000 -0.00704 -0.00705 2.16782 A13 2.15176 -0.00039 0.00000 -0.01821 -0.01828 2.13348 A14 2.06881 0.00027 0.00000 0.00988 0.00981 2.07862 A15 2.06256 0.00012 0.00000 0.00811 0.00803 2.07059 A16 1.94363 0.00000 0.00000 0.00315 0.00315 1.94678 A17 1.93812 0.00003 0.00000 0.00073 0.00073 1.93884 A18 1.95846 -0.00007 0.00000 -0.00399 -0.00398 1.95447 A19 1.87498 -0.00001 0.00000 -0.00104 -0.00104 1.87394 A20 1.88090 0.00002 0.00000 -0.00006 -0.00006 1.88084 A21 1.86359 0.00003 0.00000 0.00121 0.00121 1.86480 D1 0.23237 -0.00003 0.00000 -0.50353 -0.50345 -0.27108 D2 2.32327 0.00001 0.00000 -0.51038 -0.51039 1.81288 D3 -1.86123 -0.00009 0.00000 -0.52209 -0.52218 -2.38341 D4 -3.13009 -0.00003 0.00000 -0.48752 -0.48743 2.66567 D5 -1.03919 0.00001 0.00000 -0.49437 -0.49437 -1.53356 D6 1.05950 -0.00009 0.00000 -0.50609 -0.50616 0.55334 D7 2.59360 0.00007 0.00000 0.02430 0.02428 2.61789 D8 -1.30354 -0.00009 0.00000 0.02239 0.02238 -1.28116 D9 -0.32787 0.00005 0.00000 0.00784 0.00785 -0.32002 D10 2.05817 -0.00010 0.00000 0.00593 0.00595 2.06412 D11 -0.90946 -0.00015 0.00000 -0.00268 -0.00278 -0.91224 D12 2.22023 -0.00022 0.00000 -0.02511 -0.02500 2.19523 D13 1.48282 -0.00013 0.00000 -0.00089 -0.00101 1.48182 D14 -1.67067 -0.00019 0.00000 -0.02332 -0.02323 -1.69390 D15 2.65118 0.00002 0.00000 0.13784 0.13791 2.78909 D16 -1.54326 0.00003 0.00000 0.13911 0.13919 -1.40407 D17 0.54096 0.00004 0.00000 0.13847 0.13855 0.67951 D18 -0.50170 -0.00005 0.00000 0.11639 0.11631 -0.38539 D19 1.58705 -0.00004 0.00000 0.11766 0.11759 1.70464 D20 -2.61192 -0.00003 0.00000 0.11702 0.11695 -2.49497 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.744943 0.001800 NO RMS Displacement 0.197820 0.001200 NO Predicted change in Energy=-1.752677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255073 -1.471599 0.772027 2 1 0 1.002311 -2.250974 0.661347 3 6 0 -0.737140 -1.590434 1.871542 4 1 0 -0.770840 -2.602235 2.294290 5 1 0 -0.483292 -0.904752 2.695954 6 1 0 -1.756119 -1.339973 1.545577 7 7 0 0.125206 -0.546127 -0.251758 8 1 0 -0.728435 -0.074227 -0.500244 9 6 0 1.323215 0.111029 0.085927 10 1 0 1.527209 0.459897 1.090055 11 6 0 2.361654 0.296558 -0.955163 12 1 0 3.059385 1.101249 -0.689601 13 1 0 2.954562 -0.620950 -1.091130 14 1 0 1.924220 0.541213 -1.933840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085376 0.000000 3 C 1.485780 2.219589 0.000000 4 H 2.155950 2.435971 1.097084 0.000000 5 H 2.137286 2.856389 1.101931 1.767898 0.000000 6 H 2.158841 3.036564 1.098772 1.767668 1.769992 7 N 1.386182 2.123577 2.518456 3.393058 3.031153 8 H 2.130401 3.013802 2.815018 3.768560 3.311427 9 C 2.028885 2.452172 3.213792 4.077222 3.332795 10 H 2.334555 2.794304 3.153071 4.013460 2.912609 11 C 3.247653 3.309206 4.599296 5.364184 4.782000 12 H 4.076772 4.158608 5.312082 6.106556 5.294959 13 H 3.388540 3.088598 4.831769 5.409730 5.122635 14 H 3.762869 3.921890 5.109569 5.917914 5.414972 6 7 8 9 10 6 H 0.000000 7 N 2.720292 0.000000 8 H 2.616033 1.006548 0.000000 9 C 3.703820 1.407520 2.141772 0.000000 10 H 3.771906 2.185901 2.811098 1.082403 0.000000 11 C 5.088024 2.491304 3.145327 1.482108 2.214926 12 H 5.843343 3.393370 3.970539 2.143890 2.434353 13 H 5.446075 2.952185 3.769950 2.140689 2.821903 14 H 5.402786 2.692241 3.077425 2.150750 3.050930 11 12 13 14 11 C 0.000000 12 H 1.097670 0.000000 13 H 1.100840 1.771492 0.000000 14 H 1.099551 1.774929 1.767028 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920687 -0.162946 -0.444342 2 1 0 -0.709650 -0.783805 -1.309234 3 6 0 -2.286657 -0.198961 0.139070 4 1 0 -3.017392 -0.655710 -0.539900 5 1 0 -2.294053 -0.792542 1.067434 6 1 0 -2.660471 0.802502 0.393308 7 7 0 0.017123 0.793136 -0.086681 8 1 0 -0.191859 1.667836 0.365387 9 6 0 0.914604 -0.165162 0.420572 10 1 0 0.615125 -0.908737 1.147898 11 6 0 2.307092 -0.188005 -0.086479 12 1 0 2.980201 -0.708017 0.607344 13 1 0 2.367521 -0.708105 -1.054825 14 1 0 2.704599 0.825072 -0.243569 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2833213 2.4949602 2.4135042 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8049859938 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.026476 -0.000393 0.002308 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.801514037309E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001510642 -0.000067394 -0.000877398 2 1 0.000096082 0.000001133 0.000299162 3 6 0.000288282 0.001243269 0.000354429 4 1 0.000291415 -0.000423305 -0.000165692 5 1 -0.000330405 -0.000322498 0.000059469 6 1 -0.000108871 -0.000212458 0.000140146 7 7 0.000913030 0.000185996 -0.000162540 8 1 0.000253786 -0.000499950 -0.000210413 9 6 -0.000583286 -0.000541837 0.001857357 10 1 0.000832152 0.000159430 -0.000378867 11 6 -0.000118165 0.000651322 -0.000741128 12 1 -0.000090624 -0.000026892 -0.000005571 13 1 -0.000045144 -0.000020266 -0.000032415 14 1 0.000112390 -0.000126550 -0.000136539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857357 RMS 0.000550757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611146 RMS 0.000456752 Search for a saddle point. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07462 0.00014 0.00017 0.00986 0.01597 Eigenvalues --- 0.02154 0.04097 0.04526 0.04585 0.04610 Eigenvalues --- 0.04705 0.08193 0.09691 0.10493 0.10788 Eigenvalues --- 0.11252 0.11446 0.11742 0.12578 0.12968 Eigenvalues --- 0.13397 0.15891 0.18384 0.25894 0.25944 Eigenvalues --- 0.26162 0.26167 0.26628 0.27944 0.28043 Eigenvalues --- 0.28054 0.28359 0.43767 0.44211 0.65318 Eigenvalues --- 0.85071 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56452 -0.45941 -0.39039 -0.35569 -0.31312 A10 D7 D11 R3 A12 1 0.16488 -0.09382 -0.09288 0.09205 0.07376 RFO step: Lambda0=2.074339925D-05 Lambda=-1.44933311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05188212 RMS(Int)= 0.00157448 Iteration 2 RMS(Cart)= 0.00176905 RMS(Int)= 0.00003480 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00003477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05106 0.00003 0.00000 0.00076 0.00076 2.05183 R2 2.80772 0.00017 0.00000 0.00055 0.00055 2.80827 R3 2.61950 -0.00041 0.00000 0.00087 0.00087 2.62038 R4 2.07319 0.00032 0.00000 0.00217 0.00217 2.07535 R5 2.08235 -0.00023 0.00000 -0.00265 -0.00265 2.07970 R6 2.07638 0.00001 0.00000 0.00032 0.00032 2.07670 R7 1.90210 -0.00040 0.00000 -0.00176 -0.00176 1.90034 R8 2.65983 0.00027 0.00000 -0.00158 -0.00158 2.65825 R9 2.04544 -0.00014 0.00000 -0.00169 -0.00169 2.04376 R10 2.80078 0.00060 0.00000 0.00432 0.00432 2.80509 R11 2.07430 -0.00008 0.00000 -0.00018 -0.00018 2.07412 R12 2.08029 0.00000 0.00000 -0.00038 -0.00038 2.07990 R13 2.07785 0.00005 0.00000 -0.00040 -0.00040 2.07745 A1 2.06893 -0.00060 0.00000 -0.00475 -0.00475 2.06418 A2 2.05850 -0.00014 0.00000 0.00011 0.00011 2.05860 A3 2.13814 0.00077 0.00000 0.00433 0.00433 2.14246 A4 1.95998 -0.00088 0.00000 -0.00819 -0.00820 1.95179 A5 1.92841 0.00070 0.00000 0.01004 0.01004 1.93846 A6 1.96226 0.00034 0.00000 -0.00137 -0.00140 1.96086 A7 1.86781 -0.00001 0.00000 -0.00051 -0.00049 1.86732 A8 1.87136 0.00005 0.00000 -0.00109 -0.00112 1.87024 A9 1.86894 -0.00022 0.00000 0.00127 0.00126 1.87019 A10 2.18315 -0.00078 0.00000 0.00124 0.00125 2.18440 A11 1.62560 0.00112 0.00000 -0.00773 -0.00773 1.61788 A12 2.16782 -0.00007 0.00000 0.00702 0.00702 2.17484 A13 2.13348 0.00161 0.00000 0.01492 0.01485 2.14833 A14 2.07862 -0.00137 0.00000 -0.00853 -0.00860 2.07002 A15 2.07059 -0.00023 0.00000 -0.00574 -0.00582 2.06478 A16 1.94678 -0.00006 0.00000 -0.00221 -0.00221 1.94457 A17 1.93884 -0.00007 0.00000 -0.00055 -0.00055 1.93830 A18 1.95447 0.00023 0.00000 0.00282 0.00282 1.95729 A19 1.87394 0.00006 0.00000 0.00099 0.00099 1.87493 A20 1.88084 -0.00002 0.00000 0.00029 0.00029 1.88113 A21 1.86480 -0.00014 0.00000 -0.00134 -0.00134 1.86346 D1 -0.27108 -0.00013 0.00000 0.11743 0.11745 -0.15363 D2 1.81288 -0.00024 0.00000 0.11822 0.11821 1.93109 D3 -2.38341 0.00019 0.00000 0.12582 0.12582 -2.25759 D4 2.66567 0.00005 0.00000 0.11557 0.11559 2.78126 D5 -1.53356 -0.00006 0.00000 0.11636 0.11635 -1.41721 D6 0.55334 0.00038 0.00000 0.12396 0.12396 0.67730 D7 2.61789 -0.00009 0.00000 -0.01455 -0.01456 2.60333 D8 -1.28116 0.00037 0.00000 -0.01155 -0.01154 -1.29270 D9 -0.32002 -0.00022 0.00000 -0.01216 -0.01216 -0.33218 D10 2.06412 0.00025 0.00000 -0.00915 -0.00915 2.05497 D11 -0.91224 0.00027 0.00000 -0.00342 -0.00350 -0.91574 D12 2.19523 0.00055 0.00000 0.01903 0.01912 2.21435 D13 1.48182 0.00026 0.00000 -0.00409 -0.00418 1.47764 D14 -1.69390 0.00054 0.00000 0.01837 0.01844 -1.67546 D15 2.78909 -0.00016 0.00000 -0.09272 -0.09267 2.69642 D16 -1.40407 -0.00017 0.00000 -0.09332 -0.09327 -1.49734 D17 0.67951 -0.00025 0.00000 -0.09351 -0.09345 0.58605 D18 -0.38539 0.00015 0.00000 -0.07067 -0.07073 -0.45612 D19 1.70464 0.00013 0.00000 -0.07127 -0.07133 1.63331 D20 -2.49497 0.00006 0.00000 -0.07146 -0.07151 -2.56648 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.151094 0.001800 NO RMS Displacement 0.051888 0.001200 NO Predicted change in Energy=-7.142699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237123 -1.470117 0.754805 2 1 0 0.955976 -2.271692 0.614637 3 6 0 -0.739379 -1.587288 1.868861 4 1 0 -0.706217 -2.579579 2.338296 5 1 0 -0.528525 -0.850623 2.658819 6 1 0 -1.773659 -1.419928 1.537300 7 7 0 0.122268 -0.517699 -0.246440 8 1 0 -0.720387 -0.020477 -0.478739 9 6 0 1.339897 0.093527 0.103618 10 1 0 1.570641 0.416610 1.109620 11 6 0 2.364149 0.293191 -0.952063 12 1 0 3.031275 1.130445 -0.709952 13 1 0 2.990662 -0.604024 -1.069923 14 1 0 1.913185 0.496329 -1.933856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085780 0.000000 3 C 1.486071 2.217141 0.000000 4 H 2.151334 2.414266 1.098230 0.000000 5 H 2.143656 2.898596 1.100531 1.767370 0.000000 6 H 2.158254 3.004615 1.098944 1.767998 1.769823 7 N 1.386644 2.124386 2.522094 3.408606 2.995814 8 H 2.130707 3.012247 2.822497 3.805902 3.251188 9 C 2.021172 2.450061 3.203844 4.040528 3.303252 10 H 2.337499 2.801748 3.150912 3.958645 2.900413 11 C 3.247598 3.319055 4.596271 5.339140 4.765957 12 H 4.088486 4.199517 5.315467 6.084812 5.286343 13 H 3.414926 3.123909 4.849378 5.402378 5.133128 14 H 3.728940 3.882397 5.083131 5.879946 5.372978 6 7 8 9 10 6 H 0.000000 7 N 2.755047 0.000000 8 H 2.670628 1.005614 0.000000 9 C 3.747028 1.406683 2.144040 0.000000 10 H 3.839287 2.193083 2.821832 1.081511 0.000000 11 C 5.123783 2.486258 3.136365 1.484392 2.212561 12 H 5.885740 3.375433 3.931037 2.144261 2.440053 13 H 5.491999 2.985508 3.802881 2.142148 2.794380 14 H 5.414220 2.661393 3.052893 2.154578 3.063730 11 12 13 14 11 C 0.000000 12 H 1.097574 0.000000 13 H 1.100638 1.771894 0.000000 14 H 1.099341 1.774872 1.765818 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920978 -0.148310 -0.448933 2 1 0 -0.718461 -0.744922 -1.333217 3 6 0 -2.284570 -0.202271 0.139382 4 1 0 -2.986806 -0.746028 -0.506606 5 1 0 -2.275925 -0.718553 1.111260 6 1 0 -2.707002 0.798199 0.307574 7 7 0 0.021722 0.796300 -0.072353 8 1 0 -0.181809 1.663062 0.395149 9 6 0 0.907659 -0.183477 0.411291 10 1 0 0.615675 -0.944204 1.122421 11 6 0 2.306117 -0.184932 -0.086436 12 1 0 2.988677 -0.648287 0.637501 13 1 0 2.390424 -0.749886 -1.027245 14 1 0 2.673800 0.830462 -0.292189 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2576411 2.4994372 2.4163311 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8188507000 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000980 0.000187 -0.000504 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.800851327820E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059391 -0.000170260 0.000019843 2 1 0.000011782 0.000035593 -0.000045182 3 6 0.000019590 -0.000070819 -0.000055821 4 1 -0.000034510 0.000053312 0.000025819 5 1 0.000027335 0.000058222 -0.000016475 6 1 -0.000008886 0.000000997 -0.000016703 7 7 -0.000054855 0.000027006 0.000102590 8 1 -0.000018228 0.000048262 0.000003794 9 6 0.000042331 0.000060098 -0.000120123 10 1 -0.000027963 0.000000709 0.000028286 11 6 -0.000012522 -0.000033841 0.000055425 12 1 -0.000000225 0.000009584 -0.000010572 13 1 0.000009230 -0.000000328 0.000016766 14 1 -0.000012471 -0.000018534 0.000012354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170260 RMS 0.000048376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171389 RMS 0.000045217 Search for a saddle point. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07462 0.00007 0.00028 0.01011 0.01597 Eigenvalues --- 0.02147 0.04123 0.04526 0.04585 0.04610 Eigenvalues --- 0.04705 0.08178 0.09690 0.10495 0.10789 Eigenvalues --- 0.11254 0.11451 0.11743 0.12581 0.12968 Eigenvalues --- 0.13405 0.15908 0.18380 0.25894 0.25944 Eigenvalues --- 0.26162 0.26167 0.26629 0.27943 0.28043 Eigenvalues --- 0.28054 0.28360 0.43767 0.44211 0.65319 Eigenvalues --- 0.85082 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56413 -0.45886 -0.39181 -0.35495 -0.31352 A10 D7 D11 R3 A12 1 0.16568 -0.09435 -0.09298 0.09196 0.07363 RFO step: Lambda0=4.086073077D-09 Lambda=-2.19189798D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07098958 RMS(Int)= 0.00389170 Iteration 2 RMS(Cart)= 0.00410251 RMS(Int)= 0.00001059 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05183 -0.00001 0.00000 -0.00056 -0.00056 2.05127 R2 2.80827 -0.00005 0.00000 -0.00013 -0.00013 2.80814 R3 2.62038 0.00001 0.00000 -0.00007 -0.00007 2.62031 R4 2.07535 -0.00004 0.00000 -0.00091 -0.00091 2.07444 R5 2.07970 0.00003 0.00000 -0.00041 -0.00041 2.07929 R6 2.07670 0.00001 0.00000 0.00120 0.00120 2.07790 R7 1.90034 0.00004 0.00000 0.00037 0.00037 1.90071 R8 2.65825 0.00000 0.00000 0.00034 0.00034 2.65859 R9 2.04376 0.00002 0.00000 0.00071 0.00071 2.04447 R10 2.80509 -0.00007 0.00000 -0.00107 -0.00107 2.80403 R11 2.07412 0.00000 0.00000 0.00054 0.00054 2.07465 R12 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R13 2.07745 -0.00001 0.00000 -0.00019 -0.00019 2.07727 A1 2.06418 0.00014 0.00000 0.00328 0.00328 2.06746 A2 2.05860 0.00003 0.00000 -0.00042 -0.00042 2.05819 A3 2.14246 -0.00017 0.00000 -0.00347 -0.00347 2.13899 A4 1.95179 0.00011 0.00000 0.00224 0.00223 1.95402 A5 1.93846 -0.00009 0.00000 0.00360 0.00359 1.94205 A6 1.96086 -0.00003 0.00000 -0.00629 -0.00628 1.95458 A7 1.86732 0.00000 0.00000 -0.00012 -0.00013 1.86719 A8 1.87024 -0.00002 0.00000 -0.00026 -0.00026 1.86998 A9 1.87019 0.00002 0.00000 0.00093 0.00093 1.87113 A10 2.18440 0.00004 0.00000 0.00016 0.00017 2.18456 A11 1.61788 0.00001 0.00000 0.00244 0.00244 1.62032 A12 2.17484 -0.00004 0.00000 -0.00291 -0.00291 2.17193 A13 2.14833 -0.00005 0.00000 -0.00259 -0.00260 2.14573 A14 2.07002 0.00003 0.00000 0.00256 0.00255 2.07257 A15 2.06478 0.00002 0.00000 -0.00005 -0.00006 2.06472 A16 1.94457 0.00002 0.00000 -0.00065 -0.00065 1.94392 A17 1.93830 -0.00001 0.00000 -0.00025 -0.00025 1.93804 A18 1.95729 -0.00003 0.00000 0.00082 0.00082 1.95811 A19 1.87493 0.00000 0.00000 -0.00034 -0.00034 1.87460 A20 1.88113 0.00001 0.00000 -0.00059 -0.00059 1.88054 A21 1.86346 0.00001 0.00000 0.00102 0.00102 1.86448 D1 -0.15363 0.00001 0.00000 0.17647 0.17647 0.02283 D2 1.93109 0.00003 0.00000 0.18024 0.18025 2.11134 D3 -2.25759 -0.00002 0.00000 0.17965 0.17965 -2.07794 D4 2.78126 0.00003 0.00000 0.17300 0.17299 2.95425 D5 -1.41721 0.00004 0.00000 0.17677 0.17678 -1.24043 D6 0.67730 -0.00001 0.00000 0.17618 0.17618 0.85347 D7 2.60333 0.00001 0.00000 0.00147 0.00147 2.60480 D8 -1.29270 0.00000 0.00000 -0.00004 -0.00003 -1.29274 D9 -0.33218 -0.00002 0.00000 0.00452 0.00451 -0.32767 D10 2.05497 -0.00003 0.00000 0.00301 0.00301 2.05798 D11 -0.91574 -0.00006 0.00000 0.00206 0.00205 -0.91369 D12 2.21435 -0.00007 0.00000 -0.00572 -0.00572 2.20863 D13 1.47764 -0.00001 0.00000 0.00254 0.00253 1.48017 D14 -1.67546 -0.00003 0.00000 -0.00524 -0.00524 -1.68070 D15 2.69642 -0.00001 0.00000 -0.05758 -0.05757 2.63885 D16 -1.49734 0.00000 0.00000 -0.05860 -0.05860 -1.55594 D17 0.58605 -0.00001 0.00000 -0.05693 -0.05692 0.52913 D18 -0.45612 -0.00002 0.00000 -0.06500 -0.06500 -0.52112 D19 1.63331 -0.00002 0.00000 -0.06603 -0.06603 1.56728 D20 -2.56648 -0.00003 0.00000 -0.06435 -0.06435 -2.63084 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.262954 0.001800 NO RMS Displacement 0.070954 0.001200 NO Predicted change in Energy=-1.327177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.220380 -1.467369 0.738432 2 1 0 0.912296 -2.284006 0.557772 3 6 0 -0.742977 -1.591215 1.863072 4 1 0 -0.613314 -2.532488 2.412838 5 1 0 -0.615684 -0.774619 2.589473 6 1 0 -1.786184 -1.559078 1.517013 7 7 0 0.115230 -0.479335 -0.228736 8 1 0 -0.716211 0.050632 -0.427469 9 6 0 1.356520 0.086761 0.114776 10 1 0 1.614717 0.368503 1.126919 11 6 0 2.369285 0.286531 -0.951124 12 1 0 3.027649 1.135121 -0.723647 13 1 0 3.006507 -0.603911 -1.062675 14 1 0 1.908795 0.473150 -1.931662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085486 0.000000 3 C 1.486005 2.218940 0.000000 4 H 2.152477 2.414643 1.097748 0.000000 5 H 2.145986 2.956481 1.100314 1.766722 0.000000 6 H 2.154274 2.954227 1.099577 1.767952 1.770767 7 N 1.386608 2.123851 2.519615 3.424051 2.926385 8 H 2.130929 3.012186 2.818325 3.840630 3.129391 9 C 2.023631 2.452370 3.206249 4.002724 3.279587 10 H 2.337846 2.802343 3.152956 3.877300 2.901806 11 C 3.247855 3.317717 4.596934 5.306506 4.750990 12 H 4.097730 4.219856 5.323687 6.045288 5.281831 13 H 3.428126 3.135967 4.857303 5.376030 5.146610 14 H 3.707528 3.846063 5.068877 5.854023 5.326405 6 7 8 9 10 6 H 0.000000 7 N 2.798010 0.000000 8 H 2.741717 1.005811 0.000000 9 C 3.814661 1.406863 2.142790 0.000000 10 H 3.928595 2.192051 2.819644 1.081886 0.000000 11 C 5.173576 2.487802 3.138495 1.483827 2.212319 12 H 5.954179 3.366539 3.909006 2.143521 2.451260 13 H 5.526031 3.011719 3.832825 2.141466 2.770738 14 H 5.447585 2.650295 3.054796 2.154580 3.074468 11 12 13 14 11 C 0.000000 12 H 1.097858 0.000000 13 H 1.100628 1.771897 0.000000 14 H 1.099242 1.774638 1.766401 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920933 -0.154132 -0.448174 2 1 0 -0.716445 -0.754666 -1.328983 3 6 0 -2.284725 -0.201449 0.140080 4 1 0 -2.943142 -0.890309 -0.404906 5 1 0 -2.256838 -0.543147 1.185620 6 1 0 -2.770581 0.784941 0.133068 7 7 0 0.019567 0.794477 -0.076311 8 1 0 -0.185760 1.662962 0.387618 9 6 0 0.909727 -0.178442 0.413903 10 1 0 0.617661 -0.936204 1.128725 11 6 0 2.306587 -0.184601 -0.086585 12 1 0 2.999046 -0.586630 0.664525 13 1 0 2.400505 -0.808553 -0.988387 14 1 0 2.654658 0.822013 -0.358442 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2726927 2.4979986 2.4158967 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8144955629 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.019421 0.000043 -0.001174 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.800832313688E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056872 0.000113395 0.000031268 2 1 0.000027899 -0.000006663 0.000057193 3 6 -0.000051945 0.000137048 0.000028063 4 1 0.000063840 -0.000056852 -0.000035339 5 1 -0.000021283 -0.000055901 0.000015729 6 1 -0.000001140 0.000009615 0.000011689 7 7 0.000077121 0.000164742 -0.000260254 8 1 -0.000025978 -0.000128533 -0.000011428 9 6 -0.000117490 -0.000276024 0.000440495 10 1 0.000098913 -0.000011526 -0.000077075 11 6 0.000006928 0.000109366 -0.000146621 12 1 -0.000019491 -0.000007342 0.000012220 13 1 -0.000010761 0.000006359 -0.000016792 14 1 0.000030260 0.000002317 -0.000049148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440495 RMS 0.000110404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197007 RMS 0.000075447 Search for a saddle point. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07448 0.00014 0.00036 0.01003 0.01599 Eigenvalues --- 0.02133 0.04099 0.04526 0.04585 0.04610 Eigenvalues --- 0.04705 0.08177 0.09684 0.10500 0.10787 Eigenvalues --- 0.11258 0.11448 0.11743 0.12575 0.12968 Eigenvalues --- 0.13400 0.15923 0.18334 0.25894 0.25944 Eigenvalues --- 0.26162 0.26167 0.26629 0.27941 0.28042 Eigenvalues --- 0.28052 0.28358 0.43762 0.44212 0.65316 Eigenvalues --- 0.85041 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56367 -0.45919 -0.39186 -0.35456 -0.31517 A10 D7 D11 R3 A12 1 0.16446 -0.09319 -0.09274 0.09209 0.07319 RFO step: Lambda0=6.569739355D-08 Lambda=-9.75263074D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03057493 RMS(Int)= 0.00077599 Iteration 2 RMS(Cart)= 0.00081385 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05127 0.00001 0.00000 0.00017 0.00017 2.05144 R2 2.80814 0.00002 0.00000 0.00007 0.00007 2.80821 R3 2.62031 -0.00003 0.00000 0.00021 0.00021 2.62052 R4 2.07444 0.00004 0.00000 0.00044 0.00044 2.07488 R5 2.07929 -0.00003 0.00000 0.00014 0.00014 2.07943 R6 2.07790 0.00000 0.00000 -0.00052 -0.00052 2.07738 R7 1.90071 -0.00004 0.00000 -0.00016 -0.00016 1.90055 R8 2.65859 -0.00004 0.00000 -0.00033 -0.00033 2.65825 R9 2.04447 -0.00005 0.00000 -0.00043 -0.00043 2.04404 R10 2.80403 0.00016 0.00000 0.00080 0.00080 2.80482 R11 2.07465 -0.00001 0.00000 -0.00019 -0.00019 2.07446 R12 2.07989 -0.00001 0.00000 -0.00006 -0.00006 2.07983 R13 2.07727 0.00003 0.00000 0.00006 0.00006 2.07733 A1 2.06746 -0.00008 0.00000 -0.00124 -0.00124 2.06622 A2 2.05819 0.00001 0.00000 0.00054 0.00054 2.05872 A3 2.13899 0.00007 0.00000 0.00114 0.00114 2.14014 A4 1.95402 -0.00015 0.00000 -0.00132 -0.00132 1.95270 A5 1.94205 0.00009 0.00000 -0.00146 -0.00146 1.94059 A6 1.95458 0.00003 0.00000 0.00284 0.00284 1.95742 A7 1.86719 0.00001 0.00000 0.00014 0.00014 1.86732 A8 1.86998 0.00004 0.00000 0.00024 0.00024 1.87022 A9 1.87113 -0.00002 0.00000 -0.00046 -0.00046 1.87067 A10 2.18456 -0.00007 0.00000 -0.00025 -0.00025 2.18431 A11 1.62032 -0.00019 0.00000 -0.00136 -0.00136 1.61896 A12 2.17193 0.00020 0.00000 0.00230 0.00230 2.17423 A13 2.14573 0.00020 0.00000 0.00190 0.00190 2.14763 A14 2.07257 -0.00017 0.00000 -0.00138 -0.00138 2.07119 A15 2.06472 -0.00003 0.00000 -0.00043 -0.00044 2.06428 A16 1.94392 -0.00004 0.00000 -0.00012 -0.00012 1.94380 A17 1.93804 0.00001 0.00000 0.00014 0.00014 1.93819 A18 1.95811 0.00007 0.00000 0.00006 0.00006 1.95817 A19 1.87460 0.00001 0.00000 0.00020 0.00020 1.87480 A20 1.88054 -0.00001 0.00000 0.00020 0.00020 1.88074 A21 1.86448 -0.00004 0.00000 -0.00049 -0.00049 1.86399 D1 0.02283 -0.00002 0.00000 -0.07667 -0.07667 -0.05384 D2 2.11134 -0.00004 0.00000 -0.07839 -0.07839 2.03295 D3 -2.07794 0.00001 0.00000 -0.07805 -0.07805 -2.15599 D4 2.95425 -0.00001 0.00000 -0.07414 -0.07414 2.88011 D5 -1.24043 -0.00003 0.00000 -0.07586 -0.07586 -1.31630 D6 0.85347 0.00002 0.00000 -0.07552 -0.07552 0.77795 D7 2.60480 0.00000 0.00000 -0.00144 -0.00144 2.60336 D8 -1.29274 0.00003 0.00000 0.00027 0.00027 -1.29247 D9 -0.32767 0.00000 0.00000 -0.00376 -0.00376 -0.33143 D10 2.05798 0.00003 0.00000 -0.00204 -0.00204 2.05593 D11 -0.91369 0.00014 0.00000 -0.00044 -0.00044 -0.91413 D12 2.20863 0.00019 0.00000 0.00486 0.00487 2.21350 D13 1.48017 0.00000 0.00000 -0.00038 -0.00038 1.47979 D14 -1.68070 0.00005 0.00000 0.00492 0.00492 -1.67578 D15 2.63885 -0.00002 0.00000 0.01272 0.01272 2.65157 D16 -1.55594 -0.00003 0.00000 0.01299 0.01299 -1.54295 D17 0.52913 -0.00002 0.00000 0.01251 0.01251 0.54164 D18 -0.52112 0.00003 0.00000 0.01780 0.01780 -0.50332 D19 1.56728 0.00002 0.00000 0.01807 0.01807 1.58535 D20 -2.63084 0.00003 0.00000 0.01759 0.01759 -2.61325 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.119454 0.001800 NO RMS Displacement 0.030573 0.001200 NO Predicted change in Energy=-5.021717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226569 -1.469400 0.744579 2 1 0 0.928801 -2.280799 0.580341 3 6 0 -0.741838 -1.589192 1.865361 4 1 0 -0.654588 -2.555128 2.380065 5 1 0 -0.575091 -0.806298 2.620430 6 1 0 -1.783039 -1.495865 1.525285 7 7 0 0.118216 -0.494924 -0.236058 8 1 0 -0.717789 0.022159 -0.448676 9 6 0 1.350643 0.087713 0.110968 10 1 0 1.598941 0.385256 1.120822 11 6 0 2.367119 0.289716 -0.951560 12 1 0 3.022968 1.139400 -0.721411 13 1 0 3.006267 -0.599520 -1.061384 14 1 0 1.909831 0.475559 -1.933779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085574 0.000000 3 C 1.486040 2.218249 0.000000 4 H 2.151757 2.412754 1.097982 0.000000 5 H 2.145036 2.932201 1.100389 1.767059 0.000000 6 H 2.156091 2.977098 1.099301 1.768075 1.770306 7 N 1.386720 2.124360 2.520531 3.418445 2.955867 8 H 2.130826 3.012267 2.819893 3.827294 3.182155 9 C 2.022277 2.451145 3.204432 4.019249 3.287112 10 H 2.337672 2.801617 3.151512 3.912792 2.897420 11 C 3.248589 3.320094 4.596842 5.321989 4.755729 12 H 4.095706 4.216379 5.320749 6.065732 5.282014 13 H 3.427085 3.136531 4.857322 5.391645 5.140490 14 H 3.713467 3.857555 5.072279 5.862641 5.344045 6 7 8 9 10 6 H 0.000000 7 N 2.778306 0.000000 8 H 2.708446 1.005726 0.000000 9 C 3.785231 1.406687 2.143807 0.000000 10 H 3.891015 2.192803 2.821772 1.081660 0.000000 11 C 5.152366 2.487000 3.137059 1.484249 2.212237 12 H 5.923678 3.368110 3.913550 2.143728 2.447531 13 H 5.516498 3.005486 3.824983 2.141913 2.777116 14 H 5.430371 2.652165 3.052128 2.155019 3.071709 11 12 13 14 11 C 0.000000 12 H 1.097757 0.000000 13 H 1.100596 1.771921 0.000000 14 H 1.099275 1.774710 1.766081 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921343 -0.150648 -0.449338 2 1 0 -0.718344 -0.748013 -1.332750 3 6 0 -2.284531 -0.201723 0.140089 4 1 0 -2.963323 -0.829149 -0.452484 5 1 0 -2.262790 -0.622591 1.156580 6 1 0 -2.743080 0.794855 0.210985 7 7 0 0.020615 0.795135 -0.073569 8 1 0 -0.183773 1.662314 0.393028 9 6 0 0.908335 -0.182373 0.411406 10 1 0 0.616620 -0.943350 1.122605 11 6 0 2.306706 -0.184048 -0.086138 12 1 0 2.995621 -0.604190 0.658137 13 1 0 2.400258 -0.789524 -1.000446 14 1 0 2.659500 0.826456 -0.336786 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2716842 2.4985405 2.4159629 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8161610252 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008669 -0.000016 0.000475 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.800783814175E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021195 0.000030531 0.000010716 2 1 0.000007966 0.000013739 -0.000013686 3 6 -0.000001998 -0.000033607 -0.000015284 4 1 -0.000012859 0.000008784 0.000006374 5 1 0.000010587 0.000008757 -0.000003670 6 1 0.000000905 0.000003021 -0.000006218 7 7 0.000072062 0.000003717 0.000064630 8 1 0.000024781 -0.000010313 -0.000002957 9 6 -0.000078737 0.000000271 -0.000040900 10 1 0.000010614 -0.000024169 0.000000080 11 6 -0.000011230 0.000000119 -0.000001126 12 1 -0.000001745 0.000001388 -0.000001665 13 1 -0.000001074 -0.000000641 0.000003574 14 1 0.000001923 -0.000001598 0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078737 RMS 0.000023235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090353 RMS 0.000017633 Search for a saddle point. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07450 0.00015 0.00041 0.01004 0.01598 Eigenvalues --- 0.02130 0.04101 0.04526 0.04585 0.04610 Eigenvalues --- 0.04705 0.08179 0.09683 0.10503 0.10788 Eigenvalues --- 0.11260 0.11453 0.11743 0.12574 0.12968 Eigenvalues --- 0.13402 0.15941 0.18336 0.25894 0.25944 Eigenvalues --- 0.26162 0.26167 0.26630 0.27943 0.28042 Eigenvalues --- 0.28052 0.28358 0.43764 0.44212 0.65315 Eigenvalues --- 0.85035 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56325 -0.45865 -0.39277 -0.35428 -0.31617 A10 D7 D11 R3 A12 1 0.16455 -0.09281 -0.09254 0.09208 0.07293 RFO step: Lambda0=4.367671379D-08 Lambda=-1.02172778D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240060 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05144 0.00000 0.00000 -0.00002 -0.00002 2.05142 R2 2.80821 -0.00001 0.00000 -0.00003 -0.00003 2.80818 R3 2.62052 -0.00004 0.00000 0.00006 0.00006 2.62058 R4 2.07488 -0.00001 0.00000 -0.00004 -0.00004 2.07484 R5 2.07943 0.00001 0.00000 0.00006 0.00006 2.07949 R6 2.07738 0.00000 0.00000 0.00000 0.00000 2.07737 R7 1.90055 -0.00003 0.00000 -0.00006 -0.00006 1.90049 R8 2.65825 -0.00009 0.00000 -0.00004 -0.00004 2.65821 R9 2.04404 0.00000 0.00000 0.00003 0.00003 2.04407 R10 2.80482 -0.00001 0.00000 0.00001 0.00001 2.80484 R11 2.07446 0.00000 0.00000 0.00002 0.00002 2.07448 R12 2.07983 0.00000 0.00000 -0.00001 -0.00001 2.07981 R13 2.07733 0.00000 0.00000 -0.00001 -0.00001 2.07732 A1 2.06622 0.00003 0.00000 0.00014 0.00014 2.06636 A2 2.05872 -0.00001 0.00000 -0.00006 -0.00006 2.05867 A3 2.14014 -0.00002 0.00000 -0.00013 -0.00013 2.14001 A4 1.95270 0.00003 0.00000 0.00020 0.00020 1.95290 A5 1.94059 -0.00002 0.00000 -0.00025 -0.00025 1.94034 A6 1.95742 -0.00001 0.00000 0.00005 0.00005 1.95748 A7 1.86732 0.00000 0.00000 0.00001 0.00001 1.86733 A8 1.87022 0.00000 0.00000 -0.00002 -0.00002 1.87020 A9 1.87067 0.00001 0.00000 0.00000 0.00000 1.87067 A10 2.18431 -0.00002 0.00000 0.00001 0.00001 2.18432 A11 1.61896 0.00004 0.00000 -0.00025 -0.00025 1.61871 A12 2.17423 -0.00001 0.00000 -0.00010 -0.00010 2.17412 A13 2.14763 0.00001 0.00000 0.00004 0.00004 2.14767 A14 2.07119 -0.00001 0.00000 0.00008 0.00008 2.07127 A15 2.06428 0.00000 0.00000 -0.00012 -0.00012 2.06416 A16 1.94380 0.00000 0.00000 -0.00009 -0.00009 1.94371 A17 1.93819 -0.00001 0.00000 -0.00001 -0.00001 1.93818 A18 1.95817 0.00000 0.00000 0.00009 0.00009 1.95827 A19 1.87480 0.00000 0.00000 0.00000 0.00000 1.87480 A20 1.88074 0.00000 0.00000 -0.00005 -0.00005 1.88069 A21 1.86399 0.00000 0.00000 0.00005 0.00005 1.86404 D1 -0.05384 0.00000 0.00000 -0.00339 -0.00339 -0.05722 D2 2.03295 0.00001 0.00000 -0.00341 -0.00341 2.02954 D3 -2.15599 0.00000 0.00000 -0.00355 -0.00355 -2.15954 D4 2.88011 0.00000 0.00000 -0.00365 -0.00365 2.87645 D5 -1.31630 0.00000 0.00000 -0.00368 -0.00368 -1.31997 D6 0.77795 -0.00001 0.00000 -0.00381 -0.00381 0.77414 D7 2.60336 0.00000 0.00000 -0.00024 -0.00024 2.60312 D8 -1.29247 0.00001 0.00000 -0.00066 -0.00066 -1.29312 D9 -0.33143 0.00000 0.00000 0.00000 0.00000 -0.33142 D10 2.05593 0.00002 0.00000 -0.00041 -0.00041 2.05552 D11 -0.91413 0.00001 0.00000 0.00014 0.00014 -0.91398 D12 2.21350 0.00000 0.00000 -0.00002 -0.00002 2.21347 D13 1.47979 0.00002 0.00000 -0.00020 -0.00020 1.47959 D14 -1.67578 0.00001 0.00000 -0.00037 -0.00037 -1.67614 D15 2.65157 0.00000 0.00000 -0.00357 -0.00357 2.64800 D16 -1.54295 0.00000 0.00000 -0.00363 -0.00363 -1.54658 D17 0.54164 0.00000 0.00000 -0.00351 -0.00351 0.53813 D18 -0.50332 -0.00001 0.00000 -0.00373 -0.00373 -0.50705 D19 1.58535 -0.00001 0.00000 -0.00379 -0.00379 1.58156 D20 -2.61325 -0.00001 0.00000 -0.00367 -0.00367 -2.61692 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007590 0.001800 NO RMS Displacement 0.002401 0.001200 NO Predicted change in Energy=-2.924770D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226608 -1.469572 0.744347 2 1 0 0.928596 -2.281110 0.579811 3 6 0 -0.741565 -1.589079 1.865342 4 1 0 -0.657000 -2.556329 2.377976 5 1 0 -0.571961 -0.808246 2.621953 6 1 0 -1.782675 -1.491849 1.526087 7 7 0 0.118014 -0.495145 -0.236358 8 1 0 -0.717999 0.021951 -0.448770 9 6 0 1.350320 0.087560 0.110887 10 1 0 1.598536 0.384953 1.120823 11 6 0 2.367027 0.289739 -0.951396 12 1 0 3.020417 1.141725 -0.722705 13 1 0 3.008637 -0.598034 -1.058612 14 1 0 1.910052 0.472113 -1.934404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085566 0.000000 3 C 1.486026 2.218318 0.000000 4 H 2.151871 2.413143 1.097960 0.000000 5 H 2.144870 2.931099 1.100420 1.767074 0.000000 6 H 2.156115 2.978147 1.099298 1.768043 1.770328 7 N 1.386753 2.124346 2.520459 3.418168 2.957032 8 H 2.130834 3.012200 2.819768 3.826453 3.184319 9 C 2.022043 2.451191 3.203937 4.019848 3.286804 10 H 2.337345 2.801679 3.150744 3.913952 2.896234 11 C 3.248402 3.320082 4.596447 5.322553 4.755212 12 H 4.095910 4.217590 5.320507 6.067391 5.281506 13 H 3.427816 3.137475 4.857540 5.392769 5.139205 14 H 3.712119 3.855486 5.071258 5.861556 5.344164 6 7 8 9 10 6 H 0.000000 7 N 2.777094 0.000000 8 H 2.706508 1.005697 0.000000 9 C 3.783249 1.406664 2.143703 0.000000 10 H 3.888343 2.192820 2.821654 1.081677 0.000000 11 C 5.150923 2.487043 3.137154 1.484256 2.212179 12 H 5.921357 3.367465 3.912121 2.143680 2.448070 13 H 5.516905 3.007057 3.826762 2.141912 2.775714 14 H 5.428478 2.651480 3.052279 2.155086 3.072304 11 12 13 14 11 C 0.000000 12 H 1.097770 0.000000 13 H 1.100591 1.771930 0.000000 14 H 1.099268 1.774684 1.766102 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921252 -0.150411 -0.449581 2 1 0 -0.718334 -0.747069 -1.333480 3 6 0 -2.284274 -0.201940 0.140156 4 1 0 -2.964274 -0.826126 -0.454410 5 1 0 -2.262441 -0.626802 1.155016 6 1 0 -2.741455 0.794958 0.215227 7 7 0 0.020593 0.795393 -0.073461 8 1 0 -0.183886 1.662254 0.393621 9 6 0 0.908113 -0.182384 0.411267 10 1 0 0.616217 -0.943687 1.122069 11 6 0 2.306569 -0.184168 -0.086061 12 1 0 2.995723 -0.601372 0.659664 13 1 0 2.400874 -0.792375 -0.998470 14 1 0 2.658496 0.825884 -0.339697 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2667493 2.4989537 2.4163054 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8181817153 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000181 0.000000 0.000004 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.800783402076E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002709 0.000019749 0.000001812 2 1 0.000006234 0.000006917 -0.000008314 3 6 -0.000002945 -0.000012036 0.000000713 4 1 -0.000003018 0.000000665 0.000003034 5 1 0.000001692 0.000001119 -0.000001248 6 1 0.000000872 0.000001275 -0.000002057 7 7 0.000037441 0.000009745 0.000001635 8 1 0.000000324 -0.000002031 0.000001025 9 6 -0.000036642 -0.000018429 0.000003370 10 1 0.000007558 0.000000421 -0.000001320 11 6 -0.000006447 -0.000005881 0.000001145 12 1 -0.000000495 0.000000873 -0.000001306 13 1 -0.000001374 -0.000000197 0.000000824 14 1 -0.000000492 -0.000002191 0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037441 RMS 0.000009865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042878 RMS 0.000008624 Search for a saddle point. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07444 0.00015 0.00029 0.01003 0.01598 Eigenvalues --- 0.02123 0.04101 0.04526 0.04585 0.04610 Eigenvalues --- 0.04705 0.08177 0.09681 0.10503 0.10788 Eigenvalues --- 0.11259 0.11454 0.11743 0.12571 0.12968 Eigenvalues --- 0.13402 0.15950 0.18333 0.25894 0.25944 Eigenvalues --- 0.26162 0.26167 0.26630 0.27943 0.28042 Eigenvalues --- 0.28052 0.28358 0.43764 0.44213 0.65313 Eigenvalues --- 0.85018 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56324 -0.45805 -0.39344 -0.35380 -0.31725 A10 D11 R3 D7 A12 1 0.16412 -0.09285 0.09205 -0.09195 0.07283 RFO step: Lambda0=1.168796379D-10 Lambda=-3.96273418D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215966 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 0.00002 0.00002 2.05145 R2 2.80818 0.00000 0.00000 0.00000 0.00000 2.80818 R3 2.62058 -0.00002 0.00000 0.00000 0.00000 2.62058 R4 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R5 2.07949 0.00000 0.00000 0.00003 0.00003 2.07952 R6 2.07737 0.00000 0.00000 -0.00001 -0.00001 2.07736 R7 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 R8 2.65821 -0.00004 0.00000 -0.00004 -0.00004 2.65817 R9 2.04407 0.00000 0.00000 -0.00001 -0.00001 2.04406 R10 2.80484 -0.00001 0.00000 0.00003 0.00003 2.80486 R11 2.07448 0.00000 0.00000 0.00002 0.00002 2.07450 R12 2.07981 0.00000 0.00000 -0.00001 -0.00001 2.07980 R13 2.07732 0.00000 0.00000 -0.00001 -0.00001 2.07730 A1 2.06636 0.00001 0.00000 0.00003 0.00003 2.06639 A2 2.05867 -0.00002 0.00000 -0.00008 -0.00008 2.05858 A3 2.14001 0.00001 0.00000 0.00006 0.00006 2.14007 A4 1.95290 0.00001 0.00000 0.00009 0.00009 1.95299 A5 1.94034 0.00000 0.00000 -0.00014 -0.00014 1.94020 A6 1.95748 0.00000 0.00000 0.00006 0.00006 1.95754 A7 1.86733 0.00000 0.00000 0.00000 0.00000 1.86733 A8 1.87020 0.00000 0.00000 0.00001 0.00001 1.87021 A9 1.87067 0.00000 0.00000 -0.00002 -0.00002 1.87065 A10 2.18432 0.00000 0.00000 -0.00006 -0.00006 2.18426 A11 1.61871 -0.00001 0.00000 -0.00002 -0.00002 1.61869 A12 2.17412 0.00001 0.00000 0.00002 0.00002 2.17414 A13 2.14767 0.00002 0.00000 0.00019 0.00019 2.14786 A14 2.07127 -0.00002 0.00000 -0.00009 -0.00009 2.07118 A15 2.06416 0.00000 0.00000 -0.00010 -0.00010 2.06406 A16 1.94371 0.00000 0.00000 -0.00004 -0.00004 1.94366 A17 1.93818 0.00000 0.00000 -0.00002 -0.00002 1.93816 A18 1.95827 0.00000 0.00000 0.00006 0.00006 1.95833 A19 1.87480 0.00000 0.00000 0.00001 0.00001 1.87482 A20 1.88069 0.00000 0.00000 -0.00003 -0.00003 1.88066 A21 1.86404 0.00000 0.00000 0.00002 0.00002 1.86406 D1 -0.05722 0.00000 0.00000 -0.00318 -0.00318 -0.06040 D2 2.02954 0.00000 0.00000 -0.00322 -0.00322 2.02632 D3 -2.15954 0.00000 0.00000 -0.00330 -0.00330 -2.16284 D4 2.87645 0.00000 0.00000 -0.00316 -0.00316 2.87330 D5 -1.31997 0.00000 0.00000 -0.00319 -0.00319 -1.32316 D6 0.77414 0.00000 0.00000 -0.00327 -0.00327 0.77087 D7 2.60312 0.00000 0.00000 0.00020 0.00020 2.60332 D8 -1.29312 0.00001 0.00000 0.00015 0.00015 -1.29297 D9 -0.33142 0.00000 0.00000 0.00016 0.00016 -0.33126 D10 2.05552 0.00001 0.00000 0.00012 0.00012 2.05563 D11 -0.91398 0.00000 0.00000 -0.00024 -0.00024 -0.91422 D12 2.21347 -0.00001 0.00000 -0.00015 -0.00015 2.21333 D13 1.47959 0.00000 0.00000 -0.00033 -0.00033 1.47926 D14 -1.67614 0.00000 0.00000 -0.00024 -0.00024 -1.67638 D15 2.64800 0.00000 0.00000 -0.00349 -0.00349 2.64450 D16 -1.54658 0.00000 0.00000 -0.00352 -0.00352 -1.55010 D17 0.53813 0.00000 0.00000 -0.00346 -0.00346 0.53466 D18 -0.50705 0.00000 0.00000 -0.00341 -0.00341 -0.51046 D19 1.58156 0.00000 0.00000 -0.00343 -0.00343 1.57813 D20 -2.61692 0.00000 0.00000 -0.00338 -0.00338 -2.62030 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006735 0.001800 NO RMS Displacement 0.002160 0.001200 NO Predicted change in Energy=-1.975523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226580 -1.469480 0.744308 2 1 0 0.928665 -2.280925 0.579646 3 6 0 -0.741579 -1.589209 1.865290 4 1 0 -0.659186 -2.557742 2.375846 5 1 0 -0.569835 -0.810383 2.623505 6 1 0 -1.782556 -1.488728 1.526601 7 7 0 0.117974 -0.494960 -0.236301 8 1 0 -0.718053 0.022191 -0.448557 9 6 0 1.350305 0.087633 0.110952 10 1 0 1.598674 0.385165 1.120804 11 6 0 2.366984 0.289644 -0.951409 12 1 0 3.018217 1.143766 -0.724493 13 1 0 3.010764 -0.596845 -1.056143 14 1 0 1.910055 0.468549 -1.935068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085578 0.000000 3 C 1.486024 2.218348 0.000000 4 H 2.151933 2.413345 1.097959 0.000000 5 H 2.144777 2.930079 1.100434 1.767083 0.000000 6 H 2.156149 2.979097 1.099291 1.768042 1.770323 7 N 1.386751 2.124302 2.520495 3.417947 2.958220 8 H 2.130807 3.012179 2.819760 3.825804 3.186332 9 C 2.022003 2.451024 3.203978 4.020673 3.287293 10 H 2.337541 2.801749 3.151062 3.915835 2.896528 11 C 3.248277 3.319746 4.596417 5.323152 4.755521 12 H 4.096299 4.218473 5.320920 6.069313 5.282226 13 H 3.428527 3.138003 4.857945 5.393718 5.138687 14 H 3.710673 3.853117 5.070330 5.860325 5.344727 6 7 8 9 10 6 H 0.000000 7 N 2.776222 0.000000 8 H 2.705048 1.005703 0.000000 9 C 3.782035 1.406641 2.143697 0.000000 10 H 3.887011 2.192903 2.821678 1.081671 0.000000 11 C 5.149934 2.486972 3.137172 1.484270 2.212124 12 H 5.919870 3.366774 3.910727 2.143669 2.448612 13 H 5.517421 3.008447 3.828373 2.141902 2.774426 14 H 5.426735 2.650606 3.052196 2.155137 3.072826 11 12 13 14 11 C 0.000000 12 H 1.097779 0.000000 13 H 1.100584 1.771941 0.000000 14 H 1.099262 1.774664 1.766107 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921205 -0.150508 -0.449481 2 1 0 -0.718111 -0.747414 -1.333187 3 6 0 -2.284303 -0.201909 0.140087 4 1 0 -2.965125 -0.823681 -0.456063 5 1 0 -2.262866 -0.629515 1.153818 6 1 0 -2.740266 0.795329 0.217894 7 7 0 0.020616 0.795390 -0.073546 8 1 0 -0.183939 1.662322 0.393386 9 6 0 0.908108 -0.182278 0.411391 10 1 0 0.616437 -0.943376 1.122496 11 6 0 2.306510 -0.184183 -0.086128 12 1 0 2.996227 -0.597923 0.661018 13 1 0 2.401391 -0.795550 -0.996355 14 1 0 2.657279 0.825346 -0.343399 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2667032 2.4989923 2.4163455 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8184628083 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 -0.000001 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.800783240735E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009912 0.000009627 -0.000000132 2 1 -0.000000081 0.000001970 -0.000001986 3 6 0.000000756 0.000002449 0.000000169 4 1 0.000001226 -0.000000247 -0.000001132 5 1 -0.000001080 -0.000000613 0.000000560 6 1 -0.000000123 -0.000000813 0.000000183 7 7 0.000003877 0.000004999 0.000005592 8 1 0.000002629 -0.000000958 -0.000001973 9 6 -0.000010869 -0.000005664 -0.000006381 10 1 -0.000004628 -0.000006360 0.000002287 11 6 -0.000000902 -0.000004765 0.000002765 12 1 -0.000000008 0.000000176 0.000000238 13 1 -0.000000249 0.000000144 0.000000037 14 1 -0.000000460 0.000000055 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010869 RMS 0.000003727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027706 RMS 0.000005892 Search for a saddle point. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07449 0.00019 0.00028 0.01008 0.01600 Eigenvalues --- 0.02114 0.04107 0.04526 0.04584 0.04610 Eigenvalues --- 0.04705 0.08180 0.09679 0.10501 0.10787 Eigenvalues --- 0.11255 0.11457 0.11742 0.12563 0.12968 Eigenvalues --- 0.13403 0.15944 0.18315 0.25893 0.25943 Eigenvalues --- 0.26162 0.26167 0.26630 0.27941 0.28041 Eigenvalues --- 0.28051 0.28358 0.43763 0.44213 0.65305 Eigenvalues --- 0.84954 Eigenvectors required to have negative eigenvalues: A11 D8 D13 D10 D14 1 -0.56312 -0.45720 -0.39436 -0.35334 -0.31877 A10 D11 R3 D7 A12 1 0.16369 -0.09312 0.09204 -0.09062 0.07261 RFO step: Lambda0=3.729643136D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041979 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 0.00000 0.00000 0.00000 0.00000 2.05144 R2 2.80818 0.00000 0.00000 0.00000 0.00000 2.80818 R3 2.62058 -0.00001 0.00000 -0.00001 -0.00001 2.62057 R4 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R5 2.07952 0.00000 0.00000 -0.00001 -0.00001 2.07951 R6 2.07736 0.00000 0.00000 0.00000 0.00000 2.07736 R7 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 R8 2.65817 -0.00002 0.00000 -0.00003 -0.00003 2.65814 R9 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R10 2.80486 0.00000 0.00000 -0.00001 -0.00001 2.80485 R11 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R12 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 R13 2.07730 0.00000 0.00000 0.00000 0.00000 2.07731 A1 2.06639 0.00000 0.00000 -0.00001 -0.00001 2.06638 A2 2.05858 0.00000 0.00000 0.00000 0.00000 2.05858 A3 2.14007 0.00000 0.00000 0.00000 0.00000 2.14007 A4 1.95299 0.00000 0.00000 -0.00004 -0.00004 1.95295 A5 1.94020 0.00000 0.00000 0.00006 0.00006 1.94025 A6 1.95754 0.00000 0.00000 -0.00002 -0.00002 1.95751 A7 1.86733 0.00000 0.00000 0.00000 0.00000 1.86733 A8 1.87021 0.00000 0.00000 0.00000 0.00000 1.87021 A9 1.87065 0.00000 0.00000 0.00001 0.00001 1.87066 A10 2.18426 0.00001 0.00000 0.00007 0.00007 2.18433 A11 1.61869 -0.00003 0.00000 0.00001 0.00001 1.61870 A12 2.17414 0.00001 0.00000 0.00005 0.00005 2.17419 A13 2.14786 -0.00001 0.00000 -0.00008 -0.00008 2.14778 A14 2.07118 0.00000 0.00000 0.00004 0.00004 2.07122 A15 2.06406 0.00001 0.00000 0.00003 0.00003 2.06410 A16 1.94366 0.00000 0.00000 0.00000 0.00000 1.94367 A17 1.93816 0.00000 0.00000 0.00000 0.00000 1.93816 A18 1.95833 0.00000 0.00000 0.00000 0.00000 1.95833 A19 1.87482 0.00000 0.00000 0.00000 0.00000 1.87482 A20 1.88066 0.00000 0.00000 0.00000 0.00000 1.88066 A21 1.86406 0.00000 0.00000 0.00000 0.00000 1.86406 D1 -0.06040 0.00000 0.00000 0.00091 0.00091 -0.05950 D2 2.02632 0.00000 0.00000 0.00092 0.00092 2.02724 D3 -2.16284 0.00000 0.00000 0.00096 0.00096 -2.16188 D4 2.87330 0.00000 0.00000 0.00089 0.00089 2.87419 D5 -1.32316 0.00000 0.00000 0.00091 0.00091 -1.32226 D6 0.77087 0.00000 0.00000 0.00094 0.00094 0.77181 D7 2.60332 0.00000 0.00000 -0.00009 -0.00009 2.60323 D8 -1.29297 0.00000 0.00000 0.00005 0.00005 -1.29292 D9 -0.33126 0.00000 0.00000 -0.00007 -0.00007 -0.33133 D10 2.05563 0.00000 0.00000 0.00007 0.00007 2.05570 D11 -0.91422 0.00000 0.00000 0.00014 0.00014 -0.91408 D12 2.21333 0.00000 0.00000 -0.00002 -0.00002 2.21330 D13 1.47926 0.00000 0.00000 0.00029 0.00029 1.47955 D14 -1.67638 0.00000 0.00000 0.00013 0.00013 -1.67625 D15 2.64450 0.00000 0.00000 0.00023 0.00023 2.64473 D16 -1.55010 0.00000 0.00000 0.00023 0.00023 -1.54986 D17 0.53466 0.00000 0.00000 0.00023 0.00023 0.53490 D18 -0.51046 0.00000 0.00000 0.00008 0.00008 -0.51038 D19 1.57813 0.00000 0.00000 0.00008 0.00008 1.57821 D20 -2.62030 0.00000 0.00000 0.00008 0.00008 -2.62022 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001602 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-2.647894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3868 -DE/DX = 0.0 ! ! R4 R(3,4) 1.098 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1004 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0993 -DE/DX = 0.0 ! ! R7 R(7,8) 1.0057 -DE/DX = 0.0 ! ! R8 R(7,9) 1.4066 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R10 R(9,11) 1.4843 -DE/DX = 0.0 ! ! R11 R(11,12) 1.0978 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3954 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.9481 -DE/DX = 0.0 ! ! A3 A(3,1,7) 122.6167 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.8982 -DE/DX = 0.0 ! ! A5 A(1,3,5) 111.165 -DE/DX = 0.0 ! ! A6 A(1,3,6) 112.1585 -DE/DX = 0.0 ! ! A7 A(4,3,5) 106.9903 -DE/DX = 0.0 ! ! A8 A(4,3,6) 107.1551 -DE/DX = 0.0 ! ! A9 A(5,3,6) 107.1805 -DE/DX = 0.0 ! ! A10 A(1,7,8) 125.1489 -DE/DX = 0.0 ! ! A11 A(1,7,9) 92.7442 -DE/DX = 0.0 ! ! A12 A(8,7,9) 124.5691 -DE/DX = 0.0 ! ! A13 A(7,9,10) 123.0632 -DE/DX = 0.0 ! ! A14 A(7,9,11) 118.67 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.2622 -DE/DX = 0.0 ! ! A16 A(9,11,12) 111.3637 -DE/DX = 0.0 ! ! A17 A(9,11,13) 111.0483 -DE/DX = 0.0 ! ! A18 A(9,11,14) 112.204 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.4191 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.7538 -DE/DX = 0.0 ! ! A21 A(13,11,14) 106.8028 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -3.4609 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 116.0995 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -123.9214 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) 164.6279 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) -75.8117 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) 44.1673 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) 149.1595 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) -74.0816 -DE/DX = 0.0 ! ! D9 D(3,1,7,8) -18.9797 -DE/DX = 0.0 ! ! D10 D(3,1,7,9) 117.7792 -DE/DX = 0.0 ! ! D11 D(1,7,9,10) -52.3809 -DE/DX = 0.0 ! ! D12 D(1,7,9,11) 126.8142 -DE/DX = 0.0 ! ! D13 D(8,7,9,10) 84.7553 -DE/DX = 0.0 ! ! D14 D(8,7,9,11) -96.0496 -DE/DX = 0.0 ! ! D15 D(7,9,11,12) 151.5189 -DE/DX = 0.0 ! ! D16 D(7,9,11,13) -88.814 -DE/DX = 0.0 ! ! D17 D(7,9,11,14) 30.634 -DE/DX = 0.0 ! ! D18 D(10,9,11,12) -29.247 -DE/DX = 0.0 ! ! D19 D(10,9,11,13) 90.4202 -DE/DX = 0.0 ! ! D20 D(10,9,11,14) -150.1319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226580 -1.469480 0.744308 2 1 0 0.928665 -2.280925 0.579646 3 6 0 -0.741579 -1.589209 1.865290 4 1 0 -0.659186 -2.557742 2.375846 5 1 0 -0.569835 -0.810383 2.623505 6 1 0 -1.782556 -1.488728 1.526601 7 7 0 0.117974 -0.494960 -0.236301 8 1 0 -0.718053 0.022191 -0.448557 9 6 0 1.350305 0.087633 0.110952 10 1 0 1.598674 0.385165 1.120804 11 6 0 2.366984 0.289644 -0.951409 12 1 0 3.018217 1.143766 -0.724493 13 1 0 3.010764 -0.596845 -1.056143 14 1 0 1.910055 0.468549 -1.935068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085578 0.000000 3 C 1.486024 2.218348 0.000000 4 H 2.151933 2.413345 1.097959 0.000000 5 H 2.144777 2.930079 1.100434 1.767083 0.000000 6 H 2.156149 2.979097 1.099291 1.768042 1.770323 7 N 1.386751 2.124302 2.520495 3.417947 2.958220 8 H 2.130807 3.012179 2.819760 3.825804 3.186332 9 C 2.022003 2.451024 3.203978 4.020673 3.287293 10 H 2.337541 2.801749 3.151062 3.915835 2.896528 11 C 3.248277 3.319746 4.596417 5.323152 4.755521 12 H 4.096299 4.218473 5.320920 6.069313 5.282226 13 H 3.428527 3.138003 4.857945 5.393718 5.138687 14 H 3.710673 3.853117 5.070330 5.860325 5.344727 6 7 8 9 10 6 H 0.000000 7 N 2.776222 0.000000 8 H 2.705048 1.005703 0.000000 9 C 3.782035 1.406641 2.143697 0.000000 10 H 3.887011 2.192903 2.821678 1.081671 0.000000 11 C 5.149934 2.486972 3.137172 1.484270 2.212124 12 H 5.919870 3.366774 3.910727 2.143669 2.448612 13 H 5.517421 3.008447 3.828373 2.141902 2.774426 14 H 5.426735 2.650606 3.052196 2.155137 3.072826 11 12 13 14 11 C 0.000000 12 H 1.097779 0.000000 13 H 1.100584 1.771941 0.000000 14 H 1.099262 1.774664 1.766107 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921205 -0.150508 -0.449481 2 1 0 -0.718111 -0.747414 -1.333187 3 6 0 -2.284303 -0.201909 0.140087 4 1 0 -2.965125 -0.823681 -0.456063 5 1 0 -2.262866 -0.629515 1.153818 6 1 0 -2.740266 0.795329 0.217894 7 7 0 0.020616 0.795390 -0.073546 8 1 0 -0.183939 1.662322 0.393386 9 6 0 0.908108 -0.182278 0.411391 10 1 0 0.616437 -0.943376 1.122496 11 6 0 2.306510 -0.184183 -0.086128 12 1 0 2.996227 -0.597923 0.661018 13 1 0 2.401391 -0.795550 -0.996355 14 1 0 2.657279 0.825346 -0.343399 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2667032 2.4989923 2.4163455 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18258 -0.96771 -0.93338 -0.78740 -0.74215 Alpha occ. eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51885 -0.50423 Alpha occ. eigenvalues -- -0.49098 -0.46619 -0.46054 -0.35294 -0.28164 Alpha virt. eigenvalues -- 0.01505 0.11745 0.16554 0.17556 0.19372 Alpha virt. eigenvalues -- 0.20589 0.20888 0.21776 0.22192 0.22979 Alpha virt. eigenvalues -- 0.23871 0.24366 0.25664 0.25874 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18258 -0.96771 -0.93338 -0.78740 -0.74215 1 1 C 1S 0.35532 0.30996 0.15502 -0.38276 -0.32652 2 1PX 0.14760 -0.18464 -0.17006 -0.16893 -0.01748 3 1PY 0.12742 0.00489 -0.10034 0.11598 -0.11051 4 1PZ 0.08321 0.03867 0.01161 0.10190 0.13787 5 2 H 1S 0.11029 0.10942 0.08658 -0.27620 -0.18723 6 3 C 1S 0.11477 0.50947 0.43541 0.19001 0.16293 7 1PX 0.07201 0.05038 0.00183 -0.15130 -0.16509 8 1PY 0.02022 0.00544 -0.02047 0.04271 -0.04271 9 1PZ -0.00954 -0.02786 -0.01284 0.07939 0.11671 10 4 H 1S 0.03176 0.22250 0.20757 0.09959 0.11057 11 5 H 1S 0.04861 0.21665 0.19631 0.11440 0.14811 12 6 H 1S 0.05077 0.22296 0.18670 0.15075 0.09625 13 7 N 1S 0.72964 -0.05046 -0.26546 0.24983 -0.06364 14 1PX -0.04917 -0.18307 0.04619 0.01406 0.32362 15 1PY -0.14443 0.01289 -0.07802 0.47408 -0.10224 16 1PZ 0.06681 -0.03899 -0.03296 0.17517 0.22048 17 8 H 1S 0.23750 -0.00123 -0.13258 0.37443 -0.05448 18 9 C 1S 0.32535 -0.30842 0.22240 -0.20166 0.46283 19 1PX -0.15040 -0.13506 0.19763 0.13048 -0.10679 20 1PY 0.11951 -0.02832 -0.08914 0.13885 0.02207 21 1PZ -0.06948 0.03821 -0.01993 0.02898 0.12732 22 10 H 1S 0.10901 -0.10144 0.11176 -0.15893 0.28156 23 11 C 1S 0.08977 -0.42461 0.50941 0.13519 -0.24992 24 1PX -0.06283 0.05810 -0.01928 0.09744 -0.24225 25 1PY 0.01501 -0.00452 -0.02021 0.04221 0.00777 26 1PZ 0.00591 -0.02199 0.01727 -0.01330 0.11227 27 12 H 1S 0.02493 -0.18275 0.23713 0.08130 -0.15993 28 13 H 1S 0.03530 -0.17969 0.22959 0.05723 -0.18348 29 14 H 1S 0.04144 -0.18374 0.21559 0.10515 -0.16933 6 7 8 9 10 O O O O O Eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51885 -0.50423 1 1 C 1S -0.11607 -0.13022 0.07532 0.08547 -0.02713 2 1PX 0.14926 0.22118 -0.17773 -0.26450 0.06983 3 1PY -0.06194 0.36532 -0.19164 0.14417 0.03115 4 1PZ -0.11979 0.32471 0.30699 0.10294 -0.07511 5 2 H 1S 0.03337 -0.34342 -0.08318 -0.10517 0.01887 6 3 C 1S 0.07360 0.03713 -0.00771 0.01458 -0.00802 7 1PX -0.24594 -0.06622 0.43572 0.26963 -0.24201 8 1PY -0.07458 0.22322 -0.24963 0.49429 0.04547 9 1PZ 0.04026 0.31228 0.18246 -0.15429 -0.25980 10 4 H 1S 0.14721 -0.15136 -0.16373 -0.25287 0.18847 11 5 H 1S 0.07199 0.14826 0.18484 -0.22946 -0.19182 12 6 H 1S 0.05672 0.18016 -0.28116 0.23855 0.08410 13 7 N 1S 0.09370 -0.01964 -0.08236 -0.07754 0.00612 14 1PX 0.36073 -0.28148 0.09640 0.05618 0.00430 15 1PY -0.26532 -0.34298 -0.10457 -0.04468 -0.14598 16 1PZ -0.15400 -0.10834 0.33986 0.02752 0.08026 17 8 H 1S -0.22476 -0.22457 -0.00796 -0.05681 -0.07973 18 9 C 1S -0.12790 -0.08525 -0.06919 0.09236 -0.04360 19 1PX -0.07904 -0.12196 -0.23589 0.19060 -0.20052 20 1PY 0.37312 -0.11492 0.18876 0.19092 0.10316 21 1PZ -0.36104 0.00228 0.07426 -0.05808 0.24010 22 10 H 1S -0.36828 0.02096 -0.04427 -0.10992 0.06915 23 11 C 1S 0.01658 0.04216 0.02356 0.00560 -0.00465 24 1PX -0.01061 0.15095 0.25639 -0.22905 0.44200 25 1PY 0.19866 -0.09219 0.19483 0.33312 0.22162 26 1PZ -0.21329 -0.06045 -0.08186 0.09003 0.39428 27 12 H 1S -0.14003 0.07896 0.03449 -0.14667 0.33393 28 13 H 1S 0.04864 0.09306 -0.00062 -0.19493 -0.29665 29 14 H 1S 0.15211 0.00170 0.20261 0.15085 0.17615 11 12 13 14 15 O O O O O Eigenvalues -- -0.49098 -0.46619 -0.46054 -0.35294 -0.28164 1 1 C 1S 0.03527 0.02625 -0.01160 0.09605 -0.00119 2 1PX 0.13536 0.13982 0.12383 0.28018 -0.17994 3 1PY 0.03808 -0.26134 0.10370 -0.13956 0.42551 4 1PZ -0.09924 -0.29190 -0.01530 0.10634 -0.40509 5 2 H 1S 0.08064 0.33188 -0.01631 0.13625 0.06888 6 3 C 1S -0.00618 -0.03735 -0.02324 -0.07397 -0.01277 7 1PX 0.04985 -0.08254 -0.15420 -0.23933 0.00417 8 1PY -0.18086 0.39160 -0.16192 0.01123 -0.07400 9 1PZ 0.42163 0.38367 -0.02524 0.03155 0.08623 10 4 H 1S -0.11823 -0.30645 0.14228 0.07187 -0.01853 11 5 H 1S 0.33573 0.13625 0.01906 -0.03419 0.11837 12 6 H 1S -0.11787 0.30421 -0.07635 0.06373 -0.08985 13 7 N 1S 0.03991 -0.05369 -0.05201 -0.20447 -0.00986 14 1PX -0.06914 0.13551 -0.27349 -0.37613 -0.05946 15 1PY 0.07096 0.14114 0.07848 -0.16408 -0.11311 16 1PZ -0.23768 0.09052 -0.07425 0.61813 0.07765 17 8 H 1S -0.00453 0.11710 0.05836 0.12757 -0.12976 18 9 C 1S -0.00350 -0.01063 0.04297 -0.03581 0.05223 19 1PX 0.30980 -0.18861 0.00248 0.17329 0.13213 20 1PY 0.01626 -0.04260 -0.23205 0.16569 0.44705 21 1PZ -0.06700 0.12104 0.15661 -0.03689 0.52158 22 10 H 1S -0.10019 0.12688 0.23003 -0.23874 0.01244 23 11 C 1S 0.01190 -0.02804 -0.00190 0.07422 -0.00453 24 1PX -0.14202 0.18727 -0.08184 -0.22067 -0.01908 25 1PY 0.20418 0.06353 0.53328 -0.01927 -0.08097 26 1PZ 0.46656 -0.13291 -0.30086 0.05871 -0.10848 27 12 H 1S 0.11659 -0.01117 -0.35024 -0.04233 -0.06594 28 13 H 1S -0.36897 0.05731 -0.04086 -0.00169 0.15019 29 14 H 1S 0.03055 0.10022 0.40497 -0.05622 -0.07111 16 17 18 19 20 V V V V V Eigenvalues -- 0.01505 0.11745 0.16554 0.17556 0.19372 1 1 C 1S 0.08508 -0.22911 -0.33219 0.20915 0.16997 2 1PX 0.27375 -0.30456 0.52730 0.00765 0.14136 3 1PY -0.40543 -0.27411 0.04094 0.19854 0.26781 4 1PZ 0.41280 -0.11290 -0.23739 0.13848 0.12570 5 2 H 1S -0.01848 0.08494 0.01266 0.06204 0.09051 6 3 C 1S 0.00503 0.00513 0.20852 -0.04817 -0.01275 7 1PX -0.00077 -0.03467 0.57874 -0.12568 -0.00070 8 1PY 0.02127 -0.00633 0.03221 0.05620 0.23090 9 1PZ -0.02377 0.00370 -0.26184 0.09508 0.10766 10 4 H 1S 0.02301 -0.09057 0.08858 0.06863 0.24347 11 5 H 1S -0.09676 -0.00009 0.10313 -0.02924 -0.00519 12 6 H 1S 0.08579 0.02639 0.07712 -0.09331 -0.23696 13 7 N 1S 0.11840 0.48667 0.01099 0.02287 0.00140 14 1PX 0.05138 -0.12354 0.05733 0.29702 0.43074 15 1PY 0.09328 -0.19570 -0.09198 -0.03106 0.06703 16 1PZ -0.31983 0.23166 0.11863 0.19485 0.16954 17 8 H 1S -0.11434 -0.44198 0.04921 -0.01827 -0.06813 18 9 C 1S -0.09554 -0.23810 -0.04210 0.09592 -0.42005 19 1PX 0.27577 0.18295 0.16151 0.58651 -0.14401 20 1PY 0.26514 -0.30854 -0.10814 -0.15901 -0.17631 21 1PZ 0.50056 0.07878 0.03836 -0.11868 0.16457 22 10 H 1S 0.01227 0.03129 -0.02517 0.06211 0.08877 23 11 C 1S -0.00342 0.05307 -0.02346 -0.16335 0.10868 24 1PX -0.00602 -0.07212 0.08445 0.49251 -0.35442 25 1PY -0.01856 -0.00598 -0.01511 -0.04073 -0.05892 26 1PZ -0.02994 0.03132 -0.01475 -0.17084 0.16107 27 12 H 1S -0.06913 -0.06937 -0.04917 -0.11489 -0.01417 28 13 H 1S 0.09823 -0.02779 -0.01480 -0.10186 0.04779 29 14 H 1S -0.04235 0.05378 0.01321 -0.03254 0.13756 21 22 23 24 25 V V V V V Eigenvalues -- 0.20589 0.20888 0.21776 0.22192 0.22979 1 1 C 1S -0.25446 0.10100 -0.00635 -0.00624 -0.27892 2 1PX -0.08275 0.02090 0.05127 -0.00999 0.00788 3 1PY -0.00421 0.12592 0.06382 0.03314 0.30314 4 1PZ 0.07562 -0.05474 0.04910 0.00300 0.39309 5 2 H 1S 0.29388 -0.06521 0.06639 0.01976 0.64223 6 3 C 1S 0.05543 -0.02551 -0.02565 -0.00076 0.07317 7 1PX 0.23530 0.13538 0.01377 0.00001 -0.06534 8 1PY 0.19253 -0.52743 -0.07556 -0.02800 -0.18056 9 1PZ 0.44497 0.28532 -0.06521 0.00537 -0.20352 10 4 H 1S 0.48323 -0.03975 -0.05322 -0.01190 -0.28369 11 5 H 1S -0.40318 -0.46822 0.03676 -0.01490 0.05714 12 6 H 1S -0.15564 0.54476 0.09261 0.02279 0.08662 13 7 N 1S 0.02189 -0.01658 0.01288 0.00131 -0.02652 14 1PX -0.20597 0.15585 0.03462 0.02955 0.00444 15 1PY 0.05918 -0.03199 0.04057 -0.02131 0.16958 16 1PZ -0.06559 0.06653 0.07415 0.02860 -0.00644 17 8 H 1S -0.09000 0.03702 -0.08013 0.01411 -0.14375 18 9 C 1S 0.15494 -0.10676 -0.22602 -0.06702 0.07236 19 1PX -0.04094 -0.00121 0.08659 0.01164 -0.07370 20 1PY 0.08687 -0.07848 0.13153 -0.03039 0.02768 21 1PZ -0.07368 0.04043 -0.12296 -0.09373 -0.02929 22 10 H 1S -0.02844 0.01570 0.37488 0.09890 -0.04797 23 11 C 1S -0.02821 0.01745 0.00969 0.00349 -0.03448 24 1PX 0.05385 -0.05860 -0.17709 0.15005 0.00778 25 1PY 0.06386 -0.06664 0.33695 0.45732 -0.07293 26 1PZ -0.06856 0.04434 -0.38306 0.41871 0.06414 27 12 H 1S 0.07409 -0.04093 0.50905 -0.21440 -0.04807 28 13 H 1S -0.00954 -0.01232 -0.13153 0.60112 0.02480 29 14 H 1S -0.07860 0.08553 -0.38504 -0.39484 0.09997 26 27 28 29 V V V V Eigenvalues -- 0.23871 0.24366 0.25664 0.25874 1 1 C 1S -0.06858 -0.08467 0.15476 -0.11709 2 1PX -0.05031 0.06393 0.20017 -0.14870 3 1PY -0.05027 -0.03714 0.04077 0.01912 4 1PZ 0.01186 -0.06348 -0.08505 0.09775 5 2 H 1S 0.03260 -0.00018 -0.15385 0.16451 6 3 C 1S -0.13299 0.58683 0.16141 -0.12824 7 1PX 0.06040 -0.17803 -0.01642 0.00708 8 1PY 0.02443 -0.01069 -0.02125 0.00258 9 1PZ -0.01616 0.07714 0.00729 -0.01149 10 4 H 1S 0.11053 -0.39410 -0.09495 0.06409 11 5 H 1S 0.08357 -0.38823 -0.09355 0.07470 12 6 H 1S 0.07606 -0.38366 -0.06762 0.06127 13 7 N 1S -0.03670 -0.03363 0.02748 -0.02652 14 1PX -0.12168 0.01066 -0.04727 0.10643 15 1PY -0.04837 -0.20579 0.45178 -0.31540 16 1PZ -0.03895 -0.05033 0.14899 -0.13819 17 8 H 1S 0.04820 0.22931 -0.44364 0.34309 18 9 C 1S -0.25818 -0.13338 0.10044 -0.07658 19 1PX 0.05314 0.05708 -0.18128 -0.07261 20 1PY 0.38158 0.04599 0.05740 -0.14682 21 1PZ -0.30158 -0.00849 -0.05204 0.19324 22 10 H 1S 0.60041 0.14780 -0.03311 -0.13822 23 11 C 1S 0.13282 0.03629 0.39392 0.49386 24 1PX 0.08981 -0.01553 0.14285 0.08448 25 1PY -0.25971 -0.02638 -0.00226 0.06365 26 1PZ 0.15714 -0.00030 -0.02584 -0.10249 27 12 H 1S -0.32240 -0.02608 -0.26994 -0.23980 28 13 H 1S -0.10582 -0.03527 -0.24484 -0.31770 29 14 H 1S 0.14145 0.00135 -0.26273 -0.36827 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10984 2 1PX -0.02133 0.91070 3 1PY -0.08208 -0.09449 1.05761 4 1PZ -0.07077 -0.00601 -0.06074 1.07781 5 2 H 1S 0.60642 0.17061 -0.41331 -0.62175 0.84115 6 3 C 1S 0.23950 -0.39467 0.00359 0.17657 -0.02339 7 1PX 0.46257 -0.55850 -0.01708 0.30361 -0.04300 8 1PY 0.02410 -0.03856 0.12387 -0.02069 0.00440 9 1PZ -0.18417 0.31340 -0.02402 -0.01328 0.02648 10 4 H 1S -0.01033 -0.02115 -0.01512 -0.00805 -0.01353 11 5 H 1S 0.01266 0.01167 -0.01205 0.01772 0.03767 12 6 H 1S 0.00958 -0.00073 0.01966 -0.01097 0.04322 13 7 N 1S 0.17454 0.20444 0.36337 0.03158 -0.04483 14 1PX -0.40629 -0.29682 -0.44112 -0.21712 -0.00511 15 1PY -0.30020 -0.34109 -0.19064 -0.20922 0.01528 16 1PZ -0.04121 0.02139 -0.34950 0.33781 0.02932 17 8 H 1S 0.00922 0.01052 -0.16401 0.06405 0.08421 18 9 C 1S 0.01191 0.04786 -0.04117 0.03599 0.00974 19 1PX -0.05657 -0.14332 0.21488 -0.19113 -0.00040 20 1PY -0.04712 -0.19778 0.24392 -0.27252 0.04459 21 1PZ -0.07608 -0.26487 0.39967 -0.37508 0.03538 22 10 H 1S -0.01378 -0.01457 0.00677 -0.02229 -0.00511 23 11 C 1S 0.02183 0.02284 0.01474 0.02581 0.00384 24 1PX -0.03299 -0.02567 -0.04092 -0.01902 -0.00847 25 1PY 0.01823 0.02590 -0.01146 0.02744 -0.00365 26 1PZ 0.02415 0.03724 -0.03202 0.04338 -0.00048 27 12 H 1S 0.00189 0.01911 -0.05071 0.03215 -0.00212 28 13 H 1S -0.01472 -0.04562 0.06427 -0.06980 0.01465 29 14 H 1S 0.01085 0.02677 -0.02437 0.03477 -0.00511 6 7 8 9 10 6 3 C 1S 1.07939 7 1PX -0.02991 1.06848 8 1PY -0.00146 -0.00004 1.17297 9 1PZ 0.01285 0.04570 0.00691 1.15745 10 4 H 1S 0.49877 -0.50114 -0.48533 -0.47974 0.84048 11 5 H 1S 0.49656 0.04362 -0.32689 0.77597 0.02929 12 6 H 1S 0.49689 -0.32545 0.77766 0.05181 0.02873 13 7 N 1S 0.00678 0.01107 -0.03390 -0.01303 0.03105 14 1PX 0.04608 0.07021 0.01608 -0.01793 -0.05437 15 1PY 0.00912 0.03905 0.00045 0.00567 -0.03682 16 1PZ -0.04492 -0.06892 0.02250 -0.00004 0.01492 17 8 H 1S -0.01463 -0.02033 0.02201 0.01213 -0.00582 18 9 C 1S 0.01039 0.01535 0.01733 -0.01989 -0.00190 19 1PX -0.01241 -0.01005 -0.02632 0.02798 -0.00327 20 1PY 0.00613 0.01858 -0.01146 0.02371 -0.02085 21 1PZ -0.02489 -0.01552 -0.03747 0.04275 -0.01159 22 10 H 1S 0.01012 0.02057 -0.00096 -0.00520 -0.00322 23 11 C 1S -0.00189 -0.00347 -0.00255 0.00146 0.00437 24 1PX 0.00271 0.00408 0.00503 -0.00375 -0.00613 25 1PY -0.00177 -0.00310 0.00048 -0.00061 0.00311 26 1PZ -0.00056 -0.00282 0.00108 -0.00106 0.00332 27 12 H 1S 0.00349 0.00320 0.00552 -0.00505 -0.00087 28 13 H 1S -0.00136 0.00118 -0.00513 0.00650 -0.00378 29 14 H 1S -0.00077 -0.00213 0.00191 -0.00334 0.00305 11 12 13 14 15 11 5 H 1S 0.84092 12 6 H 1S 0.02897 0.84448 13 7 N 1S 0.01545 -0.02899 1.48586 14 1PX 0.00150 0.01324 0.10551 1.21553 15 1PY 0.01058 0.00103 0.11704 0.04707 1.11084 16 1PZ -0.05166 0.03863 -0.18075 -0.20473 -0.07533 17 8 H 1S -0.01356 0.03699 0.51833 -0.18431 0.65060 18 9 C 1S -0.00746 0.01111 0.21409 0.34258 -0.27400 19 1PX 0.03352 -0.03581 -0.26391 -0.23849 0.27548 20 1PY 0.04986 -0.03798 0.25959 0.33651 -0.30166 21 1PZ 0.07698 -0.06634 -0.19425 -0.25555 0.07854 22 10 H 1S 0.01363 -0.00327 0.00192 0.01726 0.05336 23 11 C 1S -0.00142 -0.00095 -0.02670 -0.03440 -0.00873 24 1PX -0.00127 0.00437 0.05068 0.04736 0.00106 25 1PY -0.00420 0.00333 -0.02352 -0.00193 0.01499 26 1PZ -0.00754 0.00625 0.00843 -0.00800 -0.00518 27 12 H 1S -0.00806 0.00832 0.04727 0.04481 -0.02336 28 13 H 1S 0.01407 -0.01150 -0.00177 -0.00318 -0.02038 29 14 H 1S -0.00628 0.00496 -0.01358 -0.00503 0.02553 16 17 18 19 20 16 1PZ 1.40566 17 8 H 1S 0.39653 0.75598 18 9 C 1S 0.15242 -0.03191 1.10029 19 1PX -0.10226 0.05346 0.05167 0.88139 20 1PY 0.44106 -0.08615 -0.04000 0.07995 1.12235 21 1PZ 0.31777 0.01088 0.14703 -0.07523 0.15283 22 10 H 1S -0.08935 0.02432 0.61454 -0.24672 -0.53272 23 11 C 1S 0.03062 0.02364 0.24236 0.40014 0.01816 24 1PX -0.04337 -0.05283 -0.48440 -0.58849 -0.01338 25 1PY -0.03411 0.01044 0.00986 0.01248 0.11038 26 1PZ -0.00782 -0.00001 0.15100 0.27623 0.02898 27 12 H 1S -0.01310 -0.02016 -0.01957 0.03035 -0.01288 28 13 H 1S 0.06190 -0.00244 0.01831 -0.01398 0.00032 29 14 H 1S -0.04217 0.01713 0.01138 -0.00234 0.00945 21 22 23 24 25 21 1PZ 1.07540 22 10 H 1S 0.48733 0.86059 23 11 C 1S -0.15138 -0.02445 1.07540 24 1PX 0.27829 0.04896 0.03880 1.04667 25 1PY 0.02760 0.00834 0.00029 0.00409 1.17109 26 1PZ 0.03866 -0.02276 -0.01167 0.03582 -0.00240 27 12 H 1S 0.02740 -0.00732 0.50112 0.50793 -0.32432 28 13 H 1S -0.01847 0.01815 0.49658 0.04765 -0.47527 29 14 H 1S -0.00111 0.05772 0.49684 0.24555 0.78890 26 27 28 29 26 1PZ 1.14816 27 12 H 1S 0.59175 0.85004 28 13 H 1S -0.69511 0.02605 0.84773 29 14 H 1S -0.18999 0.02311 0.02835 0.84571 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10984 2 1PX 0.00000 0.91070 3 1PY 0.00000 0.00000 1.05761 4 1PZ 0.00000 0.00000 0.00000 1.07781 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84115 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.07939 7 1PX 0.00000 1.06848 8 1PY 0.00000 0.00000 1.17297 9 1PZ 0.00000 0.00000 0.00000 1.15745 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84048 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84092 12 6 H 1S 0.00000 0.84448 13 7 N 1S 0.00000 0.00000 1.48586 14 1PX 0.00000 0.00000 0.00000 1.21553 15 1PY 0.00000 0.00000 0.00000 0.00000 1.11084 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.40566 17 8 H 1S 0.00000 0.75598 18 9 C 1S 0.00000 0.00000 1.10029 19 1PX 0.00000 0.00000 0.00000 0.88139 20 1PY 0.00000 0.00000 0.00000 0.00000 1.12235 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.07540 22 10 H 1S 0.00000 0.86059 23 11 C 1S 0.00000 0.00000 1.07540 24 1PX 0.00000 0.00000 0.00000 1.04667 25 1PY 0.00000 0.00000 0.00000 0.00000 1.17109 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.14816 27 12 H 1S 0.00000 0.85004 28 13 H 1S 0.00000 0.00000 0.84773 29 14 H 1S 0.00000 0.00000 0.00000 0.84571 Gross orbital populations: 1 1 1 C 1S 1.10984 2 1PX 0.91070 3 1PY 1.05761 4 1PZ 1.07781 5 2 H 1S 0.84115 6 3 C 1S 1.07939 7 1PX 1.06848 8 1PY 1.17297 9 1PZ 1.15745 10 4 H 1S 0.84048 11 5 H 1S 0.84092 12 6 H 1S 0.84448 13 7 N 1S 1.48586 14 1PX 1.21553 15 1PY 1.11084 16 1PZ 1.40566 17 8 H 1S 0.75598 18 9 C 1S 1.10029 19 1PX 0.88139 20 1PY 1.12235 21 1PZ 1.07540 22 10 H 1S 0.86059 23 11 C 1S 1.07540 24 1PX 1.04667 25 1PY 1.17109 26 1PZ 1.14816 27 12 H 1S 0.85004 28 13 H 1S 0.84773 29 14 H 1S 0.84571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155966 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.841154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.478286 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840476 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840916 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844485 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 N 5.217899 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.755984 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.179434 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860591 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.441321 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850043 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.847733 0.000000 14 H 0.000000 0.845711 Mulliken charges: 1 1 C -0.155966 2 H 0.158846 3 C -0.478286 4 H 0.159524 5 H 0.159084 6 H 0.155515 7 N -0.217899 8 H 0.244016 9 C -0.179434 10 H 0.139409 11 C -0.441321 12 H 0.149957 13 H 0.152267 14 H 0.154289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002879 3 C -0.004162 7 N 0.026117 9 C -0.040025 11 C 0.015191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7678 Y= 0.2065 Z= 0.6009 Tot= 0.9966 N-N= 1.158184628083D+02 E-N=-1.941296893549D+02 KE=-1.846512403832D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182576 -1.036386 2 O -0.967707 -0.985239 3 O -0.933377 -0.939538 4 O -0.787403 -0.765380 5 O -0.742147 -0.744205 6 O -0.617459 -0.593163 7 O -0.594708 -0.563062 8 O -0.540240 -0.511124 9 O -0.518854 -0.503666 10 O -0.504226 -0.500152 11 O -0.490980 -0.484142 12 O -0.466192 -0.464123 13 O -0.460538 -0.468596 14 O -0.352937 -0.358554 15 O -0.281635 -0.315233 16 V 0.015046 -0.259116 17 V 0.117446 -0.215972 18 V 0.165538 -0.159031 19 V 0.175563 -0.149234 20 V 0.193718 -0.173163 21 V 0.205894 -0.219486 22 V 0.208881 -0.209434 23 V 0.217756 -0.225151 24 V 0.221918 -0.215487 25 V 0.229791 -0.209482 26 V 0.238710 -0.207297 27 V 0.243662 -0.224081 28 V 0.256638 -0.176342 29 V 0.258739 -0.196008 Total kinetic energy from orbitals=-1.846512403832D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C4H9N1|MPG15|21-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||ts_alt_3||0,1|C,0.2265800899,-1.4694798377, 0.744308129|H,0.9286652494,-2.2809249187,0.579645655|C,-0.7415787044,- 1.5892087078,1.8652902334|H,-0.6591857737,-2.5577422719,2.3758464938|H ,-0.5698353198,-0.8103827555,2.6235054459|H,-1.7825559307,-1.488727597 2,1.5266005309|N,0.11797393,-0.4949602149,-0.2363010995|H,-0.718053315 3,0.0221907833,-0.4485566202|C,1.3503047274,0.0876332153,0.1109521947| H,1.5986735606,0.3851649725,1.1208038343|C,2.3669844109,0.2896443186,- 0.9514089573|H,3.0182172176,1.1437658604,-0.7244928813|H,3.0107637457, -0.5968451442,-1.0561430218|H,1.9100546223,0.468548918,-1.9350675767|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0800783|RMSD=5.245e-009|RMSF=3 .727e-006|Dipole=-0.2975769,0.0866157,0.2401561|PG=C01 [X(C4H9N1)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:57:15 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.chk" -------- ts_alt_3 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2265800899,-1.4694798377,0.744308129 H,0,0.9286652494,-2.2809249187,0.579645655 C,0,-0.7415787044,-1.5892087078,1.8652902334 H,0,-0.6591857737,-2.5577422719,2.3758464938 H,0,-0.5698353198,-0.8103827555,2.6235054459 H,0,-1.7825559307,-1.4887275972,1.5266005309 N,0,0.11797393,-0.4949602149,-0.2363010995 H,0,-0.7180533153,0.0221907833,-0.4485566202 C,0,1.3503047274,0.0876332153,0.1109521947 H,0,1.5986735606,0.3851649725,1.1208038343 C,0,2.3669844109,0.2896443186,-0.9514089573 H,0,3.0182172176,1.1437658604,-0.7244928813 H,0,3.0107637457,-0.5968451442,-1.0561430218 H,0,1.9100546223,0.468548918,-1.9350675767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3868 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.098 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1004 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0993 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.0057 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.4066 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.4843 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.0978 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0993 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3954 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9481 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 122.6167 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 111.8982 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 111.165 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 112.1585 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 106.9903 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 107.1551 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 107.1805 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 125.1489 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 92.7442 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 124.5691 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 123.0632 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 118.67 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.2622 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 111.3637 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 111.0483 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 112.204 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.4191 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.7538 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 106.8028 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -3.4609 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 116.0995 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -123.9214 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) 164.6279 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,5) -75.8117 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,6) 44.1673 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) 149.1595 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) -74.0816 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,8) -18.9797 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,9) 117.7792 calculate D2E/DX2 analytically ! ! D11 D(1,7,9,10) -52.3809 calculate D2E/DX2 analytically ! ! D12 D(1,7,9,11) 126.8142 calculate D2E/DX2 analytically ! ! D13 D(8,7,9,10) 84.7553 calculate D2E/DX2 analytically ! ! D14 D(8,7,9,11) -96.0496 calculate D2E/DX2 analytically ! ! D15 D(7,9,11,12) 151.5189 calculate D2E/DX2 analytically ! ! D16 D(7,9,11,13) -88.814 calculate D2E/DX2 analytically ! ! D17 D(7,9,11,14) 30.634 calculate D2E/DX2 analytically ! ! D18 D(10,9,11,12) -29.247 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,13) 90.4202 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,14) -150.1319 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226580 -1.469480 0.744308 2 1 0 0.928665 -2.280925 0.579646 3 6 0 -0.741579 -1.589209 1.865290 4 1 0 -0.659186 -2.557742 2.375846 5 1 0 -0.569835 -0.810383 2.623505 6 1 0 -1.782556 -1.488728 1.526601 7 7 0 0.117974 -0.494960 -0.236301 8 1 0 -0.718053 0.022191 -0.448557 9 6 0 1.350305 0.087633 0.110952 10 1 0 1.598674 0.385165 1.120804 11 6 0 2.366984 0.289644 -0.951409 12 1 0 3.018217 1.143766 -0.724493 13 1 0 3.010764 -0.596845 -1.056143 14 1 0 1.910055 0.468549 -1.935068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085578 0.000000 3 C 1.486024 2.218348 0.000000 4 H 2.151933 2.413345 1.097959 0.000000 5 H 2.144777 2.930079 1.100434 1.767083 0.000000 6 H 2.156149 2.979097 1.099291 1.768042 1.770323 7 N 1.386751 2.124302 2.520495 3.417947 2.958220 8 H 2.130807 3.012179 2.819760 3.825804 3.186332 9 C 2.022003 2.451024 3.203978 4.020673 3.287293 10 H 2.337541 2.801749 3.151062 3.915835 2.896528 11 C 3.248277 3.319746 4.596417 5.323152 4.755521 12 H 4.096299 4.218473 5.320920 6.069313 5.282226 13 H 3.428527 3.138003 4.857945 5.393718 5.138687 14 H 3.710673 3.853117 5.070330 5.860325 5.344727 6 7 8 9 10 6 H 0.000000 7 N 2.776222 0.000000 8 H 2.705048 1.005703 0.000000 9 C 3.782035 1.406641 2.143697 0.000000 10 H 3.887011 2.192903 2.821678 1.081671 0.000000 11 C 5.149934 2.486972 3.137172 1.484270 2.212124 12 H 5.919870 3.366774 3.910727 2.143669 2.448612 13 H 5.517421 3.008447 3.828373 2.141902 2.774426 14 H 5.426735 2.650606 3.052196 2.155137 3.072826 11 12 13 14 11 C 0.000000 12 H 1.097779 0.000000 13 H 1.100584 1.771941 0.000000 14 H 1.099262 1.774664 1.766107 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921205 -0.150508 -0.449481 2 1 0 -0.718111 -0.747414 -1.333187 3 6 0 -2.284303 -0.201909 0.140087 4 1 0 -2.965125 -0.823681 -0.456063 5 1 0 -2.262866 -0.629515 1.153818 6 1 0 -2.740266 0.795329 0.217894 7 7 0 0.020616 0.795390 -0.073546 8 1 0 -0.183939 1.662322 0.393386 9 6 0 0.908108 -0.182278 0.411391 10 1 0 0.616437 -0.943376 1.122496 11 6 0 2.306510 -0.184183 -0.086128 12 1 0 2.996227 -0.597923 0.661018 13 1 0 2.401391 -0.795550 -0.996355 14 1 0 2.657279 0.825346 -0.343399 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2667032 2.4989923 2.4163455 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.740825781644 -0.284418542823 -0.849396545829 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 -1.357033202815 -1.412408182582 -2.519358415186 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 C3 Shell 3 SP 6 bf 6 - 9 -4.316706488840 -0.381553612348 0.264726079664 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 H4 Shell 4 S 6 bf 10 - 10 -5.603274566659 -1.556531296710 -0.861833778208 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 H5 Shell 5 S 6 bf 11 - 11 -4.276197040637 -1.189610794573 2.180399553158 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 -5.178352782973 1.502953464483 0.411760255997 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 N7 Shell 7 SP 6 bf 13 - 16 0.038959086111 1.503069356556 -0.138981175301 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.347593648420 3.141333581756 0.743391758162 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 C9 Shell 9 SP 6 bf 18 - 21 1.716075324271 -0.344454588858 0.777416733153 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 H10 Shell 10 S 6 bf 22 - 22 1.164897612706 -1.782722420146 2.121209687485 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 4.358672000025 -0.348055756039 -0.162758931208 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 5.662048830944 -1.129910322655 1.249143773655 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 4.537970603271 -1.503371768550 -1.882838253435 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 H14 Shell 14 S 6 bf 29 - 29 5.021530268933 1.559677243493 -0.648930369202 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.8184628083 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\ts_alt_3.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=892127. 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) = 0.800783240737E-01 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 1.0043 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=4.22D-01 Max=5.39D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.22D-02 Max=2.80D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.74D-02 Max=9.06D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.93D-03 Max=8.56D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=2.20D-04 Max=1.44D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.83D-05 Max=3.38D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=5.38D-06 Max=3.10D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 30 RMS=7.22D-07 Max=3.38D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 8 RMS=1.11D-07 Max=5.03D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 2 RMS=1.72D-08 Max=6.05D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.24D-09 Max=1.39D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 51.14 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18258 -0.96771 -0.93338 -0.78740 -0.74215 Alpha occ. eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51885 -0.50423 Alpha occ. eigenvalues -- -0.49098 -0.46619 -0.46054 -0.35294 -0.28164 Alpha virt. eigenvalues -- 0.01505 0.11745 0.16554 0.17556 0.19372 Alpha virt. eigenvalues -- 0.20589 0.20888 0.21776 0.22192 0.22979 Alpha virt. eigenvalues -- 0.23871 0.24366 0.25664 0.25874 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18258 -0.96771 -0.93338 -0.78740 -0.74215 1 1 C 1S 0.35532 0.30996 0.15502 -0.38276 -0.32652 2 1PX 0.14760 -0.18464 -0.17006 -0.16893 -0.01748 3 1PY 0.12742 0.00489 -0.10034 0.11598 -0.11051 4 1PZ 0.08321 0.03867 0.01161 0.10190 0.13787 5 2 H 1S 0.11029 0.10942 0.08658 -0.27620 -0.18723 6 3 C 1S 0.11477 0.50947 0.43541 0.19001 0.16293 7 1PX 0.07201 0.05038 0.00183 -0.15130 -0.16509 8 1PY 0.02022 0.00544 -0.02047 0.04271 -0.04271 9 1PZ -0.00954 -0.02786 -0.01284 0.07939 0.11671 10 4 H 1S 0.03176 0.22250 0.20757 0.09959 0.11057 11 5 H 1S 0.04861 0.21665 0.19631 0.11440 0.14811 12 6 H 1S 0.05077 0.22296 0.18670 0.15075 0.09625 13 7 N 1S 0.72964 -0.05046 -0.26546 0.24983 -0.06364 14 1PX -0.04917 -0.18307 0.04619 0.01406 0.32362 15 1PY -0.14443 0.01289 -0.07802 0.47408 -0.10224 16 1PZ 0.06681 -0.03899 -0.03296 0.17517 0.22048 17 8 H 1S 0.23750 -0.00123 -0.13258 0.37443 -0.05448 18 9 C 1S 0.32535 -0.30842 0.22240 -0.20166 0.46283 19 1PX -0.15040 -0.13506 0.19763 0.13048 -0.10679 20 1PY 0.11951 -0.02832 -0.08914 0.13885 0.02207 21 1PZ -0.06948 0.03821 -0.01993 0.02898 0.12732 22 10 H 1S 0.10901 -0.10144 0.11176 -0.15893 0.28156 23 11 C 1S 0.08977 -0.42461 0.50941 0.13519 -0.24992 24 1PX -0.06283 0.05810 -0.01928 0.09744 -0.24225 25 1PY 0.01501 -0.00452 -0.02021 0.04221 0.00777 26 1PZ 0.00591 -0.02199 0.01727 -0.01330 0.11227 27 12 H 1S 0.02493 -0.18275 0.23713 0.08130 -0.15993 28 13 H 1S 0.03530 -0.17969 0.22959 0.05723 -0.18348 29 14 H 1S 0.04144 -0.18374 0.21559 0.10515 -0.16933 6 7 8 9 10 O O O O O Eigenvalues -- -0.61746 -0.59471 -0.54024 -0.51885 -0.50423 1 1 C 1S -0.11607 -0.13022 0.07532 0.08547 -0.02713 2 1PX 0.14926 0.22118 -0.17773 -0.26450 0.06983 3 1PY -0.06194 0.36532 -0.19164 0.14417 0.03115 4 1PZ -0.11979 0.32471 0.30699 0.10294 -0.07511 5 2 H 1S 0.03337 -0.34342 -0.08318 -0.10517 0.01887 6 3 C 1S 0.07360 0.03713 -0.00771 0.01458 -0.00802 7 1PX -0.24594 -0.06622 0.43572 0.26963 -0.24201 8 1PY -0.07458 0.22322 -0.24963 0.49429 0.04547 9 1PZ 0.04026 0.31228 0.18246 -0.15429 -0.25980 10 4 H 1S 0.14721 -0.15136 -0.16373 -0.25287 0.18847 11 5 H 1S 0.07199 0.14826 0.18484 -0.22946 -0.19182 12 6 H 1S 0.05672 0.18016 -0.28116 0.23855 0.08410 13 7 N 1S 0.09370 -0.01964 -0.08236 -0.07754 0.00612 14 1PX 0.36073 -0.28148 0.09640 0.05618 0.00430 15 1PY -0.26532 -0.34298 -0.10457 -0.04468 -0.14598 16 1PZ -0.15400 -0.10834 0.33986 0.02752 0.08026 17 8 H 1S -0.22476 -0.22457 -0.00796 -0.05681 -0.07973 18 9 C 1S -0.12790 -0.08525 -0.06919 0.09236 -0.04360 19 1PX -0.07904 -0.12196 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0.04921 -0.01827 -0.06813 18 9 C 1S -0.09554 -0.23810 -0.04210 0.09592 -0.42005 19 1PX 0.27577 0.18295 0.16151 0.58651 -0.14401 20 1PY 0.26514 -0.30854 -0.10814 -0.15901 -0.17631 21 1PZ 0.50056 0.07878 0.03836 -0.11868 0.16457 22 10 H 1S 0.01227 0.03129 -0.02517 0.06211 0.08877 23 11 C 1S -0.00342 0.05307 -0.02346 -0.16335 0.10868 24 1PX -0.00602 -0.07212 0.08445 0.49251 -0.35442 25 1PY -0.01856 -0.00598 -0.01511 -0.04073 -0.05892 26 1PZ -0.02994 0.03132 -0.01475 -0.17084 0.16107 27 12 H 1S -0.06913 -0.06937 -0.04917 -0.11489 -0.01417 28 13 H 1S 0.09823 -0.02779 -0.01480 -0.10186 0.04779 29 14 H 1S -0.04235 0.05378 0.01321 -0.03254 0.13756 21 22 23 24 25 V V V V V Eigenvalues -- 0.20589 0.20888 0.21776 0.22192 0.22979 1 1 C 1S -0.25446 0.10100 -0.00635 -0.00624 -0.27892 2 1PX -0.08275 0.02090 0.05127 -0.00999 0.00788 3 1PY -0.00421 0.12592 0.06382 0.03314 0.30314 4 1PZ 0.07562 -0.05474 0.04910 0.00300 0.39309 5 2 H 1S 0.29388 -0.06521 0.06639 0.01976 0.64223 6 3 C 1S 0.05543 -0.02551 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0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.07939 7 1PX 0.00000 1.06848 8 1PY 0.00000 0.00000 1.17297 9 1PZ 0.00000 0.00000 0.00000 1.15745 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84048 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84092 12 6 H 1S 0.00000 0.84448 13 7 N 1S 0.00000 0.00000 1.48586 14 1PX 0.00000 0.00000 0.00000 1.21553 15 1PY 0.00000 0.00000 0.00000 0.00000 1.11084 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.40566 17 8 H 1S 0.00000 0.75598 18 9 C 1S 0.00000 0.00000 1.10029 19 1PX 0.00000 0.00000 0.00000 0.88139 20 1PY 0.00000 0.00000 0.00000 0.00000 1.12235 21 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.07540 22 10 H 1S 0.00000 0.86059 23 11 C 1S 0.00000 0.00000 1.07540 24 1PX 0.00000 0.00000 0.00000 1.04667 25 1PY 0.00000 0.00000 0.00000 0.00000 1.17109 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.14816 27 12 H 1S 0.00000 0.85004 28 13 H 1S 0.00000 0.00000 0.84773 29 14 H 1S 0.00000 0.00000 0.00000 0.84571 Gross orbital populations: 1 1 1 C 1S 1.10984 2 1PX 0.91070 3 1PY 1.05761 4 1PZ 1.07781 5 2 H 1S 0.84115 6 3 C 1S 1.07939 7 1PX 1.06848 8 1PY 1.17297 9 1PZ 1.15745 10 4 H 1S 0.84048 11 5 H 1S 0.84092 12 6 H 1S 0.84448 13 7 N 1S 1.48586 14 1PX 1.21553 15 1PY 1.11084 16 1PZ 1.40566 17 8 H 1S 0.75598 18 9 C 1S 1.10029 19 1PX 0.88139 20 1PY 1.12235 21 1PZ 1.07540 22 10 H 1S 0.86059 23 11 C 1S 1.07540 24 1PX 1.04667 25 1PY 1.17109 26 1PZ 1.14816 27 12 H 1S 0.85004 28 13 H 1S 0.84773 29 14 H 1S 0.84571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155966 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.841154 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.478286 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840476 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.840916 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844485 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 N 5.217899 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.755984 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.179434 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860591 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.441321 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850043 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.847733 0.000000 14 H 0.000000 0.845711 Mulliken charges: 1 1 C -0.155966 2 H 0.158846 3 C -0.478286 4 H 0.159524 5 H 0.159084 6 H 0.155515 7 N -0.217899 8 H 0.244016 9 C -0.179434 10 H 0.139409 11 C -0.441321 12 H 0.149957 13 H 0.152267 14 H 0.154289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002879 3 C -0.004162 7 N 0.026117 9 C -0.040025 11 C 0.015191 APT charges: 1 1 C -0.024613 2 H 0.071612 3 C -0.598918 4 H 0.207089 5 H 0.168508 6 H 0.177861 7 N -0.240124 8 H 0.234017 9 C -0.010703 10 H 0.080137 11 C -0.583937 12 H 0.189227 13 H 0.156392 14 H 0.173431 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.046999 3 C -0.045460 7 N -0.006107 9 C 0.069434 11 C -0.064887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7678 Y= 0.2065 Z= 0.6009 Tot= 0.9966 N-N= 1.158184628083D+02 E-N=-1.941296893577D+02 KE=-1.846512403776D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182576 -1.036386 2 O -0.967707 -0.985239 3 O -0.933377 -0.939538 4 O -0.787403 -0.765380 5 O -0.742147 -0.744205 6 O -0.617459 -0.593163 7 O -0.594708 -0.563062 8 O -0.540240 -0.511124 9 O -0.518854 -0.503666 10 O -0.504226 -0.500152 11 O -0.490980 -0.484142 12 O -0.466192 -0.464123 13 O -0.460538 -0.468596 14 O -0.352937 -0.358554 15 O -0.281635 -0.315233 16 V 0.015046 -0.259116 17 V 0.117446 -0.215972 18 V 0.165538 -0.159031 19 V 0.175563 -0.149234 20 V 0.193718 -0.173163 21 V 0.205894 -0.219486 22 V 0.208881 -0.209434 23 V 0.217756 -0.225151 24 V 0.221918 -0.215487 25 V 0.229791 -0.209482 26 V 0.238710 -0.207297 27 V 0.243662 -0.224081 28 V 0.256638 -0.176342 29 V 0.258739 -0.196008 Total kinetic energy from orbitals=-1.846512403776D+01 Exact polarizability: 89.990 -0.664 33.445 17.942 -0.752 29.978 Approx polarizability: 54.920 0.228 23.432 12.748 -0.160 20.746 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 --- -533.7470 -1.0968 -0.2596 -0.1735 0.6013 1.4914 Low frequencies --- 3.2602 47.9400 65.7352 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.6540869 20.4451177 15.0814068 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 -- -533.7470 47.9399 65.7351 Red. masses -- 2.8710 1.0449 1.0962 Frc consts -- 0.4819 0.0014 0.0028 IR Inten -- 83.8105 0.1132 0.2759 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.07 0.04 0.00 0.02 0.00 0.00 0.04 -0.01 2 1 -0.01 0.33 -0.28 0.00 0.06 -0.04 0.00 0.11 -0.06 3 6 0.11 -0.07 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 4 1 0.12 -0.06 0.01 0.15 -0.43 0.28 0.04 -0.08 0.02 5 1 0.03 -0.03 0.04 0.05 0.51 0.20 0.01 0.06 0.01 6 1 0.14 -0.05 -0.04 -0.21 -0.05 -0.53 -0.06 -0.03 -0.08 7 7 0.04 0.22 -0.06 0.00 0.00 0.04 0.00 0.01 0.06 8 1 -0.25 -0.08 0.40 0.00 -0.03 0.08 0.00 -0.03 0.13 9 6 -0.17 -0.07 -0.02 0.00 -0.03 -0.01 0.00 -0.03 -0.02 10 1 -0.04 0.35 0.46 0.00 -0.07 -0.05 0.00 -0.09 -0.08 11 6 -0.12 -0.07 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 12 1 -0.13 -0.05 0.00 -0.01 -0.11 -0.07 0.07 0.51 0.20 13 1 -0.06 -0.04 -0.03 -0.02 0.12 -0.09 0.13 -0.45 0.30 14 1 -0.15 -0.05 0.00 0.02 0.03 0.12 -0.18 -0.07 -0.52 4 5 6 A A A Frequencies -- 168.4458 272.3184 413.0560 Red. masses -- 2.3824 2.4668 3.0086 Frc consts -- 0.0398 0.1078 0.3024 IR Inten -- 7.6022 4.8634 5.8149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.13 -0.05 0.17 -0.04 -0.02 -0.03 0.24 2 1 -0.20 0.18 -0.23 0.06 0.10 0.03 -0.12 0.07 0.13 3 6 0.06 -0.01 0.15 -0.01 -0.17 0.01 -0.16 -0.03 -0.03 4 1 -0.04 -0.06 0.31 0.14 -0.33 0.01 0.01 -0.01 -0.26 5 1 0.32 -0.01 0.15 0.17 -0.24 -0.02 -0.49 -0.05 -0.04 6 1 0.02 -0.04 0.26 -0.28 -0.31 0.10 -0.17 -0.03 -0.17 7 7 0.01 0.00 -0.11 -0.01 0.09 0.00 0.00 0.09 -0.02 8 1 0.05 -0.03 -0.03 0.07 0.18 -0.14 0.08 0.05 0.09 9 6 -0.07 -0.08 -0.14 0.04 0.17 0.03 0.02 -0.02 -0.25 10 1 -0.15 -0.17 -0.27 -0.08 0.11 -0.07 0.13 0.15 0.00 11 6 0.04 0.03 0.16 0.02 -0.17 0.01 0.15 -0.03 0.03 12 1 -0.11 0.05 0.32 -0.07 -0.32 0.01 -0.08 -0.05 0.25 13 1 0.30 0.06 0.17 -0.17 -0.26 0.04 0.44 -0.02 0.07 14 1 0.04 0.06 0.28 0.29 -0.28 -0.06 0.24 -0.03 0.18 7 8 9 A A A Frequencies -- 485.3921 582.9652 677.9845 Red. masses -- 1.9909 1.9393 1.2578 Frc consts -- 0.2764 0.3883 0.3406 IR Inten -- 23.9457 121.0482 22.1031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.07 0.08 -0.04 0.00 0.04 -0.01 0.08 2 1 -0.02 0.03 0.11 0.22 -0.18 0.13 0.14 -0.28 0.27 3 6 -0.04 -0.05 -0.01 0.10 0.01 -0.01 0.04 0.00 0.00 4 1 0.13 -0.15 -0.11 0.05 0.03 0.03 0.11 0.00 -0.09 5 1 -0.04 -0.13 -0.04 0.14 0.05 0.00 -0.07 -0.02 0.00 6 1 -0.23 -0.15 0.02 0.17 0.04 -0.01 0.02 -0.01 -0.05 7 7 0.16 -0.02 -0.05 -0.09 0.00 0.16 0.03 0.06 -0.06 8 1 0.51 0.26 -0.46 0.24 0.46 -0.66 -0.07 -0.05 0.13 9 6 -0.06 -0.13 0.04 -0.09 0.01 -0.13 -0.03 0.02 0.01 10 1 -0.07 0.02 0.18 -0.02 0.03 -0.06 -0.22 -0.53 -0.64 11 6 -0.08 0.06 -0.01 -0.04 -0.01 0.00 -0.06 0.00 0.01 12 1 0.06 0.17 -0.08 -0.17 -0.05 0.10 -0.08 -0.01 0.02 13 1 -0.03 0.14 -0.06 0.03 -0.05 0.03 -0.09 -0.01 0.01 14 1 -0.29 0.15 0.01 0.06 -0.05 0.04 -0.03 -0.01 0.00 10 11 12 A A A Frequencies -- 748.5596 982.4754 992.8082 Red. masses -- 1.1686 1.3741 1.3935 Frc consts -- 0.3858 0.7815 0.8092 IR Inten -- 141.6752 31.9060 4.1444 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 2 1 -0.26 0.59 -0.47 0.15 0.00 0.03 -0.12 0.12 -0.11 3 6 -0.01 -0.02 0.01 -0.06 -0.08 -0.03 0.06 0.07 0.03 4 1 -0.03 0.06 -0.05 -0.44 0.12 0.27 0.38 -0.09 -0.23 5 1 -0.20 0.04 0.03 0.03 0.14 0.07 -0.05 -0.10 -0.05 6 1 0.12 0.06 -0.09 0.33 0.13 -0.04 -0.25 -0.10 0.03 7 7 0.02 -0.02 0.00 -0.01 0.08 0.01 -0.06 -0.03 -0.01 8 1 0.13 0.15 -0.28 0.03 0.14 -0.11 -0.17 0.02 -0.15 9 6 0.00 0.06 0.04 0.00 0.01 0.05 0.02 0.04 0.07 10 1 -0.05 -0.21 -0.24 -0.15 -0.06 -0.10 -0.05 -0.04 -0.03 11 6 0.00 0.02 0.01 0.05 -0.10 -0.01 -0.01 -0.09 -0.08 12 1 0.03 -0.04 -0.06 0.29 0.18 -0.10 -0.10 0.16 0.17 13 1 -0.18 -0.04 0.02 0.31 0.16 -0.12 0.59 0.12 -0.10 14 1 0.09 -0.04 -0.08 -0.38 0.13 0.13 -0.26 0.12 0.25 13 14 15 A A A Frequencies -- 1002.8589 1007.0604 1130.5347 Red. masses -- 1.3943 1.4538 2.6413 Frc consts -- 0.8262 0.8687 1.9890 IR Inten -- 43.4832 5.8734 18.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.04 -0.08 0.08 -0.11 0.05 0.16 2 1 0.06 0.07 -0.03 -0.04 0.10 -0.06 -0.09 0.21 0.01 3 6 -0.05 -0.03 -0.05 -0.06 0.09 -0.10 0.15 -0.03 -0.11 4 1 -0.30 0.01 0.24 -0.08 -0.19 0.24 0.04 0.00 0.00 5 1 0.23 0.05 0.00 0.67 -0.10 -0.13 0.31 0.06 -0.04 6 1 0.11 0.04 0.07 -0.38 -0.14 0.36 0.37 0.10 -0.07 7 7 0.07 -0.02 0.00 -0.01 0.03 -0.01 -0.05 -0.09 -0.04 8 1 0.13 -0.05 0.09 -0.06 0.03 -0.04 0.36 -0.17 0.32 9 6 0.02 0.03 0.05 -0.01 -0.01 -0.01 0.10 0.09 -0.11 10 1 0.11 -0.04 0.01 0.00 -0.08 -0.08 0.06 0.20 0.02 11 6 -0.09 0.04 -0.10 0.04 -0.01 0.03 -0.13 -0.06 0.08 12 1 -0.59 -0.05 0.39 0.17 0.01 -0.11 0.04 0.06 -0.02 13 1 0.32 -0.07 0.06 -0.09 0.02 -0.01 -0.14 0.07 -0.02 14 1 0.26 -0.04 0.12 -0.05 0.00 -0.04 -0.44 0.10 0.09 16 17 18 A A A Frequencies -- 1167.6516 1234.6945 1244.2477 Red. masses -- 3.5003 1.0443 1.0619 Frc consts -- 2.8118 0.9380 0.9686 IR Inten -- 15.3448 23.0202 24.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.11 -0.15 0.00 -0.01 -0.01 0.01 0.00 0.00 2 1 0.17 -0.09 -0.10 0.29 0.10 -0.03 0.06 0.03 -0.01 3 6 -0.16 0.04 0.10 -0.02 -0.02 -0.04 0.00 0.00 0.01 4 1 -0.06 -0.04 0.06 0.20 -0.11 -0.16 -0.05 0.08 -0.02 5 1 -0.29 -0.10 0.02 -0.20 0.54 0.22 0.05 -0.03 -0.01 6 1 -0.39 -0.11 0.09 0.05 -0.03 0.65 -0.06 -0.02 -0.09 7 7 0.14 -0.01 0.08 -0.02 0.00 -0.02 -0.01 0.00 -0.01 8 1 0.12 -0.05 0.12 0.10 -0.01 0.04 0.01 0.00 -0.01 9 6 0.14 0.15 -0.15 0.00 -0.01 0.00 0.01 0.00 0.00 10 1 0.09 0.15 -0.10 -0.01 0.00 0.00 0.05 -0.01 0.00 11 6 -0.18 -0.07 0.09 0.00 0.01 0.00 -0.02 0.06 -0.02 12 1 -0.05 0.11 0.06 0.01 -0.04 -0.03 0.12 -0.37 -0.35 13 1 -0.18 0.12 -0.06 0.02 -0.05 0.03 0.20 -0.56 0.40 14 1 -0.53 0.12 0.10 -0.01 0.01 0.01 -0.19 0.17 0.32 19 20 21 A A A Frequencies -- 1246.1914 1247.7657 1259.4319 Red. masses -- 1.0579 1.0575 1.1474 Frc consts -- 0.9680 0.9700 1.0723 IR Inten -- 38.5418 51.0875 14.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.04 0.00 2 1 0.00 0.00 0.00 -0.05 -0.01 0.00 0.70 0.24 -0.05 3 6 0.00 0.00 0.00 0.01 -0.06 0.03 0.00 0.04 0.05 4 1 -0.01 0.03 -0.02 -0.16 0.56 -0.42 -0.02 0.08 0.00 5 1 0.01 0.03 0.01 0.37 0.36 0.17 0.02 -0.19 -0.05 6 1 -0.01 -0.01 0.00 -0.34 -0.17 -0.14 -0.17 -0.03 -0.20 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.04 8 1 0.01 0.00 0.01 -0.04 0.00 -0.02 0.47 -0.02 0.21 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 10 1 0.11 -0.03 0.01 0.04 -0.01 0.00 -0.17 0.04 0.00 11 6 0.00 -0.03 -0.06 0.00 -0.01 0.01 0.02 0.00 -0.01 12 1 0.18 0.54 0.11 -0.03 0.01 0.04 0.02 0.05 0.01 13 1 -0.39 -0.19 0.05 -0.01 0.07 -0.05 0.03 0.05 -0.04 14 1 0.26 0.06 0.62 -0.01 -0.02 -0.06 0.11 -0.04 -0.04 22 23 24 A A A Frequencies -- 1287.7559 1310.9630 1333.3387 Red. masses -- 1.0983 1.2197 1.2757 Frc consts -- 1.0731 1.2351 1.3363 IR Inten -- 15.8581 2.5872 157.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 -0.01 -0.04 -0.05 -0.01 0.00 0.01 2 1 0.35 0.17 -0.01 -0.35 -0.23 0.02 -0.09 -0.02 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.00 -0.06 4 1 -0.03 0.00 0.05 0.07 -0.03 -0.05 -0.42 0.17 0.38 5 1 -0.04 -0.05 -0.01 0.00 0.01 0.00 -0.50 0.03 -0.02 6 1 0.02 0.02 -0.05 0.00 -0.01 0.03 -0.46 -0.27 0.14 7 7 -0.03 0.01 -0.04 -0.01 0.04 0.00 -0.01 0.00 0.00 8 1 -0.28 0.03 -0.19 0.60 0.04 0.27 0.05 0.01 0.01 9 6 0.01 -0.03 0.00 -0.09 0.05 0.03 -0.01 0.00 0.01 10 1 0.77 -0.27 0.03 0.53 -0.20 0.00 0.00 0.00 0.00 11 6 -0.01 -0.02 0.03 0.02 -0.02 0.00 0.04 0.00 -0.01 12 1 -0.07 -0.04 0.06 0.10 -0.01 -0.08 -0.10 -0.05 0.08 13 1 -0.09 0.06 -0.03 0.15 0.04 -0.01 -0.11 -0.03 0.00 14 1 -0.13 0.00 -0.06 0.00 -0.03 -0.03 -0.13 0.06 0.01 25 26 27 A A A Frequencies -- 1336.5003 1404.9788 1516.9215 Red. masses -- 1.2875 5.0805 7.5931 Frc consts -- 1.3550 5.9087 10.2942 IR Inten -- 41.9305 23.0748 37.0520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.27 -0.10 0.02 0.43 0.29 0.09 2 1 -0.02 -0.03 0.00 0.45 0.12 0.03 0.01 0.14 0.03 3 6 -0.03 0.00 0.01 0.09 0.01 -0.03 -0.11 -0.04 0.03 4 1 0.12 -0.05 -0.11 0.08 0.00 -0.08 -0.21 0.05 0.17 5 1 0.13 -0.01 0.00 0.06 0.00 0.00 -0.08 0.04 0.03 6 1 0.11 0.06 -0.03 -0.01 -0.01 -0.01 0.03 0.02 0.03 7 7 -0.01 0.01 0.00 0.31 -0.08 0.10 -0.07 -0.36 -0.06 8 1 0.11 0.01 0.05 -0.55 -0.17 -0.04 -0.03 -0.47 0.19 9 6 -0.02 0.00 0.02 -0.30 0.20 -0.07 -0.31 0.20 -0.04 10 1 -0.05 0.01 -0.01 0.10 0.05 -0.02 -0.07 0.09 -0.03 11 6 0.15 0.00 -0.05 0.09 -0.02 -0.03 0.10 -0.02 -0.02 12 1 -0.41 -0.18 0.34 0.15 0.00 -0.13 0.13 0.01 -0.11 13 1 -0.45 -0.12 -0.01 0.14 0.00 0.00 0.11 0.05 -0.03 14 1 -0.54 0.25 0.06 -0.08 0.05 0.03 -0.05 0.01 -0.03 28 29 30 A A A Frequencies -- 2684.2725 2684.7071 2692.3864 Red. masses -- 1.0842 1.0847 1.0833 Frc consts -- 4.6025 4.6063 4.6267 IR Inten -- 47.8881 49.7544 36.3364 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.01 0.01 0.00 -0.02 -0.03 0.03 -0.11 -0.15 3 6 0.00 0.00 0.00 -0.03 0.05 -0.06 -0.02 -0.06 -0.05 4 1 0.01 0.01 0.01 0.11 0.13 0.07 0.47 0.40 0.38 5 1 0.00 -0.02 0.04 -0.01 -0.29 0.74 -0.01 -0.13 0.22 6 1 0.01 -0.03 0.00 0.24 -0.51 -0.08 -0.28 0.53 0.02 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.01 0.02 -0.02 0.01 0.03 -0.03 11 6 0.02 0.06 0.06 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.19 0.14 -0.17 0.01 -0.01 0.01 0.04 -0.02 0.04 13 1 0.10 -0.45 -0.69 -0.01 0.03 0.04 0.00 0.01 0.01 14 1 -0.15 -0.41 0.15 0.01 0.02 -0.01 -0.02 -0.05 0.01 31 32 33 A A A Frequencies -- 2695.2323 2735.4072 2747.2626 Red. masses -- 1.0836 1.0683 1.0678 Frc consts -- 4.6378 4.7096 4.7482 IR Inten -- 30.8638 198.7600 54.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.03 0.01 -0.04 -0.05 2 1 0.00 0.00 -0.01 0.07 -0.24 -0.36 -0.14 0.48 0.69 3 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 4 1 -0.05 -0.04 -0.04 -0.09 -0.08 -0.07 0.12 0.10 0.09 5 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.02 -0.04 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 -0.01 0.04 0.01 0.03 -0.15 -0.07 9 6 -0.01 -0.01 0.01 -0.02 -0.04 0.04 -0.01 -0.02 0.02 10 1 0.05 0.15 -0.14 0.21 0.59 -0.57 0.12 0.32 -0.30 11 6 -0.02 0.06 -0.05 0.01 -0.01 0.01 0.00 -0.01 0.00 12 1 0.47 -0.25 0.47 -0.15 0.08 -0.16 -0.05 0.03 -0.05 13 1 -0.02 0.09 0.07 0.00 0.03 0.06 0.00 0.01 0.02 14 1 -0.24 -0.59 0.13 0.02 0.03 -0.01 0.01 0.03 -0.01 34 35 36 A A A Frequencies -- 2783.0245 2784.3451 2804.9932 Red. masses -- 1.0322 1.0317 1.0713 Frc consts -- 4.7105 4.7125 4.9661 IR Inten -- 63.8496 19.0084 119.6279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 2 1 -0.02 0.05 0.07 -0.02 0.05 0.07 -0.02 0.10 0.14 3 6 0.01 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 4 1 -0.11 -0.10 -0.10 -0.36 -0.33 -0.32 -0.03 -0.03 -0.03 5 1 0.01 -0.07 0.16 0.02 -0.20 0.47 0.00 -0.02 0.05 6 1 -0.07 0.16 0.01 -0.21 0.48 0.04 -0.03 0.06 0.00 7 7 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.03 8 1 -0.01 0.02 0.01 0.03 -0.12 -0.06 -0.18 0.86 0.42 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.10 0.09 0.00 0.01 -0.01 0.01 0.04 -0.03 11 6 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.34 0.21 -0.38 0.11 -0.07 0.12 0.03 -0.02 0.03 13 1 -0.04 0.28 0.42 0.01 -0.09 -0.14 0.00 -0.02 -0.03 14 1 -0.18 -0.52 0.13 0.06 0.17 -0.04 0.01 0.04 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 104.52147 722.18758 746.88872 X 0.99996 -0.00027 -0.00890 Y 0.00094 0.99717 0.07513 Z 0.00885 -0.07514 0.99713 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.82867 0.11993 0.11597 Rotational constants (GHZ): 17.26670 2.49899 2.41635 1 imaginary frequencies ignored. Zero-point vibrational energy 291770.4 (Joules/Mol) 69.73481 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.97 94.58 242.36 391.80 594.29 (Kelvin) 698.37 838.76 975.47 1077.01 1413.56 1428.43 1442.89 1448.93 1626.59 1679.99 1776.45 1790.19 1792.99 1795.25 1812.04 1852.79 1886.18 1918.37 1922.92 2021.45 2182.51 3862.06 3862.69 3873.74 3877.83 3935.64 3952.69 4004.15 4006.05 4035.75 Zero-point correction= 0.111129 (Hartree/Particle) Thermal correction to Energy= 0.117904 Thermal correction to Enthalpy= 0.118848 Thermal correction to Gibbs Free Energy= 0.080404 Sum of electronic and zero-point Energies= 0.191208 Sum of electronic and thermal Energies= 0.197982 Sum of electronic and thermal Enthalpies= 0.198926 Sum of electronic and thermal Free Energies= 0.160483 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.986 22.551 80.911 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.536 Vibrational 72.208 16.589 16.674 Vibration 1 0.595 1.978 4.901 Vibration 2 0.597 1.971 4.277 Vibration 3 0.625 1.881 2.453 Vibration 4 0.675 1.724 1.581 Vibration 5 0.777 1.442 0.916 Vibration 6 0.841 1.282 0.696 Vibration 7 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.103896D-36 -36.983399 -85.157424 Total V=0 0.135677D+15 14.132507 32.541300 Vib (Bot) 0.519017D-49 -49.284818 -113.482488 Vib (Bot) 1 0.431297D+01 0.634777 1.461627 Vib (Bot) 2 0.313924D+01 0.496825 1.143982 Vib (Bot) 3 0.119699D+01 0.078090 0.179809 Vib (Bot) 4 0.708848D+00 -0.149447 -0.344114 Vib (Bot) 5 0.427344D+00 -0.369223 -0.850167 Vib (Bot) 6 0.342963D+00 -0.464753 -1.070134 Vib (Bot) 7 0.260615D+00 -0.584001 -1.344712 Vib (V=0) 0.677779D+02 1.831088 4.216236 Vib (V=0) 1 0.484186D+01 0.685012 1.577298 Vib (V=0) 2 0.367881D+01 0.565708 1.302590 Vib (V=0) 3 0.179722D+01 0.254602 0.586242 Vib (V=0) 4 0.136745D+01 0.135911 0.312946 Vib (V=0) 5 0.115774D+01 0.063611 0.146470 Vib (V=0) 6 0.110632D+01 0.043881 0.101039 Vib (V=0) 7 0.106384D+01 0.026878 0.061889 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.849967D+05 4.929402 11.350368 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009912 0.000009628 -0.000000131 2 1 -0.000000080 0.000001970 -0.000001986 3 6 0.000000755 0.000002449 0.000000169 4 1 0.000001226 -0.000000247 -0.000001132 5 1 -0.000001080 -0.000000613 0.000000560 6 1 -0.000000123 -0.000000813 0.000000183 7 7 0.000003877 0.000004998 0.000005592 8 1 0.000002629 -0.000000958 -0.000001973 9 6 -0.000010869 -0.000005663 -0.000006382 10 1 -0.000004628 -0.000006361 0.000002287 11 6 -0.000000902 -0.000004765 0.000002765 12 1 -0.000000008 0.000000176 0.000000238 13 1 -0.000000249 0.000000144 0.000000037 14 1 -0.000000460 0.000000055 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010869 RMS 0.000003727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027706 RMS 0.000005892 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09261 0.00015 0.00027 0.00877 0.01461 Eigenvalues --- 0.01793 0.03248 0.04514 0.04531 0.04591 Eigenvalues --- 0.04599 0.07133 0.09928 0.10473 0.10822 Eigenvalues --- 0.11034 0.11475 0.11630 0.12155 0.12383 Eigenvalues --- 0.13416 0.14613 0.16746 0.25926 0.25944 Eigenvalues --- 0.26092 0.26198 0.27250 0.27544 0.27951 Eigenvalues --- 0.27985 0.28631 0.41893 0.43448 0.52326 Eigenvalues --- 0.67420 Eigenvectors required to have negative eigenvalues: A11 D13 D8 D14 D10 1 -0.57384 -0.40033 -0.37285 -0.32119 -0.30669 A10 D11 D12 R3 A12 1 0.24330 -0.21049 -0.13135 0.08355 0.08057 Angle between quadratic step and forces= 87.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079922 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 0.00000 0.00000 0.00000 0.00000 2.05145 R2 2.80818 0.00000 0.00000 0.00000 0.00000 2.80818 R3 2.62058 -0.00001 0.00000 -0.00002 -0.00002 2.62056 R4 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 R5 2.07952 0.00000 0.00000 -0.00001 -0.00001 2.07951 R6 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 R7 1.90050 0.00000 0.00000 -0.00002 -0.00002 1.90048 R8 2.65817 -0.00002 0.00000 -0.00005 -0.00005 2.65812 R9 2.04406 0.00000 0.00000 0.00001 0.00001 2.04407 R10 2.80486 0.00000 0.00000 -0.00001 -0.00001 2.80485 R11 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 R12 2.07980 0.00000 0.00000 0.00000 0.00000 2.07980 R13 2.07730 0.00000 0.00000 0.00000 0.00000 2.07730 A1 2.06639 0.00000 0.00000 0.00000 0.00000 2.06639 A2 2.05858 0.00000 0.00000 -0.00002 -0.00002 2.05856 A3 2.14007 0.00000 0.00000 0.00000 0.00000 2.14007 A4 1.95299 0.00000 0.00000 -0.00003 -0.00003 1.95296 A5 1.94020 0.00000 0.00000 0.00008 0.00008 1.94027 A6 1.95754 0.00000 0.00000 -0.00006 -0.00006 1.95748 A7 1.86733 0.00000 0.00000 0.00000 0.00000 1.86733 A8 1.87021 0.00000 0.00000 0.00000 0.00000 1.87021 A9 1.87065 0.00000 0.00000 0.00001 0.00001 1.87067 A10 2.18426 0.00001 0.00000 0.00010 0.00010 2.18436 A11 1.61869 -0.00003 0.00000 -0.00001 -0.00001 1.61868 A12 2.17414 0.00001 0.00000 0.00008 0.00008 2.17422 A13 2.14786 -0.00001 0.00000 -0.00005 -0.00005 2.14780 A14 2.07118 0.00000 0.00000 0.00003 0.00003 2.07121 A15 2.06406 0.00001 0.00000 0.00003 0.00003 2.06409 A16 1.94366 0.00000 0.00000 0.00000 0.00000 1.94367 A17 1.93816 0.00000 0.00000 0.00000 0.00000 1.93815 A18 1.95833 0.00000 0.00000 0.00000 0.00000 1.95833 A19 1.87482 0.00000 0.00000 0.00000 0.00000 1.87482 A20 1.88066 0.00000 0.00000 0.00000 0.00000 1.88066 A21 1.86406 0.00000 0.00000 0.00000 0.00000 1.86406 D1 -0.06040 0.00000 0.00000 0.00189 0.00189 -0.05851 D2 2.02632 0.00000 0.00000 0.00192 0.00192 2.02824 D3 -2.16284 0.00000 0.00000 0.00195 0.00195 -2.16088 D4 2.87330 0.00000 0.00000 0.00180 0.00180 2.87509 D5 -1.32316 0.00000 0.00000 0.00183 0.00183 -1.32134 D6 0.77087 0.00000 0.00000 0.00186 0.00186 0.77272 D7 2.60332 0.00000 0.00000 -0.00014 -0.00014 2.60318 D8 -1.29297 0.00000 0.00000 0.00004 0.00004 -1.29292 D9 -0.33126 0.00000 0.00000 -0.00005 -0.00005 -0.33131 D10 2.05563 0.00000 0.00000 0.00013 0.00013 2.05577 D11 -0.91422 0.00000 0.00000 0.00011 0.00011 -0.91411 D12 2.21333 0.00000 0.00000 -0.00005 -0.00005 2.21327 D13 1.47926 0.00000 0.00000 0.00031 0.00031 1.47957 D14 -1.67638 0.00000 0.00000 0.00014 0.00014 -1.67624 D15 2.64450 0.00000 0.00000 0.00017 0.00017 2.64467 D16 -1.55010 0.00000 0.00000 0.00017 0.00017 -1.54993 D17 0.53466 0.00000 0.00000 0.00017 0.00017 0.53483 D18 -0.51046 0.00000 0.00000 0.00001 0.00001 -0.51045 D19 1.57813 0.00000 0.00000 0.00001 0.00001 1.57814 D20 -2.62030 0.00000 0.00000 0.00001 0.00001 -2.62029 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:57:18 2018.