Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7244. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.42955 -0.62421 -0.03128 C 0.94198 -0.69104 -0.27807 C 1.11929 1.53087 1.68398 C 1.76737 0.30896 1.49921 C -0.29755 1.78706 0.04804 C -1.04921 0.61472 0.13192 H -1.02197 -1.54825 0.03449 H 2.82081 0.28483 1.31328 H -0.77298 2.73748 0.17283 H -2.13021 0.66758 0.32626 N 1.88404 2.78482 1.62348 H 1.52265 3.36061 0.89009 H 1.8036 3.26674 2.49599 H 1.51835 0.20812 -0.34291 H 0.75435 1.73577 -0.14108 H 1.21086 -0.60386 1.54346 H 0.06581 1.55508 1.86967 Cl 1.72413 -2.25436 -0.48277 Add virtual bond connecting atoms C3 and H15 Dist= 3.54D+00. Add virtual bond connecting atoms C4 and H14 Dist= 3.52D+00. Add virtual bond connecting atoms H16 and C2 Dist= 3.48D+00. Add virtual bond connecting atoms H17 and C5 Dist= 3.54D+00. The following ModRedundant input section has been read: B 2 4 F B 3 5 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,4) 2.2 Frozen ! ! R5 R(2,14) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.8433 estimate D2E/DX2 ! ! R7 R(2,18) 1.76 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,5) 2.1793 Frozen ! ! R10 R(3,11) 1.47 estimate D2E/DX2 ! ! R11 R(3,15) 1.8724 estimate D2E/DX2 ! ! R12 R(3,17) 1.07 estimate D2E/DX2 ! ! R13 R(4,8) 1.07 estimate D2E/DX2 ! ! R14 R(4,14) 1.8616 estimate D2E/DX2 ! ! R15 R(4,16) 1.07 estimate D2E/DX2 ! ! R16 R(5,6) 1.3951 estimate D2E/DX2 ! ! R17 R(5,9) 1.07 estimate D2E/DX2 ! ! R18 R(5,15) 1.07 estimate D2E/DX2 ! ! R19 R(5,17) 1.8719 estimate D2E/DX2 ! ! R20 R(6,10) 1.0996 estimate D2E/DX2 ! ! R21 R(11,12) 1.0 estimate D2E/DX2 ! ! R22 R(11,13) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,16) 88.0702 estimate D2E/DX2 ! ! A6 A(1,2,18) 120.0 estimate D2E/DX2 ! ! A7 A(14,2,16) 86.6496 estimate D2E/DX2 ! ! A8 A(14,2,18) 120.0 estimate D2E/DX2 ! ! A9 A(16,2,18) 95.2854 estimate D2E/DX2 ! ! A10 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A11 A(4,3,15) 93.2837 estimate D2E/DX2 ! ! A12 A(4,3,17) 120.0035 estimate D2E/DX2 ! ! A13 A(11,3,15) 88.1626 estimate D2E/DX2 ! ! A14 A(11,3,17) 120.0035 estimate D2E/DX2 ! ! A15 A(15,3,17) 88.5551 estimate D2E/DX2 ! ! A16 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 96.6803 estimate D2E/DX2 ! ! A18 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A19 A(8,4,14) 87.6231 estimate D2E/DX2 ! ! A20 A(8,4,16) 120.0 estimate D2E/DX2 ! ! A21 A(14,4,16) 85.707 estimate D2E/DX2 ! ! A22 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A23 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A24 A(6,5,17) 86.6715 estimate D2E/DX2 ! ! A25 A(9,5,15) 120.0 estimate D2E/DX2 ! ! A26 A(9,5,17) 94.7512 estimate D2E/DX2 ! ! A27 A(15,5,17) 88.5807 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A30 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4712 estimate D2E/DX2 ! ! A33 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A34 A(2,14,4) 93.303 estimate D2E/DX2 ! ! A35 A(3,15,5) 91.4082 estimate D2E/DX2 ! ! A36 A(2,16,4) 94.321 estimate D2E/DX2 ! ! A37 A(3,17,5) 91.4345 estimate D2E/DX2 ! ! D1 D(6,1,2,14) -0.0468 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 84.9637 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 179.9532 estimate D2E/DX2 ! ! D4 D(7,1,2,14) 179.948 estimate D2E/DX2 ! ! D5 D(7,1,2,16) -95.0416 estimate D2E/DX2 ! ! D6 D(7,1,2,18) -0.052 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.0055 estimate D2E/DX2 ! ! D11 D(1,2,14,4) 85.027 estimate D2E/DX2 ! ! D12 D(16,2,14,4) -0.801 estimate D2E/DX2 ! ! D13 D(18,2,14,4) -94.973 estimate D2E/DX2 ! ! D14 D(1,2,16,4) -118.8108 estimate D2E/DX2 ! ! D15 D(14,2,16,4) 1.3953 estimate D2E/DX2 ! ! D16 D(18,2,16,4) 121.2353 estimate D2E/DX2 ! ! D17 D(11,3,4,8) -0.0151 estimate D2E/DX2 ! ! D18 D(11,3,4,14) -91.127 estimate D2E/DX2 ! ! D19 D(11,3,4,16) 179.9849 estimate D2E/DX2 ! ! D20 D(15,3,4,8) 89.7577 estimate D2E/DX2 ! ! D21 D(15,3,4,14) -1.3542 estimate D2E/DX2 ! ! D22 D(15,3,4,16) -90.2423 estimate D2E/DX2 ! ! D23 D(17,3,4,8) 179.9849 estimate D2E/DX2 ! ! D24 D(17,3,4,14) 88.873 estimate D2E/DX2 ! ! D25 D(17,3,4,16) -0.0151 estimate D2E/DX2 ! ! D26 D(4,3,11,12) 120.0015 estimate D2E/DX2 ! ! D27 D(4,3,11,13) -119.9985 estimate D2E/DX2 ! ! D28 D(15,3,11,12) 27.27 estimate D2E/DX2 ! ! D29 D(15,3,11,13) 147.2701 estimate D2E/DX2 ! ! D30 D(17,3,11,12) -59.9985 estimate D2E/DX2 ! ! D31 D(17,3,11,13) 60.0015 estimate D2E/DX2 ! ! D32 D(4,3,15,5) 121.4369 estimate D2E/DX2 ! ! D33 D(11,3,15,5) -118.6203 estimate D2E/DX2 ! ! D34 D(17,3,15,5) 1.4643 estimate D2E/DX2 ! ! D35 D(4,3,17,5) -93.7947 estimate D2E/DX2 ! ! D36 D(11,3,17,5) 86.2053 estimate D2E/DX2 ! ! D37 D(15,3,17,5) -0.8369 estimate D2E/DX2 ! ! D38 D(3,4,14,2) -118.357 estimate D2E/DX2 ! ! D39 D(8,4,14,2) 121.7099 estimate D2E/DX2 ! ! D40 D(16,4,14,2) 1.3815 estimate D2E/DX2 ! ! D41 D(3,4,16,2) 94.4393 estimate D2E/DX2 ! ! D42 D(8,4,16,2) -85.5607 estimate D2E/DX2 ! ! D43 D(14,4,16,2) -0.8028 estimate D2E/DX2 ! ! D44 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D45 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D46 D(15,5,6,1) -0.025 estimate D2E/DX2 ! ! D47 D(15,5,6,10) -179.9993 estimate D2E/DX2 ! ! D48 D(17,5,6,1) -86.4573 estimate D2E/DX2 ! ! D49 D(17,5,6,10) 93.5684 estimate D2E/DX2 ! ! D50 D(6,5,15,3) -86.1697 estimate D2E/DX2 ! ! D51 D(9,5,15,3) 93.8303 estimate D2E/DX2 ! ! D52 D(17,5,15,3) -0.8369 estimate D2E/DX2 ! ! D53 D(6,5,17,3) 121.6262 estimate D2E/DX2 ! ! D54 D(9,5,17,3) -118.5234 estimate D2E/DX2 ! ! D55 D(15,5,17,3) 1.4646 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 108 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429549 -0.624211 -0.031275 2 6 0 0.941981 -0.691045 -0.278075 3 6 0 1.119291 1.530871 1.683975 4 6 0 1.767367 0.308957 1.499208 5 6 0 -0.297554 1.787059 0.048038 6 6 0 -1.049208 0.614715 0.131916 7 1 0 -1.021973 -1.548252 0.034491 8 1 0 2.820813 0.284826 1.313277 9 1 0 -0.772978 2.737480 0.172828 10 1 0 -2.130210 0.667581 0.326261 11 7 0 1.884044 2.784822 1.623478 12 1 0 1.522649 3.360610 0.890087 13 1 0 1.803596 3.266745 2.495991 14 1 0 1.518349 0.208120 -0.342907 15 1 0 0.754350 1.735767 -0.141082 16 1 0 1.210861 -0.603864 1.543461 17 1 0 0.065805 1.555081 1.869669 18 17 0 1.724129 -2.254357 -0.482773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 3.159963 2.969510 0.000000 4 C 2.835423 2.200000 1.395427 0.000000 5 C 2.416183 2.789946 2.179305 2.924821 0.000000 6 C 1.394829 2.416183 2.819684 3.145803 1.395138 7 H 1.099610 2.165553 4.097171 3.657190 3.413102 8 H 3.633046 2.648534 2.141313 1.070000 3.685342 9 H 3.385346 3.859946 2.705578 3.756376 1.070000 10 H 2.165365 3.413128 3.626005 4.086015 2.165471 11 N 4.439868 4.072473 1.470000 2.481726 2.870002 12 H 4.531973 4.256487 2.034920 3.121458 2.549166 13 H 5.149131 4.909370 2.034920 3.121441 3.549193 14 H 2.141073 1.070000 2.452992 1.861603 2.437907 15 H 2.642569 2.437906 1.872431 2.398445 1.070000 16 H 2.274017 1.843337 2.141313 1.070000 3.198143 17 H 2.933987 3.228865 1.070000 2.141350 1.871947 18 Cl 2.738531 1.760000 4.403246 3.240478 4.549946 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 4.059742 4.445500 0.000000 9 H 2.141053 4.295187 4.497940 0.000000 10 H 1.099604 2.494641 5.062936 2.479940 0.000000 11 N 3.941838 5.453929 2.687701 3.027605 4.720139 12 H 3.837865 5.595004 3.365229 2.484483 4.573148 13 H 4.556380 6.101394 3.365320 3.509407 5.190203 14 H 2.642560 3.111351 2.108374 3.451640 3.737762 15 H 2.141053 3.737770 2.913873 1.853294 3.111289 16 H 2.930070 2.855592 1.853294 4.120538 3.776361 17 H 2.268773 3.765875 3.084346 2.231792 2.827056 18 Cl 4.037427 2.882226 3.297872 5.619946 4.903895 11 12 13 14 15 11 N 0.000000 12 H 1.000000 0.000000 13 H 1.000000 1.632993 0.000000 14 H 3.261870 3.385038 4.182809 0.000000 15 H 2.343159 2.072126 3.224742 1.719922 0.000000 16 H 3.455831 4.030032 4.029920 2.076596 2.918897 17 H 2.208815 2.518315 2.518330 2.969795 2.133040 18 Cl 5.463990 5.783873 6.273907 2.475015 4.120474 16 17 18 16 H 0.000000 17 H 2.465483 0.000000 18 Cl 2.663305 4.774499 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.761460 1.342760 0.313169 2 6 0 -1.042038 0.129732 -0.316363 3 6 0 1.719304 -0.606539 0.490412 4 6 0 0.460517 -1.201486 0.583741 5 6 0 1.485974 1.281978 -0.571866 6 6 0 0.502470 1.918731 0.185547 7 1 0 -1.536787 1.844736 0.909852 8 1 0 0.271511 -2.133381 0.093079 9 1 0 2.455434 1.724016 -0.670096 10 1 0 0.723724 2.874871 0.681503 11 7 0 2.785686 -1.260363 -0.281756 12 1 0 3.081948 -0.654554 -1.020150 13 1 0 3.560279 -1.456540 0.319509 14 1 0 -0.287881 -0.358351 -0.897673 15 1 0 1.270811 0.351582 -1.054534 16 1 0 -0.315702 -0.725791 1.145966 17 1 0 1.908300 0.325475 0.980850 18 17 0 -2.636473 -0.597681 -0.154344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6932364 1.0157408 0.7899231 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9867736644 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.161711258959 A.U. after 19 cycles NFock= 18 Conv=0.81D-08 -V/T= 1.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17254 -1.09564 -0.99051 -0.95329 -0.91975 Alpha occ. eigenvalues -- -0.81909 -0.75752 -0.67409 -0.65190 -0.63059 Alpha occ. eigenvalues -- -0.62185 -0.57489 -0.53928 -0.53304 -0.50410 Alpha occ. eigenvalues -- -0.48631 -0.47635 -0.45617 -0.41985 -0.40667 Alpha occ. eigenvalues -- -0.36441 -0.35192 -0.32941 Alpha virt. eigenvalues -- -0.02184 0.01421 0.02682 0.05896 0.11535 Alpha virt. eigenvalues -- 0.15565 0.16326 0.18041 0.18266 0.18762 Alpha virt. eigenvalues -- 0.19792 0.20157 0.20768 0.21307 0.21619 Alpha virt. eigenvalues -- 0.22361 0.22690 0.23884 0.24799 3.24037 Alpha virt. eigenvalues -- 3.24089 3.24181 3.25807 3.25820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.065652 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.032721 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.370191 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115470 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850383 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849831 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.518506 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786861 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 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 0.781731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.803425 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.822438 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821211 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852056 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.101278 Mulliken charges: 1 1 C -0.222190 2 C -0.065652 3 C -0.032721 4 C -0.370191 5 C -0.349425 6 C -0.115470 7 H 0.170621 8 H 0.172745 9 H 0.149617 10 H 0.150169 11 N -0.518506 12 H 0.213139 13 H 0.218269 14 H 0.196575 15 H 0.177562 16 H 0.178789 17 H 0.147944 18 Cl -0.101278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051568 2 C 0.130923 3 C 0.115224 4 C -0.018656 5 C -0.022245 6 C 0.034699 11 N -0.087099 18 Cl -0.101278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2383 Y= 2.0526 Z= 0.5897 Tot= 3.0937 N-N= 2.279867736644D+02 E-N=-3.989999653143D+02 KE=-2.719184507500D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045422835 -0.047645356 -0.021696211 2 6 -0.055207288 -0.034370212 -0.021759549 3 6 0.053494733 -0.040105605 0.025386587 4 6 -0.009570484 0.062975519 0.038920057 5 6 -0.056970665 -0.033319459 -0.018922084 6 6 -0.003592722 0.063515918 -0.009935702 7 1 0.002175138 0.003595159 -0.000173585 8 1 0.006334046 -0.003668320 0.002404149 9 1 0.001107023 0.005331208 -0.002691254 10 1 0.004971754 -0.001142803 -0.001065102 11 7 0.003328459 -0.020331468 0.004019117 12 1 -0.000989439 0.010520346 -0.004544401 13 1 0.000286939 0.006669977 0.007245399 14 1 0.016175174 0.002159928 -0.031224436 15 1 0.001886744 0.009996745 -0.034109718 16 1 0.007500096 -0.007990574 0.034359299 17 1 -0.007168069 0.003588536 0.033243009 18 17 -0.009184275 0.020220462 0.000544425 ------------------------------------------------------------------- Cartesian Forces: Max 0.063515918 RMS 0.025580737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040423198 RMS 0.010181035 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.01368 0.02034 0.02154 0.02155 Eigenvalues --- 0.02516 0.02976 0.03350 0.03886 0.04106 Eigenvalues --- 0.04248 0.04707 0.04869 0.06613 0.07269 Eigenvalues --- 0.07779 0.08346 0.08556 0.09259 0.09902 Eigenvalues --- 0.10717 0.11928 0.12137 0.15594 0.15700 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19791 Eigenvalues --- 0.29539 0.31147 0.32434 0.32692 0.33187 Eigenvalues --- 0.33725 0.33726 0.35740 0.37230 0.37230 Eigenvalues --- 0.40811 0.42698 0.46413 0.46459 0.47688 Eigenvalues --- 0.476881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62815765D-02 EMin= 7.65814496D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.04327730 RMS(Int)= 0.00188678 Iteration 2 RMS(Cart)= 0.00172945 RMS(Int)= 0.00082771 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00082770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082770 Iteration 1 RMS(Cart)= 0.00008507 RMS(Int)= 0.00008651 Iteration 2 RMS(Cart)= 0.00004571 RMS(Int)= 0.00009665 Iteration 3 RMS(Cart)= 0.00002463 RMS(Int)= 0.00010895 Iteration 4 RMS(Cart)= 0.00001331 RMS(Int)= 0.00011692 Iteration 5 RMS(Cart)= 0.00000722 RMS(Int)= 0.00012152 Iteration 6 RMS(Cart)= 0.00000393 RMS(Int)= 0.00012408 Iteration 7 RMS(Cart)= 0.00000215 RMS(Int)= 0.00012549 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00012626 Iteration 9 RMS(Cart)= 0.00000065 RMS(Int)= 0.00012668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03464 0.00000 -0.06030 -0.06013 2.57634 R2 2.63584 0.04042 0.00000 0.07215 0.07230 2.70815 R3 2.07796 -0.00420 0.00000 -0.00983 -0.00983 2.06813 R4 4.15740 0.02746 0.00000 0.00000 0.00000 4.15740 R5 2.02201 0.01307 0.00000 0.01001 0.01024 2.03225 R6 3.48340 0.02675 0.00000 0.10740 0.10868 3.59209 R7 3.32592 -0.02211 0.00000 -0.05823 -0.05823 3.26769 R8 2.63697 -0.03470 0.00000 -0.06229 -0.06243 2.57454 R9 4.11829 0.03101 0.00000 0.00000 -0.00001 4.11829 R10 2.77790 -0.00159 0.00000 -0.00353 -0.00353 2.77437 R11 3.53838 0.02472 0.00000 0.09547 0.09660 3.63498 R12 2.02201 0.01668 0.00000 0.01710 0.01753 2.03954 R13 2.02201 0.00590 0.00000 0.01262 0.01262 2.03463 R14 3.51792 0.02163 0.00000 0.07821 0.07829 3.59621 R15 2.02201 0.01005 0.00000 -0.00034 -0.00001 2.02199 R16 2.63643 -0.03152 0.00000 -0.05349 -0.05351 2.58292 R17 2.02201 0.00393 0.00000 0.00840 0.00840 2.03041 R18 2.02201 0.01172 0.00000 0.00286 0.00351 2.02551 R19 3.53747 0.02557 0.00000 0.08016 0.08070 3.61817 R20 2.07795 -0.00513 0.00000 -0.01200 -0.01200 2.06595 R21 1.88973 0.00975 0.00000 0.01660 0.01660 1.90632 R22 1.88973 0.00951 0.00000 0.01620 0.01620 1.90592 A1 2.09437 -0.00278 0.00000 0.00256 0.00164 2.09601 A2 2.09435 0.00151 0.00000 -0.00072 -0.00070 2.09364 A3 2.09447 0.00126 0.00000 -0.00184 -0.00184 2.09263 A4 2.09440 0.00671 0.00000 0.04324 0.04102 2.13542 A5 1.53711 0.00655 0.00000 0.04385 0.04298 1.58009 A6 2.09440 -0.00180 0.00000 -0.00991 -0.01098 2.08342 A7 1.51232 -0.00174 0.00000 0.04067 0.03918 1.55150 A8 2.09440 -0.00491 0.00000 -0.03333 -0.03461 2.05978 A9 1.66304 0.00130 0.00000 0.00821 0.00913 1.67218 A10 2.09427 -0.00493 0.00000 -0.02384 -0.02483 2.06944 A11 1.62811 0.00341 0.00000 0.02819 0.02834 1.65645 A12 2.09446 0.00215 0.00000 0.00849 0.00648 2.10093 A13 1.53873 0.00287 0.00000 0.02172 0.02258 1.56131 A14 2.09446 0.00277 0.00000 0.01535 0.01354 2.10799 A15 1.54558 -0.00147 0.00000 0.04191 0.04089 1.58647 A16 2.09440 0.00305 0.00000 0.01515 0.01453 2.10892 A17 1.68739 0.00486 0.00000 0.03657 0.03641 1.72380 A18 2.09440 0.00094 0.00000 0.00235 0.00011 2.09450 A19 1.52931 -0.00193 0.00000 -0.01273 -0.01273 1.51658 A20 2.09440 -0.00399 0.00000 -0.01751 -0.01852 2.07588 A21 1.49587 0.00156 0.00000 0.05680 0.05637 1.55224 A22 2.09440 0.00395 0.00000 0.01574 0.01404 2.10843 A23 2.09440 -0.00061 0.00000 0.00657 0.00275 2.09715 A24 1.51270 0.00700 0.00000 0.05983 0.05851 1.57122 A25 2.09440 -0.00334 0.00000 -0.02231 -0.02388 2.07051 A26 1.65372 0.00074 0.00000 -0.00048 -0.00009 1.65363 A27 1.54602 -0.00055 0.00000 0.05323 0.05283 1.59886 A28 2.09440 0.00091 0.00000 0.01783 0.01676 2.11115 A29 2.09453 -0.00139 0.00000 -0.01308 -0.01292 2.08161 A30 2.09426 0.00048 0.00000 -0.00473 -0.00459 2.08966 A31 1.91063 0.00849 0.00000 0.03955 0.03932 1.94995 A32 1.91063 0.00242 0.00000 0.01254 0.01230 1.92294 A33 1.91063 -0.00466 0.00000 -0.01721 -0.01765 1.89299 A34 1.62844 0.00092 0.00000 -0.04316 -0.04252 1.58593 A35 1.59537 0.00200 0.00000 -0.04873 -0.04872 1.54665 A36 1.64621 -0.00086 0.00000 -0.05549 -0.05528 1.59093 A37 1.59583 0.00010 0.00000 -0.04527 -0.04473 1.55111 D1 -0.00082 -0.00793 0.00000 -0.11756 -0.11823 -0.11905 D2 1.48290 -0.00670 0.00000 -0.04857 -0.04810 1.43479 D3 3.14078 -0.00144 0.00000 -0.01397 -0.01352 3.12726 D4 3.14068 -0.00384 0.00000 -0.07177 -0.07263 3.06805 D5 -1.65879 -0.00260 0.00000 -0.00278 -0.00250 -1.66129 D6 -0.00091 0.00265 0.00000 0.03182 0.03208 0.03117 D7 0.00026 0.00019 0.00000 0.00258 0.00214 0.00240 D8 3.14140 0.00412 0.00000 0.04472 0.04440 -3.09738 D9 -3.14124 -0.00391 0.00000 -0.04321 -0.04343 3.09851 D10 -0.00010 0.00002 0.00000 -0.00107 -0.00117 -0.00127 D11 1.48400 0.00334 0.00000 0.04604 0.04746 1.53146 D12 -0.01398 -0.00256 0.00000 -0.02414 -0.02413 -0.03811 D13 -1.65759 -0.00315 0.00000 -0.05754 -0.05590 -1.71349 D14 -2.07364 -0.00180 0.00000 0.00593 0.00612 -2.06752 D15 0.02435 0.00449 0.00000 0.04256 0.04347 0.06783 D16 2.11596 -0.00059 0.00000 0.01194 0.01227 2.12823 D17 -0.00026 -0.00135 0.00000 -0.01397 -0.01317 -0.01344 D18 -1.59047 -0.00232 0.00000 -0.02233 -0.02195 -1.61242 D19 3.14133 -0.00702 0.00000 -0.10948 -0.10878 3.03254 D20 1.56657 0.00366 0.00000 0.02609 0.02671 1.59328 D21 -0.02364 0.00269 0.00000 0.01773 0.01793 -0.00570 D22 -1.57503 -0.00201 0.00000 -0.06942 -0.06890 -1.64392 D23 3.14133 0.00406 0.00000 0.09134 0.09136 -3.05050 D24 1.55113 0.00310 0.00000 0.08298 0.08257 1.63370 D25 -0.00026 -0.00161 0.00000 -0.00417 -0.00426 -0.00452 D26 2.09442 0.00367 0.00000 0.05434 0.05395 2.14837 D27 -2.09437 0.00464 0.00000 0.06516 0.06501 -2.02936 D28 0.47595 -0.00194 0.00000 0.00916 0.00925 0.48520 D29 2.57035 -0.00097 0.00000 0.01998 0.02030 2.59065 D30 -1.04717 -0.00174 0.00000 -0.05097 -0.05101 -1.09819 D31 1.04722 -0.00077 0.00000 -0.04014 -0.03996 1.00727 D32 2.11947 -0.00095 0.00000 -0.02775 -0.02843 2.09104 D33 -2.07032 -0.00576 0.00000 -0.05070 -0.05128 -2.12160 D34 0.02556 -0.00304 0.00000 -0.03853 -0.03924 -0.01368 D35 -1.63703 -0.00134 0.00000 -0.03444 -0.03468 -1.67171 D36 1.50457 0.00407 0.00000 0.07087 0.07218 1.57674 D37 -0.01461 0.00176 0.00000 0.02233 0.02226 0.00766 D38 -2.06572 0.00348 0.00000 0.03546 0.03533 -2.03039 D39 2.12424 0.00053 0.00000 0.02090 0.02144 2.14568 D40 0.02411 0.00448 0.00000 0.04234 0.04363 0.06774 D41 1.64828 0.00391 0.00000 0.05051 0.05028 1.69856 D42 -1.49332 -0.00176 0.00000 -0.04500 -0.04353 -1.53685 D43 -0.01401 -0.00258 0.00000 -0.02422 -0.02430 -0.03831 D44 3.14116 0.00103 0.00000 0.00359 0.00342 -3.13861 D45 0.00001 -0.00290 0.00000 -0.03854 -0.03903 -0.03902 D46 -0.00044 0.00931 0.00000 0.13296 0.13285 0.13241 D47 -3.14158 0.00539 0.00000 0.09083 0.09040 -3.05118 D48 -1.50897 0.00581 0.00000 0.03708 0.03788 -1.47109 D49 1.63308 0.00189 0.00000 -0.00505 -0.00457 1.62851 D50 -1.50395 -0.00610 0.00000 -0.07746 -0.07594 -1.57988 D51 1.63765 0.00218 0.00000 0.05190 0.05071 1.68835 D52 -0.01461 0.00172 0.00000 0.02223 0.02232 0.00771 D53 2.12278 -0.00406 0.00000 -0.03992 -0.03913 2.08365 D54 -2.06862 0.00033 0.00000 -0.02038 -0.02039 -2.08902 D55 0.02556 -0.00305 0.00000 -0.03843 -0.03931 -0.01375 Item Value Threshold Converged? Maximum Force 0.038332 0.000450 NO RMS Force 0.008547 0.000300 NO Maximum Displacement 0.156554 0.001800 NO RMS Displacement 0.043389 0.001200 NO Predicted change in Energy=-2.216347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414101 -0.650451 -0.072641 2 6 0 0.935391 -0.709899 -0.257130 3 6 0 1.118990 1.536935 1.665278 4 6 0 1.753987 0.344118 1.491855 5 6 0 -0.345129 1.781074 0.069623 6 6 0 -1.061333 0.617184 0.094498 7 1 0 -0.998232 -1.573772 -0.009422 8 1 0 2.815197 0.304586 1.314359 9 1 0 -0.832591 2.729945 0.197923 10 1 0 -2.137776 0.646941 0.283147 11 7 0 1.915760 2.769295 1.622152 12 1 0 1.577119 3.408454 0.918987 13 1 0 1.886441 3.233975 2.516818 14 1 0 1.537279 0.171221 -0.390876 15 1 0 0.693180 1.768838 -0.196160 16 1 0 1.215648 -0.571957 1.617879 17 1 0 0.071994 1.565013 1.925754 18 17 0 1.699941 -2.250594 -0.435475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363341 0.000000 3 C 3.186751 2.962705 0.000000 4 C 2.852616 2.200000 1.362390 0.000000 5 C 2.436660 2.819831 2.179303 2.914425 0.000000 6 C 1.433089 2.423159 2.840264 3.154869 1.366824 7 H 1.094408 2.132261 4.118707 3.675166 3.418740 8 H 3.642009 2.651872 2.125781 1.076677 3.703653 9 H 3.416931 3.894273 2.717548 3.749242 1.074447 10 H 2.186520 3.402539 3.648137 4.086380 2.132003 11 N 4.471603 4.074016 1.468133 2.434056 2.915226 12 H 4.628498 4.330808 2.066257 3.122437 2.657973 13 H 5.204474 4.914613 2.047937 3.069098 3.616571 14 H 2.141098 1.075420 2.503579 1.903033 2.519354 15 H 2.663510 2.491289 1.923550 2.450415 1.071856 16 H 2.349489 1.900850 2.111638 1.069993 3.220229 17 H 3.022938 3.268893 1.079276 2.123195 1.914653 18 Cl 2.676057 1.729186 4.369902 3.232654 4.548822 6 7 8 9 10 6 C 0.000000 7 H 2.194327 0.000000 8 H 4.075937 4.452288 0.000000 9 H 2.127623 4.311891 4.520525 0.000000 10 H 1.093254 2.513110 5.070755 2.459609 0.000000 11 N 3.978491 5.478651 2.641687 3.095707 4.767439 12 H 3.928409 5.684800 3.364989 2.605189 4.672333 13 H 4.626510 6.149606 3.299971 3.608940 5.279806 14 H 2.680906 3.101503 2.135109 3.536953 3.766517 15 H 2.118751 3.750838 2.988086 1.845807 3.082645 16 H 2.986535 2.924553 1.849056 4.136921 3.809551 17 H 2.352937 3.839566 3.080202 2.271726 2.902430 18 Cl 4.016175 2.814205 3.291604 5.623227 4.862119 11 12 13 14 15 11 N 0.000000 12 H 1.008782 0.000000 13 H 1.008571 1.636822 0.000000 14 H 3.308401 3.492422 4.237577 0.000000 15 H 2.408708 2.171000 3.306168 1.817361 0.000000 16 H 3.413816 4.057436 3.967766 2.165839 3.007164 17 H 2.223048 2.584039 2.535154 3.075142 2.220346 18 Cl 5.429520 5.820178 6.231477 2.427681 4.150503 16 17 18 16 H 0.000000 17 H 2.443231 0.000000 18 Cl 2.696039 4.773309 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.819995 1.325547 0.279179 2 6 0 -1.051727 0.115858 -0.305331 3 6 0 1.717713 -0.592181 0.473453 4 6 0 0.496270 -1.190326 0.553499 5 6 0 1.482451 1.334066 -0.518304 6 6 0 0.469581 1.941045 0.170084 7 1 0 -1.606395 1.807429 0.868325 8 1 0 0.308942 -2.130319 0.063034 9 1 0 2.449148 1.796520 -0.596209 10 1 0 0.653130 2.891117 0.678882 11 7 0 2.780944 -1.265348 -0.282721 12 1 0 3.145669 -0.678227 -1.017504 13 1 0 3.540018 -1.515934 0.332282 14 1 0 -0.331586 -0.361069 -0.946008 15 1 0 1.290189 0.446704 -1.087952 16 1 0 -0.264271 -0.772293 1.179368 17 1 0 1.923450 0.305928 1.035512 18 17 0 -2.608274 -0.619793 -0.143892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6707125 1.0270378 0.7907422 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8322764223 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.002220 0.000504 -0.005279 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.137899608716 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009860178 -0.015203864 -0.008496804 2 6 -0.031893195 -0.021325429 -0.030031533 3 6 0.036733105 -0.011622708 0.031575848 4 6 0.005309792 0.032180394 0.036099217 5 6 -0.040372824 -0.014894751 -0.028342617 6 6 -0.002879642 0.020968561 -0.005353901 7 1 -0.001894431 0.003259413 0.000184772 8 1 0.003847558 -0.003457993 0.000285788 9 1 0.001721658 0.004020242 -0.000380620 10 1 0.001568805 -0.003370522 -0.000471513 11 7 0.001181380 -0.009220344 0.000835455 12 1 -0.001559431 0.003837794 -0.001239629 13 1 -0.000234103 0.002655994 0.003663122 14 1 0.012218702 0.002379432 -0.023896473 15 1 0.002623616 0.009847231 -0.025364500 16 1 0.006142452 -0.008295876 0.026223341 17 1 -0.003615690 0.005339203 0.025319082 18 17 0.001242071 0.002903222 -0.000609035 ------------------------------------------------------------------- Cartesian Forces: Max 0.040372824 RMS 0.016052972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026646846 RMS 0.006207513 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.38D-02 DEPred=-2.22D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 5.0454D-01 1.4390D+00 Trust test= 1.07D+00 RLast= 4.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01393 0.02151 0.02156 0.02184 Eigenvalues --- 0.02506 0.03017 0.03438 0.03619 0.04039 Eigenvalues --- 0.04100 0.04682 0.04784 0.06308 0.07175 Eigenvalues --- 0.07792 0.07962 0.08339 0.09023 0.09274 Eigenvalues --- 0.10281 0.11761 0.12083 0.15498 0.15685 Eigenvalues --- 0.15871 0.15979 0.16000 0.16428 0.19689 Eigenvalues --- 0.30301 0.31341 0.32615 0.32852 0.33186 Eigenvalues --- 0.33726 0.33762 0.35709 0.37090 0.37230 Eigenvalues --- 0.41172 0.42618 0.45842 0.47541 0.47687 Eigenvalues --- 0.517851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24664902D-02 EMin= 7.66039852D-03 Quartic linear search produced a step of 0.93724. Iteration 1 RMS(Cart)= 0.05284861 RMS(Int)= 0.00431888 Iteration 2 RMS(Cart)= 0.00307409 RMS(Int)= 0.00264920 Iteration 3 RMS(Cart)= 0.00001088 RMS(Int)= 0.00264917 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00264917 Iteration 1 RMS(Cart)= 0.00038912 RMS(Int)= 0.00039345 Iteration 2 RMS(Cart)= 0.00020748 RMS(Int)= 0.00043965 Iteration 3 RMS(Cart)= 0.00011081 RMS(Int)= 0.00049518 Iteration 4 RMS(Cart)= 0.00005930 RMS(Int)= 0.00053084 Iteration 5 RMS(Cart)= 0.00003181 RMS(Int)= 0.00055124 Iteration 6 RMS(Cart)= 0.00001711 RMS(Int)= 0.00056248 Iteration 7 RMS(Cart)= 0.00000923 RMS(Int)= 0.00056859 Iteration 8 RMS(Cart)= 0.00000500 RMS(Int)= 0.00057188 Iteration 9 RMS(Cart)= 0.00000272 RMS(Int)= 0.00057366 Iteration 10 RMS(Cart)= 0.00000148 RMS(Int)= 0.00057462 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00057513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57634 -0.00364 -0.05636 0.03250 -0.02368 2.55266 R2 2.70815 0.01266 0.06776 -0.01518 0.05232 2.76046 R3 2.06813 -0.00173 -0.00921 -0.00088 -0.01010 2.05803 R4 4.15740 0.02458 0.00000 0.00000 0.00000 4.15740 R5 2.03225 0.01161 0.00960 0.01197 0.02313 2.05538 R6 3.59209 0.02344 0.10186 0.10964 0.21490 3.80698 R7 3.26769 -0.00197 -0.05458 0.03764 -0.01694 3.25075 R8 2.57454 -0.00374 -0.05851 0.04160 -0.01665 2.55789 R9 4.11829 0.02665 0.00000 0.00000 0.00000 4.11828 R10 2.77437 -0.00272 -0.00331 -0.01062 -0.01393 2.76044 R11 3.63498 0.02149 0.09054 0.10035 0.19532 3.83030 R12 2.03954 0.01153 0.01643 0.00484 0.02276 2.06229 R13 2.03463 0.00387 0.01183 0.00810 0.01993 2.05455 R14 3.59621 0.01924 0.07338 0.08741 0.16353 3.75974 R15 2.02199 0.00954 -0.00001 0.00649 0.00823 2.03022 R16 2.58292 -0.00744 -0.05015 0.01213 -0.03846 2.54446 R17 2.03041 0.00272 0.00788 0.00609 0.01397 2.04438 R18 2.02551 0.01048 0.00329 0.00654 0.01289 2.03840 R19 3.61817 0.02242 0.07564 0.09415 0.17343 3.79160 R20 2.06595 -0.00172 -0.01125 0.00099 -0.01026 2.05569 R21 1.90632 0.00382 0.01555 0.00089 0.01644 1.92277 R22 1.90592 0.00448 0.01518 0.00371 0.01889 1.92481 A1 2.09601 0.00075 0.00154 0.00777 0.00718 2.10319 A2 2.09364 0.00309 -0.00066 0.03297 0.03224 2.12588 A3 2.09263 -0.00391 -0.00172 -0.04127 -0.04286 2.04977 A4 2.13542 0.00204 0.03845 0.01033 0.04257 2.17799 A5 1.58009 0.00436 0.04028 0.01241 0.05019 1.63028 A6 2.08342 0.00225 -0.01029 0.02354 0.01013 2.09355 A7 1.55150 -0.00179 0.03672 0.04394 0.07493 1.62643 A8 2.05978 -0.00454 -0.03244 -0.03795 -0.07334 1.98645 A9 1.67218 -0.00016 0.00856 -0.01729 -0.00583 1.66634 A10 2.06944 0.00018 -0.02327 0.00824 -0.01808 2.05137 A11 1.65645 0.00145 0.02656 0.00702 0.03375 1.69020 A12 2.10093 0.00063 0.00607 0.02161 0.02264 2.12357 A13 1.56131 0.00134 0.02116 -0.02163 0.00294 1.56425 A14 2.10799 -0.00098 0.01269 -0.03351 -0.02565 2.08234 A15 1.58647 -0.00120 0.03832 0.04687 0.08091 1.66738 A16 2.10892 0.00326 0.01361 0.00846 0.01967 2.12859 A17 1.72380 0.00167 0.03412 0.00496 0.03840 1.76220 A18 2.09450 -0.00001 0.00010 0.02179 0.01610 2.11061 A19 1.51658 -0.00145 -0.01194 -0.02764 -0.03791 1.47866 A20 2.07588 -0.00338 -0.01736 -0.03377 -0.05365 2.02223 A21 1.55224 0.00081 0.05283 0.05639 0.10582 1.65806 A22 2.10843 0.00286 0.01315 0.01291 0.02139 2.12982 A23 2.09715 0.00021 0.00258 0.01558 0.00831 2.10546 A24 1.57122 0.00523 0.05484 0.02129 0.07287 1.64408 A25 2.07051 -0.00347 -0.02238 -0.03396 -0.05977 2.01075 A26 1.65363 -0.00070 -0.00009 -0.02717 -0.02520 1.62843 A27 1.59886 -0.00145 0.04952 0.04992 0.09624 1.69510 A28 2.11115 0.00173 0.01571 0.00218 0.01520 2.12635 A29 2.08161 -0.00439 -0.01211 -0.03482 -0.04631 2.03530 A30 2.08966 0.00260 -0.00430 0.03230 0.02838 2.11804 A31 1.94995 0.00136 0.03685 -0.02705 0.00960 1.95955 A32 1.92294 0.00021 0.01153 -0.01463 -0.00332 1.91962 A33 1.89299 -0.00131 -0.01654 -0.00766 -0.02460 1.86839 A34 1.58593 0.00112 -0.03985 -0.04680 -0.08483 1.50110 A35 1.54665 0.00168 -0.04567 -0.05061 -0.09564 1.45101 A36 1.59093 -0.00040 -0.05181 -0.05672 -0.10634 1.48459 A37 1.55111 0.00092 -0.04192 -0.04695 -0.08724 1.46387 D1 -0.11905 -0.00369 -0.11081 -0.05776 -0.16901 -0.28805 D2 1.43479 -0.00305 -0.04508 0.00210 -0.04263 1.39217 D3 3.12726 -0.00059 -0.01267 -0.00889 -0.01917 3.10809 D4 3.06805 -0.00177 -0.06807 -0.04319 -0.11193 2.95613 D5 -1.66129 -0.00113 -0.00235 0.01666 0.01445 -1.64684 D6 0.03117 0.00133 0.03007 0.00567 0.03791 0.06908 D7 0.00240 0.00036 0.00201 0.00874 0.00984 0.01224 D8 -3.09738 0.00194 0.04161 0.01745 0.05654 -3.04085 D9 3.09851 -0.00138 -0.04070 -0.00387 -0.04291 3.05561 D10 -0.00127 0.00020 -0.00110 0.00484 0.00379 0.00252 D11 1.53146 0.00210 0.04448 0.01931 0.06772 1.59918 D12 -0.03811 -0.00188 -0.02262 -0.02301 -0.04492 -0.08304 D13 -1.71349 -0.00058 -0.05239 -0.02545 -0.06972 -1.78321 D14 -2.06752 0.00143 0.00573 0.03232 0.03758 -2.02994 D15 0.06783 0.00340 0.04075 0.04239 0.08658 0.15441 D16 2.12823 -0.00136 0.01150 0.00828 0.02118 2.14941 D17 -0.01344 -0.00074 -0.01235 0.00081 -0.01047 -0.02391 D18 -1.61242 -0.00060 -0.02058 0.02892 0.00728 -1.60514 D19 3.03254 -0.00254 -0.10196 -0.04425 -0.14669 2.88585 D20 1.59328 0.00160 0.02504 -0.01921 0.00874 1.60202 D21 -0.00570 0.00174 0.01681 0.00890 0.02649 0.02079 D22 -1.64392 -0.00020 -0.06457 -0.06427 -0.12748 -1.77140 D23 -3.05050 0.00114 0.08562 0.04234 0.12939 -2.92111 D24 1.63370 0.00128 0.07739 0.07045 0.14715 1.78085 D25 -0.00452 -0.00066 -0.00399 -0.00272 -0.00682 -0.01134 D26 2.14837 0.00206 0.05057 0.04284 0.09239 2.24076 D27 -2.02936 0.00145 0.06093 0.00526 0.06539 -1.96397 D28 0.48520 -0.00033 0.00867 0.04631 0.05347 0.53867 D29 2.59065 -0.00094 0.01903 0.00873 0.02647 2.61712 D30 -1.09819 0.00028 -0.04781 0.00456 -0.04106 -1.13925 D31 1.00727 -0.00033 -0.03745 -0.03301 -0.06806 0.93921 D32 2.09104 -0.00251 -0.02665 -0.02282 -0.05018 2.04086 D33 -2.12160 -0.00216 -0.04807 -0.01629 -0.06649 -2.18809 D34 -0.01368 -0.00312 -0.03677 -0.05015 -0.09015 -0.10383 D35 -1.67171 0.00071 -0.03250 -0.00970 -0.04517 -1.71688 D36 1.57674 0.00256 0.06765 0.03014 0.09658 1.67333 D37 0.00766 0.00174 0.02087 0.02789 0.04801 0.05567 D38 -2.03039 0.00323 0.03311 0.01088 0.04271 -1.98767 D39 2.14568 0.00010 0.02010 0.00625 0.02801 2.17369 D40 0.06774 0.00347 0.04089 0.04277 0.08877 0.15652 D41 1.69856 0.00048 0.04712 0.01708 0.06650 1.76506 D42 -1.53685 -0.00092 -0.04080 -0.02489 -0.05806 -1.59490 D43 -0.03831 -0.00193 -0.02277 -0.02320 -0.04606 -0.08437 D44 -3.13861 0.00035 0.00321 0.00392 0.00559 -3.13302 D45 -0.03902 -0.00140 -0.03658 -0.00642 -0.04509 -0.08410 D46 0.13241 0.00420 0.12451 0.05616 0.17954 0.31196 D47 -3.05118 0.00245 0.08473 0.04582 0.12887 -2.92231 D48 -1.47109 0.00283 0.03550 -0.01425 0.02317 -1.44792 D49 1.62851 0.00108 -0.00428 -0.02460 -0.02751 1.60100 D50 -1.57988 -0.00346 -0.07117 -0.02615 -0.09478 -1.67466 D51 1.68835 -0.00016 0.04752 0.02161 0.06230 1.75066 D52 0.00771 0.00175 0.02092 0.02810 0.04886 0.05658 D53 2.08365 -0.00277 -0.03668 -0.03329 -0.06629 2.01736 D54 -2.08902 0.00058 -0.01911 -0.01962 -0.03925 -2.12826 D55 -0.01375 -0.00313 -0.03684 -0.05042 -0.09132 -0.10507 Item Value Threshold Converged? Maximum Force 0.010991 0.000450 NO RMS Force 0.003787 0.000300 NO Maximum Displacement 0.234908 0.001800 NO RMS Displacement 0.052939 0.001200 NO Predicted change in Energy=-1.561856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406116 -0.664599 -0.119655 2 6 0 0.937557 -0.731125 -0.241321 3 6 0 1.114706 1.550245 1.653244 4 6 0 1.739491 0.360315 1.492362 5 6 0 -0.383335 1.780447 0.087282 6 6 0 -1.071924 0.623814 0.055138 7 1 0 -1.021442 -1.560692 -0.052924 8 1 0 2.809821 0.291759 1.314195 9 1 0 -0.872319 2.735684 0.224349 10 1 0 -2.142999 0.597293 0.243448 11 7 0 1.937656 2.756357 1.609940 12 1 0 1.575487 3.447096 0.956498 13 1 0 1.959016 3.196392 2.528302 14 1 0 1.582027 0.113159 -0.475505 15 1 0 0.624669 1.830783 -0.293426 16 1 0 1.245999 -0.560704 1.742187 17 1 0 0.092283 1.614346 2.029432 18 17 0 1.711189 -2.259663 -0.396974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350809 0.000000 3 C 3.218944 2.970759 0.000000 4 C 2.872747 2.200000 1.353578 0.000000 5 C 2.453893 2.856699 2.179302 2.915033 0.000000 6 C 1.460773 2.441671 2.862441 3.168454 1.346472 7 H 1.089065 2.135732 4.141506 3.701477 3.404416 8 H 3.648671 2.640322 2.138261 1.087221 3.730651 9 H 3.449291 3.938434 2.719426 3.751239 1.081837 10 H 2.177379 3.389620 3.675362 4.085300 2.126184 11 N 4.493073 4.073070 1.460763 2.407096 2.942429 12 H 4.689444 4.393092 2.072635 3.137238 2.714818 13 H 5.245262 4.913205 2.046555 3.027325 3.667436 14 H 2.164313 1.087658 2.610590 1.989569 2.638035 15 H 2.705484 2.581470 2.026910 2.567907 1.078677 16 H 2.491332 2.014569 2.116897 1.074347 3.297640 17 H 3.171839 3.372246 1.091318 2.138769 2.006427 18 Cl 2.665355 1.720222 4.367447 3.230275 4.576464 6 7 8 9 10 6 C 0.000000 7 H 2.187759 0.000000 8 H 4.094317 4.469807 0.000000 9 H 2.128020 4.307896 4.551779 0.000000 10 H 1.087827 2.450026 5.076444 2.487511 0.000000 11 N 4.002839 5.491656 2.631042 3.133090 4.814624 12 H 3.973934 5.730699 3.407005 2.652151 4.738877 13 H 4.682019 6.178650 3.261108 3.679254 5.366787 14 H 2.754235 3.123845 2.177706 3.659406 3.824540 15 H 2.111089 3.777516 3.118963 1.824257 3.077291 16 H 3.101932 3.060015 1.831778 4.202056 3.882330 17 H 2.496872 3.956950 3.105772 2.333706 3.036548 18 Cl 4.032934 2.841515 3.262644 5.658096 4.840156 11 12 13 14 15 11 N 0.000000 12 H 1.017484 0.000000 13 H 1.018566 1.637228 0.000000 14 H 3.385565 3.628473 4.321031 0.000000 15 H 2.490668 2.253627 3.406982 1.974822 0.000000 16 H 3.390983 4.097356 3.904118 2.342043 3.201403 17 H 2.210332 2.590377 2.497286 3.278355 2.392896 18 Cl 5.407351 5.866634 6.195740 2.377632 4.233556 16 17 18 16 H 0.000000 17 H 2.478792 0.000000 18 Cl 2.771078 4.849355 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.844863 1.335645 0.246657 2 6 0 -1.061975 0.116440 -0.292867 3 6 0 1.722945 -0.593842 0.458883 4 6 0 0.506664 -1.182376 0.539267 5 6 0 1.501472 1.364489 -0.471303 6 6 0 0.471405 1.962674 0.156492 7 1 0 -1.603318 1.843882 0.840378 8 1 0 0.290180 -2.126103 0.044733 9 1 0 2.479649 1.822421 -0.533259 10 1 0 0.603146 2.898828 0.694662 11 7 0 2.760875 -1.289151 -0.298135 12 1 0 3.199729 -0.688486 -0.992313 13 1 0 3.496884 -1.606289 0.330507 14 1 0 -0.414030 -0.363487 -1.022823 15 1 0 1.328307 0.555436 -1.163395 16 1 0 -0.219612 -0.853084 1.259207 17 1 0 2.002133 0.235997 1.110340 18 17 0 -2.603710 -0.630191 -0.135522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6222051 1.0285177 0.7856602 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9405919324 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002266 -0.000233 0.000082 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.119905002764 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.005236112 0.006821554 0.000781184 2 6 -0.015973959 -0.009101086 -0.033798298 3 6 0.023113818 -0.006670325 0.033469250 4 6 0.009646116 0.014563233 0.032710397 5 6 -0.022823986 0.005594730 -0.034630434 6 6 -0.000851626 -0.012683833 -0.001178038 7 1 -0.000722427 0.000084796 -0.000035024 8 1 -0.001602448 -0.000600924 -0.002154152 9 1 0.001461862 0.000298786 0.002446309 10 1 -0.001213248 -0.001325647 0.000700630 11 7 0.000992159 0.004172316 -0.002627793 12 1 -0.000182571 -0.000178999 0.000599979 13 1 0.000223751 -0.000308748 0.000118082 14 1 0.004198779 0.001370834 -0.012508069 15 1 0.002353716 0.006380328 -0.012797744 16 1 0.002950088 -0.005035878 0.014348410 17 1 0.000304263 0.002510225 0.013241183 18 17 0.003361826 -0.005891360 0.001314128 ------------------------------------------------------------------- Cartesian Forces: Max 0.034630434 RMS 0.011741601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019196581 RMS 0.004355613 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.80D-02 DEPred=-1.56D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 8.4853D-01 2.2343D+00 Trust test= 1.15D+00 RLast= 7.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00765 0.01438 0.02141 0.02163 0.02213 Eigenvalues --- 0.02487 0.03029 0.03125 0.03551 0.04054 Eigenvalues --- 0.04168 0.04743 0.04915 0.05507 0.06879 Eigenvalues --- 0.07809 0.08502 0.08618 0.08811 0.08976 Eigenvalues --- 0.10081 0.11672 0.11947 0.15324 0.15493 Eigenvalues --- 0.15884 0.15922 0.16000 0.16403 0.19398 Eigenvalues --- 0.30479 0.31532 0.32462 0.33619 0.33717 Eigenvalues --- 0.33762 0.34410 0.35948 0.37207 0.37248 Eigenvalues --- 0.41139 0.42922 0.46672 0.47545 0.47687 Eigenvalues --- 0.539421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.56965981D-03 EMin= 7.65138041D-03 Quartic linear search produced a step of 0.65560. Iteration 1 RMS(Cart)= 0.04648082 RMS(Int)= 0.00374603 Iteration 2 RMS(Cart)= 0.00278887 RMS(Int)= 0.00265411 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00265410 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00265410 Iteration 1 RMS(Cart)= 0.00041470 RMS(Int)= 0.00041434 Iteration 2 RMS(Cart)= 0.00022170 RMS(Int)= 0.00046295 Iteration 3 RMS(Cart)= 0.00011882 RMS(Int)= 0.00052159 Iteration 4 RMS(Cart)= 0.00006387 RMS(Int)= 0.00055941 Iteration 5 RMS(Cart)= 0.00003445 RMS(Int)= 0.00058115 Iteration 6 RMS(Cart)= 0.00001866 RMS(Int)= 0.00059320 Iteration 7 RMS(Cart)= 0.00001015 RMS(Int)= 0.00059978 Iteration 8 RMS(Cart)= 0.00000554 RMS(Int)= 0.00060336 Iteration 9 RMS(Cart)= 0.00000304 RMS(Int)= 0.00060530 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00060636 Iteration 11 RMS(Cart)= 0.00000093 RMS(Int)= 0.00060693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55266 0.00370 -0.01553 -0.00044 -0.01633 2.53633 R2 2.76046 -0.00622 0.03430 -0.02645 0.00673 2.76719 R3 2.05803 0.00034 -0.00662 0.00221 -0.00441 2.05362 R4 4.15740 0.01821 0.00000 0.00000 0.00000 4.15740 R5 2.05538 0.00569 0.01516 -0.00330 0.01302 2.06840 R6 3.80698 0.01664 0.14089 0.08419 0.22663 4.03361 R7 3.25075 0.00663 -0.01111 0.02637 0.01526 3.26601 R8 2.55789 0.00264 -0.01092 0.00589 -0.00392 2.55397 R9 4.11828 0.01920 0.00000 0.00000 0.00000 4.11828 R10 2.76044 0.00368 -0.00913 0.01974 0.01061 2.77105 R11 3.83030 0.01563 0.12805 0.07775 0.21036 4.04067 R12 2.06229 0.00392 0.01492 -0.00785 0.00860 2.07089 R13 2.05455 -0.00119 0.01306 -0.00796 0.00510 2.05965 R14 3.75974 0.01457 0.10721 0.07449 0.18573 3.94547 R15 2.03022 0.00550 0.00539 -0.00126 0.00625 2.03647 R16 2.54446 0.00930 -0.02521 0.02777 0.00178 2.54624 R17 2.04438 -0.00009 0.00916 -0.00250 0.00665 2.05103 R18 2.03840 0.00614 0.00845 0.00149 0.01335 2.05175 R19 3.79160 0.01702 0.11370 0.08053 0.19860 3.99020 R20 2.05569 0.00135 -0.00672 0.00649 -0.00024 2.05546 R21 1.92277 -0.00044 0.01078 -0.00227 0.00851 1.93128 R22 1.92481 -0.00002 0.01238 -0.00170 0.01068 1.93550 A1 2.10319 0.00187 0.00471 -0.00329 -0.00015 2.10304 A2 2.12588 -0.00031 0.02113 -0.00396 0.01694 2.14282 A3 2.04977 -0.00158 -0.02810 0.00638 -0.02148 2.02829 A4 2.17799 0.00069 0.02791 0.00548 0.03022 2.20821 A5 1.63028 0.00156 0.03291 -0.02632 0.00493 1.63521 A6 2.09355 0.00013 0.00664 -0.00728 -0.00260 2.09094 A7 1.62643 -0.00181 0.04913 0.03352 0.07707 1.70350 A8 1.98645 -0.00041 -0.04808 0.01007 -0.03879 1.94766 A9 1.66634 -0.00165 -0.00382 -0.04215 -0.04349 1.62285 A10 2.05137 0.00239 -0.01185 0.00552 -0.00897 2.04239 A11 1.69020 -0.00001 0.02212 -0.00365 0.01860 1.70879 A12 2.12357 -0.00118 0.01484 0.00235 0.01391 2.13748 A13 1.56425 -0.00058 0.00193 -0.04499 -0.03950 1.52475 A14 2.08234 -0.00082 -0.01682 -0.00529 -0.02445 2.05789 A15 1.66738 -0.00093 0.05305 0.03573 0.08354 1.75092 A16 2.12859 0.00052 0.01290 -0.01506 -0.00421 2.12439 A17 1.76220 -0.00032 0.02518 -0.00565 0.01728 1.77948 A18 2.11061 0.00097 0.01056 0.02502 0.03033 2.14094 A19 1.47866 -0.00079 -0.02486 -0.04005 -0.06213 1.41654 A20 2.02223 -0.00110 -0.03517 -0.00920 -0.04445 1.97778 A21 1.65806 -0.00083 0.06937 0.03870 0.10320 1.76126 A22 2.12982 0.00096 0.01402 -0.00296 0.00834 2.13816 A23 2.10546 0.00066 0.00545 0.01937 0.01878 2.12425 A24 1.64408 0.00177 0.04777 -0.01533 0.02928 1.67336 A25 2.01075 -0.00107 -0.03918 -0.00886 -0.04862 1.96213 A26 1.62843 -0.00132 -0.01652 -0.04236 -0.05534 1.57309 A27 1.69510 -0.00249 0.06309 0.03204 0.09002 1.78511 A28 2.12635 0.00035 0.00997 -0.00576 0.00222 2.12857 A29 2.03530 -0.00148 -0.03036 0.00071 -0.02908 2.00623 A30 2.11804 0.00111 0.01860 0.00460 0.02349 2.14154 A31 1.95955 -0.00016 0.00629 0.00404 0.01034 1.96989 A32 1.91962 -0.00020 -0.00218 0.00121 -0.00096 1.91866 A33 1.86839 0.00010 -0.01613 0.00306 -0.01306 1.85533 A34 1.50110 0.00166 -0.05561 -0.03418 -0.08787 1.41323 A35 1.45101 0.00171 -0.06270 -0.03628 -0.09762 1.35339 A36 1.48459 0.00077 -0.06972 -0.03943 -0.10569 1.37890 A37 1.46387 0.00152 -0.05719 -0.03532 -0.09102 1.37285 D1 -0.28805 0.00079 -0.11080 -0.00291 -0.11247 -0.40052 D2 1.39217 -0.00023 -0.02795 0.02034 -0.00751 1.38466 D3 3.10809 -0.00121 -0.01257 -0.04530 -0.05545 3.05264 D4 2.95613 0.00107 -0.07338 0.00695 -0.06553 2.89060 D5 -1.64684 0.00005 0.00948 0.03020 0.03944 -1.60740 D6 0.06908 -0.00093 0.02485 -0.03544 -0.00851 0.06057 D7 0.01224 0.00040 0.00645 0.01121 0.01751 0.02975 D8 -3.04085 0.00053 0.03707 0.01668 0.05136 -2.98949 D9 3.05561 0.00020 -0.02813 0.00121 -0.02434 3.03127 D10 0.00252 0.00032 0.00249 0.00668 0.00951 0.01203 D11 1.59918 0.00014 0.04440 -0.01143 0.03759 1.63677 D12 -0.08304 -0.00059 -0.02945 -0.00356 -0.03162 -0.11466 D13 -1.78321 0.00209 -0.04571 0.02646 -0.01174 -1.79496 D14 -2.02994 0.00063 0.02464 0.00360 0.02765 -2.00229 D15 0.15441 0.00129 0.05676 0.00999 0.07048 0.22489 D16 2.14941 0.00047 0.01389 0.02013 0.03469 2.18410 D17 -0.02391 -0.00030 -0.00687 0.00687 0.00021 -0.02370 D18 -1.60514 0.00074 0.00477 0.06131 0.06442 -1.54072 D19 2.88585 0.00163 -0.09617 0.00976 -0.08851 2.79734 D20 1.60202 -0.00061 0.00573 -0.04542 -0.03627 1.56575 D21 0.02079 0.00043 0.01737 0.00902 0.02794 0.04873 D22 -1.77140 0.00132 -0.08357 -0.04252 -0.12499 -1.89639 D23 -2.92111 -0.00202 0.08483 -0.00437 0.08205 -2.83906 D24 1.78085 -0.00097 0.09647 0.05007 0.14626 1.92710 D25 -0.01134 -0.00008 -0.00447 -0.00148 -0.00667 -0.01802 D26 2.24076 -0.00029 0.06057 0.00236 0.06264 2.30341 D27 -1.96397 -0.00039 0.04287 0.00962 0.05220 -1.91177 D28 0.53867 -0.00012 0.03506 0.02976 0.06248 0.60115 D29 2.61712 -0.00023 0.01736 0.03702 0.05204 2.66916 D30 -1.13925 0.00132 -0.02692 0.01439 -0.00989 -1.14914 D31 0.93921 0.00122 -0.04462 0.02165 -0.02034 0.91887 D32 2.04086 -0.00319 -0.03290 -0.02645 -0.05845 1.98242 D33 -2.18809 -0.00086 -0.04359 -0.02703 -0.07203 -2.26012 D34 -0.10383 -0.00179 -0.05910 -0.03550 -0.09861 -0.20244 D35 -1.71688 0.00175 -0.02961 -0.00156 -0.03623 -1.75311 D36 1.67333 -0.00043 0.06332 -0.01449 0.04413 1.71745 D37 0.05567 0.00088 0.03148 0.01781 0.04748 0.10314 D38 -1.98767 0.00068 0.02800 -0.02537 0.00077 -1.98690 D39 2.17369 0.00028 0.01837 -0.00314 0.01552 2.18922 D40 0.15652 0.00138 0.05820 0.01057 0.07427 0.23079 D41 1.76506 -0.00128 0.04360 0.02115 0.07104 1.83609 D42 -1.59490 0.00073 -0.03806 0.02278 -0.00678 -1.60168 D43 -0.08437 -0.00061 -0.03020 -0.00375 -0.03392 -0.11829 D44 -3.13302 0.00097 0.00366 0.02339 0.02543 -3.10760 D45 -0.08410 0.00070 -0.02956 0.01743 -0.01379 -0.09790 D46 0.31196 -0.00104 0.11771 -0.00526 0.11078 0.42274 D47 -2.92231 -0.00131 0.08449 -0.01121 0.07157 -2.85074 D48 -1.44792 0.00067 0.01519 -0.03717 -0.02050 -1.46842 D49 1.60100 0.00040 -0.01804 -0.04312 -0.05972 1.54128 D50 -1.67466 0.00011 -0.06214 0.01187 -0.05148 -1.72613 D51 1.75066 -0.00209 0.04085 -0.01549 0.01787 1.76853 D52 0.05658 0.00081 0.03204 0.01791 0.04868 0.10526 D53 2.01736 -0.00114 -0.04346 -0.01376 -0.05394 1.96342 D54 -2.12826 -0.00013 -0.02573 -0.02375 -0.04969 -2.17795 D55 -0.10507 -0.00175 -0.05987 -0.03583 -0.10054 -0.20560 Item Value Threshold Converged? Maximum Force 0.008430 0.000450 NO RMS Force 0.002463 0.000300 NO Maximum Displacement 0.199959 0.001800 NO RMS Displacement 0.047066 0.001200 NO Predicted change in Energy=-6.598584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391529 -0.664300 -0.159816 2 6 0 0.945705 -0.721414 -0.259639 3 6 0 1.089120 1.551707 1.665800 4 6 0 1.691415 0.351894 1.510086 5 6 0 -0.389794 1.783154 0.081943 6 6 0 -1.068172 0.620027 0.032361 7 1 0 -1.013861 -1.551532 -0.079163 8 1 0 2.759670 0.268577 1.310551 9 1 0 -0.878698 2.736632 0.254725 10 1 0 -2.131698 0.550317 0.249501 11 7 0 1.942855 2.741184 1.584913 12 1 0 1.560081 3.463808 0.971921 13 1 0 2.034530 3.168786 2.511077 14 1 0 1.611864 0.093416 -0.560178 15 1 0 0.584687 1.895754 -0.383396 16 1 0 1.247397 -0.570058 1.848001 17 1 0 0.102893 1.658882 2.131419 18 17 0 1.735299 -2.255928 -0.353535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342170 0.000000 3 C 3.230462 2.982442 0.000000 4 C 2.856551 2.200000 1.351502 0.000000 5 C 2.459367 2.858863 2.179301 2.901643 0.000000 6 C 1.464334 2.437299 2.861827 3.141797 1.347412 7 H 1.086730 2.135782 4.134914 3.669777 3.396402 8 H 3.600319 2.595390 2.136203 1.089919 3.704396 9 H 3.460566 3.943488 2.695827 3.724028 1.085357 10 H 2.161255 3.368520 3.658189 4.030464 2.140606 11 N 4.482271 4.047995 1.466377 2.403649 2.935641 12 H 4.704347 4.405710 2.087918 3.160835 2.723723 13 H 5.264217 4.898577 2.055052 3.009084 3.701083 14 H 2.178992 1.094549 2.711983 2.087853 2.697067 15 H 2.748975 2.644847 2.138229 2.682094 1.085740 16 H 2.593509 2.134496 2.135447 1.077652 3.367040 17 H 3.300211 3.477542 1.095870 2.148878 2.111524 18 Cl 2.663495 1.728297 4.358136 3.205581 4.584741 6 7 8 9 10 6 C 0.000000 7 H 2.175099 0.000000 8 H 4.050884 4.414028 0.000000 9 H 2.136671 4.303266 4.521480 0.000000 10 H 1.087702 2.403196 5.013052 2.519923 0.000000 11 N 3.997000 5.471630 2.618444 3.119387 4.815102 12 H 3.984667 5.734421 3.429750 2.644011 4.758103 13 H 4.718788 6.187361 3.221537 3.710091 5.415585 14 H 2.794819 3.135547 2.201765 3.722037 3.857278 15 H 2.128914 3.812046 3.201205 1.804375 3.096693 16 H 3.174068 3.128984 1.810837 4.241815 3.902399 17 H 2.618522 4.054698 3.108897 2.376351 3.124729 18 Cl 4.034785 2.851199 3.192436 5.668211 4.815842 11 12 13 14 15 11 N 0.000000 12 H 1.021988 0.000000 13 H 1.024220 1.637419 0.000000 14 H 3.423690 3.702641 4.366824 0.000000 15 H 2.536457 2.290649 3.478596 2.082011 0.000000 16 H 3.393700 4.139729 3.877911 2.524353 3.390951 17 H 2.203521 2.593374 2.480962 3.460112 2.571484 18 Cl 5.363935 5.873919 6.141910 2.361642 4.308279 16 17 18 16 H 0.000000 17 H 2.521584 0.000000 18 Cl 2.815488 4.915841 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.846961 1.345981 0.218405 2 6 0 -1.058519 0.134800 -0.319837 3 6 0 1.721902 -0.596062 0.473926 4 6 0 0.493597 -1.153454 0.558422 5 6 0 1.518538 1.365162 -0.454297 6 6 0 0.479750 1.963107 0.161252 7 1 0 -1.588129 1.856760 0.827304 8 1 0 0.247457 -2.079250 0.038576 9 1 0 2.512802 1.799892 -0.475474 10 1 0 0.589016 2.871338 0.749703 11 7 0 2.723320 -1.308779 -0.325735 12 1 0 3.217089 -0.698189 -0.979823 13 1 0 3.438163 -1.710960 0.287679 14 1 0 -0.465982 -0.340266 -1.108031 15 1 0 1.370413 0.631711 -1.241024 16 1 0 -0.206152 -0.903478 1.338934 17 1 0 2.076026 0.157960 1.185949 18 17 0 -2.594340 -0.634192 -0.127699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5978772 1.0342250 0.7896352 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5036171455 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001511 -0.000083 0.002376 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.110944745767 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0041 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 -0.015096704 0.013802062 0.004680737 2 6 0.001980293 -0.006671556 -0.031703298 3 6 0.016322659 0.000455416 0.030749577 4 6 0.011781791 0.005304940 0.028765616 5 6 -0.017373391 0.009398124 -0.033271711 6 6 0.003429752 -0.015971722 0.000269687 7 1 -0.000187281 -0.002156502 -0.000216973 8 1 -0.002194173 0.000385337 -0.003650886 9 1 0.000527541 -0.002050559 0.003238116 10 1 -0.001158523 0.001560835 0.001031121 11 7 -0.000940606 0.005784256 -0.003403074 12 1 -0.000060876 -0.003218131 0.001554000 13 1 -0.000164419 -0.002436541 -0.002179568 14 1 -0.000295757 0.000882056 -0.005563155 15 1 0.000835873 0.001819446 -0.004655887 16 1 -0.000559301 -0.001895295 0.006919698 17 1 0.000874142 0.000608243 0.005438692 18 17 0.002278982 -0.005600408 0.001997310 ------------------------------------------------------------------- Cartesian Forces: Max 0.033271711 RMS 0.010325560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014605776 RMS 0.003527518 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.96D-03 DEPred=-6.60D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 1.4270D+00 2.0080D+00 Trust test= 1.36D+00 RLast= 6.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00752 0.01387 0.01543 0.02171 0.02175 Eigenvalues --- 0.02470 0.02822 0.03183 0.03574 0.04041 Eigenvalues --- 0.04205 0.04770 0.04932 0.05371 0.06548 Eigenvalues --- 0.07739 0.08611 0.08750 0.08886 0.09193 Eigenvalues --- 0.10435 0.11634 0.11787 0.15167 0.15355 Eigenvalues --- 0.15819 0.15999 0.16213 0.16476 0.19167 Eigenvalues --- 0.30349 0.31364 0.32209 0.33741 0.33747 Eigenvalues --- 0.34326 0.35815 0.36012 0.37219 0.37244 Eigenvalues --- 0.40934 0.43599 0.46539 0.47685 0.47744 Eigenvalues --- 0.532001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.10914916D-03 EMin= 7.52224592D-03 Quartic linear search produced a step of 0.91747. Iteration 1 RMS(Cart)= 0.05749708 RMS(Int)= 0.00876226 Iteration 2 RMS(Cart)= 0.00701027 RMS(Int)= 0.00295819 Iteration 3 RMS(Cart)= 0.00003061 RMS(Int)= 0.00295805 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00295805 Iteration 1 RMS(Cart)= 0.00029165 RMS(Int)= 0.00028885 Iteration 2 RMS(Cart)= 0.00015810 RMS(Int)= 0.00032260 Iteration 3 RMS(Cart)= 0.00008614 RMS(Int)= 0.00036406 Iteration 4 RMS(Cart)= 0.00004719 RMS(Int)= 0.00039133 Iteration 5 RMS(Cart)= 0.00002601 RMS(Int)= 0.00040734 Iteration 6 RMS(Cart)= 0.00001442 RMS(Int)= 0.00041641 Iteration 7 RMS(Cart)= 0.00000805 RMS(Int)= 0.00042148 Iteration 8 RMS(Cart)= 0.00000452 RMS(Int)= 0.00042430 Iteration 9 RMS(Cart)= 0.00000255 RMS(Int)= 0.00042587 Iteration 10 RMS(Cart)= 0.00000145 RMS(Int)= 0.00042674 Iteration 11 RMS(Cart)= 0.00000083 RMS(Int)= 0.00042723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53633 0.01163 -0.01498 0.02816 0.01232 2.54865 R2 2.76719 -0.00969 0.00617 -0.02021 -0.01639 2.75080 R3 2.05362 0.00185 -0.00405 0.00738 0.00333 2.05695 R4 4.15740 0.01265 0.00000 0.00000 0.00000 4.15740 R5 2.06840 0.00092 0.01195 -0.01056 0.00179 2.07018 R6 4.03361 0.01179 0.20793 0.06726 0.27422 4.30783 R7 3.26601 0.00591 0.01400 0.01015 0.02415 3.29016 R8 2.55397 0.00494 -0.00360 0.00876 0.00749 2.56146 R9 4.11828 0.01461 0.00000 0.00000 0.00000 4.11828 R10 2.77105 -0.00035 0.00973 -0.00938 0.00036 2.77141 R11 4.04067 0.01054 0.19300 0.05560 0.25230 4.29297 R12 2.07089 0.00039 0.00789 -0.00801 0.00164 2.07254 R13 2.05965 -0.00151 0.00468 -0.00270 0.00197 2.06162 R14 3.94547 0.01040 0.17040 0.06110 0.23528 4.18075 R15 2.03647 0.00198 0.00573 -0.00371 0.00449 2.04095 R16 2.54624 0.00563 0.00163 -0.00557 -0.00545 2.54079 R17 2.05103 -0.00152 0.00610 -0.00558 0.00052 2.05155 R18 2.05175 0.00188 0.01225 -0.00842 0.00643 2.05818 R19 3.99020 0.01233 0.18221 0.06059 0.24530 4.23550 R20 2.05546 0.00124 -0.00022 0.00165 0.00144 2.05690 R21 1.93128 -0.00318 0.00781 -0.00836 -0.00055 1.93072 R22 1.93550 -0.00300 0.00980 -0.00829 0.00151 1.93701 A1 2.10304 0.00139 -0.00014 -0.00052 -0.00234 2.10070 A2 2.14282 -0.00189 0.01554 -0.01515 0.00035 2.14318 A3 2.02829 0.00055 -0.01970 0.01594 -0.00329 2.02501 A4 2.20821 -0.00074 0.02773 -0.00093 0.02688 2.23509 A5 1.63521 -0.00009 0.00452 -0.02901 -0.02593 1.60927 A6 2.09094 -0.00011 -0.00239 -0.00745 -0.01185 2.07909 A7 1.70350 -0.00138 0.07071 0.02688 0.09299 1.79648 A8 1.94766 0.00168 -0.03559 0.01808 -0.01638 1.93128 A9 1.62285 -0.00144 -0.03990 -0.03204 -0.07028 1.55257 A10 2.04239 0.00154 -0.00823 -0.00138 -0.01155 2.03084 A11 1.70879 -0.00010 0.01706 -0.00022 0.01579 1.72459 A12 2.13748 -0.00042 0.01276 0.00939 0.01935 2.15683 A13 1.52475 -0.00118 -0.03624 -0.05846 -0.09150 1.43325 A14 2.05789 -0.00022 -0.02243 0.00129 -0.01992 2.03797 A15 1.75092 -0.00142 0.07665 0.02497 0.09560 1.84651 A16 2.12439 0.00028 -0.00386 -0.00292 -0.00898 2.11541 A17 1.77948 -0.00105 0.01585 -0.01580 -0.00369 1.77579 A18 2.14094 0.00002 0.02783 0.00296 0.02513 2.16607 A19 1.41654 -0.00082 -0.05700 -0.04394 -0.09803 1.31850 A20 1.97778 0.00064 -0.04078 0.00876 -0.02798 1.94980 A21 1.76126 -0.00111 0.09468 0.02918 0.11857 1.87983 A22 2.13816 -0.00083 0.00765 -0.00895 -0.00287 2.13529 A23 2.12425 0.00114 0.01723 0.00472 0.01946 2.14371 A24 1.67336 0.00055 0.02686 -0.02481 -0.00203 1.67133 A25 1.96213 0.00088 -0.04461 0.01731 -0.02527 1.93686 A26 1.57309 -0.00109 -0.05077 -0.03400 -0.08048 1.49261 A27 1.78511 -0.00302 0.08259 0.02309 0.10021 1.88532 A28 2.12857 0.00070 0.00204 -0.00527 -0.00572 2.12286 A29 2.00623 0.00142 -0.02668 0.02632 0.00043 2.00666 A30 2.14154 -0.00209 0.02156 -0.02161 0.00061 2.14215 A31 1.96989 -0.00234 0.00949 -0.01867 -0.00924 1.96065 A32 1.91866 -0.00108 -0.00088 -0.01040 -0.01134 1.90731 A33 1.85533 0.00155 -0.01198 0.00972 -0.00239 1.85294 A34 1.41323 0.00169 -0.08062 -0.02555 -0.10425 1.30898 A35 1.35339 0.00247 -0.08956 -0.02349 -0.11135 1.24205 A36 1.37890 0.00088 -0.09696 -0.02983 -0.12257 1.25633 A37 1.37285 0.00191 -0.08351 -0.02553 -0.10721 1.26564 D1 -0.40052 0.00250 -0.10319 0.01173 -0.08921 -0.48974 D2 1.38466 0.00052 -0.00689 0.02313 0.01640 1.40106 D3 3.05264 -0.00122 -0.05088 -0.03177 -0.08021 2.97242 D4 2.89060 0.00208 -0.06012 0.00816 -0.05054 2.84006 D5 -1.60740 0.00009 0.03618 0.01956 0.05508 -1.55233 D6 0.06057 -0.00164 -0.00780 -0.03535 -0.04154 0.01904 D7 0.02975 0.00043 0.01606 0.00650 0.02287 0.05262 D8 -2.98949 0.00028 0.04712 0.01286 0.05882 -2.93067 D9 3.03127 0.00061 -0.02233 0.00736 -0.01298 3.01828 D10 0.01203 0.00047 0.00872 0.01372 0.02296 0.03500 D11 1.63677 -0.00113 0.03449 -0.01394 0.02654 1.66331 D12 -0.11466 0.00026 -0.02901 0.00237 -0.02481 -0.13946 D13 -1.79496 0.00210 -0.01077 0.02299 0.01808 -1.77687 D14 -2.00229 0.00091 0.02537 0.00197 0.02801 -1.97428 D15 0.22489 -0.00012 0.06467 -0.00035 0.06854 0.29342 D16 2.18410 0.00119 0.03183 0.01567 0.04601 2.23011 D17 -0.02370 -0.00013 0.00019 0.00800 0.00849 -0.01520 D18 -1.54072 0.00143 0.05911 0.07038 0.12773 -1.41299 D19 2.79734 0.00366 -0.08121 0.04378 -0.04008 2.75726 D20 1.56575 -0.00129 -0.03328 -0.05851 -0.08828 1.47747 D21 0.04873 0.00027 0.02564 0.00386 0.03096 0.07969 D22 -1.89639 0.00250 -0.11468 -0.02274 -0.13686 -2.03325 D23 -2.83906 -0.00326 0.07528 -0.02455 0.05259 -2.78647 D24 1.92710 -0.00170 0.13419 0.03783 0.17183 2.09893 D25 -0.01802 0.00052 -0.00612 0.01122 0.00401 -0.01401 D26 2.30341 -0.00083 0.05747 0.01460 0.07276 2.37617 D27 -1.91177 -0.00110 0.04789 0.00785 0.05650 -1.85527 D28 0.60115 -0.00014 0.05733 0.04459 0.10003 0.70118 D29 2.66916 -0.00042 0.04775 0.03784 0.08377 2.75293 D30 -1.14914 0.00210 -0.00908 0.04722 0.03923 -1.10991 D31 0.91887 0.00183 -0.01866 0.04047 0.02296 0.94183 D32 1.98242 -0.00144 -0.05362 0.01025 -0.04094 1.94147 D33 -2.26012 -0.00004 -0.06608 0.00112 -0.06396 -2.32407 D34 -0.20244 -0.00054 -0.09047 -0.00708 -0.10264 -0.30508 D35 -1.75311 0.00137 -0.03324 -0.01960 -0.06094 -1.81405 D36 1.71745 -0.00210 0.04048 -0.05197 -0.01820 1.69925 D37 0.10314 0.00006 0.04356 0.00156 0.04220 0.14535 D38 -1.98690 0.00077 0.00071 -0.00891 -0.00997 -1.99686 D39 2.18922 0.00055 0.01424 -0.00002 0.01092 2.20014 D40 0.23079 -0.00009 0.06814 -0.00001 0.07410 0.30489 D41 1.83609 -0.00186 0.06517 0.00605 0.08180 1.91789 D42 -1.60168 0.00159 -0.00622 0.03722 0.03936 -1.56232 D43 -0.11829 0.00033 -0.03112 0.00239 -0.02877 -0.14706 D44 -3.10760 0.00117 0.02333 0.03021 0.05206 -3.05553 D45 -0.09790 0.00159 -0.01265 0.02681 0.01324 -0.08466 D46 0.42274 -0.00284 0.10164 -0.01517 0.08440 0.50714 D47 -2.85074 -0.00242 0.06566 -0.01857 0.04557 -2.80517 D48 -1.46842 0.00009 -0.01881 -0.02775 -0.04537 -1.51379 D49 1.54128 0.00051 -0.05479 -0.03114 -0.08419 1.45708 D50 -1.72613 0.00091 -0.04723 0.01446 -0.03747 -1.76361 D51 1.76853 -0.00237 0.01640 -0.02164 -0.01171 1.75682 D52 0.10526 -0.00007 0.04466 0.00168 0.04402 0.14928 D53 1.96342 0.00017 -0.04948 -0.00395 -0.05257 1.91085 D54 -2.17795 -0.00076 -0.04559 -0.01889 -0.06328 -2.24123 D55 -0.20560 -0.00040 -0.09224 -0.00698 -0.10505 -0.31066 Item Value Threshold Converged? Maximum Force 0.011085 0.000450 NO RMS Force 0.002368 0.000300 NO Maximum Displacement 0.225709 0.001800 NO RMS Displacement 0.061123 0.001200 NO Predicted change in Energy=-4.640147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367792 -0.637856 -0.195034 2 6 0 0.976370 -0.683479 -0.295590 3 6 0 1.043076 1.533466 1.700195 4 6 0 1.627944 0.319846 1.550702 5 6 0 -0.372026 1.793760 0.063401 6 6 0 -1.046907 0.631716 0.019306 7 1 0 -0.982235 -1.530853 -0.095876 8 1 0 2.685503 0.229286 1.298574 9 1 0 -0.854594 2.737052 0.299891 10 1 0 -2.097672 0.550600 0.291450 11 7 0 1.912471 2.701368 1.524201 12 1 0 1.471637 3.432563 0.963058 13 1 0 2.104974 3.120992 2.439365 14 1 0 1.654073 0.100605 -0.650610 15 1 0 0.558535 1.956995 -0.478485 16 1 0 1.236603 -0.596471 1.967441 17 1 0 0.107759 1.692397 2.250432 18 17 0 1.774045 -2.231080 -0.295851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348690 0.000000 3 C 3.208906 2.983698 0.000000 4 C 2.819175 2.200001 1.355468 0.000000 5 C 2.445314 2.843195 2.179302 2.895577 0.000000 6 C 1.455662 2.433628 2.829587 3.097944 1.344527 7 H 1.088492 2.143376 4.088741 3.598519 3.383899 8 H 3.507907 2.509110 2.135359 1.090964 3.649893 9 H 3.445567 3.925183 2.647757 3.683803 1.085633 10 H 2.154432 3.364120 3.579788 3.939438 2.138997 11 N 4.393835 3.955391 1.466566 2.398605 2.859478 12 H 4.614432 4.332584 2.081731 3.171555 2.625671 13 H 5.213786 4.819515 2.047984 2.977196 3.679983 14 H 2.200185 1.095495 2.820052 2.212357 2.735263 15 H 2.769780 2.679579 2.271740 2.818065 1.089141 16 H 2.692971 2.279605 2.155344 1.080026 3.453442 17 H 3.411236 3.589080 1.096739 2.164365 2.241333 18 Cl 2.671328 1.741078 4.323231 3.152511 4.575371 6 7 8 9 10 6 C 0.000000 7 H 2.166600 0.000000 8 H 3.966026 4.300568 0.000000 9 H 2.132639 4.288115 4.451803 0.000000 10 H 1.088462 2.393046 4.898603 2.515132 0.000000 11 N 3.912299 5.377329 2.599938 3.026030 4.714523 12 H 3.883100 5.637226 3.441951 2.516918 4.636457 13 H 4.689086 6.131718 3.162339 3.672029 5.374261 14 H 2.833048 3.149524 2.209010 3.761345 3.894299 15 H 2.140468 3.832159 3.266024 1.792007 3.102609 16 H 3.243160 3.170740 1.796822 4.273898 3.904114 17 H 2.726943 4.133109 3.113116 2.412890 3.163105 18 Cl 4.031463 2.850857 3.070236 5.652166 4.803421 11 12 13 14 15 11 N 0.000000 12 H 1.021695 0.000000 13 H 1.025021 1.636360 0.000000 14 H 3.400079 3.706636 4.344421 0.000000 15 H 2.529423 2.255903 3.501458 2.162410 0.000000 16 H 3.395439 4.158983 3.846598 2.741238 3.600350 17 H 2.191442 2.558451 2.462813 3.652524 2.778524 18 Cl 5.259353 5.809746 6.019601 2.361568 4.364722 16 17 18 16 H 0.000000 17 H 2.567740 0.000000 18 Cl 2.843111 4.965252 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.802341 1.365613 0.195429 2 6 0 -1.039591 0.167159 -0.375873 3 6 0 1.696157 -0.622364 0.515638 4 6 0 0.442663 -1.130673 0.603188 5 6 0 1.555701 1.325869 -0.450809 6 6 0 0.536557 1.936595 0.178565 7 1 0 -1.529146 1.871065 0.828744 8 1 0 0.146544 -2.007223 0.025107 9 1 0 2.573947 1.699650 -0.405425 10 1 0 0.678335 2.795011 0.832608 11 7 0 2.623203 -1.325844 -0.376842 12 1 0 3.169116 -0.683532 -0.954142 13 1 0 3.300974 -1.850947 0.184905 14 1 0 -0.508426 -0.299006 -1.212929 15 1 0 1.413885 0.685478 -1.320302 16 1 0 -0.225358 -0.955238 1.433505 17 1 0 2.142151 0.026745 1.278909 18 17 0 -2.579960 -0.603194 -0.120583 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6013430 1.0530553 0.8082330 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8235480485 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.003403 -0.000329 0.010408 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.104607688557 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0039 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 -0.009234486 0.011507402 0.004574467 2 6 0.003325772 -0.007586120 -0.022991007 3 6 0.012064403 -0.000447509 0.023613497 4 6 0.010809979 0.001020599 0.022545279 5 6 -0.010369603 0.018131889 -0.026570593 6 6 0.001174516 -0.020431158 0.000298968 7 1 0.001082334 -0.002074952 -0.000382600 8 1 -0.001907410 0.000850544 -0.003322911 9 1 -0.000447873 -0.001726903 0.002418630 10 1 -0.001321559 0.001825359 0.000677380 11 7 -0.000684262 0.007092689 -0.002126429 12 1 0.000786392 -0.002087838 0.001397159 13 1 0.000733552 -0.001857206 -0.002494624 14 1 -0.003121833 0.001100667 -0.001226589 15 1 0.001014853 -0.001693467 0.000300766 16 1 -0.003502065 0.000521309 0.001840319 17 1 -0.000207520 -0.002243066 0.000212284 18 17 -0.000195191 -0.001902240 0.001236003 ------------------------------------------------------------------- Cartesian Forces: Max 0.026570593 RMS 0.008473546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011154770 RMS 0.002719439 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.34D-03 DEPred=-4.64D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 2.4000D+00 2.3297D+00 Trust test= 1.37D+00 RLast= 7.77D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01161 0.01507 0.02178 0.02183 Eigenvalues --- 0.02443 0.02804 0.03155 0.03521 0.04168 Eigenvalues --- 0.04193 0.04607 0.04886 0.05254 0.06375 Eigenvalues --- 0.07687 0.08530 0.08745 0.09113 0.09661 Eigenvalues --- 0.10975 0.11594 0.11754 0.15034 0.15340 Eigenvalues --- 0.15720 0.16000 0.16058 0.16453 0.19012 Eigenvalues --- 0.30452 0.30905 0.31648 0.33711 0.33743 Eigenvalues --- 0.34863 0.36087 0.36743 0.37201 0.37245 Eigenvalues --- 0.40684 0.44738 0.46074 0.47667 0.47702 Eigenvalues --- 0.510551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39458698D-03 EMin= 6.64650795D-03 Quartic linear search produced a step of 0.50707. Iteration 1 RMS(Cart)= 0.04663394 RMS(Int)= 0.00232445 Iteration 2 RMS(Cart)= 0.00236958 RMS(Int)= 0.00123479 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00123478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123478 Iteration 1 RMS(Cart)= 0.00005113 RMS(Int)= 0.00005198 Iteration 2 RMS(Cart)= 0.00002921 RMS(Int)= 0.00005797 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00006581 Iteration 4 RMS(Cart)= 0.00000967 RMS(Int)= 0.00007130 Iteration 5 RMS(Cart)= 0.00000559 RMS(Int)= 0.00007472 Iteration 6 RMS(Cart)= 0.00000325 RMS(Int)= 0.00007676 Iteration 7 RMS(Cart)= 0.00000189 RMS(Int)= 0.00007797 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00007867 Iteration 9 RMS(Cart)= 0.00000064 RMS(Int)= 0.00007908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54865 0.00525 0.00625 -0.00063 0.00523 2.55388 R2 2.75080 -0.00826 -0.00831 -0.01709 -0.02661 2.72419 R3 2.05695 0.00106 0.00169 0.00192 0.00360 2.06056 R4 4.15740 0.00917 0.00000 0.00000 0.00000 4.15740 R5 2.07018 -0.00096 0.00091 -0.00838 -0.00746 2.06272 R6 4.30783 0.00686 0.13905 0.02504 0.16322 4.47105 R7 3.29016 0.00160 0.01225 -0.00297 0.00928 3.29944 R8 2.56146 0.00375 0.00380 0.00677 0.01178 2.57324 R9 4.11828 0.01098 0.00000 0.00000 0.00000 4.11829 R10 2.77141 0.00339 0.00018 0.01450 0.01468 2.78609 R11 4.29297 0.00610 0.12793 0.01346 0.14227 4.43524 R12 2.07254 -0.00078 0.00083 -0.00272 -0.00114 2.07140 R13 2.06162 -0.00115 0.00100 -0.00226 -0.00126 2.06036 R14 4.18075 0.00604 0.11930 0.02789 0.14800 4.32875 R15 2.04095 0.00018 0.00227 -0.00064 0.00254 2.04349 R16 2.54079 0.01115 -0.00276 0.02886 0.02526 2.56605 R17 2.05155 -0.00077 0.00026 -0.00096 -0.00070 2.05085 R18 2.05818 -0.00016 0.00326 -0.00237 0.00146 2.05964 R19 4.23550 0.00800 0.12439 0.02092 0.14539 4.38089 R20 2.05690 0.00131 0.00073 0.00363 0.00436 2.06125 R21 1.93072 -0.00260 -0.00028 -0.00448 -0.00476 1.92596 R22 1.93701 -0.00285 0.00077 -0.00539 -0.00462 1.93239 A1 2.10070 0.00181 -0.00119 -0.00233 -0.00450 2.09620 A2 2.14318 -0.00307 0.00018 -0.01577 -0.01531 2.12786 A3 2.02501 0.00134 -0.00167 0.01896 0.01763 2.04264 A4 2.23509 -0.00026 0.01363 -0.00970 0.00478 2.23987 A5 1.60927 -0.00008 -0.01315 -0.02688 -0.04055 1.56872 A6 2.07909 -0.00134 -0.00601 -0.00678 -0.01432 2.06478 A7 1.79648 -0.00153 0.04715 0.01832 0.06420 1.86069 A8 1.93128 0.00215 -0.00830 0.02080 0.01302 1.94430 A9 1.55257 -0.00033 -0.03564 -0.00415 -0.04001 1.51256 A10 2.03084 0.00123 -0.00586 0.00342 -0.00311 2.02773 A11 1.72459 0.00022 0.00801 0.00075 0.00788 1.73247 A12 2.15683 -0.00136 0.00981 -0.01318 -0.00499 2.15184 A13 1.43325 -0.00073 -0.04640 -0.02572 -0.07112 1.36213 A14 2.03797 0.00103 -0.01010 0.01505 0.00665 2.04462 A15 1.84651 -0.00155 0.04847 0.01092 0.05745 1.90397 A16 2.11541 -0.00045 -0.00455 0.00099 -0.00535 2.11006 A17 1.77579 -0.00066 -0.00187 -0.01733 -0.02046 1.75533 A18 2.16607 0.00003 0.01274 -0.00888 0.00158 2.16764 A19 1.31850 -0.00027 -0.04971 -0.02466 -0.07363 1.24487 A20 1.94980 0.00137 -0.01419 0.01845 0.00746 1.95726 A21 1.87983 -0.00161 0.06012 0.01494 0.07350 1.95333 A22 2.13529 -0.00060 -0.00146 -0.00509 -0.00766 2.12762 A23 2.14371 -0.00005 0.00987 -0.00337 0.00628 2.14998 A24 1.67133 -0.00041 -0.00103 -0.02138 -0.02416 1.64716 A25 1.93686 0.00195 -0.01281 0.01968 0.00792 1.94477 A26 1.49261 0.00007 -0.04081 -0.01253 -0.05210 1.44051 A27 1.88532 -0.00297 0.05081 0.00677 0.05613 1.94145 A28 2.12286 0.00023 -0.00290 0.00075 -0.00364 2.11922 A29 2.00666 0.00189 0.00022 0.01388 0.01464 2.02130 A30 2.14215 -0.00209 0.00031 -0.01372 -0.01284 2.12931 A31 1.96065 -0.00056 -0.00469 0.00834 0.00358 1.96423 A32 1.90731 0.00064 -0.00575 0.01422 0.00839 1.91570 A33 1.85294 0.00045 -0.00121 0.00827 0.00691 1.85985 A34 1.30898 0.00204 -0.05286 -0.01117 -0.06358 1.24540 A35 1.24205 0.00278 -0.05646 -0.00565 -0.06167 1.18037 A36 1.25633 0.00153 -0.06215 -0.01096 -0.07169 1.18464 A37 1.26564 0.00202 -0.05436 -0.00877 -0.06246 1.20318 D1 -0.48974 0.00228 -0.04524 0.01180 -0.03290 -0.52264 D2 1.40106 0.00013 0.00832 0.01028 0.01835 1.41941 D3 2.97242 -0.00034 -0.04067 -0.00971 -0.04950 2.92293 D4 2.84006 0.00159 -0.02563 0.00415 -0.02124 2.81883 D5 -1.55233 -0.00056 0.02793 0.00263 0.03001 -1.52231 D6 0.01904 -0.00103 -0.02106 -0.01736 -0.03783 -0.01879 D7 0.05262 0.00011 0.01160 0.00372 0.01538 0.06800 D8 -2.93067 0.00011 0.02983 -0.00121 0.02865 -2.90201 D9 3.01828 0.00029 -0.00658 0.00741 0.00096 3.01925 D10 0.03500 0.00028 0.01164 0.00248 0.01424 0.04923 D11 1.66331 -0.00073 0.01346 -0.00587 0.00925 1.67256 D12 -0.13946 0.00081 -0.01258 0.01844 0.00595 -0.13352 D13 -1.77687 0.00122 0.00917 0.01049 0.02087 -1.75600 D14 -1.97428 -0.00064 0.01420 -0.02270 -0.00711 -1.98139 D15 0.29342 -0.00131 0.03475 -0.03741 -0.00084 0.29259 D16 2.23011 0.00072 0.02333 -0.01576 0.00585 2.23596 D17 -0.01520 -0.00032 0.00431 -0.00912 -0.00451 -0.01972 D18 -1.41299 0.00042 0.06477 0.02975 0.09367 -1.31932 D19 2.75726 0.00322 -0.02033 0.03090 0.00979 2.76705 D20 1.47747 -0.00089 -0.04476 -0.03722 -0.08072 1.39676 D21 0.07969 -0.00015 0.01570 0.00166 0.01746 0.09716 D22 -2.03325 0.00265 -0.06940 0.00281 -0.06641 -2.09966 D23 -2.78647 -0.00338 0.02667 -0.02891 -0.00150 -2.78797 D24 2.09893 -0.00264 0.08713 0.00996 0.09668 2.19561 D25 -0.01401 0.00015 0.00203 0.01111 0.01280 -0.00121 D26 2.37617 -0.00072 0.03690 0.04203 0.07939 2.45556 D27 -1.85527 -0.00009 0.02865 0.06656 0.09574 -1.75953 D28 0.70118 -0.00050 0.05072 0.05393 0.10425 0.80544 D29 2.75293 0.00012 0.04248 0.07845 0.12061 2.87354 D30 -1.10991 0.00160 0.01989 0.05446 0.07417 -1.03574 D31 0.94183 0.00223 0.01164 0.07898 0.09053 1.03236 D32 1.94147 -0.00138 -0.02076 0.00020 -0.01923 1.92225 D33 -2.32407 -0.00022 -0.03243 0.00090 -0.02997 -2.35405 D34 -0.30508 0.00070 -0.05205 0.00999 -0.04442 -0.34951 D35 -1.81405 0.00122 -0.03090 -0.00791 -0.04215 -1.85620 D36 1.69925 -0.00189 -0.00923 -0.02548 -0.03719 1.66207 D37 0.14535 -0.00057 0.02140 -0.00541 0.01487 0.16022 D38 -1.99686 -0.00011 -0.00505 -0.02643 -0.03176 -2.02862 D39 2.20014 0.00027 0.00554 -0.02826 -0.02653 2.17361 D40 0.30489 -0.00139 0.03757 -0.03923 0.00070 0.30559 D41 1.91789 -0.00147 0.04148 0.00301 0.04859 1.96648 D42 -1.56232 0.00146 0.01996 0.03707 0.05951 -1.50281 D43 -0.14706 0.00095 -0.01459 0.01984 0.00461 -0.14245 D44 -3.05553 0.00119 0.02640 0.01659 0.04249 -3.01305 D45 -0.08466 0.00157 0.00671 0.02456 0.03095 -0.05371 D46 0.50714 -0.00312 0.04280 -0.02141 0.02072 0.52786 D47 -2.80517 -0.00274 0.02311 -0.01345 0.00918 -2.79599 D48 -1.51379 0.00096 -0.02300 -0.01218 -0.03451 -1.54830 D49 1.45708 0.00135 -0.04269 -0.00421 -0.04604 1.41104 D50 -1.76361 0.00219 -0.01900 0.01893 -0.00196 -1.76556 D51 1.75682 -0.00119 -0.00594 -0.01056 -0.01835 1.73847 D52 0.14928 -0.00076 0.02232 -0.00584 0.01562 0.16490 D53 1.91085 -0.00043 -0.02666 -0.00083 -0.02877 1.88208 D54 -2.24123 -0.00102 -0.03209 -0.00621 -0.03689 -2.27813 D55 -0.31066 0.00094 -0.05327 0.01078 -0.04511 -0.35577 Item Value Threshold Converged? Maximum Force 0.010713 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.176497 0.001800 NO RMS Displacement 0.047427 0.001200 NO Predicted change in Energy=-1.981942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345323 -0.621358 -0.208293 2 6 0 1.001298 -0.648801 -0.319168 3 6 0 1.004019 1.521388 1.725017 4 6 0 1.574458 0.292917 1.584686 5 6 0 -0.353278 1.807485 0.044168 6 6 0 -1.026968 0.628819 0.016586 7 1 0 -0.933543 -1.533071 -0.099905 8 1 0 2.617285 0.191000 1.283242 9 1 0 -0.835664 2.737333 0.327863 10 1 0 -2.070402 0.552077 0.325019 11 7 0 1.881677 2.678795 1.472454 12 1 0 1.404657 3.429693 0.975138 13 1 0 2.198372 3.073009 2.361252 14 1 0 1.665420 0.130051 -0.698380 15 1 0 0.554755 1.989201 -0.530610 16 1 0 1.191306 -0.610566 2.038860 17 1 0 0.098024 1.700147 2.315550 18 17 0 1.805673 -2.197211 -0.256909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351457 0.000000 3 C 3.185870 2.981345 0.000000 4 C 2.781408 2.200001 1.361702 0.000000 5 C 2.441941 2.828468 2.179303 2.895390 0.000000 6 C 1.441579 2.420518 2.800058 3.056008 1.357893 7 H 1.090400 2.138603 4.051445 3.530177 3.393638 8 H 3.414916 2.425778 2.137224 1.090296 3.601747 9 H 3.436379 3.906275 2.610555 3.655607 1.085263 10 H 2.153431 3.360421 3.514487 3.865091 2.145563 11 N 4.321510 3.880447 1.474335 2.408193 2.791811 12 H 4.568802 4.297911 2.089129 3.199960 2.566827 13 H 5.169264 4.740201 2.058835 2.953173 3.671696 14 H 2.201793 1.091545 2.871607 2.290675 2.727693 15 H 2.780116 2.683870 2.347028 2.896835 1.089915 16 H 2.722323 2.365980 2.163054 1.081370 3.494497 17 H 3.457705 3.643515 1.096135 2.166637 2.318269 18 Cl 2.666920 1.745987 4.289365 3.105748 4.559530 6 7 8 9 10 6 C 0.000000 7 H 2.167041 0.000000 8 H 3.882871 4.182571 0.000000 9 H 2.139935 4.292892 4.395387 0.000000 10 H 1.090768 2.412644 4.798227 2.509966 0.000000 11 N 3.844759 5.304488 2.601162 2.949146 4.632328 12 H 3.830995 5.590342 3.471964 2.432564 4.558438 13 H 4.677001 6.089512 3.105410 3.667796 5.359456 14 H 2.830000 3.143049 2.199225 3.755865 3.896386 15 H 2.156829 3.847978 3.282928 1.797205 3.112696 16 H 3.247523 3.152826 1.801911 4.271364 3.863642 17 H 2.774633 4.165604 3.112855 2.428668 3.159485 18 Cl 4.010623 2.822948 2.955391 5.627464 4.787607 11 12 13 14 15 11 N 0.000000 12 H 1.019176 0.000000 13 H 1.022576 1.636619 0.000000 14 H 3.354905 3.708949 4.278597 0.000000 15 H 2.499706 2.250473 3.498426 2.172133 0.000000 16 H 3.408420 4.183386 3.832342 2.875028 3.710278 17 H 2.202268 2.548593 2.509641 3.742421 2.897030 18 Cl 5.174158 5.774150 5.897813 2.372913 4.377871 16 17 18 16 H 0.000000 17 H 2.571229 0.000000 18 Cl 2.857524 4.972224 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.770944 1.371790 0.185838 2 6 0 -1.021607 0.188254 -0.416528 3 6 0 1.675165 -0.636480 0.550762 4 6 0 0.401349 -1.107547 0.649352 5 6 0 1.582429 1.291549 -0.460905 6 6 0 0.566420 1.909877 0.194282 7 1 0 -1.504964 1.858237 0.828921 8 1 0 0.061278 -1.936403 0.027986 9 1 0 2.611797 1.621675 -0.364912 10 1 0 0.741918 2.735264 0.885449 11 7 0 2.551007 -1.326438 -0.413874 12 1 0 3.156710 -0.682827 -0.921425 13 1 0 3.165977 -1.976486 0.081012 14 1 0 -0.511041 -0.257508 -1.272150 15 1 0 1.436799 0.699362 -1.364244 16 1 0 -0.240513 -0.949636 1.505179 17 1 0 2.162509 -0.050255 1.338385 18 17 0 -2.560846 -0.581236 -0.121406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6157846 1.0696793 0.8266153 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3029529586 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001689 0.000310 0.007181 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.102241316827 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0038 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 -0.007493933 0.006037579 0.003123811 2 6 0.004690665 -0.009314407 -0.016403008 3 6 0.015082968 0.001123458 0.017432514 4 6 0.008905328 0.004020581 0.017442858 5 6 -0.014807948 0.007104617 -0.019932551 6 6 0.002939128 -0.004139992 0.000269374 7 1 0.000307278 -0.000975874 -0.000185980 8 1 -0.001001377 0.000812318 -0.001058285 9 1 -0.000770728 -0.001761171 0.000601082 10 1 -0.000079657 0.001591717 -0.000052201 11 7 -0.002122792 0.000946007 -0.000492294 12 1 -0.000061350 -0.001414162 0.001775564 13 1 0.000139721 -0.002136573 -0.001823525 14 1 -0.002083118 0.001571712 -0.000379375 15 1 0.000257373 -0.002942646 0.001756458 16 1 -0.003642019 0.001665600 -0.000009020 17 1 -0.000240445 -0.001727682 -0.001804475 18 17 -0.000019094 -0.000461083 -0.000260947 ------------------------------------------------------------------- Cartesian Forces: Max 0.019932551 RMS 0.006347975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010543431 RMS 0.002039599 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.37D-03 DEPred=-1.98D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 3.9181D+00 1.5370D+00 Trust test= 1.19D+00 RLast= 5.12D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.01354 0.01599 0.02180 0.02190 Eigenvalues --- 0.02403 0.02642 0.03074 0.03477 0.04081 Eigenvalues --- 0.04107 0.04282 0.04780 0.05211 0.06313 Eigenvalues --- 0.07678 0.08545 0.08709 0.09262 0.09882 Eigenvalues --- 0.10364 0.11596 0.12037 0.14839 0.15364 Eigenvalues --- 0.15665 0.15764 0.16027 0.16408 0.19111 Eigenvalues --- 0.30443 0.30525 0.31251 0.33689 0.33748 Eigenvalues --- 0.35015 0.36621 0.36936 0.37116 0.37257 Eigenvalues --- 0.40505 0.44638 0.47144 0.47681 0.48338 Eigenvalues --- 0.506741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21859333D-03 EMin= 5.09922042D-03 Quartic linear search produced a step of 0.22550. Iteration 1 RMS(Cart)= 0.02904769 RMS(Int)= 0.00150995 Iteration 2 RMS(Cart)= 0.00157613 RMS(Int)= 0.00016127 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00016124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016124 Iteration 1 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000547 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55388 0.00652 0.00118 0.01374 0.01493 2.56881 R2 2.72419 -0.00287 -0.00600 -0.00957 -0.01568 2.70851 R3 2.06056 0.00063 0.00081 0.00212 0.00293 2.06349 R4 4.15740 0.00752 0.00000 0.00000 -0.00001 4.15740 R5 2.06272 0.00003 -0.00168 -0.00125 -0.00290 2.05982 R6 4.47105 0.00456 0.03681 0.00378 0.04063 4.51169 R7 3.29944 0.00039 0.00209 0.00028 0.00237 3.30181 R8 2.57324 -0.00055 0.00266 -0.00019 0.00257 2.57582 R9 4.11829 0.01054 0.00000 0.00000 0.00000 4.11829 R10 2.78609 -0.00317 0.00331 -0.00958 -0.00627 2.77982 R11 4.43524 0.00380 0.03208 -0.00868 0.02341 4.45865 R12 2.07140 -0.00064 -0.00026 -0.00137 -0.00162 2.06977 R13 2.06036 -0.00074 -0.00028 -0.00263 -0.00291 2.05745 R14 4.32875 0.00421 0.03337 0.00929 0.04271 4.37146 R15 2.04349 -0.00057 0.00057 0.00025 0.00085 2.04434 R16 2.56605 -0.00111 0.00570 -0.00394 0.00164 2.56769 R17 2.05085 -0.00101 -0.00016 -0.00330 -0.00345 2.04740 R18 2.05964 -0.00025 0.00033 -0.00201 -0.00168 2.05796 R19 4.38089 0.00549 0.03278 -0.00255 0.03033 4.41122 R20 2.06125 -0.00005 0.00098 -0.00016 0.00082 2.06207 R21 1.92596 -0.00188 -0.00107 -0.00461 -0.00568 1.92028 R22 1.93239 -0.00237 -0.00104 -0.00591 -0.00695 1.92544 A1 2.09620 0.00118 -0.00101 0.00232 0.00118 2.09738 A2 2.12786 -0.00144 -0.00345 -0.00743 -0.01086 2.11701 A3 2.04264 0.00033 0.00398 0.00732 0.01132 2.05396 A4 2.23987 -0.00126 0.00108 -0.01175 -0.01038 2.22950 A5 1.56872 0.00028 -0.00914 -0.02116 -0.03022 1.53850 A6 2.06478 0.00039 -0.00323 0.00163 -0.00186 2.06292 A7 1.86069 -0.00177 0.01448 0.00937 0.02348 1.88417 A8 1.94430 0.00112 0.00294 0.01168 0.01453 1.95883 A9 1.51256 0.00088 -0.00902 0.01034 0.00104 1.51360 A10 2.02773 0.00016 -0.00070 0.00097 0.00021 2.02794 A11 1.73247 0.00036 0.00178 0.00194 0.00367 1.73614 A12 2.15184 -0.00012 -0.00113 -0.00876 -0.01009 2.14175 A13 1.36213 0.00090 -0.01604 -0.00437 -0.02039 1.34173 A14 2.04462 0.00048 0.00150 0.00849 0.01026 2.05488 A15 1.90397 -0.00235 0.01296 0.00237 0.01529 1.91926 A16 2.11006 0.00006 -0.00121 0.00301 0.00128 2.11133 A17 1.75533 -0.00004 -0.00461 -0.01453 -0.01905 1.73629 A18 2.16764 -0.00080 0.00036 -0.01552 -0.01529 2.15235 A19 1.24487 0.00027 -0.01660 -0.00415 -0.02076 1.22411 A20 1.95726 0.00133 0.00168 0.01979 0.02180 1.97906 A21 1.95333 -0.00145 0.01657 0.00604 0.02224 1.97557 A22 2.12762 -0.00105 -0.00173 -0.00751 -0.00948 2.11815 A23 2.14998 0.00006 0.00142 -0.00707 -0.00566 2.14432 A24 1.64716 0.00077 -0.00545 -0.01311 -0.01871 1.62846 A25 1.94477 0.00168 0.00179 0.01980 0.02162 1.96639 A26 1.44051 0.00086 -0.01175 0.00189 -0.00997 1.43054 A27 1.94145 -0.00362 0.01266 -0.00098 0.01154 1.95299 A28 2.11922 0.00071 -0.00082 -0.00033 -0.00137 2.11784 A29 2.02130 0.00124 0.00330 0.01327 0.01666 2.03796 A30 2.12931 -0.00192 -0.00290 -0.01200 -0.01479 2.11451 A31 1.96423 -0.00113 0.00081 -0.00726 -0.00647 1.95776 A32 1.91570 -0.00058 0.00189 -0.00412 -0.00224 1.91346 A33 1.85985 0.00077 0.00156 0.00410 0.00563 1.86548 A34 1.24540 0.00187 -0.01434 -0.00393 -0.01831 1.22709 A35 1.18037 0.00351 -0.01391 0.00384 -0.01006 1.17032 A36 1.18464 0.00172 -0.01617 -0.00166 -0.01780 1.16684 A37 1.20318 0.00281 -0.01409 0.00118 -0.01294 1.19024 D1 -0.52264 0.00182 -0.00742 0.01850 0.01093 -0.51171 D2 1.41941 -0.00066 0.00414 0.00925 0.01333 1.43274 D3 2.92293 0.00047 -0.01116 0.00952 -0.00170 2.92123 D4 2.81883 0.00133 -0.00479 0.00442 -0.00043 2.81839 D5 -1.52231 -0.00114 0.00677 -0.00483 0.00197 -1.52034 D6 -0.01879 -0.00001 -0.00853 -0.00457 -0.01306 -0.03185 D7 0.06800 0.00001 0.00347 -0.00504 -0.00158 0.06642 D8 -2.90201 0.00003 0.00646 -0.00987 -0.00337 -2.90538 D9 3.01925 0.00026 0.00022 0.00674 0.00694 3.02618 D10 0.04923 0.00029 0.00321 0.00192 0.00515 0.05438 D11 1.67256 -0.00107 0.00209 -0.01023 -0.00840 1.66417 D12 -0.13352 0.00075 0.00134 0.01626 0.01746 -0.11606 D13 -1.75600 0.00013 0.00471 -0.00287 0.00155 -1.75445 D14 -1.98139 0.00037 -0.00160 -0.01756 -0.01887 -2.00026 D15 0.29259 -0.00132 -0.00019 -0.03606 -0.03626 0.25633 D16 2.23596 0.00002 0.00132 -0.02027 -0.01922 2.21674 D17 -0.01972 -0.00039 -0.00102 -0.00870 -0.00969 -0.02941 D18 -1.31932 -0.00067 0.02112 0.00433 0.02541 -1.29391 D19 2.76705 0.00198 0.00221 0.02117 0.02333 2.79038 D20 1.39676 0.00080 -0.01820 -0.01259 -0.03074 1.36601 D21 0.09716 0.00051 0.00394 0.00044 0.00436 0.10151 D22 -2.09966 0.00317 -0.01498 0.01728 0.00228 -2.09738 D23 -2.78797 -0.00208 -0.00034 -0.01280 -0.01318 -2.80115 D24 2.19561 -0.00237 0.02180 0.00023 0.02193 2.21754 D25 -0.00121 0.00028 0.00289 0.01707 0.01985 0.01864 D26 2.45556 0.00058 0.01790 0.09800 0.11593 2.57148 D27 -1.75953 0.00044 0.02159 0.09579 0.11742 -1.64211 D28 0.80544 -0.00022 0.02351 0.09807 0.12153 0.92697 D29 2.87354 -0.00036 0.02720 0.09586 0.12302 2.99656 D30 -1.03574 0.00204 0.01673 0.09813 0.11485 -0.92089 D31 1.03236 0.00191 0.02041 0.09592 0.11634 1.14870 D32 1.92225 -0.00015 -0.00434 0.01266 0.00854 1.93079 D33 -2.35405 0.00003 -0.00676 0.01300 0.00654 -2.34751 D34 -0.34951 0.00097 -0.01002 0.02059 0.01036 -0.33915 D35 -1.85620 0.00110 -0.00951 -0.00770 -0.01727 -1.87348 D36 1.66207 -0.00055 -0.00839 -0.01031 -0.01874 1.64333 D37 0.16022 -0.00059 0.00335 -0.00901 -0.00567 0.15455 D38 -2.02862 0.00060 -0.00716 -0.01180 -0.01880 -2.04743 D39 2.17361 0.00052 -0.00598 -0.01898 -0.02578 2.14783 D40 0.30559 -0.00136 0.00016 -0.03808 -0.03792 0.26766 D41 1.96648 -0.00148 0.01096 -0.01140 -0.00051 1.96597 D42 -1.50281 0.00052 0.01342 0.01388 0.02724 -1.47557 D43 -0.14245 0.00077 0.00104 0.01762 0.01850 -0.12395 D44 -3.01305 0.00030 0.00958 0.00618 0.01572 -2.99733 D45 -0.05371 0.00060 0.00698 0.01387 0.02075 -0.03296 D46 0.52786 -0.00221 0.00467 -0.01456 -0.00979 0.51807 D47 -2.79599 -0.00191 0.00207 -0.00687 -0.00476 -2.80074 D48 -1.54830 0.00178 -0.00778 0.00022 -0.00740 -1.55570 D49 1.41104 0.00208 -0.01038 0.00791 -0.00237 1.40867 D50 -1.76556 0.00117 -0.00044 0.01379 0.01344 -1.75212 D51 1.73847 -0.00059 -0.00414 -0.00013 -0.00430 1.73417 D52 0.16490 -0.00080 0.00352 -0.00962 -0.00611 0.15879 D53 1.88208 0.00026 -0.00649 0.00575 -0.00115 1.88093 D54 -2.27813 -0.00088 -0.00832 -0.00040 -0.00846 -2.28658 D55 -0.35577 0.00122 -0.01017 0.02153 0.01114 -0.34463 Item Value Threshold Converged? Maximum Force 0.005722 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.141164 0.001800 NO RMS Displacement 0.029150 0.001200 NO Predicted change in Energy=-7.589766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336444 -0.613447 -0.198643 2 6 0 1.017069 -0.636613 -0.322400 3 6 0 0.990022 1.520953 1.722605 4 6 0 1.560623 0.289379 1.597778 5 6 0 -0.349080 1.810424 0.027797 6 6 0 -1.018866 0.628257 0.017636 7 1 0 -0.911547 -1.534773 -0.085644 8 1 0 2.596447 0.181379 1.280299 9 1 0 -0.836967 2.732408 0.320617 10 1 0 -2.061487 0.567434 0.333806 11 7 0 1.862225 2.672008 1.442913 12 1 0 1.351172 3.450530 1.036304 13 1 0 2.273072 3.009412 2.312117 14 1 0 1.665253 0.149888 -0.708920 15 1 0 0.557647 1.980844 -0.550806 16 1 0 1.158132 -0.601733 2.060656 17 1 0 0.087923 1.697771 2.318075 18 17 0 1.826568 -2.183214 -0.247619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359356 0.000000 3 C 3.163284 2.972855 0.000000 4 C 2.764251 2.199999 1.363064 0.000000 5 C 2.434458 2.824357 2.179303 2.902651 0.000000 6 C 1.433284 2.420857 2.781988 3.043920 1.358763 7 H 1.091950 2.140633 4.027803 3.503294 3.394051 8 H 3.379476 2.394199 2.137918 1.088755 3.591473 9 H 3.422704 3.898875 2.602130 3.653488 1.083435 10 H 2.157256 3.370140 3.485637 3.846377 2.137991 11 N 4.280545 3.844163 1.471017 2.406630 2.763105 12 H 4.570454 4.320005 2.079592 3.217452 2.568636 13 H 5.122363 4.670303 2.051646 2.901111 3.678502 14 H 2.202238 1.090011 2.871946 2.313279 2.712502 15 H 2.766544 2.667268 2.359416 2.912632 1.089026 16 H 2.708934 2.387482 2.156000 1.081820 3.496099 17 H 3.443208 3.644828 1.095277 2.161306 2.334318 18 Cl 2.673049 1.747243 4.278136 3.096762 4.556144 6 7 8 9 10 6 C 0.000000 7 H 2.168152 0.000000 8 H 3.855451 4.137270 0.000000 9 H 2.133621 4.287126 4.383728 0.000000 10 H 1.091202 2.432606 4.768776 2.487316 0.000000 11 N 3.809071 5.265673 2.601684 2.923839 4.588558 12 H 3.823610 5.588553 3.506793 2.411609 4.522387 13 H 4.665984 6.044890 3.027705 3.703397 5.354006 14 H 2.821563 3.141092 2.196612 3.740383 3.892327 15 H 2.153605 3.838551 3.278372 1.808086 3.104856 16 H 3.228951 3.124219 1.814103 4.257306 3.836001 17 H 2.767826 4.150440 3.109520 2.432229 3.136072 18 Cl 4.008893 2.818508 2.918655 5.619667 4.798030 11 12 13 14 15 11 N 0.000000 12 H 1.016171 0.000000 13 H 1.018898 1.634682 0.000000 14 H 3.321186 3.746824 4.203926 0.000000 15 H 2.480836 2.304035 3.492416 2.145738 0.000000 16 H 3.405104 4.184184 3.787703 2.914216 3.721562 17 H 2.205265 2.512151 2.548591 3.747881 2.920831 18 Cl 5.141241 5.797718 5.806461 2.383734 4.363653 16 17 18 16 H 0.000000 17 H 2.549378 0.000000 18 Cl 2.876808 4.966661 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.745868 1.373272 0.192374 2 6 0 -1.013980 0.192993 -0.426420 3 6 0 1.664166 -0.643006 0.556691 4 6 0 0.386044 -1.103155 0.668990 5 6 0 1.593896 1.276416 -0.472991 6 6 0 0.588212 1.897211 0.197419 7 1 0 -1.482645 1.855293 0.838262 8 1 0 0.024842 -1.913522 0.037939 9 1 0 2.624135 1.593506 -0.363936 10 1 0 0.792273 2.715315 0.890084 11 7 0 2.516627 -1.327666 -0.427405 12 1 0 3.191339 -0.698702 -0.853751 13 1 0 3.048809 -2.063872 0.034046 14 1 0 -0.502341 -0.241343 -1.285315 15 1 0 1.428571 0.690108 -1.375703 16 1 0 -0.236297 -0.923432 1.535435 17 1 0 2.158687 -0.069978 1.348347 18 17 0 -2.558740 -0.565417 -0.124115 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6243731 1.0761872 0.8339220 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6297573165 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000100 -0.000094 0.004422 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.101147148998 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0037 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 0.001055596 -0.000173221 0.000471945 2 6 -0.003141571 -0.009523217 -0.013330052 3 6 0.015153575 -0.000421107 0.017096542 4 6 0.006802816 0.003924733 0.014944724 5 6 -0.014073254 0.005698092 -0.017531672 6 6 -0.000041497 -0.000560881 0.000385100 7 1 0.000301255 0.000029474 0.000056634 8 1 -0.000294410 0.000268484 0.000419863 9 1 -0.000312175 -0.000268206 -0.000311490 10 1 -0.000083066 0.000137585 -0.000213605 11 7 -0.002292515 0.000366160 -0.000629712 12 1 -0.000302844 0.000477366 0.001261943 13 1 0.001411663 -0.000976923 -0.000611279 14 1 -0.001110474 0.001010996 -0.000463130 15 1 0.000410962 -0.001618490 0.001610486 16 1 -0.002063316 0.001205571 -0.000321788 17 1 -0.000710573 -0.000821334 -0.002078688 18 17 -0.000710170 0.001244918 -0.000755821 ------------------------------------------------------------------- Cartesian Forces: Max 0.017531672 RMS 0.005542216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010312797 RMS 0.001830873 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.09D-03 DEPred=-7.59D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 3.9181D+00 9.9064D-01 Trust test= 1.44D+00 RLast= 3.30D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.01301 0.01412 0.02179 0.02186 Eigenvalues --- 0.02407 0.02722 0.03064 0.03458 0.04050 Eigenvalues --- 0.04081 0.04307 0.04697 0.05365 0.06202 Eigenvalues --- 0.07682 0.08562 0.08586 0.09293 0.09908 Eigenvalues --- 0.10377 0.11694 0.12197 0.14935 0.15354 Eigenvalues --- 0.15715 0.15922 0.16411 0.16528 0.19252 Eigenvalues --- 0.30419 0.30503 0.31189 0.33736 0.33756 Eigenvalues --- 0.35078 0.36531 0.36901 0.37167 0.37265 Eigenvalues --- 0.40410 0.46125 0.47338 0.47679 0.50413 Eigenvalues --- 0.569491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44695195D-03 EMin= 2.09175677D-03 Quartic linear search produced a step of 1.14944. Iteration 1 RMS(Cart)= 0.04678997 RMS(Int)= 0.02289370 Iteration 2 RMS(Cart)= 0.02224168 RMS(Int)= 0.00113535 Iteration 3 RMS(Cart)= 0.00107021 RMS(Int)= 0.00037375 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00037375 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037375 Iteration 1 RMS(Cart)= 0.00004527 RMS(Int)= 0.00004407 Iteration 2 RMS(Cart)= 0.00002437 RMS(Int)= 0.00004923 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00005552 Iteration 4 RMS(Cart)= 0.00000718 RMS(Int)= 0.00005963 Iteration 5 RMS(Cart)= 0.00000394 RMS(Int)= 0.00006203 Iteration 6 RMS(Cart)= 0.00000217 RMS(Int)= 0.00006339 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00006414 Iteration 8 RMS(Cart)= 0.00000068 RMS(Int)= 0.00006456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56881 -0.00025 0.01716 -0.00487 0.01238 2.58119 R2 2.70851 0.00149 -0.01802 -0.00039 -0.01848 2.69003 R3 2.06349 -0.00018 0.00337 -0.00054 0.00282 2.06631 R4 4.15740 0.00796 -0.00001 0.00000 0.00000 4.15739 R5 2.05982 0.00083 -0.00333 0.00044 -0.00266 2.05716 R6 4.51169 0.00389 0.04671 -0.01950 0.02774 4.53942 R7 3.30181 -0.00146 0.00273 -0.00913 -0.00640 3.29541 R8 2.57582 0.00058 0.00296 0.00784 0.01089 2.58671 R9 4.11829 0.01031 0.00000 0.00000 0.00001 4.11829 R10 2.77982 -0.00081 -0.00721 -0.00198 -0.00918 2.77064 R11 4.45865 0.00357 0.02691 -0.03515 -0.00832 4.45033 R12 2.06977 -0.00015 -0.00186 0.00052 -0.00153 2.06825 R13 2.05745 -0.00043 -0.00335 -0.00292 -0.00627 2.05118 R14 4.37146 0.00362 0.04910 -0.00867 0.04092 4.41239 R15 2.04434 -0.00029 0.00098 0.00023 0.00129 2.04563 R16 2.56769 0.00094 0.00189 0.00760 0.00932 2.57701 R17 2.04740 -0.00017 -0.00397 -0.00130 -0.00527 2.04213 R18 2.05796 0.00020 -0.00193 -0.00103 -0.00296 2.05500 R19 4.41122 0.00522 0.03486 -0.02845 0.00684 4.41806 R20 2.06207 0.00001 0.00094 0.00074 0.00169 2.06376 R21 1.92028 0.00001 -0.00653 -0.00068 -0.00721 1.91307 R22 1.92544 -0.00028 -0.00799 -0.00187 -0.00986 1.91557 A1 2.09738 0.00121 0.00135 -0.00086 0.00039 2.09777 A2 2.11701 -0.00084 -0.01248 -0.00377 -0.01632 2.10069 A3 2.05396 -0.00032 0.01302 0.00586 0.01883 2.07279 A4 2.22950 -0.00044 -0.01193 -0.01148 -0.02282 2.20668 A5 1.53850 0.00122 -0.03474 -0.01749 -0.05209 1.48641 A6 2.06292 0.00013 -0.00213 0.00189 -0.00030 2.06262 A7 1.88417 -0.00239 0.02699 0.00242 0.02753 1.91170 A8 1.95883 0.00038 0.01670 0.00885 0.02503 1.98386 A9 1.51360 0.00102 0.00120 0.02244 0.02329 1.53689 A10 2.02794 0.00088 0.00024 0.01037 0.01058 2.03852 A11 1.73614 0.00039 0.00422 -0.00165 0.00281 1.73894 A12 2.14175 -0.00029 -0.01159 -0.01146 -0.02322 2.11853 A13 1.34173 0.00112 -0.02344 0.00172 -0.02175 1.31999 A14 2.05488 -0.00008 0.01179 0.00647 0.01837 2.07325 A15 1.91926 -0.00242 0.01758 -0.00897 0.00861 1.92787 A16 2.11133 0.00017 0.00147 0.00450 0.00517 2.11651 A17 1.73629 0.00020 -0.02189 -0.01163 -0.03330 1.70299 A18 2.15235 -0.00012 -0.01758 -0.01566 -0.03315 2.11921 A19 1.22411 0.00091 -0.02386 0.01369 -0.00993 1.21418 A20 1.97906 0.00030 0.02506 0.01509 0.03973 2.01879 A21 1.97557 -0.00193 0.02557 -0.00406 0.01935 1.99492 A22 2.11815 0.00018 -0.01089 -0.00098 -0.01207 2.10607 A23 2.14432 -0.00033 -0.00650 -0.00613 -0.01309 2.13124 A24 1.62846 0.00112 -0.02150 -0.00720 -0.02893 1.59952 A25 1.96639 0.00065 0.02485 0.01081 0.03560 2.00200 A26 1.43054 0.00122 -0.01146 0.01186 0.00007 1.43060 A27 1.95299 -0.00367 0.01327 -0.01262 0.00018 1.95317 A28 2.11784 0.00047 -0.00158 0.00201 0.00012 2.11796 A29 2.03796 -0.00012 0.01915 0.00291 0.02218 2.06014 A30 2.11451 -0.00034 -0.01701 -0.00302 -0.01995 2.09456 A31 1.95776 -0.00012 -0.00743 0.00143 -0.00601 1.95175 A32 1.91346 0.00056 -0.00257 0.01033 0.00775 1.92122 A33 1.86548 -0.00002 0.00648 0.00549 0.01195 1.87743 A34 1.22709 0.00228 -0.02105 0.00373 -0.01759 1.20950 A35 1.17032 0.00347 -0.01156 0.01525 0.00372 1.17404 A36 1.16684 0.00221 -0.02046 0.00852 -0.01216 1.15468 A37 1.19024 0.00278 -0.01487 0.01220 -0.00286 1.18738 D1 -0.51171 0.00125 0.01256 0.01717 0.02929 -0.48242 D2 1.43274 -0.00096 0.01533 0.00290 0.01813 1.45087 D3 2.92123 0.00085 -0.00195 0.01881 0.01643 2.93766 D4 2.81839 0.00096 -0.00050 0.00877 0.00819 2.82658 D5 -1.52034 -0.00125 0.00227 -0.00550 -0.00297 -1.52331 D6 -0.03185 0.00056 -0.01501 0.01042 -0.00467 -0.03652 D7 0.06642 -0.00010 -0.00182 -0.00418 -0.00601 0.06041 D8 -2.90538 -0.00016 -0.00387 -0.01634 -0.02043 -2.92581 D9 3.02618 0.00012 0.00797 0.00292 0.01106 3.03724 D10 0.05438 0.00006 0.00592 -0.00924 -0.00336 0.05102 D11 1.66417 -0.00016 -0.00965 -0.00724 -0.01774 1.64643 D12 -0.11606 0.00045 0.02007 0.02012 0.04040 -0.07566 D13 -1.75445 0.00019 0.00179 -0.00954 -0.00848 -1.76292 D14 -2.00026 -0.00027 -0.02169 -0.02773 -0.04951 -2.04977 D15 0.25633 -0.00080 -0.04168 -0.04638 -0.08881 0.16752 D16 2.21674 -0.00024 -0.02209 -0.02956 -0.05143 2.16531 D17 -0.02941 -0.00005 -0.01114 0.00747 -0.00384 -0.03325 D18 -1.29391 -0.00122 0.02920 -0.00172 0.02753 -1.26639 D19 2.79038 0.00133 0.02682 0.02545 0.05190 2.84227 D20 1.36601 0.00146 -0.03534 0.00946 -0.02604 1.33998 D21 0.10151 0.00029 0.00501 0.00027 0.00532 0.10684 D22 -2.09738 0.00284 0.00262 0.02744 0.02969 -2.06769 D23 -2.80115 -0.00159 -0.01514 -0.01052 -0.02578 -2.82693 D24 2.21754 -0.00277 0.02520 -0.01971 0.00558 2.22312 D25 0.01864 -0.00021 0.02281 0.00746 0.02995 0.04859 D26 2.57148 0.00061 0.13325 0.14789 0.28099 2.85248 D27 -1.64211 0.00088 0.13496 0.16245 0.29727 -1.34484 D28 0.92697 -0.00019 0.13969 0.15099 0.29053 1.21750 D29 2.99656 0.00008 0.14140 0.16555 0.30681 -2.97982 D30 -0.92089 0.00201 0.13202 0.16093 0.29324 -0.62765 D31 1.14870 0.00228 0.13373 0.17549 0.30951 1.45821 D32 1.93079 -0.00091 0.00982 0.00223 0.01210 1.94289 D33 -2.34751 0.00001 0.00751 0.01334 0.02094 -2.32657 D34 -0.33915 0.00047 0.01190 0.02152 0.03343 -0.30571 D35 -1.87348 0.00152 -0.01986 0.01024 -0.00967 -1.88315 D36 1.64333 -0.00023 -0.02154 -0.00870 -0.03026 1.61307 D37 0.15455 -0.00032 -0.00651 -0.00833 -0.01487 0.13968 D38 -2.04743 0.00040 -0.02161 -0.01853 -0.03975 -2.08718 D39 2.14783 0.00030 -0.02963 -0.02686 -0.05689 2.09094 D40 0.26766 -0.00081 -0.04359 -0.04924 -0.09334 0.17432 D41 1.96597 -0.00130 -0.00058 -0.01279 -0.01412 1.95185 D42 -1.47557 -0.00003 0.03131 0.00270 0.03381 -1.44176 D43 -0.12395 0.00044 0.02126 0.02209 0.04348 -0.08047 D44 -2.99733 -0.00007 0.01807 -0.00898 0.00898 -2.98835 D45 -0.03296 0.00002 0.02385 0.00432 0.02781 -0.00515 D46 0.51807 -0.00187 -0.01125 -0.02350 -0.03426 0.48381 D47 -2.80074 -0.00178 -0.00547 -0.01020 -0.01543 -2.81617 D48 -1.55570 0.00204 -0.00851 0.00056 -0.00785 -1.56355 D49 1.40867 0.00212 -0.00272 0.01386 0.01098 1.41965 D50 -1.75212 0.00121 0.01545 0.01525 0.03097 -1.72115 D51 1.73417 -0.00038 -0.00495 0.00380 -0.00136 1.73281 D52 0.15879 -0.00051 -0.00702 -0.00899 -0.01602 0.14277 D53 1.88093 -0.00046 -0.00133 0.00671 0.00502 1.88595 D54 -2.28658 -0.00044 -0.00972 0.00645 -0.00317 -2.28976 D55 -0.34463 0.00070 0.01280 0.02250 0.03523 -0.30940 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.361709 0.001800 NO RMS Displacement 0.066134 0.001200 NO Predicted change in Energy=-1.484596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319883 -0.612515 -0.177407 2 6 0 1.038577 -0.623065 -0.319446 3 6 0 0.967530 1.533520 1.711786 4 6 0 1.538871 0.293244 1.617064 5 6 0 -0.350953 1.811094 -0.001087 6 6 0 -1.009724 0.617230 0.018060 7 1 0 -0.870152 -1.549557 -0.055840 8 1 0 2.567704 0.170112 1.293768 9 1 0 -0.854293 2.723076 0.286553 10 1 0 -2.055219 0.575243 0.330865 11 7 0 1.823866 2.681500 1.398017 12 1 0 1.282271 3.519673 1.227712 13 1 0 2.447679 2.872648 2.173815 14 1 0 1.653800 0.184442 -0.712501 15 1 0 0.564552 1.957084 -0.569507 16 1 0 1.086455 -0.573486 2.081724 17 1 0 0.058226 1.698891 2.298031 18 17 0 1.862456 -2.158227 -0.245036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365906 0.000000 3 C 3.135594 2.963412 0.000000 4 C 2.737789 2.199997 1.368827 0.000000 5 C 2.430213 2.820864 2.179306 2.914398 0.000000 6 C 1.423504 2.418218 2.760041 3.026073 1.363693 7 H 1.093445 2.138018 4.000867 3.463801 3.400962 8 H 3.333919 2.360047 2.143404 1.085439 3.589990 9 H 3.409841 3.891895 2.601033 3.660817 1.080647 10 H 2.163447 3.380891 3.458648 3.827704 2.131207 11 N 4.234165 3.806115 1.466158 2.415154 2.728541 12 H 4.649326 4.428923 2.068379 3.259951 2.663946 13 H 5.033290 4.519063 2.048799 2.790919 3.699924 14 H 2.194741 1.088604 2.857997 2.334934 2.677899 15 H 2.745689 2.635222 2.355015 2.915262 1.087458 16 H 2.661387 2.402159 2.142539 1.082502 3.477134 17 H 3.407838 3.633697 1.094470 2.152178 2.337939 18 Cl 2.675145 1.743857 4.273060 3.095454 4.551286 6 7 8 9 10 6 C 0.000000 7 H 2.172535 0.000000 8 H 3.824309 4.074010 0.000000 9 H 2.128575 4.286359 4.386590 0.000000 10 H 1.092094 2.463474 4.739487 2.461173 0.000000 11 N 3.767589 5.222382 2.621304 2.899934 4.541193 12 H 3.891102 5.654867 3.588350 2.466831 4.540137 13 H 4.657019 5.961146 2.844748 3.806199 5.380579 14 H 2.795602 3.131819 2.204663 3.705847 3.872746 15 H 2.149137 3.823449 3.267672 1.825570 3.095700 16 H 3.173402 3.057810 1.835186 4.225691 3.775606 17 H 2.740214 4.117646 3.105348 2.434685 3.098222 18 Cl 4.002724 2.805961 2.878620 5.611633 4.811621 11 12 13 14 15 11 N 0.000000 12 H 1.012354 0.000000 13 H 1.013678 1.634603 0.000000 14 H 3.273914 3.876368 4.023371 0.000000 15 H 2.445772 2.487328 3.451122 2.085466 0.000000 16 H 3.406782 4.185884 3.706380 2.950259 3.702052 17 H 2.212019 2.441130 2.665074 3.728635 2.923321 18 Cl 5.111172 5.894417 5.612756 2.397949 4.327311 16 17 18 16 H 0.000000 17 H 2.503546 0.000000 18 Cl 2.920170 4.959818 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.720728 1.367553 0.205000 2 6 0 -1.006455 0.192198 -0.429507 3 6 0 1.658962 -0.643126 0.560237 4 6 0 0.373809 -1.091658 0.704765 5 6 0 1.603128 1.261145 -0.498070 6 6 0 0.606480 1.882128 0.195276 7 1 0 -1.463780 1.840798 0.852715 8 1 0 -0.018031 -1.889123 0.081317 9 1 0 2.630913 1.575876 -0.386712 10 1 0 0.843671 2.703279 0.875071 11 7 0 2.486377 -1.319902 -0.443247 12 1 0 3.307549 -0.777942 -0.681608 13 1 0 2.803007 -2.214615 -0.087190 14 1 0 -0.480899 -0.223820 -1.287282 15 1 0 1.404677 0.661901 -1.383558 16 1 0 -0.212203 -0.851924 1.582791 17 1 0 2.152704 -0.064809 1.347404 18 17 0 -2.556672 -0.548809 -0.131554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6387544 1.0815951 0.8419768 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0113313588 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001725 -0.000132 0.004627 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.993633505634E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0037 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 0.007635092 -0.007630263 -0.002680602 2 6 -0.009904181 -0.008104594 -0.010812226 3 6 0.018404938 -0.004253951 0.017078173 4 6 0.001890353 0.008323238 0.012215829 5 6 -0.015098123 -0.001160450 -0.014578177 6 6 -0.003098573 0.007967268 0.000004644 7 1 -0.000494314 0.001386292 0.000426218 8 1 0.000436141 -0.000689583 0.002580663 9 1 0.000670502 0.001563544 -0.001456857 10 1 0.000344914 -0.001703356 -0.000240555 11 7 -0.004998801 -0.002016566 -0.000048668 12 1 -0.000724075 0.002182212 0.000928976 13 1 0.003282440 -0.000240245 0.000155728 14 1 0.000892758 0.000122762 -0.000774504 15 1 0.000494223 0.001080918 0.000827859 16 1 0.001175357 0.000211728 -0.000316069 17 1 -0.000709927 0.001285393 -0.002337270 18 17 -0.000198725 0.001675652 -0.000973163 ------------------------------------------------------------------- Cartesian Forces: Max 0.018404938 RMS 0.005884919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010643955 RMS 0.002129379 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.78D-03 DEPred=-1.48D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 3.9181D+00 2.3148D+00 Trust test= 1.20D+00 RLast= 7.72D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.01144 0.01371 0.02176 0.02182 Eigenvalues --- 0.02413 0.02739 0.03105 0.03454 0.03987 Eigenvalues --- 0.04058 0.04543 0.04612 0.05297 0.06096 Eigenvalues --- 0.07710 0.08605 0.08669 0.09296 0.09900 Eigenvalues --- 0.11334 0.11993 0.12375 0.15090 0.15408 Eigenvalues --- 0.15785 0.15942 0.16418 0.18229 0.19440 Eigenvalues --- 0.30402 0.30483 0.31207 0.33745 0.33778 Eigenvalues --- 0.35164 0.36614 0.36930 0.37245 0.37296 Eigenvalues --- 0.40994 0.46895 0.47503 0.47683 0.51714 Eigenvalues --- 0.597411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35128820D-03 EMin= 1.09283771D-03 Quartic linear search produced a step of 0.62766. Iteration 1 RMS(Cart)= 0.04442974 RMS(Int)= 0.02817157 Iteration 2 RMS(Cart)= 0.02708831 RMS(Int)= 0.00164836 Iteration 3 RMS(Cart)= 0.00160823 RMS(Int)= 0.00035844 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00035843 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035843 Iteration 1 RMS(Cart)= 0.00004830 RMS(Int)= 0.00004658 Iteration 2 RMS(Cart)= 0.00002599 RMS(Int)= 0.00005202 Iteration 3 RMS(Cart)= 0.00001407 RMS(Int)= 0.00005867 Iteration 4 RMS(Cart)= 0.00000766 RMS(Int)= 0.00006302 Iteration 5 RMS(Cart)= 0.00000420 RMS(Int)= 0.00006555 Iteration 6 RMS(Cart)= 0.00000232 RMS(Int)= 0.00006699 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00006778 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00006823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58119 -0.00392 0.00777 -0.00101 0.00678 2.58797 R2 2.69003 0.00680 -0.01160 0.00807 -0.00367 2.68637 R3 2.06631 -0.00089 0.00177 -0.00142 0.00035 2.06666 R4 4.15739 0.00860 0.00000 0.00000 0.00000 4.15739 R5 2.05716 0.00175 -0.00167 0.00283 0.00133 2.05849 R6 4.53942 0.00349 0.01741 -0.01571 0.00213 4.54155 R7 3.29541 -0.00161 -0.00402 -0.00378 -0.00779 3.28762 R8 2.58671 -0.00190 0.00684 -0.00262 0.00438 2.59109 R9 4.11829 0.01064 0.00000 0.00000 0.00000 4.11829 R10 2.77064 -0.00171 -0.00576 -0.01153 -0.01729 2.75334 R11 4.45033 0.00368 -0.00522 -0.02907 -0.03435 4.41598 R12 2.06825 0.00031 -0.00096 0.00004 -0.00102 2.06723 R13 2.05118 -0.00028 -0.00393 -0.00271 -0.00664 2.04454 R14 4.41239 0.00328 0.02569 -0.00910 0.01723 4.42962 R15 2.04563 -0.00022 0.00081 -0.00138 -0.00038 2.04525 R16 2.57701 -0.00064 0.00585 -0.00260 0.00308 2.58009 R17 2.04213 0.00062 -0.00331 -0.00019 -0.00349 2.03863 R18 2.05500 0.00109 -0.00186 -0.00049 -0.00230 2.05269 R19 4.41806 0.00497 0.00430 -0.02794 -0.02331 4.39476 R20 2.06376 -0.00033 0.00106 -0.00097 0.00008 2.06384 R21 1.91307 0.00204 -0.00453 0.00177 -0.00276 1.91032 R22 1.91557 0.00209 -0.00619 0.00125 -0.00494 1.91064 A1 2.09777 0.00038 0.00025 -0.00230 -0.00219 2.09558 A2 2.10069 0.00103 -0.01024 0.00643 -0.00384 2.09685 A3 2.07279 -0.00141 0.01182 -0.00391 0.00789 2.08068 A4 2.20668 0.00017 -0.01432 -0.00458 -0.01850 2.18817 A5 1.48641 0.00250 -0.03269 -0.00080 -0.03351 1.45290 A6 2.06262 0.00068 -0.00019 0.00604 0.00594 2.06856 A7 1.91170 -0.00311 0.01728 -0.00286 0.01252 1.92423 A8 1.98386 -0.00091 0.01571 -0.00365 0.01161 1.99546 A9 1.53689 0.00096 0.01462 0.01461 0.02920 1.56609 A10 2.03852 0.00149 0.00664 0.01283 0.01927 2.05779 A11 1.73894 0.00057 0.00176 -0.00097 0.00105 1.73999 A12 2.11853 0.00040 -0.01458 -0.00183 -0.01664 2.10189 A13 1.31999 0.00109 -0.01365 -0.00640 -0.01985 1.30013 A14 2.07325 -0.00140 0.01153 -0.00370 0.00764 2.08089 A15 1.92787 -0.00276 0.00541 -0.01076 -0.00551 1.92236 A16 2.11651 0.00056 0.00325 0.00483 0.00775 2.12425 A17 1.70299 0.00047 -0.02090 -0.00402 -0.02507 1.67792 A18 2.11921 0.00089 -0.02080 -0.00622 -0.02699 2.09222 A19 1.21418 0.00159 -0.00623 0.02019 0.01435 1.22853 A20 2.01879 -0.00140 0.02494 -0.00013 0.02437 2.04316 A21 1.99492 -0.00234 0.01214 -0.00535 0.00446 1.99938 A22 2.10607 0.00145 -0.00758 0.00555 -0.00209 2.10399 A23 2.13124 -0.00002 -0.00821 -0.00149 -0.01022 2.12102 A24 1.59952 0.00199 -0.01816 0.00292 -0.01558 1.58395 A25 2.00200 -0.00121 0.02235 -0.00447 0.01793 2.01993 A26 1.43060 0.00154 0.00004 0.01153 0.01159 1.44220 A27 1.95317 -0.00397 0.00011 -0.01143 -0.01178 1.94139 A28 2.11796 -0.00005 0.00008 -0.00169 -0.00191 2.11605 A29 2.06014 -0.00175 0.01392 -0.00458 0.00944 2.06958 A30 2.09456 0.00178 -0.01252 0.00637 -0.00609 2.08848 A31 1.95175 0.00043 -0.00377 0.00197 -0.00192 1.94983 A32 1.92122 0.00174 0.00487 0.01487 0.01962 1.94084 A33 1.87743 -0.00048 0.00750 0.00904 0.01633 1.89376 A34 1.20950 0.00269 -0.01104 0.00379 -0.00755 1.20195 A35 1.17404 0.00356 0.00233 0.01262 0.01500 1.18904 A36 1.15468 0.00269 -0.00763 0.00690 -0.00092 1.15376 A37 1.18738 0.00302 -0.00180 0.01201 0.01008 1.19746 D1 -0.48242 0.00052 0.01838 0.00537 0.02353 -0.45890 D2 1.45087 -0.00146 0.01138 0.00030 0.01152 1.46239 D3 2.93766 0.00090 0.01031 0.01576 0.02571 2.96337 D4 2.82658 0.00069 0.00514 0.00415 0.00932 2.83591 D5 -1.52331 -0.00130 -0.00186 -0.00092 -0.00269 -1.52600 D6 -0.03652 0.00107 -0.00293 0.01454 0.01151 -0.02501 D7 0.06041 -0.00016 -0.00377 -0.00678 -0.01052 0.04989 D8 -2.92581 -0.00014 -0.01282 -0.00805 -0.02102 -2.94683 D9 3.03724 -0.00009 0.00694 -0.00459 0.00245 3.03969 D10 0.05102 -0.00008 -0.00211 -0.00587 -0.00805 0.04297 D11 1.64643 0.00078 -0.01113 0.00192 -0.00977 1.63666 D12 -0.07566 -0.00013 0.02536 0.00744 0.03314 -0.04252 D13 -1.76292 0.00063 -0.00532 -0.00673 -0.01241 -1.77533 D14 -2.04977 -0.00023 -0.03107 -0.01141 -0.04283 -2.09260 D15 0.16752 0.00040 -0.05574 -0.01710 -0.07347 0.09405 D16 2.16531 -0.00060 -0.03228 -0.01588 -0.04773 2.11758 D17 -0.03325 0.00063 -0.00241 0.02584 0.02323 -0.01002 D18 -1.26639 -0.00148 0.01728 0.00492 0.02225 -1.24414 D19 2.84227 0.00067 0.03257 0.01890 0.05101 2.89329 D20 1.33998 0.00224 -0.01634 0.01912 0.00260 1.34258 D21 0.10684 0.00013 0.00334 -0.00180 0.00162 0.10846 D22 -2.06769 0.00228 0.01864 0.01218 0.03039 -2.03730 D23 -2.82693 -0.00066 -0.01618 0.00328 -0.01291 -2.83984 D24 2.22312 -0.00276 0.00350 -0.01764 -0.01389 2.20923 D25 0.04859 -0.00062 0.01880 -0.00366 0.01487 0.06347 D26 2.85248 0.00043 0.17637 0.11209 0.28808 3.14056 D27 -1.34484 0.00127 0.18658 0.13464 0.32096 -1.02389 D28 1.21750 -0.00042 0.18236 0.11920 0.30144 1.51894 D29 -2.97982 0.00042 0.19257 0.14175 0.33431 -2.64551 D30 -0.62765 0.00204 0.18405 0.13431 0.31870 -0.30895 D31 1.45821 0.00287 0.19427 0.15686 0.35157 1.80978 D32 1.94289 -0.00114 0.00760 0.00251 0.01000 1.95289 D33 -2.32657 0.00036 0.01314 0.01555 0.02857 -2.29800 D34 -0.30571 -0.00054 0.02099 0.01084 0.03182 -0.27389 D35 -1.88315 0.00149 -0.00607 0.00795 0.00134 -1.88181 D36 1.61307 -0.00038 -0.01900 -0.01824 -0.03743 1.57564 D37 0.13968 0.00020 -0.00933 -0.00391 -0.01343 0.12625 D38 -2.08718 0.00031 -0.02495 -0.00467 -0.02953 -2.11671 D39 2.09094 -0.00001 -0.03571 -0.00993 -0.04551 2.04543 D40 0.17432 0.00046 -0.05858 -0.01801 -0.07682 0.09750 D41 1.95185 -0.00093 -0.00886 -0.00762 -0.01672 1.93514 D42 -1.44176 -0.00064 0.02122 -0.01340 0.00786 -1.43390 D43 -0.08047 -0.00020 0.02729 0.00799 0.03544 -0.04503 D44 -2.98835 -0.00050 0.00564 -0.00885 -0.00329 -2.99163 D45 -0.00515 -0.00083 0.01746 -0.00853 0.00868 0.00354 D46 0.48381 -0.00108 -0.02150 -0.00654 -0.02770 0.45611 D47 -2.81617 -0.00141 -0.00968 -0.00622 -0.01573 -2.83190 D48 -1.56355 0.00239 -0.00493 0.00598 0.00107 -1.56248 D49 1.41965 0.00206 0.00689 0.00630 0.01304 1.43269 D50 -1.72115 0.00048 0.01944 0.00180 0.02112 -1.70003 D51 1.73281 -0.00052 -0.00085 0.00225 0.00103 1.73385 D52 0.14277 0.00002 -0.01006 -0.00411 -0.01427 0.12850 D53 1.88595 -0.00065 0.00315 0.00720 0.01030 1.89624 D54 -2.28976 0.00045 -0.00199 0.01180 0.00979 -2.27996 D55 -0.30940 -0.00036 0.02211 0.01110 0.03306 -0.27634 Item Value Threshold Converged? Maximum Force 0.005753 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.420757 0.001800 NO RMS Displacement 0.068974 0.001200 NO Predicted change in Energy=-1.469451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307198 -0.615343 -0.161517 2 6 0 1.054365 -0.612218 -0.308665 3 6 0 0.948742 1.545616 1.707049 4 6 0 1.522698 0.302372 1.636632 5 6 0 -0.355699 1.808596 -0.018828 6 6 0 -1.007491 0.609333 0.013415 7 1 0 -0.843614 -1.559845 -0.034242 8 1 0 2.551845 0.167587 1.331264 9 1 0 -0.868384 2.718743 0.250605 10 1 0 -2.057544 0.572743 0.311438 11 7 0 1.773775 2.697684 1.368036 12 1 0 1.258868 3.563711 1.450367 13 1 0 2.589216 2.751347 1.963377 14 1 0 1.644160 0.214538 -0.702623 15 1 0 0.573852 1.935283 -0.566368 16 1 0 1.029506 -0.545767 2.093572 17 1 0 0.024947 1.698141 2.272754 18 17 0 1.899722 -2.131614 -0.249696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369494 0.000000 3 C 3.120684 2.954743 0.000000 4 C 2.724712 2.199997 1.371146 0.000000 5 C 2.428619 2.816491 2.179306 2.921922 0.000000 6 C 1.421564 2.418092 2.751704 3.021740 1.365323 7 H 1.093630 2.139072 3.986042 3.443705 3.403630 8 H 3.318960 2.353701 2.147118 1.081924 3.601314 9 H 3.406009 3.886520 2.607566 3.671128 1.078799 10 H 2.167706 3.387128 3.454269 3.827189 2.129011 11 N 4.200729 3.779461 1.457007 2.423366 2.692309 12 H 4.745021 4.535901 2.057856 3.277290 2.801034 13 H 4.923310 4.339528 2.051985 2.691041 3.672933 14 H 2.188446 1.089306 2.839349 2.344053 2.647269 15 H 2.728708 2.605199 2.336838 2.901709 1.086239 16 H 2.622412 2.403284 2.128334 1.082300 3.453122 17 H 3.374642 3.614026 1.093931 2.143848 2.325606 18 Cl 2.679057 1.739733 4.272615 3.102365 4.545930 6 7 8 9 10 6 C 0.000000 7 H 2.175882 0.000000 8 H 3.821091 4.046946 0.000000 9 H 2.127256 4.288131 4.401611 0.000000 10 H 1.092139 2.478115 4.738213 2.454204 0.000000 11 N 3.732513 5.190729 2.647288 2.868815 4.506748 12 H 3.991186 5.733701 3.635881 2.584299 4.608865 13 H 4.618103 5.861841 2.660221 3.858710 5.391437 14 H 2.774857 3.127969 2.227733 3.673223 3.854770 15 H 2.143581 3.808975 3.261627 1.833385 3.090519 16 H 3.132198 3.010736 1.845943 4.201849 3.735900 17 H 2.712203 4.085476 3.100680 2.434903 3.074094 18 Cl 4.004236 2.810557 2.865488 5.607019 4.825803 11 12 13 14 15 11 N 0.000000 12 H 1.010896 0.000000 13 H 1.011065 1.641018 0.000000 14 H 3.235807 4.000098 3.799485 0.000000 15 H 2.400623 2.681091 3.335755 2.031032 0.000000 16 H 3.405923 4.165829 3.649741 2.962191 3.665858 17 H 2.208167 2.383114 2.789343 3.698082 2.901405 18 Cl 5.094609 5.978096 5.405220 2.403099 4.289273 16 17 18 16 H 0.000000 17 H 2.465029 0.000000 18 Cl 2.960252 4.954247 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.703258 1.365692 0.215256 2 6 0 -1.001123 0.190032 -0.420837 3 6 0 1.656497 -0.646627 0.562812 4 6 0 0.368775 -1.084470 0.736321 5 6 0 1.608603 1.244715 -0.518812 6 6 0 0.623354 1.875622 0.184996 7 1 0 -1.443176 1.841162 0.865238 8 1 0 -0.044576 -1.886359 0.139098 9 1 0 2.636451 1.558636 -0.425068 10 1 0 0.878665 2.707028 0.845563 11 7 0 2.469848 -1.305221 -0.450886 12 1 0 3.398771 -0.909524 -0.500268 13 1 0 2.552444 -2.295901 -0.266538 14 1 0 -0.463912 -0.217851 -1.276187 15 1 0 1.382137 0.622634 -1.379999 16 1 0 -0.186846 -0.789602 1.617066 17 1 0 2.147679 -0.049503 1.336677 18 17 0 -2.556686 -0.536115 -0.138694 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6498710 1.0844621 0.8471395 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3061749003 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002317 -0.000430 0.003734 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.976232587277E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0036 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 0.011011214 -0.010274950 -0.004304722 2 6 -0.014369530 -0.006468550 -0.010789922 3 6 0.019918052 -0.006047702 0.017874438 4 6 -0.000705629 0.010303671 0.011437476 5 6 -0.016893819 -0.005113885 -0.014547592 6 6 -0.004061150 0.010643438 -0.000335373 7 1 -0.000653512 0.001975432 0.000514267 8 1 0.000776542 -0.001660744 0.003289455 9 1 0.001225784 0.002510644 -0.001766646 10 1 0.000561094 -0.002491406 -0.000122470 11 7 -0.005981549 -0.001367749 0.002249112 12 1 0.000096738 0.002756167 0.000774267 13 1 0.003784769 0.000010532 -0.000684480 14 1 0.001840634 -0.000657908 -0.000671718 15 1 0.000671058 0.003017559 -0.000329036 16 1 0.003377571 -0.001197513 0.000035762 17 1 -0.000741991 0.002857674 -0.002046655 18 17 0.000143723 0.001205291 -0.000576164 ------------------------------------------------------------------- Cartesian Forces: Max 0.019918052 RMS 0.006662344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011609765 RMS 0.002470912 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.74D-03 DEPred=-1.47D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-01 DXNew= 3.9181D+00 2.4371D+00 Trust test= 1.18D+00 RLast= 8.12D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.01032 0.01348 0.02174 0.02178 Eigenvalues --- 0.02417 0.02707 0.03043 0.03497 0.03855 Eigenvalues --- 0.04049 0.04558 0.04728 0.05129 0.06083 Eigenvalues --- 0.07718 0.08636 0.08706 0.09247 0.09855 Eigenvalues --- 0.11626 0.12102 0.12333 0.15135 0.15394 Eigenvalues --- 0.15824 0.15994 0.16479 0.17164 0.19563 Eigenvalues --- 0.30424 0.30662 0.31117 0.33730 0.33750 Eigenvalues --- 0.35199 0.36334 0.36953 0.37258 0.37358 Eigenvalues --- 0.40747 0.46057 0.47449 0.47689 0.50969 Eigenvalues --- 0.572591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.88143911D-03 EMin= 8.66635220D-04 Quartic linear search produced a step of 0.90738. Iteration 1 RMS(Cart)= 0.04476077 RMS(Int)= 0.04093845 Iteration 2 RMS(Cart)= 0.03889078 RMS(Int)= 0.00339599 Iteration 3 RMS(Cart)= 0.00344874 RMS(Int)= 0.00039394 Iteration 4 RMS(Cart)= 0.00002199 RMS(Int)= 0.00039360 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00039360 Iteration 1 RMS(Cart)= 0.00004631 RMS(Int)= 0.00004491 Iteration 2 RMS(Cart)= 0.00002543 RMS(Int)= 0.00005014 Iteration 3 RMS(Cart)= 0.00001405 RMS(Int)= 0.00005667 Iteration 4 RMS(Cart)= 0.00000782 RMS(Int)= 0.00006106 Iteration 5 RMS(Cart)= 0.00000438 RMS(Int)= 0.00006368 Iteration 6 RMS(Cart)= 0.00000246 RMS(Int)= 0.00006519 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.00006606 Iteration 8 RMS(Cart)= 0.00000079 RMS(Int)= 0.00006654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58797 -0.00654 0.00615 -0.00987 -0.00380 2.58417 R2 2.68637 0.00842 -0.00333 0.01461 0.01107 2.69744 R3 2.06666 -0.00133 0.00032 -0.00360 -0.00328 2.06338 R4 4.15739 0.00919 0.00000 0.00000 0.00000 4.15739 R5 2.05849 0.00186 0.00120 0.00358 0.00484 2.06333 R6 4.54155 0.00356 0.00193 -0.02864 -0.02631 4.51524 R7 3.28762 -0.00100 -0.00707 -0.00148 -0.00855 3.27907 R8 2.59109 -0.00159 0.00397 -0.00029 0.00391 2.59500 R9 4.11829 0.01161 0.00000 0.00000 0.00000 4.11829 R10 2.75334 -0.00063 -0.01569 -0.00935 -0.02504 2.72830 R11 4.41598 0.00452 -0.03117 -0.03475 -0.06596 4.35002 R12 2.06723 0.00077 -0.00092 0.00108 0.00022 2.06745 R13 2.04454 0.00002 -0.00603 -0.00140 -0.00743 2.03711 R14 4.42962 0.00317 0.01563 -0.02435 -0.00798 4.42163 R15 2.04525 0.00010 -0.00035 -0.00142 -0.00152 2.04373 R16 2.58009 -0.00105 0.00279 -0.00602 -0.00337 2.57671 R17 2.03863 0.00109 -0.00317 0.00166 -0.00151 2.03712 R18 2.05269 0.00207 -0.00209 0.00252 0.00042 2.05312 R19 4.39476 0.00536 -0.02115 -0.04169 -0.06291 4.33184 R20 2.06384 -0.00049 0.00008 -0.00205 -0.00198 2.06187 R21 1.91032 0.00237 -0.00250 0.00304 0.00054 1.91086 R22 1.91064 0.00265 -0.00448 0.00313 -0.00135 1.90929 A1 2.09558 0.00026 -0.00199 -0.00379 -0.00597 2.08961 A2 2.09685 0.00152 -0.00348 0.01208 0.00866 2.10551 A3 2.08068 -0.00181 0.00716 -0.00964 -0.00243 2.07825 A4 2.18817 0.00072 -0.01679 0.00151 -0.01516 2.17302 A5 1.45290 0.00326 -0.03041 0.01151 -0.01897 1.43393 A6 2.06856 0.00049 0.00539 0.00652 0.01200 2.08057 A7 1.92423 -0.00343 0.01136 -0.01095 -0.00117 1.92305 A8 1.99546 -0.00127 0.01053 -0.01020 0.00009 1.99555 A9 1.56609 0.00047 0.02650 0.00950 0.03626 1.60235 A10 2.05779 0.00227 0.01748 0.01779 0.03486 2.09264 A11 1.73999 0.00053 0.00095 -0.00129 -0.00027 1.73972 A12 2.10189 0.00053 -0.01510 0.00186 -0.01378 2.08811 A13 1.30013 0.00156 -0.01801 0.01170 -0.00603 1.29411 A14 2.08089 -0.00239 0.00694 -0.01565 -0.00930 2.07159 A15 1.92236 -0.00305 -0.00500 -0.01959 -0.02490 1.89747 A16 2.12425 0.00101 0.00703 0.00807 0.01514 2.13939 A17 1.67792 0.00050 -0.02275 0.00454 -0.01857 1.65935 A18 2.09222 0.00166 -0.02449 0.00647 -0.01804 2.07418 A19 1.22853 0.00196 0.01302 0.02776 0.04115 1.26968 A20 2.04316 -0.00268 0.02211 -0.01929 0.00261 2.04577 A21 1.99938 -0.00264 0.00404 -0.01206 -0.01002 1.98935 A22 2.10399 0.00222 -0.00189 0.00952 0.00754 2.11152 A23 2.12102 0.00005 -0.00927 0.00744 -0.00210 2.11892 A24 1.58395 0.00266 -0.01414 0.01866 0.00419 1.58814 A25 2.01993 -0.00215 0.01627 -0.02105 -0.00463 2.01530 A26 1.44220 0.00147 0.01052 0.01189 0.02251 1.46471 A27 1.94139 -0.00420 -0.01069 -0.01632 -0.02720 1.91419 A28 2.11605 -0.00015 -0.00173 0.00000 -0.00199 2.11407 A29 2.06958 -0.00250 0.00856 -0.01387 -0.00523 2.06435 A30 2.08848 0.00263 -0.00552 0.01393 0.00848 2.09696 A31 1.94983 0.00182 -0.00174 0.01676 0.01403 1.96386 A32 1.94084 0.00217 0.01780 0.02112 0.03795 1.97879 A33 1.89376 -0.00109 0.01482 0.00969 0.02288 1.91664 A34 1.20195 0.00302 -0.00685 0.01037 0.00319 1.20514 A35 1.18904 0.00362 0.01361 0.01496 0.02861 1.21765 A36 1.15376 0.00294 -0.00084 0.01256 0.01155 1.16530 A37 1.19746 0.00330 0.00915 0.01789 0.02708 1.22454 D1 -0.45890 0.00021 0.02135 -0.00629 0.01512 -0.44378 D2 1.46239 -0.00160 0.01045 -0.01139 -0.00124 1.46115 D3 2.96337 0.00067 0.02333 0.00487 0.02806 2.99143 D4 2.83591 0.00063 0.00846 0.00473 0.01336 2.84926 D5 -1.52600 -0.00118 -0.00244 -0.00037 -0.00300 -1.52900 D6 -0.02501 0.00109 0.01044 0.01589 0.02630 0.00128 D7 0.04989 -0.00002 -0.00955 0.00063 -0.00893 0.04096 D8 -2.94683 -0.00001 -0.01907 -0.00088 -0.01993 -2.96676 D9 3.03969 -0.00014 0.00222 -0.00839 -0.00622 3.03347 D10 0.04297 -0.00013 -0.00730 -0.00990 -0.01722 0.02575 D11 1.63666 0.00142 -0.00887 0.00694 -0.00207 1.63459 D12 -0.04252 -0.00058 0.03007 -0.00051 0.02995 -0.01257 D13 -1.77533 0.00121 -0.01126 -0.00152 -0.01260 -1.78794 D14 -2.09260 -0.00024 -0.03886 -0.00405 -0.04326 -2.13586 D15 0.09405 0.00133 -0.06667 0.00054 -0.06641 0.02764 D16 2.11758 -0.00045 -0.04331 -0.00851 -0.05140 2.06618 D17 -0.01002 0.00053 0.02107 0.02467 0.04576 0.03574 D18 -1.24414 -0.00198 0.02019 -0.01006 0.01023 -1.23391 D19 2.89329 0.00013 0.04629 -0.00157 0.04452 2.93780 D20 1.34258 0.00269 0.00236 0.03830 0.04050 1.38308 D21 0.10846 0.00018 0.00147 0.00357 0.00497 0.11343 D22 -2.03730 0.00229 0.02757 0.01206 0.03926 -1.99804 D23 -2.83984 -0.00052 -0.01172 0.01322 0.00161 -2.83823 D24 2.20923 -0.00303 -0.01260 -0.02151 -0.03392 2.17530 D25 0.06347 -0.00092 0.01350 -0.01302 0.00036 0.06383 D26 3.14056 0.00006 0.26140 0.05994 0.32059 -2.82204 D27 -1.02389 0.00146 0.29123 0.09891 0.39018 -0.63371 D28 1.51894 -0.00079 0.27352 0.05986 0.33310 1.85204 D29 -2.64551 0.00061 0.30334 0.09883 0.40269 -2.24283 D30 -0.30895 0.00162 0.28918 0.07438 0.36340 0.05445 D31 1.80978 0.00302 0.31901 0.11334 0.43299 2.24277 D32 1.95289 -0.00189 0.00908 -0.01865 -0.00958 1.94332 D33 -2.29800 0.00043 0.02592 0.00075 0.02644 -2.27156 D34 -0.27389 -0.00131 0.02887 -0.01031 0.01847 -0.25542 D35 -1.88181 0.00202 0.00121 0.02242 0.02249 -1.85932 D36 1.57564 0.00013 -0.03396 0.00487 -0.02896 1.54667 D37 0.12625 0.00059 -0.01219 0.00589 -0.00652 0.11973 D38 -2.11671 0.00036 -0.02680 -0.00448 -0.03150 -2.14821 D39 2.04543 -0.00037 -0.04130 -0.00892 -0.04986 1.99557 D40 0.09750 0.00141 -0.06970 0.00049 -0.06898 0.02853 D41 1.93514 -0.00090 -0.01517 0.00062 -0.01417 1.92097 D42 -1.43390 -0.00082 0.00713 -0.02095 -0.01346 -1.44736 D43 -0.04503 -0.00065 0.03216 -0.00052 0.03178 -0.01325 D44 -2.99163 -0.00072 -0.00298 -0.02029 -0.02334 -3.01498 D45 0.00354 -0.00116 0.00788 -0.02106 -0.01327 -0.00974 D46 0.45611 -0.00084 -0.02513 -0.00073 -0.02575 0.43036 D47 -2.83190 -0.00127 -0.01427 -0.00150 -0.01568 -2.84759 D48 -1.56248 0.00241 0.00097 0.00395 0.00494 -1.55754 D49 1.43269 0.00198 0.01183 0.00319 0.01501 1.44770 D50 -1.70003 0.00003 0.01917 -0.01030 0.00858 -1.69144 D51 1.73385 -0.00079 0.00094 0.00357 0.00430 1.73814 D52 0.12850 0.00043 -0.01295 0.00615 -0.00691 0.12159 D53 1.89624 -0.00102 0.00934 0.00177 0.01116 1.90740 D54 -2.27996 0.00076 0.00889 0.00799 0.01704 -2.26293 D55 -0.27634 -0.00117 0.03000 -0.01083 0.01895 -0.25739 Item Value Threshold Converged? Maximum Force 0.007330 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.569987 0.001800 NO RMS Displacement 0.080629 0.001200 NO Predicted change in Energy=-2.029717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296154 -0.626405 -0.156016 2 6 0 1.064419 -0.605166 -0.291692 3 6 0 0.935737 1.563895 1.708426 4 6 0 1.505095 0.315324 1.657279 5 6 0 -0.365580 1.799853 -0.023706 6 6 0 -1.010744 0.598914 0.003645 7 1 0 -0.827805 -1.571378 -0.027149 8 1 0 2.540037 0.159454 1.399070 9 1 0 -0.885363 2.714489 0.211552 10 1 0 -2.066422 0.550066 0.275014 11 7 0 1.719749 2.726958 1.366316 12 1 0 1.312122 3.584680 1.713655 13 1 0 2.683732 2.661666 1.661753 14 1 0 1.634339 0.242337 -0.677836 15 1 0 0.583634 1.920994 -0.538215 16 1 0 0.973354 -0.518839 2.094372 17 1 0 -0.010481 1.705747 2.238980 18 17 0 1.942095 -2.101683 -0.258877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367485 0.000000 3 C 3.129075 2.953279 0.000000 4 C 2.723856 2.199997 1.373213 0.000000 5 C 2.430855 2.810841 2.179307 2.920439 0.000000 6 C 1.427424 2.417299 2.761566 3.023967 1.363539 7 H 1.091895 2.141042 3.994025 3.440838 3.402773 8 H 3.328640 2.370817 2.154515 1.077995 3.627370 9 H 3.412308 3.882655 2.623147 3.682446 1.077998 10 H 2.168807 3.384949 3.477855 3.836861 2.131681 11 N 4.198381 3.779087 1.443756 2.438589 2.672131 12 H 4.880108 4.651622 2.055545 3.275531 3.003117 13 H 4.795353 4.136461 2.064647 2.625742 3.589121 14 H 2.180324 1.091869 2.815814 2.339828 2.617904 15 H 2.722011 2.583294 2.301932 2.871839 1.086463 16 H 2.586014 2.389362 2.118526 1.081493 3.413991 17 H 3.355078 3.591661 1.094046 2.137434 2.292312 18 Cl 2.682682 1.735210 4.280128 3.115212 4.539014 6 7 8 9 10 6 C 0.000000 7 H 2.178207 0.000000 8 H 3.840362 4.046263 0.000000 9 H 2.129460 4.292895 4.435287 0.000000 10 H 1.091093 2.475076 4.757683 2.466506 0.000000 11 N 3.720354 5.187242 2.695556 2.849605 4.501655 12 H 4.151461 5.847617 3.652248 2.800444 4.763730 13 H 4.544602 5.753429 2.520062 3.852831 5.380136 14 H 2.754638 3.126518 2.267311 3.640254 3.833831 15 H 2.140922 3.801317 3.268579 1.830229 3.092504 16 H 3.091465 2.975377 1.843373 4.177829 3.700387 17 H 2.687438 4.067298 3.098647 2.427641 3.069146 18 Cl 4.010162 2.829711 2.866891 5.604581 4.835806 11 12 13 14 15 11 N 0.000000 12 H 1.011183 0.000000 13 H 1.010350 1.654075 0.000000 14 H 3.218571 4.122416 3.525344 0.000000 15 H 2.359571 2.893003 3.130314 1.985287 0.000000 16 H 3.409160 4.135043 3.637054 2.949819 3.610427 17 H 2.190459 2.357039 2.916462 3.654425 2.848178 18 Cl 5.099653 6.051650 5.189252 2.400972 4.255041 16 17 18 16 H 0.000000 17 H 2.436725 0.000000 18 Cl 2.996938 4.954631 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.703815 1.367959 0.219730 2 6 0 -1.000449 0.186469 -0.401644 3 6 0 1.663987 -0.649222 0.559740 4 6 0 0.374237 -1.073064 0.766176 5 6 0 1.603945 1.235682 -0.532467 6 6 0 0.627494 1.880259 0.167748 7 1 0 -1.433780 1.852580 0.871288 8 1 0 -0.059529 -1.897730 0.224101 9 1 0 2.631218 1.557722 -0.476970 10 1 0 0.879494 2.730197 0.803819 11 7 0 2.478985 -1.287651 -0.446550 12 1 0 3.465852 -1.110562 -0.315311 13 1 0 2.316559 -2.281970 -0.522410 14 1 0 -0.449053 -0.220917 -1.251455 15 1 0 1.364537 0.578813 -1.364098 16 1 0 -0.156546 -0.722209 1.640703 17 1 0 2.151957 -0.016956 1.307445 18 17 0 -2.556235 -0.537877 -0.145116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6503379 1.0835245 0.8477203 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4095304676 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003191 -0.000679 0.001022 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.953032268646E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0035 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 0.008927947 -0.007634618 -0.003578925 2 6 -0.013872642 -0.004516048 -0.013630223 3 6 0.020698958 -0.008614887 0.019804559 4 6 -0.001702071 0.013286372 0.012752274 5 6 -0.018542941 -0.005938421 -0.017931651 6 6 -0.002880630 0.007711461 -0.000930344 7 1 -0.000539647 0.001517599 0.000295482 8 1 0.000806399 -0.001844393 0.002618170 9 1 0.001308073 0.002553257 -0.000942050 10 1 0.000443526 -0.002035682 0.000152182 11 7 -0.003898827 0.000602768 0.004032940 12 1 0.001076011 0.001571042 0.000375922 13 1 0.001913505 -0.000311598 -0.001197000 14 1 0.002050670 -0.001538788 -0.000294022 15 1 0.000146570 0.003515417 -0.001625935 16 1 0.004188123 -0.002298112 0.000702175 17 1 -0.000623455 0.004063990 -0.000841802 18 17 0.000500430 -0.000089359 0.000238248 ------------------------------------------------------------------- Cartesian Forces: Max 0.020698958 RMS 0.007053269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013239613 RMS 0.002548766 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.32D-03 DEPred=-2.03D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-01 DXNew= 4.0988D+00 2.8558D+00 Trust test= 1.14D+00 RLast= 9.52D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.01057 0.01344 0.02171 0.02178 Eigenvalues --- 0.02412 0.02620 0.02993 0.03430 0.03582 Eigenvalues --- 0.04124 0.04421 0.04606 0.04947 0.06147 Eigenvalues --- 0.07715 0.08638 0.08750 0.09112 0.09797 Eigenvalues --- 0.10260 0.11733 0.12085 0.15027 0.15200 Eigenvalues --- 0.15625 0.15846 0.16150 0.16506 0.19442 Eigenvalues --- 0.30583 0.30721 0.31221 0.33627 0.33749 Eigenvalues --- 0.35119 0.36198 0.36961 0.37230 0.37283 Eigenvalues --- 0.40465 0.44659 0.47450 0.47694 0.49780 Eigenvalues --- 0.543711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63973168D-03 EMin= 1.13428971D-03 Quartic linear search produced a step of 0.63889. Iteration 1 RMS(Cart)= 0.04644971 RMS(Int)= 0.01703570 Iteration 2 RMS(Cart)= 0.01641619 RMS(Int)= 0.00077816 Iteration 3 RMS(Cart)= 0.00067385 RMS(Int)= 0.00034071 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00034071 Iteration 1 RMS(Cart)= 0.00001725 RMS(Int)= 0.00001643 Iteration 2 RMS(Cart)= 0.00000931 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00002070 Iteration 4 RMS(Cart)= 0.00000276 RMS(Int)= 0.00002224 Iteration 5 RMS(Cart)= 0.00000152 RMS(Int)= 0.00002315 Iteration 6 RMS(Cart)= 0.00000084 RMS(Int)= 0.00002366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58417 -0.00540 -0.00242 -0.01179 -0.01430 2.56987 R2 2.69744 0.00610 0.00707 0.01255 0.01951 2.71695 R3 2.06338 -0.00102 -0.00209 -0.00323 -0.00532 2.05806 R4 4.15739 0.00972 0.00000 0.00000 0.00000 4.15739 R5 2.06333 0.00114 0.00309 0.00143 0.00454 2.06788 R6 4.51524 0.00412 -0.01681 -0.00556 -0.02217 4.49307 R7 3.27907 0.00033 -0.00546 0.00480 -0.00066 3.27842 R8 2.59500 -0.00302 0.00250 -0.00650 -0.00389 2.59111 R9 4.11829 0.01324 0.00000 0.00000 0.00000 4.11829 R10 2.72830 0.00025 -0.01600 -0.00478 -0.02077 2.70753 R11 4.35002 0.00605 -0.04214 0.00046 -0.04170 4.30832 R12 2.06745 0.00124 0.00014 0.00192 0.00203 2.06948 R13 2.03711 0.00041 -0.00474 0.00140 -0.00335 2.03377 R14 4.42163 0.00343 -0.00510 -0.00941 -0.01423 4.40740 R15 2.04373 0.00040 -0.00097 -0.00130 -0.00223 2.04150 R16 2.57671 -0.00086 -0.00215 -0.00560 -0.00778 2.56894 R17 2.03712 0.00133 -0.00097 0.00431 0.00335 2.04047 R18 2.05312 0.00243 0.00027 0.00325 0.00357 2.05669 R19 4.33184 0.00647 -0.04020 -0.01489 -0.05505 4.27679 R20 2.06187 -0.00030 -0.00126 -0.00135 -0.00262 2.05925 R21 1.91086 0.00103 0.00035 0.00194 0.00229 1.91315 R22 1.90929 0.00150 -0.00086 0.00326 0.00240 1.91168 A1 2.08961 0.00039 -0.00381 -0.00267 -0.00663 2.08298 A2 2.10551 0.00107 0.00553 0.01285 0.01837 2.12388 A3 2.07825 -0.00150 -0.00155 -0.01243 -0.01394 2.06431 A4 2.17302 0.00106 -0.00968 0.01364 0.00392 2.17693 A5 1.43393 0.00334 -0.01212 0.01810 0.00597 1.43990 A6 2.08057 -0.00010 0.00767 0.00140 0.00903 2.08960 A7 1.92305 -0.00337 -0.00075 -0.00533 -0.00657 1.91648 A8 1.99555 -0.00089 0.00006 -0.01580 -0.01575 1.97980 A9 1.60235 -0.00027 0.02317 -0.00965 0.01356 1.61591 A10 2.09264 0.00161 0.02227 0.00516 0.02726 2.11991 A11 1.73972 0.00024 -0.00017 0.00177 0.00155 1.74127 A12 2.08811 0.00110 -0.00880 0.01417 0.00504 2.09315 A13 1.29411 0.00234 -0.00385 0.02466 0.02058 1.31468 A14 2.07159 -0.00245 -0.00594 -0.02388 -0.03002 2.04157 A15 1.89747 -0.00344 -0.01591 -0.01202 -0.02812 1.86935 A16 2.13939 0.00104 0.00967 0.00353 0.01291 2.15230 A17 1.65935 0.00062 -0.01187 0.01322 0.00123 1.66058 A18 2.07418 0.00189 -0.01153 0.02108 0.00940 2.08358 A19 1.26968 0.00173 0.02629 0.01608 0.04236 1.31204 A20 2.04577 -0.00289 0.00167 -0.03248 -0.03099 2.01479 A21 1.98935 -0.00283 -0.00640 -0.00195 -0.00891 1.98044 A22 2.11152 0.00235 0.00482 0.01229 0.01681 2.12833 A23 2.11892 -0.00013 -0.00134 0.01353 0.01231 2.13122 A24 1.58814 0.00303 0.00268 0.02791 0.03059 1.61872 A25 2.01530 -0.00202 -0.00296 -0.03183 -0.03481 1.98049 A26 1.46471 0.00088 0.01438 -0.00467 0.00915 1.47385 A27 1.91419 -0.00426 -0.01738 -0.00359 -0.02132 1.89287 A28 2.11407 -0.00041 -0.00127 -0.00018 -0.00151 2.11255 A29 2.06435 -0.00191 -0.00334 -0.01697 -0.02030 2.04405 A30 2.09696 0.00229 0.00542 0.01614 0.02157 2.11853 A31 1.96386 0.00227 0.00897 0.01551 0.02309 1.98695 A32 1.97879 0.00044 0.02425 0.00174 0.02462 2.00341 A33 1.91664 -0.00092 0.01462 0.00156 0.01407 1.93071 A34 1.20514 0.00319 0.00204 0.00399 0.00588 1.21102 A35 1.21765 0.00372 0.01828 -0.00041 0.01785 1.23551 A36 1.16530 0.00295 0.00738 0.00247 0.00978 1.17508 A37 1.22454 0.00360 0.01730 0.00628 0.02357 1.24811 D1 -0.44378 0.00034 0.00966 -0.02096 -0.01127 -0.45504 D2 1.46115 -0.00139 -0.00079 -0.01388 -0.01482 1.44633 D3 2.99143 0.00019 0.01792 -0.01504 0.00292 2.99434 D4 2.84926 0.00076 0.00853 -0.00259 0.00609 2.85535 D5 -1.52900 -0.00098 -0.00192 0.00449 0.00254 -1.52646 D6 0.00128 0.00061 0.01680 0.00333 0.02027 0.02155 D7 0.04096 0.00011 -0.00571 0.00638 0.00062 0.04158 D8 -2.96676 0.00021 -0.01274 0.01382 0.00100 -2.96576 D9 3.03347 -0.00008 -0.00397 -0.00951 -0.01334 3.02013 D10 0.02575 0.00002 -0.01100 -0.00207 -0.01296 0.01279 D11 1.63459 0.00147 -0.00132 0.00982 0.00852 1.64310 D12 -0.01257 -0.00085 0.01913 -0.01535 0.00394 -0.00863 D13 -1.78794 0.00171 -0.00805 0.00645 -0.00138 -1.78931 D14 -2.13586 -0.00014 -0.02764 0.01325 -0.01444 -2.15030 D15 0.02764 0.00188 -0.04243 0.03373 -0.00874 0.01890 D16 2.06618 0.00005 -0.03284 0.01123 -0.02157 2.04462 D17 0.03574 -0.00009 0.02924 0.00717 0.03672 0.07246 D18 -1.23391 -0.00245 0.00654 -0.02010 -0.01353 -1.24744 D19 2.93780 -0.00025 0.02844 -0.03606 -0.00758 2.93022 D20 1.38308 0.00280 0.02588 0.03684 0.06288 1.44595 D21 0.11343 0.00045 0.00318 0.00957 0.01262 0.12606 D22 -1.99804 0.00265 0.02508 -0.00639 0.01857 -1.97947 D23 -2.83823 -0.00079 0.00103 0.03013 0.03129 -2.80694 D24 2.17530 -0.00314 -0.02167 0.00286 -0.01896 2.15634 D25 0.06383 -0.00094 0.00023 -0.01310 -0.01301 0.05082 D26 -2.82204 0.00019 0.20482 0.02868 0.23317 -2.58887 D27 -0.63371 0.00117 0.24928 0.04501 0.29492 -0.33879 D28 1.85204 -0.00099 0.21281 0.01402 0.22611 2.07814 D29 -2.24283 -0.00001 0.25727 0.03034 0.28786 -1.95497 D30 0.05445 0.00140 0.23217 0.01169 0.24347 0.29792 D31 2.24277 0.00239 0.27663 0.02801 0.30523 2.54800 D32 1.94332 -0.00181 -0.00612 -0.02958 -0.03538 1.90793 D33 -2.27156 -0.00010 0.01689 -0.02364 -0.00655 -2.27810 D34 -0.25542 -0.00163 0.01180 -0.04135 -0.02945 -0.28488 D35 -1.85932 0.00237 0.01437 0.01755 0.03156 -1.82776 D36 1.54667 0.00108 -0.01850 0.03587 0.01786 1.56453 D37 0.11973 0.00072 -0.00416 0.01937 0.01524 0.13498 D38 -2.14821 0.00052 -0.02012 0.00302 -0.01706 -2.16527 D39 1.99557 -0.00022 -0.03185 0.00493 -0.02683 1.96874 D40 0.02853 0.00194 -0.04407 0.03486 -0.00904 0.01948 D41 1.92097 -0.00091 -0.00905 0.01435 0.00541 1.92637 D42 -1.44736 -0.00056 -0.00860 -0.02211 -0.02998 -1.47734 D43 -0.01325 -0.00090 0.02031 -0.01622 0.00415 -0.00910 D44 -3.01498 -0.00050 -0.01491 -0.01201 -0.02711 -3.04209 D45 -0.00974 -0.00092 -0.00848 -0.02213 -0.03077 -0.04051 D46 0.43036 -0.00090 -0.01645 0.01716 0.00089 0.43125 D47 -2.84759 -0.00132 -0.01002 0.00705 -0.00278 -2.85036 D48 -1.55754 0.00224 0.00316 -0.00128 0.00186 -1.55568 D49 1.44770 0.00181 0.00959 -0.01139 -0.00180 1.44590 D50 -1.69144 -0.00015 0.00548 -0.02000 -0.01429 -1.70573 D51 1.73814 -0.00123 0.00274 0.00090 0.00378 1.74192 D52 0.12159 0.00061 -0.00442 0.02023 0.01586 0.13745 D53 1.90740 -0.00146 0.00713 -0.01649 -0.00954 1.89787 D54 -2.26293 0.00052 0.01088 -0.00709 0.00411 -2.25882 D55 -0.25739 -0.00154 0.01211 -0.04272 -0.03060 -0.28799 Item Value Threshold Converged? Maximum Force 0.006325 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.410651 0.001800 NO RMS Displacement 0.059362 0.001200 NO Predicted change in Energy=-1.565958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291017 -0.643249 -0.168053 2 6 0 1.063568 -0.604824 -0.282050 3 6 0 0.931775 1.584256 1.706937 4 6 0 1.487069 0.331338 1.663261 5 6 0 -0.381387 1.785927 -0.020578 6 6 0 -1.019954 0.585866 -0.009771 7 1 0 -0.827792 -1.581861 -0.037765 8 1 0 2.528579 0.153122 1.458930 9 1 0 -0.899212 2.710502 0.186594 10 1 0 -2.076269 0.507425 0.246178 11 7 0 1.698265 2.753285 1.392812 12 1 0 1.414045 3.578899 1.905179 13 1 0 2.700958 2.629530 1.444445 14 1 0 1.633165 0.248338 -0.662977 15 1 0 0.575896 1.927394 -0.518682 16 1 0 0.948774 -0.502152 2.090588 17 1 0 -0.026271 1.739911 2.214093 18 17 0 1.971572 -2.082800 -0.252569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359917 0.000000 3 C 3.157940 2.960661 0.000000 4 C 2.732237 2.199997 1.371154 0.000000 5 C 2.435325 2.805700 2.179307 2.905559 0.000000 6 C 1.437750 2.415148 2.784442 3.024729 1.359422 7 H 1.089079 2.142783 4.020493 3.451435 3.397288 8 H 3.351329 2.398280 2.158573 1.076223 3.650055 9 H 3.426853 3.881176 2.632942 3.679036 1.079770 10 H 2.163969 3.372640 3.513077 3.838816 2.139708 11 N 4.234381 3.805903 1.432763 2.446134 2.694143 12 H 5.003205 4.733956 2.061670 3.257378 3.185415 13 H 4.718384 4.015331 2.071596 2.608274 3.515510 14 H 2.177695 1.094272 2.809470 2.332298 2.614436 15 H 2.735450 2.589585 2.279863 2.852807 1.088353 16 H 2.580397 2.377631 2.121456 1.080313 3.385506 17 H 3.379964 3.593920 1.095119 2.139554 2.263179 18 Cl 2.683050 1.734863 4.285807 3.119809 4.534014 6 7 8 9 10 6 C 0.000000 7 H 2.176407 0.000000 8 H 3.864768 4.063925 0.000000 9 H 2.137105 4.298816 4.461926 0.000000 10 H 1.089709 2.450394 4.775032 2.498513 0.000000 11 N 3.748821 5.217375 2.730318 2.864206 4.539358 12 H 4.306928 5.952672 3.630052 3.009784 4.936449 13 H 4.487370 5.690768 2.482443 3.814442 5.362935 14 H 2.753115 3.129988 2.305064 3.632762 3.828001 15 H 2.146025 3.810051 3.297266 1.812902 3.104079 16 H 3.077528 2.975205 1.823228 4.166700 3.684016 17 H 2.695329 4.092367 3.100876 2.411395 3.097451 18 Cl 4.016211 2.851932 2.870337 5.604463 4.831462 11 12 13 14 15 11 N 0.000000 12 H 1.012393 0.000000 13 H 1.011619 1.664248 0.000000 14 H 3.241183 4.211422 3.354324 0.000000 15 H 2.365506 3.050420 2.977038 1.989440 0.000000 16 H 3.412696 4.111670 3.646242 2.934918 3.584693 17 H 2.162280 2.356229 2.970110 3.640886 2.804606 18 Cl 5.115632 6.084533 5.061414 2.391058 4.254455 16 17 18 16 H 0.000000 17 H 2.448022 0.000000 18 Cl 3.005819 4.968794 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.726292 1.374964 0.212827 2 6 0 -1.004445 0.187710 -0.389197 3 6 0 1.677856 -0.645119 0.547377 4 6 0 0.389229 -1.055258 0.773853 5 6 0 1.589622 1.247462 -0.529529 6 6 0 0.612011 1.897310 0.156039 7 1 0 -1.444865 1.867048 0.866739 8 1 0 -0.053922 -1.907357 0.288260 9 1 0 2.617844 1.576394 -0.507936 10 1 0 0.836644 2.757375 0.786351 11 7 0 2.504882 -1.284586 -0.432379 12 1 0 3.489676 -1.287591 -0.197620 13 1 0 2.200826 -2.210047 -0.705225 14 1 0 -0.450774 -0.225849 -1.237636 15 1 0 1.367385 0.573226 -1.354470 16 1 0 -0.138010 -0.690462 1.643346 17 1 0 2.178419 0.007861 1.270106 18 17 0 -2.550898 -0.559465 -0.144323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6296541 1.0822916 0.8437040 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2365890974 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002188 -0.000497 -0.002628 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.936153134645E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0034 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 0.001131976 -0.001000101 -0.000791578 2 6 -0.006569776 -0.003949145 -0.016877437 3 6 0.017618939 -0.008783869 0.023068191 4 6 0.000896403 0.011950961 0.015374455 5 6 -0.018108360 -0.001609692 -0.022101820 6 6 -0.000018902 0.000940956 -0.001158878 7 1 -0.000117280 0.000033382 -0.000132964 8 1 0.000954962 -0.000905521 0.000598192 9 1 0.000482745 0.000996773 0.000493555 10 1 0.000048440 -0.000200055 0.000268745 11 7 0.000658070 0.003604259 0.001715138 12 1 0.000840388 -0.000371258 -0.000323418 13 1 -0.000070765 -0.000379630 -0.000453881 14 1 0.001032964 -0.001691067 0.000310300 15 1 -0.000649915 0.001715433 -0.001546227 16 1 0.002343586 -0.002149832 0.000630102 17 1 -0.000965185 0.003158892 0.000167786 18 17 0.000491710 -0.001360486 0.000759739 ------------------------------------------------------------------- Cartesian Forces: Max 0.023068191 RMS 0.006835012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013843394 RMS 0.002367988 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.69D-03 DEPred=-1.57D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 4.8029D+00 2.0489D+00 Trust test= 1.08D+00 RLast= 6.83D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.01181 0.01383 0.02089 0.02182 Eigenvalues --- 0.02189 0.02471 0.03005 0.03093 0.03558 Eigenvalues --- 0.03758 0.04187 0.04636 0.05064 0.06147 Eigenvalues --- 0.07713 0.08602 0.08669 0.08829 0.09276 Eigenvalues --- 0.09785 0.11712 0.11988 0.15115 0.15401 Eigenvalues --- 0.15533 0.15836 0.16177 0.16471 0.19378 Eigenvalues --- 0.30514 0.30819 0.31397 0.33664 0.33751 Eigenvalues --- 0.35093 0.36713 0.36989 0.37072 0.37265 Eigenvalues --- 0.40418 0.44742 0.47460 0.47678 0.49189 Eigenvalues --- 0.542601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.62862222D-04 EMin= 1.51232465D-03 Quartic linear search produced a step of 0.30605. Iteration 1 RMS(Cart)= 0.02178162 RMS(Int)= 0.00073118 Iteration 2 RMS(Cart)= 0.00073858 RMS(Int)= 0.00013367 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00013367 Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00001621 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00001832 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00001974 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00002058 Iteration 6 RMS(Cart)= 0.00000077 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56987 0.00012 -0.00438 0.00047 -0.00394 2.56593 R2 2.71695 0.00149 0.00597 -0.00195 0.00394 2.72089 R3 2.05806 0.00001 -0.00163 0.00068 -0.00094 2.05712 R4 4.15739 0.00959 0.00000 0.00000 0.00001 4.15740 R5 2.06788 0.00004 0.00139 -0.00279 -0.00138 2.06649 R6 4.49307 0.00472 -0.00678 0.02515 0.01836 4.51143 R7 3.27842 0.00143 -0.00020 0.00834 0.00814 3.28655 R8 2.59111 -0.00222 -0.00119 -0.00105 -0.00217 2.58894 R9 4.11829 0.01384 0.00000 0.00000 -0.00001 4.11828 R10 2.70753 0.00289 -0.00636 0.01172 0.00536 2.71289 R11 4.30832 0.00659 -0.01276 0.03620 0.02353 4.33185 R12 2.06948 0.00165 0.00062 0.00285 0.00345 2.07292 R13 2.03377 0.00096 -0.00102 0.00397 0.00295 2.03671 R14 4.40740 0.00363 -0.00435 0.01731 0.01304 4.42045 R15 2.04150 0.00060 -0.00068 0.00150 0.00084 2.04234 R16 2.56894 -0.00033 -0.00238 -0.00158 -0.00400 2.56493 R17 2.04047 0.00072 0.00102 0.00235 0.00337 2.04384 R18 2.05669 0.00166 0.00109 0.00002 0.00127 2.05796 R19 4.27679 0.00743 -0.01685 0.02408 0.00752 4.28430 R20 2.05925 0.00003 -0.00080 0.00040 -0.00040 2.05885 R21 1.91315 -0.00070 0.00070 -0.00147 -0.00077 1.91238 R22 1.91168 -0.00005 0.00073 0.00050 0.00123 1.91292 A1 2.08298 0.00082 -0.00203 0.00269 0.00060 2.08359 A2 2.12388 -0.00033 0.00562 -0.00084 0.00474 2.12863 A3 2.06431 -0.00049 -0.00427 -0.00276 -0.00702 2.05729 A4 2.17693 0.00045 0.00120 0.01408 0.01526 2.19219 A5 1.43990 0.00269 0.00183 0.01117 0.01286 1.45276 A6 2.08960 -0.00054 0.00276 -0.00817 -0.00542 2.08418 A7 1.91648 -0.00300 -0.00201 0.00714 0.00485 1.92133 A8 1.97980 0.00030 -0.00482 -0.00575 -0.01055 1.96925 A9 1.61591 -0.00066 0.00415 -0.02143 -0.01726 1.59865 A10 2.11991 0.00013 0.00834 -0.00968 -0.00141 2.11849 A11 1.74127 0.00005 0.00048 0.00602 0.00653 1.74780 A12 2.09315 0.00131 0.00154 0.01591 0.01743 2.11058 A13 1.31468 0.00206 0.00630 0.00070 0.00702 1.32170 A14 2.04157 -0.00114 -0.00919 -0.01070 -0.01992 2.02165 A15 1.86935 -0.00346 -0.00861 0.00467 -0.00423 1.86511 A16 2.15230 0.00072 0.00395 -0.00399 -0.00027 2.15204 A17 1.66058 0.00059 0.00038 0.00907 0.00927 1.66985 A18 2.08358 0.00102 0.00288 0.01586 0.01856 2.10213 A19 1.31204 0.00095 0.01296 -0.01090 0.00215 1.31419 A20 2.01479 -0.00144 -0.00948 -0.01587 -0.02545 1.98934 A21 1.98044 -0.00276 -0.00273 0.01053 0.00746 1.98791 A22 2.12833 0.00120 0.00514 0.00199 0.00707 2.13540 A23 2.13122 -0.00040 0.00377 0.00592 0.00962 2.14084 A24 1.61872 0.00261 0.00936 0.01213 0.02138 1.64010 A25 1.98049 -0.00042 -0.01065 -0.01061 -0.02129 1.95920 A26 1.47385 0.00027 0.00280 -0.01865 -0.01597 1.45788 A27 1.89287 -0.00406 -0.00652 0.01301 0.00595 1.89882 A28 2.11255 -0.00012 -0.00046 0.00043 -0.00010 2.11245 A29 2.04405 -0.00017 -0.00621 -0.00184 -0.00805 2.03600 A30 2.11853 0.00027 0.00660 0.00000 0.00660 2.12513 A31 1.98695 0.00095 0.00707 0.00250 0.00930 1.99625 A32 2.00341 -0.00058 0.00754 -0.00708 0.00019 2.00360 A33 1.93071 -0.00015 0.00431 -0.00268 0.00122 1.93193 A34 1.21102 0.00311 0.00180 -0.00730 -0.00554 1.20548 A35 1.23551 0.00383 0.00546 -0.01571 -0.01030 1.22520 A36 1.17508 0.00262 0.00299 -0.01107 -0.00806 1.16702 A37 1.24811 0.00345 0.00721 -0.01063 -0.00353 1.24458 D1 -0.45504 0.00088 -0.00345 -0.01921 -0.02267 -0.47771 D2 1.44633 -0.00089 -0.00453 -0.00142 -0.00590 1.44043 D3 2.99434 -0.00003 0.00089 -0.01870 -0.01779 2.97656 D4 2.85535 0.00092 0.00186 -0.01257 -0.01068 2.84468 D5 -1.52646 -0.00084 0.00078 0.00522 0.00609 -1.52036 D6 0.02155 0.00002 0.00620 -0.01206 -0.00579 0.01576 D7 0.04158 0.00015 0.00019 0.00481 0.00503 0.04661 D8 -2.96576 0.00035 0.00031 0.01648 0.01672 -2.94904 D9 3.02013 0.00012 -0.00408 -0.00144 -0.00537 3.01476 D10 0.01279 0.00031 -0.00397 0.01023 0.00631 0.01911 D11 1.64310 0.00084 0.00261 0.00668 0.00941 1.65251 D12 -0.00863 -0.00063 0.00121 -0.01874 -0.01746 -0.02609 D13 -1.78931 0.00156 -0.00042 0.00556 0.00524 -1.78407 D14 -2.15030 0.00024 -0.00442 0.02164 0.01711 -2.13319 D15 0.01890 0.00140 -0.00267 0.04114 0.03848 0.05738 D16 2.04462 0.00077 -0.00660 0.02744 0.02083 2.06544 D17 0.07246 -0.00040 0.01124 -0.00456 0.00672 0.07918 D18 -1.24744 -0.00187 -0.00414 0.00227 -0.00193 -1.24937 D19 2.93022 0.00066 -0.00232 -0.02404 -0.02655 2.90367 D20 1.44595 0.00206 0.01924 -0.00070 0.01872 1.46467 D21 0.12606 0.00058 0.00386 0.00613 0.01006 0.13612 D22 -1.97947 0.00311 0.00568 -0.02018 -0.01455 -1.99402 D23 -2.80694 -0.00160 0.00958 0.01710 0.02679 -2.78015 D24 2.15634 -0.00307 -0.00580 0.02392 0.01814 2.17448 D25 0.05082 -0.00054 -0.00398 -0.00238 -0.00648 0.04434 D26 -2.58887 0.00011 0.07136 0.00808 0.07938 -2.50949 D27 -0.33879 0.00026 0.09026 -0.00010 0.09028 -0.24851 D28 2.07814 -0.00115 0.06920 -0.00181 0.06706 2.14520 D29 -1.95497 -0.00100 0.08810 -0.00999 0.07796 -1.87701 D30 0.29792 0.00163 0.07451 -0.00913 0.06551 0.36343 D31 2.54800 0.00178 0.09341 -0.01731 0.07641 2.62441 D32 1.90793 -0.00089 -0.01083 -0.01094 -0.02168 1.88625 D33 -2.27810 -0.00067 -0.00200 -0.02214 -0.02405 -2.30216 D34 -0.28488 -0.00091 -0.00901 -0.03400 -0.04291 -0.32779 D35 -1.82776 0.00210 0.00966 -0.00560 0.00391 -1.82385 D36 1.56453 0.00078 0.00546 0.01519 0.02057 1.58510 D37 0.13498 0.00032 0.00467 0.01474 0.01924 0.15422 D38 -2.16527 0.00105 -0.00522 0.01416 0.00900 -2.15627 D39 1.96874 0.00052 -0.00821 0.01992 0.01174 1.98048 D40 0.01948 0.00144 -0.00277 0.04244 0.03975 0.05923 D41 1.92637 -0.00131 0.00165 0.01120 0.01304 1.93942 D42 -1.47734 -0.00003 -0.00917 -0.00539 -0.01408 -1.49142 D43 -0.00910 -0.00066 0.00127 -0.01976 -0.01845 -0.02755 D44 -3.04209 0.00009 -0.00830 0.01157 0.00318 -3.03891 D45 -0.04051 -0.00015 -0.00942 -0.00074 -0.01027 -0.05078 D46 0.43125 -0.00125 0.00027 0.02361 0.02398 0.45522 D47 -2.85036 -0.00149 -0.00085 0.01130 0.01053 -2.83983 D48 -1.55568 0.00202 0.00057 -0.00287 -0.00228 -1.55796 D49 1.44590 0.00178 -0.00055 -0.01518 -0.01573 1.43017 D50 -1.70573 0.00013 -0.00437 -0.01257 -0.01692 -1.72265 D51 1.74192 -0.00139 0.00116 -0.00337 -0.00234 1.73958 D52 0.13745 0.00026 0.00486 0.01587 0.02068 0.15813 D53 1.89787 -0.00131 -0.00292 -0.01983 -0.02270 1.87516 D54 -2.25882 -0.00032 0.00126 -0.01878 -0.01752 -2.27634 D55 -0.28799 -0.00083 -0.00937 -0.03550 -0.04498 -0.33297 Item Value Threshold Converged? Maximum Force 0.002886 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.115882 0.001800 NO RMS Displacement 0.021717 0.001200 NO Predicted change in Energy=-4.132190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287686 -0.646235 -0.182559 2 6 0 1.065700 -0.601691 -0.282914 3 6 0 0.922439 1.590449 1.706507 4 6 0 1.475226 0.337642 1.663864 5 6 0 -0.393074 1.781338 -0.020440 6 6 0 -1.024745 0.579978 -0.020476 7 1 0 -0.825461 -1.584009 -0.054557 8 1 0 2.520979 0.158389 1.474438 9 1 0 -0.910347 2.707155 0.191812 10 1 0 -2.078438 0.486069 0.240140 11 7 0 1.697295 2.760170 1.402703 12 1 0 1.466059 3.571232 1.962012 13 1 0 2.698599 2.612863 1.383123 14 1 0 1.648232 0.240356 -0.666900 15 1 0 0.556111 1.946277 -0.528195 16 1 0 0.957148 -0.504634 2.099989 17 1 0 -0.031631 1.768598 2.217683 18 17 0 1.975358 -2.083039 -0.229661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357832 0.000000 3 C 3.167922 2.963747 0.000000 4 C 2.735901 2.200000 1.370006 0.000000 5 C 2.435262 2.806375 2.179302 2.900290 0.000000 6 C 1.439835 2.415610 2.791961 3.024166 1.357304 7 H 1.088580 2.143265 4.029104 3.455268 3.393181 8 H 3.358818 2.404962 2.158699 1.077782 3.655178 9 H 3.431193 3.883115 2.626868 3.670488 1.081554 10 H 2.160458 3.367849 3.517833 3.831129 2.141512 11 N 4.249330 3.813440 1.435600 2.446663 2.711658 12 H 5.045973 4.755341 2.069858 3.247319 3.254261 13 H 4.689455 3.971826 2.074766 2.598478 3.495693 14 H 2.183668 1.093541 2.825347 2.339200 2.638080 15 H 2.748195 2.609977 2.292314 2.870122 1.089024 16 H 2.603783 2.387348 2.131996 1.080759 3.397791 17 H 3.414403 3.615990 1.096944 2.150573 2.267156 18 Cl 2.681044 1.739169 4.283912 3.113723 4.537252 6 7 8 9 10 6 C 0.000000 7 H 2.173411 0.000000 8 H 3.871003 4.070926 0.000000 9 H 2.140802 4.299069 4.462660 0.000000 10 H 1.089499 2.437626 4.773416 2.509979 0.000000 11 N 3.766720 5.230659 2.729994 2.875563 4.558426 12 H 4.368291 5.991171 3.605286 3.086672 5.004651 13 H 4.468334 5.665657 2.462587 3.801658 5.352546 14 H 2.770922 3.134075 2.313814 3.656338 3.843327 15 H 2.150269 3.820470 3.326829 1.802178 3.108600 16 H 3.098492 2.997468 1.810105 4.176633 3.695310 17 H 2.721847 4.127131 3.108215 2.399414 3.121695 18 Cl 4.016969 2.850313 2.868040 5.608110 4.822271 11 12 13 14 15 11 N 0.000000 12 H 1.011987 0.000000 13 H 1.012272 1.665154 0.000000 14 H 3.261154 4.247246 3.306759 0.000000 15 H 2.386019 3.109601 2.947496 2.030304 0.000000 16 H 3.419499 4.109832 3.642162 2.947589 3.615957 17 H 2.153275 2.357527 2.977152 3.671278 2.813691 18 Cl 5.118458 6.085524 5.017535 2.386704 4.282380 16 17 18 16 H 0.000000 17 H 2.481757 0.000000 18 Cl 2.992555 4.985239 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.734959 1.378847 0.200061 2 6 0 -1.003345 0.189409 -0.397363 3 6 0 1.680865 -0.641095 0.545543 4 6 0 0.392044 -1.048302 0.769239 5 6 0 1.588635 1.258336 -0.518888 6 6 0 0.604429 1.905337 0.155651 7 1 0 -1.454013 1.871294 0.852336 8 1 0 -0.048460 -1.907812 0.290897 9 1 0 2.619928 1.582926 -0.489989 10 1 0 0.815498 2.759240 0.798541 11 7 0 2.511313 -1.289943 -0.429290 12 1 0 3.485841 -1.362053 -0.166208 13 1 0 2.162664 -2.181600 -0.758056 14 1 0 -0.462283 -0.231493 -1.249374 15 1 0 1.387682 0.597560 -1.360888 16 1 0 -0.146189 -0.707538 1.642294 17 1 0 2.202060 0.001658 1.265620 18 17 0 -2.547526 -0.567516 -0.137977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6157752 1.0829481 0.8419555 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0504950606 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 0.000056 -0.000789 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.931177391743E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0034 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 -0.001103307 0.001191129 0.000048198 2 6 -0.003401701 -0.005383813 -0.016515565 3 6 0.017442095 -0.005072892 0.023581651 4 6 0.002573822 0.010113893 0.016171649 5 6 -0.016667765 0.002369143 -0.022695120 6 6 0.000717912 -0.001894348 -0.000589093 7 1 0.000151520 -0.000507264 -0.000225130 8 1 0.000536540 -0.000196830 -0.000274537 9 1 -0.000042466 -0.000022479 0.000825121 10 1 -0.000193628 0.000471334 0.000145905 11 7 0.000571805 0.001421568 0.000026968 12 1 0.000154739 -0.001048427 -0.000220535 13 1 -0.000573282 -0.000190763 -0.000074763 14 1 0.000056942 -0.001142400 0.000717184 15 1 -0.000522495 0.000355338 -0.000523536 16 1 0.000649135 -0.000953873 -0.000352765 17 1 -0.000454039 0.001421440 -0.000600862 18 17 0.000104172 -0.000930756 0.000555230 ------------------------------------------------------------------- Cartesian Forces: Max 0.023581651 RMS 0.006650970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013153230 RMS 0.002209802 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -4.98D-04 DEPred=-4.13D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 4.8029D+00 7.2547D-01 Trust test= 1.20D+00 RLast= 2.42D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00151 0.01122 0.01343 0.01759 0.02177 Eigenvalues --- 0.02198 0.02469 0.03008 0.03046 0.03549 Eigenvalues --- 0.03630 0.04211 0.04653 0.05155 0.06177 Eigenvalues --- 0.07673 0.08491 0.08606 0.09143 0.09203 Eigenvalues --- 0.09852 0.11685 0.11999 0.15062 0.15246 Eigenvalues --- 0.15716 0.15812 0.16150 0.16521 0.19317 Eigenvalues --- 0.30247 0.30771 0.31231 0.33661 0.33752 Eigenvalues --- 0.35068 0.36641 0.36836 0.37173 0.37353 Eigenvalues --- 0.40435 0.45155 0.47446 0.47606 0.49091 Eigenvalues --- 0.544891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.85304926D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39454 -0.39454 Iteration 1 RMS(Cart)= 0.01578525 RMS(Int)= 0.00038315 Iteration 2 RMS(Cart)= 0.00038432 RMS(Int)= 0.00006981 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006981 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000817 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00001030 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00001107 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56593 0.00141 -0.00155 0.00190 0.00034 2.56627 R2 2.72089 0.00008 0.00155 -0.00486 -0.00335 2.71755 R3 2.05712 0.00034 -0.00037 0.00146 0.00109 2.05820 R4 4.15740 0.00920 0.00000 0.00000 0.00000 4.15740 R5 2.06649 -0.00018 -0.00055 -0.00296 -0.00349 2.06301 R6 4.51143 0.00435 0.00724 0.00040 0.00766 4.51910 R7 3.28655 0.00086 0.00321 0.00295 0.00616 3.29271 R8 2.58894 -0.00224 -0.00086 -0.00146 -0.00226 2.58667 R9 4.11828 0.01315 0.00000 0.00000 0.00000 4.11828 R10 2.71289 0.00029 0.00211 -0.00066 0.00146 2.71435 R11 4.33185 0.00598 0.00928 0.00755 0.01690 4.34875 R12 2.07292 0.00077 0.00136 -0.00001 0.00137 2.07429 R13 2.03671 0.00060 0.00116 0.00124 0.00241 2.03912 R14 4.42045 0.00336 0.00515 0.00058 0.00577 4.42622 R15 2.04234 0.00026 0.00033 0.00132 0.00167 2.04401 R16 2.56493 0.00064 -0.00158 0.00276 0.00115 2.56608 R17 2.04384 0.00016 0.00133 -0.00004 0.00129 2.04513 R18 2.05796 0.00098 0.00050 -0.00117 -0.00060 2.05736 R19 4.28430 0.00708 0.00297 -0.00026 0.00282 4.28712 R20 2.05885 0.00018 -0.00016 0.00095 0.00080 2.05965 R21 1.91238 -0.00100 -0.00030 -0.00275 -0.00305 1.90933 R22 1.91292 -0.00054 0.00049 -0.00185 -0.00136 1.91156 A1 2.08359 0.00094 0.00024 0.00210 0.00230 2.08589 A2 2.12863 -0.00091 0.00187 -0.00557 -0.00370 2.12493 A3 2.05729 -0.00002 -0.00277 0.00349 0.00073 2.05802 A4 2.19219 0.00003 0.00602 0.00379 0.00980 2.20199 A5 1.45276 0.00230 0.00508 0.00390 0.00887 1.46164 A6 2.08418 -0.00049 -0.00214 -0.00589 -0.00802 2.07615 A7 1.92133 -0.00295 0.00191 0.00087 0.00256 1.92389 A8 1.96925 0.00067 -0.00416 0.00239 -0.00177 1.96748 A9 1.59865 -0.00030 -0.00681 -0.00768 -0.01445 1.58420 A10 2.11849 0.00007 -0.00056 -0.00294 -0.00352 2.11498 A11 1.74780 0.00018 0.00258 0.00450 0.00707 1.75487 A12 2.11058 0.00084 0.00688 0.00558 0.01245 2.12304 A13 1.32170 0.00138 0.00277 -0.00705 -0.00419 1.31751 A14 2.02165 -0.00048 -0.00786 -0.00203 -0.00991 2.01174 A15 1.86511 -0.00317 -0.00167 -0.00211 -0.00400 1.86111 A16 2.15204 0.00043 -0.00010 -0.00123 -0.00139 2.15065 A17 1.66985 0.00059 0.00366 0.00179 0.00535 1.67520 A18 2.10213 0.00046 0.00732 0.00157 0.00883 2.11097 A19 1.31419 0.00063 0.00085 -0.00605 -0.00513 1.30906 A20 1.98934 -0.00045 -0.01004 0.00097 -0.00909 1.98024 A21 1.98791 -0.00272 0.00294 -0.00110 0.00159 1.98949 A22 2.13540 0.00042 0.00279 -0.00282 -0.00001 2.13539 A23 2.14084 -0.00036 0.00379 -0.00017 0.00357 2.14441 A24 1.64010 0.00197 0.00843 0.00160 0.00993 1.65003 A25 1.95920 0.00045 -0.00840 0.00427 -0.00413 1.95507 A26 1.45788 0.00045 -0.00630 -0.00940 -0.01564 1.44224 A27 1.89882 -0.00402 0.00235 0.00292 0.00499 1.90381 A28 2.11245 0.00010 -0.00004 0.00131 0.00121 2.11367 A29 2.03600 0.00039 -0.00318 0.00430 0.00113 2.03713 A30 2.12513 -0.00052 0.00260 -0.00587 -0.00326 2.12187 A31 1.99625 -0.00044 0.00367 -0.00695 -0.00330 1.99295 A32 2.00360 -0.00026 0.00007 -0.00222 -0.00216 2.00144 A33 1.93193 0.00032 0.00048 0.00053 0.00099 1.93292 A34 1.20548 0.00304 -0.00219 -0.00008 -0.00230 1.20318 A35 1.22520 0.00380 -0.00406 -0.00318 -0.00728 1.21792 A36 1.16702 0.00260 -0.00318 -0.00021 -0.00341 1.16361 A37 1.24458 0.00333 -0.00139 0.00012 -0.00132 1.24326 D1 -0.47771 0.00104 -0.00894 -0.00571 -0.01467 -0.49239 D2 1.44043 -0.00096 -0.00233 -0.00132 -0.00361 1.43682 D3 2.97656 0.00007 -0.00702 -0.00717 -0.01418 2.96237 D4 2.84468 0.00098 -0.00421 -0.00624 -0.01047 2.83421 D5 -1.52036 -0.00102 0.00240 -0.00185 0.00060 -1.51977 D6 0.01576 0.00001 -0.00228 -0.00770 -0.00998 0.00579 D7 0.04661 0.00016 0.00198 0.00313 0.00512 0.05173 D8 -2.94904 0.00038 0.00659 0.00558 0.01217 -2.93687 D9 3.01476 0.00012 -0.00212 0.00270 0.00061 3.01537 D10 0.01911 0.00034 0.00249 0.00516 0.00766 0.02676 D11 1.65251 0.00049 0.00371 0.00279 0.00658 1.65908 D12 -0.02609 -0.00029 -0.00689 -0.00467 -0.01152 -0.03761 D13 -1.78407 0.00124 0.00207 0.00285 0.00497 -1.77910 D14 -2.13319 0.00013 0.00675 0.00467 0.01135 -2.12184 D15 0.05738 0.00067 0.01518 0.01026 0.02547 0.08285 D16 2.06544 0.00067 0.00822 0.00982 0.01806 2.08351 D17 0.07918 -0.00026 0.00265 -0.00001 0.00263 0.08181 D18 -1.24937 -0.00138 -0.00076 0.00600 0.00521 -1.24416 D19 2.90367 0.00137 -0.01047 0.00527 -0.00529 2.89839 D20 1.46467 0.00147 0.00739 -0.00584 0.00159 1.46626 D21 0.13612 0.00035 0.00397 0.00017 0.00417 0.14029 D22 -1.99402 0.00310 -0.00574 -0.00055 -0.00633 -2.00035 D23 -2.78015 -0.00199 0.01057 -0.00229 0.00835 -2.77180 D24 2.17448 -0.00311 0.00716 0.00373 0.01093 2.18541 D25 0.04434 -0.00036 -0.00256 0.00300 0.00043 0.04477 D26 -2.50949 -0.00006 0.03132 0.03052 0.06180 -2.44769 D27 -0.24851 -0.00026 0.03562 0.02238 0.05797 -0.19054 D28 2.14520 -0.00108 0.02646 0.02872 0.05510 2.20030 D29 -1.87701 -0.00129 0.03076 0.02058 0.05127 -1.82573 D30 0.36343 0.00179 0.02584 0.03387 0.05980 0.42323 D31 2.62441 0.00158 0.03015 0.02573 0.05598 2.68039 D32 1.88625 -0.00063 -0.00855 0.00038 -0.00818 1.87807 D33 -2.30216 -0.00051 -0.00949 -0.00393 -0.01343 -2.31559 D34 -0.32779 -0.00025 -0.01693 -0.00732 -0.02420 -0.35199 D35 -1.82385 0.00172 0.00154 -0.00442 -0.00301 -1.82686 D36 1.58510 0.00001 0.00811 -0.00635 0.00167 1.58676 D37 0.15422 -0.00003 0.00759 0.00308 0.01050 0.16472 D38 -2.15627 0.00102 0.00355 0.00805 0.01160 -2.14467 D39 1.98048 0.00076 0.00463 0.00946 0.01412 1.99460 D40 0.05923 0.00069 0.01568 0.01054 0.02626 0.08549 D41 1.93942 -0.00139 0.00515 -0.00218 0.00312 1.94253 D42 -1.49142 0.00023 -0.00555 0.00225 -0.00312 -1.49454 D43 -0.02755 -0.00029 -0.00728 -0.00485 -0.01208 -0.03962 D44 -3.03891 0.00039 0.00125 0.01027 0.01151 -3.02740 D45 -0.05078 0.00024 -0.00405 0.00858 0.00451 -0.04627 D46 0.45522 -0.00152 0.00946 0.00489 0.01436 0.46958 D47 -2.83983 -0.00167 0.00415 0.00320 0.00735 -2.83248 D48 -1.55796 0.00217 -0.00090 0.00012 -0.00076 -1.55872 D49 1.43017 0.00202 -0.00621 -0.00157 -0.00776 1.42241 D50 -1.72265 0.00061 -0.00667 -0.00058 -0.00731 -1.72996 D51 1.73958 -0.00115 -0.00092 -0.00427 -0.00530 1.73428 D52 0.15813 -0.00015 0.00816 0.00370 0.01181 0.16994 D53 1.87516 -0.00092 -0.00896 -0.00667 -0.01557 1.85960 D54 -2.27634 -0.00068 -0.00691 -0.00976 -0.01672 -2.29306 D55 -0.33297 -0.00010 -0.01775 -0.00823 -0.02609 -0.35907 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.095715 0.001800 NO RMS Displacement 0.015781 0.001200 NO Predicted change in Energy=-1.118940D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284184 -0.643825 -0.191675 2 6 0 1.070098 -0.597765 -0.281076 3 6 0 0.915116 1.592356 1.707675 4 6 0 1.470660 0.342004 1.667354 5 6 0 -0.399027 1.782488 -0.020397 6 6 0 -1.025268 0.577627 -0.027734 7 1 0 -0.818848 -1.584885 -0.070028 8 1 0 2.518947 0.166549 1.481153 9 1 0 -0.919650 2.704354 0.204001 10 1 0 -2.078472 0.480259 0.235344 11 7 0 1.691736 2.761357 1.401963 12 1 0 1.498091 3.554370 1.997350 13 1 0 2.687950 2.600216 1.332473 14 1 0 1.662448 0.235205 -0.664589 15 1 0 0.544479 1.961069 -0.533411 16 1 0 0.963348 -0.506521 2.106200 17 1 0 -0.037152 1.783142 2.219202 18 17 0 1.971493 -2.087091 -0.207235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358011 0.000000 3 C 3.169599 2.962395 0.000000 4 C 2.739951 2.200000 1.368808 0.000000 5 C 2.435061 2.809251 2.179302 2.901591 0.000000 6 C 1.438063 2.415841 2.793996 3.026301 1.357911 7 H 1.089154 2.141743 4.032583 3.460238 3.393805 8 H 3.363422 2.405991 2.157895 1.079055 3.657935 9 H 3.430842 3.885664 2.619912 3.665471 1.082237 10 H 2.159949 3.367836 3.516545 3.829635 2.140499 11 N 4.247259 3.808249 1.436371 2.443885 2.711565 12 H 5.058970 4.755485 2.067189 3.229388 3.287845 13 H 4.656222 3.930403 2.073522 2.587172 3.468193 14 H 2.187629 1.091696 2.833373 2.342253 2.656831 15 H 2.754803 2.624420 2.301259 2.884883 1.088706 16 H 2.618286 2.391404 2.136922 1.081641 3.408526 17 H 3.429799 3.625757 1.097668 2.157525 2.268647 18 Cl 2.677936 1.742429 4.280321 3.108926 4.541797 6 7 8 9 10 6 C 0.000000 7 H 2.172753 0.000000 8 H 3.873910 4.076096 0.000000 9 H 2.141921 4.299165 4.460439 0.000000 10 H 1.089921 2.438181 4.773543 2.508076 0.000000 11 N 3.767601 5.230641 2.724624 2.873621 4.558385 12 H 4.396510 6.004515 3.575743 3.127954 5.034543 13 H 4.441735 5.637349 2.444054 3.781410 5.330730 14 H 2.783281 3.134176 2.311388 3.676734 3.855440 15 H 2.152610 3.827162 3.343246 1.799979 3.108642 16 H 3.111855 3.012484 1.806542 4.180162 3.704930 17 H 2.734659 4.146713 3.113155 2.385050 3.130524 18 Cl 4.014165 2.838493 2.868668 5.611218 4.815536 11 12 13 14 15 11 N 0.000000 12 H 1.010373 0.000000 13 H 1.011552 1.663802 0.000000 14 H 3.263884 4.257909 3.260857 0.000000 15 H 2.387956 3.138907 2.912816 2.060502 0.000000 16 H 3.421334 4.097394 3.636581 2.952317 3.637582 17 H 2.147984 2.354450 2.979946 3.687954 2.819013 18 Cl 5.116174 6.075392 4.985464 2.386994 4.304690 16 17 18 16 H 0.000000 17 H 2.501266 0.000000 18 Cl 2.977674 4.990086 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.735346 1.380110 0.189670 2 6 0 -0.999896 0.188763 -0.406063 3 6 0 1.679163 -0.641976 0.546985 4 6 0 0.390966 -1.050690 0.764090 5 6 0 1.594144 1.262127 -0.509671 6 6 0 0.602472 1.906641 0.157495 7 1 0 -1.461198 1.871212 0.836365 8 1 0 -0.045921 -1.910645 0.280387 9 1 0 2.626892 1.582183 -0.462405 10 1 0 0.810759 2.755608 0.808494 11 7 0 2.509916 -1.288873 -0.430019 12 1 0 3.469907 -1.412760 -0.140326 13 1 0 2.133075 -2.151610 -0.800035 14 1 0 -0.467097 -0.237847 -1.258078 15 1 0 1.406834 0.612473 -1.362985 16 1 0 -0.156775 -0.723356 1.637463 17 1 0 2.210797 -0.006597 1.267077 18 17 0 -2.546218 -0.566259 -0.132403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6146772 1.0842210 0.8421571 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0329889451 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000836 0.000199 0.000366 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929824334754E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0034 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 -0.000675367 0.000775524 0.000048486 2 6 -0.002919570 -0.006863806 -0.015766178 3 6 0.016754750 -0.003783979 0.023269534 4 6 0.002954883 0.008087241 0.016121423 5 6 -0.016604683 0.002517008 -0.022374079 6 6 0.000612574 -0.000588855 -0.000140071 7 1 0.000026424 -0.000339505 -0.000150908 8 1 0.000128876 -0.000003361 -0.000397561 9 1 -0.000156223 -0.000266287 0.000576628 10 1 -0.000118963 0.000334674 0.000021786 11 7 0.000389668 0.000991189 -0.000723733 12 1 0.000062182 -0.000056188 0.000107841 13 1 0.000016834 0.000032816 0.000179798 14 1 -0.000123211 -0.000625980 0.000668938 15 1 -0.000403321 -0.000094132 -0.000203591 16 1 0.000176818 -0.000215190 -0.000767022 17 1 -0.000171575 0.000354781 -0.000707288 18 17 0.000049904 -0.000255950 0.000235997 ------------------------------------------------------------------- Cartesian Forces: Max 0.023269534 RMS 0.006475448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012842438 RMS 0.002141918 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -1.35D-04 DEPred=-1.12D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 4.8029D+00 5.0300D-01 Trust test= 1.21D+00 RLast= 1.68D-01 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.01083 0.01257 0.01502 0.02177 Eigenvalues --- 0.02215 0.02465 0.03004 0.03074 0.03494 Eigenvalues --- 0.03542 0.04225 0.04647 0.05029 0.06202 Eigenvalues --- 0.07618 0.08397 0.08589 0.09150 0.09347 Eigenvalues --- 0.09931 0.11693 0.12013 0.14901 0.15282 Eigenvalues --- 0.15640 0.15769 0.16160 0.16524 0.19274 Eigenvalues --- 0.29995 0.30739 0.31088 0.33625 0.33754 Eigenvalues --- 0.35126 0.36440 0.36932 0.37234 0.37378 Eigenvalues --- 0.40473 0.45203 0.47510 0.47718 0.49104 Eigenvalues --- 0.543991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-3.13357169D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18754 -0.10219 -0.08535 Iteration 1 RMS(Cart)= 0.00730924 RMS(Int)= 0.00004721 Iteration 2 RMS(Cart)= 0.00004093 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003141 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000557 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56627 0.00133 -0.00027 0.00031 0.00004 2.56630 R2 2.71755 0.00067 -0.00029 -0.00063 -0.00094 2.71661 R3 2.05820 0.00026 0.00012 0.00089 0.00102 2.05922 R4 4.15740 0.00897 0.00000 0.00000 0.00000 4.15739 R5 2.06301 0.00005 -0.00077 -0.00170 -0.00245 2.06056 R6 4.51910 0.00407 0.00300 -0.01508 -0.01204 4.50706 R7 3.29271 0.00025 0.00185 0.00132 0.00317 3.29589 R8 2.58667 -0.00132 -0.00061 -0.00107 -0.00166 2.58501 R9 4.11828 0.01284 0.00000 0.00000 0.00000 4.11829 R10 2.71435 0.00113 0.00073 0.00499 0.00572 2.72006 R11 4.34875 0.00569 0.00518 -0.00246 0.00275 4.35149 R12 2.07429 0.00041 0.00055 -0.00016 0.00040 2.07469 R13 2.03912 0.00019 0.00070 0.00115 0.00186 2.04097 R14 4.42622 0.00335 0.00220 -0.01417 -0.01193 4.41428 R15 2.04401 -0.00011 0.00038 0.00032 0.00071 2.04472 R16 2.56608 0.00000 -0.00013 -0.00070 -0.00084 2.56524 R17 2.04513 -0.00003 0.00053 0.00016 0.00069 2.04582 R18 2.05736 0.00087 0.00000 -0.00087 -0.00086 2.05649 R19 4.28712 0.00692 0.00117 -0.01071 -0.00948 4.27764 R20 2.05965 0.00009 0.00012 0.00035 0.00047 2.06012 R21 1.90933 0.00001 -0.00064 0.00019 -0.00045 1.90888 R22 1.91156 0.00000 -0.00015 0.00041 0.00026 1.91182 A1 2.08589 0.00097 0.00048 0.00126 0.00172 2.08761 A2 2.12493 -0.00073 -0.00029 -0.00167 -0.00196 2.12297 A3 2.05802 -0.00023 -0.00046 0.00036 -0.00010 2.05792 A4 2.20199 -0.00021 0.00314 0.00265 0.00580 2.20779 A5 1.46164 0.00213 0.00276 0.00761 0.01034 1.47197 A6 2.07615 0.00000 -0.00197 -0.00170 -0.00365 2.07250 A7 1.92389 -0.00296 0.00089 -0.00591 -0.00517 1.91872 A8 1.96748 0.00041 -0.00123 -0.00046 -0.00172 1.96576 A9 1.58420 0.00005 -0.00418 -0.00431 -0.00847 1.57573 A10 2.11498 0.00051 -0.00078 -0.00082 -0.00161 2.11336 A11 1.75487 0.00019 0.00188 0.00091 0.00279 1.75766 A12 2.12304 0.00033 0.00382 0.00274 0.00656 2.12959 A13 1.31751 0.00131 -0.00019 0.00232 0.00216 1.31967 A14 2.01174 -0.00040 -0.00356 -0.00135 -0.00491 2.00683 A15 1.86111 -0.00297 -0.00111 -0.00583 -0.00703 1.85408 A16 2.15065 0.00031 -0.00028 -0.00099 -0.00128 2.14936 A17 1.67520 0.00056 0.00179 0.00506 0.00683 1.68202 A18 2.11097 0.00035 0.00324 0.00310 0.00634 2.11731 A19 1.30906 0.00057 -0.00078 -0.00185 -0.00260 1.30646 A20 1.98024 -0.00021 -0.00388 -0.00125 -0.00514 1.97510 A21 1.98949 -0.00261 0.00093 -0.00768 -0.00690 1.98260 A22 2.13539 0.00014 0.00060 -0.00224 -0.00161 2.13378 A23 2.14441 -0.00021 0.00149 0.00047 0.00192 2.14633 A24 1.65003 0.00171 0.00369 0.00425 0.00790 1.65793 A25 1.95507 0.00058 -0.00259 0.00174 -0.00086 1.95421 A26 1.44224 0.00071 -0.00430 -0.00440 -0.00866 1.43358 A27 1.90381 -0.00402 0.00144 -0.00083 0.00048 1.90430 A28 2.11367 0.00032 0.00022 0.00151 0.00169 2.11536 A29 2.03713 0.00013 -0.00047 0.00103 0.00056 2.03769 A30 2.12187 -0.00046 -0.00005 -0.00258 -0.00261 2.11926 A31 1.99295 -0.00010 0.00018 -0.00256 -0.00241 1.99055 A32 2.00144 -0.00003 -0.00039 -0.00307 -0.00347 1.99797 A33 1.93292 -0.00003 0.00029 -0.00341 -0.00315 1.92977 A34 1.20318 0.00292 -0.00090 0.00622 0.00530 1.20848 A35 1.21792 0.00378 -0.00225 0.00113 -0.00113 1.21679 A36 1.16361 0.00262 -0.00133 0.00659 0.00524 1.16885 A37 1.24326 0.00327 -0.00055 0.00463 0.00404 1.24730 D1 -0.49239 0.00113 -0.00469 -0.00316 -0.00787 -0.50026 D2 1.43682 -0.00103 -0.00118 -0.00450 -0.00567 1.43115 D3 2.96237 0.00022 -0.00418 -0.00497 -0.00918 2.95320 D4 2.83421 0.00106 -0.00287 -0.00286 -0.00575 2.82846 D5 -1.51977 -0.00109 0.00063 -0.00420 -0.00355 -1.52332 D6 0.00579 0.00016 -0.00237 -0.00468 -0.00705 -0.00127 D7 0.05173 0.00018 0.00139 0.00290 0.00430 0.05603 D8 -2.93687 0.00032 0.00371 0.00339 0.00712 -2.92975 D9 3.01537 0.00019 -0.00034 0.00240 0.00205 3.01741 D10 0.02676 0.00032 0.00198 0.00289 0.00486 0.03163 D11 1.65908 0.00027 0.00204 0.00171 0.00373 1.66281 D12 -0.03761 -0.00014 -0.00365 -0.00494 -0.00859 -0.04621 D13 -1.77910 0.00107 0.00138 0.00320 0.00457 -1.77453 D14 -2.12184 0.00019 0.00359 0.00568 0.00924 -2.11260 D15 0.08285 0.00037 0.00806 0.01059 0.01865 0.10150 D16 2.08351 0.00029 0.00517 0.00724 0.01244 2.09595 D17 0.08181 -0.00026 0.00107 -0.00215 -0.00109 0.08072 D18 -1.24416 -0.00129 0.00081 -0.00327 -0.00247 -1.24663 D19 2.89839 0.00142 -0.00326 0.00098 -0.00230 2.89608 D20 1.46626 0.00142 0.00190 0.00103 0.00293 1.46919 D21 0.14029 0.00039 0.00164 -0.00009 0.00155 0.14184 D22 -2.00035 0.00310 -0.00243 0.00416 0.00172 -1.99863 D23 -2.77180 -0.00208 0.00385 -0.00432 -0.00046 -2.77227 D24 2.18541 -0.00311 0.00360 -0.00544 -0.00184 2.18357 D25 0.04477 -0.00040 -0.00047 -0.00119 -0.00167 0.04310 D26 -2.44769 -0.00024 0.01837 -0.02505 -0.00671 -2.45440 D27 -0.19054 -0.00041 0.01858 -0.03543 -0.01686 -0.20740 D28 2.20030 -0.00113 0.01606 -0.02768 -0.01165 2.18865 D29 -1.82573 -0.00129 0.01627 -0.03806 -0.02180 -1.84754 D30 0.42323 0.00157 0.01681 -0.02237 -0.00554 0.41770 D31 2.68039 0.00141 0.01702 -0.03275 -0.01569 2.66470 D32 1.87807 -0.00084 -0.00338 -0.00112 -0.00451 1.87356 D33 -2.31559 -0.00026 -0.00457 -0.00199 -0.00656 -2.32214 D34 -0.35199 0.00007 -0.00820 -0.00200 -0.01017 -0.36216 D35 -1.82686 0.00177 -0.00023 0.00293 0.00267 -1.82419 D36 1.58676 -0.00008 0.00207 0.00084 0.00289 1.58966 D37 0.16472 -0.00018 0.00361 0.00106 0.00460 0.16931 D38 -2.14467 0.00085 0.00294 0.00756 0.01050 -2.13417 D39 1.99460 0.00070 0.00365 0.00976 0.01343 2.00802 D40 0.08549 0.00038 0.00832 0.01085 0.01915 0.10464 D41 1.94253 -0.00132 0.00170 -0.00229 -0.00059 1.94194 D42 -1.49454 0.00029 -0.00179 0.00050 -0.00126 -1.49580 D43 -0.03962 -0.00014 -0.00384 -0.00510 -0.00891 -0.04854 D44 -3.02740 0.00032 0.00243 0.00408 0.00652 -3.02088 D45 -0.04627 0.00023 -0.00003 0.00391 0.00387 -0.04240 D46 0.46958 -0.00161 0.00474 0.00388 0.00863 0.47821 D47 -2.83248 -0.00170 0.00228 0.00370 0.00599 -2.82649 D48 -1.55872 0.00224 -0.00034 0.00151 0.00119 -1.55753 D49 1.42241 0.00215 -0.00280 0.00134 -0.00146 1.42095 D50 -1.72996 0.00071 -0.00281 -0.00364 -0.00647 -1.73642 D51 1.73428 -0.00098 -0.00119 -0.00312 -0.00434 1.72995 D52 0.16994 -0.00036 0.00398 0.00160 0.00557 0.17551 D53 1.85960 -0.00058 -0.00486 -0.00056 -0.00540 1.85420 D54 -2.29306 -0.00060 -0.00463 -0.00331 -0.00799 -2.30105 D55 -0.35907 0.00027 -0.00873 -0.00288 -0.01167 -0.37074 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.030232 0.001800 NO RMS Displacement 0.007299 0.001200 NO Predicted change in Energy=-4.006103D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286519 -0.644347 -0.197786 2 6 0 1.068331 -0.601291 -0.280080 3 6 0 0.917397 1.593612 1.705709 4 6 0 1.474542 0.344982 1.664027 5 6 0 -0.402724 1.781627 -0.018035 6 6 0 -1.027162 0.576379 -0.030833 7 1 0 -0.822497 -1.586033 -0.082093 8 1 0 2.524229 0.172578 1.477175 9 1 0 -0.925319 2.700678 0.214927 10 1 0 -2.080449 0.479111 0.232973 11 7 0 1.695953 2.765389 1.401326 12 1 0 1.495777 3.558154 1.994479 13 1 0 2.693269 2.603887 1.348471 14 1 0 1.669017 0.225304 -0.660723 15 1 0 0.537039 1.967343 -0.534411 16 1 0 0.974180 -0.508942 2.101304 17 1 0 -0.035046 1.789278 2.215519 18 17 0 1.961748 -2.096801 -0.195379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358030 0.000000 3 C 3.175085 2.963737 0.000000 4 C 2.747082 2.199999 1.367927 0.000000 5 C 2.435399 2.812645 2.179303 2.901278 0.000000 6 C 1.437566 2.416634 2.798508 3.030613 1.357464 7 H 1.089692 2.141062 4.041486 3.471908 3.394326 8 H 3.372412 2.409659 2.157191 1.080037 3.659474 9 H 3.430392 3.888788 2.616033 3.661765 1.082603 10 H 2.160069 3.368280 3.521100 3.834563 2.138765 11 N 4.256014 3.815176 1.439396 2.444668 2.717871 12 H 5.063953 4.759970 2.068172 3.230189 3.287943 13 H 4.671303 3.945348 2.074125 2.586024 3.482618 14 H 2.189686 1.090400 2.834995 2.335938 2.669701 15 H 2.759074 2.635306 2.302712 2.888615 1.088250 16 H 2.625549 2.385033 2.140199 1.082017 3.410890 17 H 3.436541 3.627710 1.097879 2.160785 2.263628 18 Cl 2.676627 1.744109 4.280648 3.107582 4.545809 6 7 8 9 10 6 C 0.000000 7 H 2.172680 0.000000 8 H 3.879371 4.089572 0.000000 9 H 2.140892 4.298219 4.459141 0.000000 10 H 1.090170 2.438551 4.779651 2.503999 0.000000 11 N 3.776003 5.241946 2.722951 2.877985 4.566545 12 H 4.399783 6.012421 3.575953 3.124704 5.037142 13 H 4.455881 5.653543 2.440574 3.793213 5.342976 14 H 2.790949 3.134230 2.303210 3.691181 3.862850 15 H 2.152927 3.831372 3.349117 1.799382 3.107242 16 H 3.119182 3.025788 1.804621 4.179495 3.714522 17 H 2.738890 4.158344 3.115888 2.371836 3.135395 18 Cl 4.013296 2.832973 2.874700 5.614205 4.812293 11 12 13 14 15 11 N 0.000000 12 H 1.010137 0.000000 13 H 1.011689 1.661908 0.000000 14 H 3.271820 4.264739 3.277745 0.000000 15 H 2.393123 3.137697 2.932535 2.081353 0.000000 16 H 3.425226 4.101798 3.634794 2.941208 3.642811 17 H 2.147571 2.349723 2.976418 3.690883 2.814445 18 Cl 5.124549 6.082032 5.001506 2.386295 4.319954 16 17 18 16 H 0.000000 17 H 2.512648 0.000000 18 Cl 2.961644 4.990113 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740431 1.381466 0.181887 2 6 0 -1.000590 0.187108 -0.409781 3 6 0 1.679667 -0.641318 0.546080 4 6 0 0.392539 -1.054503 0.755374 5 6 0 1.594470 1.267983 -0.501142 6 6 0 0.596363 1.909688 0.158181 7 1 0 -1.472010 1.873486 0.822308 8 1 0 -0.038095 -1.915916 0.266496 9 1 0 2.626655 1.588830 -0.440470 10 1 0 0.800495 2.757877 0.811920 11 7 0 2.518206 -1.287090 -0.429468 12 1 0 3.477830 -1.402232 -0.135798 13 1 0 2.149386 -2.158125 -0.788333 14 1 0 -0.470342 -0.245207 -1.258846 15 1 0 1.418275 0.623630 -1.360242 16 1 0 -0.166142 -0.735226 1.625257 17 1 0 2.211125 -0.005210 1.265982 18 17 0 -2.546867 -0.569107 -0.128564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6125167 1.0830148 0.8400192 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9337661379 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000387 0.000321 -0.000876 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929445665122E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0034 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 -0.000414411 0.000597022 0.000226408 2 6 -0.002887337 -0.007677009 -0.015643609 3 6 0.017104761 -0.001828245 0.022931111 4 6 0.003458528 0.007369915 0.016264240 5 6 -0.016432333 0.003299928 -0.022349668 6 6 0.000345869 -0.000736957 0.000091199 7 1 0.000025162 -0.000148993 -0.000098506 8 1 -0.000167522 0.000129333 -0.000462091 9 1 -0.000143919 -0.000276434 0.000393427 10 1 -0.000102531 0.000145498 0.000000473 11 7 -0.000295283 -0.000742954 -0.000521173 12 1 -0.000086184 0.000079362 0.000214884 13 1 0.000032211 0.000062927 -0.000067123 14 1 -0.000161111 -0.000158635 0.000401329 15 1 -0.000093912 -0.000232810 -0.000069798 16 1 -0.000131319 0.000281764 -0.000700842 17 1 -0.000032166 -0.000210109 -0.000684109 18 17 -0.000018505 0.000046398 0.000073847 ------------------------------------------------------------------- Cartesian Forces: Max 0.022931111 RMS 0.006453771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012637986 RMS 0.002109323 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.79D-05 DEPred=-4.01D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 4.8029D+00 2.1244D-01 Trust test= 9.45D-01 RLast= 7.08D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.01131 0.01274 0.01500 0.02175 Eigenvalues --- 0.02236 0.02467 0.03000 0.03056 0.03409 Eigenvalues --- 0.03547 0.04252 0.04608 0.04818 0.06253 Eigenvalues --- 0.07563 0.08450 0.08581 0.09077 0.09336 Eigenvalues --- 0.09740 0.11650 0.12022 0.15000 0.15272 Eigenvalues --- 0.15513 0.15767 0.16271 0.16544 0.19237 Eigenvalues --- 0.30257 0.30758 0.31132 0.33573 0.33761 Eigenvalues --- 0.35105 0.36635 0.36977 0.37288 0.39187 Eigenvalues --- 0.40451 0.45532 0.47508 0.47870 0.49108 Eigenvalues --- 0.543451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.26776999D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06345 0.30230 -0.57901 0.21325 Iteration 1 RMS(Cart)= 0.00468295 RMS(Int)= 0.00004601 Iteration 2 RMS(Cart)= 0.00003112 RMS(Int)= 0.00003573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003573 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000600 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56630 0.00113 0.00097 -0.00021 0.00076 2.56706 R2 2.71661 0.00074 -0.00212 0.00009 -0.00201 2.71459 R3 2.05922 0.00011 0.00066 0.00011 0.00078 2.06000 R4 4.15739 0.00889 0.00000 0.00000 0.00000 4.15740 R5 2.06056 0.00034 -0.00114 -0.00050 -0.00164 2.05892 R6 4.50706 0.00411 -0.00188 -0.00622 -0.00808 4.49898 R7 3.29589 -0.00005 0.00072 -0.00025 0.00047 3.29636 R8 2.58501 -0.00125 -0.00047 0.00019 -0.00030 2.58471 R9 4.11829 0.01264 0.00000 0.00000 0.00001 4.11830 R10 2.72006 -0.00060 -0.00025 0.00049 0.00024 2.72030 R11 4.35149 0.00563 0.00134 -0.00108 0.00024 4.35173 R12 2.07469 0.00023 -0.00021 -0.00039 -0.00060 2.07409 R13 2.04097 -0.00010 0.00037 -0.00041 -0.00004 2.04094 R14 4.41428 0.00354 -0.00143 -0.00439 -0.00584 4.40845 R15 2.04472 -0.00033 0.00048 -0.00076 -0.00030 2.04442 R16 2.56524 0.00044 0.00122 -0.00075 0.00048 2.56572 R17 2.04582 -0.00008 -0.00020 -0.00005 -0.00026 2.04557 R18 2.05649 0.00086 -0.00055 -0.00027 -0.00086 2.05563 R19 4.27764 0.00694 -0.00117 -0.00663 -0.00789 4.26975 R20 2.06012 0.00009 0.00041 0.00006 0.00047 2.06059 R21 1.90888 0.00021 -0.00098 0.00098 0.00000 1.90888 R22 1.91182 0.00003 -0.00074 0.00041 -0.00034 1.91148 A1 2.08761 0.00101 0.00082 -0.00006 0.00076 2.08838 A2 2.12297 -0.00064 -0.00249 0.00033 -0.00215 2.12083 A3 2.05792 -0.00035 0.00176 -0.00024 0.00152 2.05944 A4 2.20779 -0.00026 0.00070 -0.00013 0.00058 2.20837 A5 1.47197 0.00199 0.00116 -0.00006 0.00114 1.47312 A6 2.07250 0.00013 -0.00201 0.00112 -0.00089 2.07161 A7 1.91872 -0.00293 -0.00043 -0.00173 -0.00209 1.91663 A8 1.96576 0.00034 0.00149 -0.00040 0.00108 1.96684 A9 1.57573 0.00021 -0.00214 0.00002 -0.00212 1.57361 A10 2.11336 0.00038 -0.00109 0.00169 0.00062 2.11398 A11 1.75766 0.00021 0.00137 -0.00010 0.00125 1.75891 A12 2.12959 0.00020 0.00125 -0.00060 0.00065 2.13024 A13 1.31967 0.00108 -0.00289 -0.00061 -0.00354 1.31612 A14 2.00683 -0.00012 0.00031 0.00017 0.00048 2.00731 A15 1.85408 -0.00280 -0.00101 -0.00333 -0.00425 1.84983 A16 2.14936 0.00022 -0.00053 0.00039 -0.00011 2.14925 A17 1.68202 0.00047 0.00041 0.00068 0.00115 1.68317 A18 2.11731 0.00027 -0.00032 0.00044 0.00016 2.11747 A19 1.30646 0.00053 -0.00250 -0.00159 -0.00412 1.30234 A20 1.97510 -0.00005 0.00178 0.00029 0.00205 1.97715 A21 1.98260 -0.00245 -0.00145 -0.00283 -0.00417 1.97843 A22 2.13378 0.00015 -0.00162 -0.00108 -0.00271 2.13107 A23 2.14633 -0.00018 -0.00062 0.00015 -0.00045 2.14588 A24 1.65793 0.00145 -0.00042 0.00107 0.00069 1.65862 A25 1.95421 0.00057 0.00298 0.00125 0.00423 1.95844 A26 1.43358 0.00088 -0.00286 -0.00221 -0.00510 1.42848 A27 1.90430 -0.00398 0.00059 -0.00021 0.00052 1.90482 A28 2.11536 0.00026 0.00057 0.00074 0.00133 2.11668 A29 2.03769 -0.00003 0.00217 -0.00026 0.00190 2.03959 A30 2.11926 -0.00024 -0.00277 -0.00036 -0.00312 2.11614 A31 1.99055 -0.00022 -0.00334 0.00174 -0.00162 1.98893 A32 1.99797 0.00017 -0.00105 0.00171 0.00064 1.99861 A33 1.92977 0.00002 -0.00010 -0.00011 -0.00024 1.92953 A34 1.20848 0.00279 0.00068 0.00194 0.00263 1.21111 A35 1.21679 0.00370 -0.00054 0.00049 -0.00004 1.21675 A36 1.16885 0.00257 0.00081 0.00275 0.00354 1.17239 A37 1.24730 0.00318 0.00053 0.00289 0.00345 1.25075 D1 -0.50026 0.00123 -0.00103 0.00028 -0.00075 -0.50101 D2 1.43115 -0.00100 -0.00042 -0.00196 -0.00241 1.42873 D3 2.95320 0.00034 -0.00198 -0.00211 -0.00410 2.94909 D4 2.82846 0.00112 -0.00192 0.00013 -0.00178 2.82668 D5 -1.52332 -0.00111 -0.00131 -0.00211 -0.00345 -1.52676 D6 -0.00127 0.00022 -0.00286 -0.00226 -0.00513 -0.00640 D7 0.05603 0.00014 0.00107 0.00139 0.00245 0.05848 D8 -2.92975 0.00023 0.00134 0.00059 0.00194 -2.92781 D9 3.01741 0.00021 0.00150 0.00159 0.00305 3.02047 D10 0.03163 0.00030 0.00176 0.00079 0.00255 0.03418 D11 1.66281 0.00016 0.00064 -0.00094 -0.00036 1.66245 D12 -0.04621 -0.00003 -0.00104 0.00058 -0.00048 -0.04669 D13 -1.77453 0.00098 0.00099 0.00156 0.00252 -1.77201 D14 -2.11260 0.00012 0.00109 -0.00097 0.00015 -2.11245 D15 0.10150 0.00015 0.00229 -0.00139 0.00089 0.10239 D16 2.09595 0.00011 0.00295 -0.00210 0.00086 2.09681 D17 0.08072 -0.00018 -0.00054 0.00052 -0.00001 0.08071 D18 -1.24663 -0.00111 0.00216 0.00200 0.00417 -1.24246 D19 2.89608 0.00151 0.00358 0.00487 0.00852 2.90460 D20 1.46919 0.00124 -0.00323 -0.00011 -0.00338 1.46581 D21 0.14184 0.00031 -0.00052 0.00137 0.00079 0.14263 D22 -1.99863 0.00293 0.00090 0.00423 0.00514 -1.99349 D23 -2.77227 -0.00210 -0.00269 -0.00482 -0.00754 -2.77980 D24 2.18357 -0.00303 0.00001 -0.00334 -0.00336 2.18021 D25 0.04310 -0.00041 0.00143 -0.00048 0.00099 0.04409 D26 -2.45440 -0.00031 0.00525 0.00977 0.01504 -2.43937 D27 -0.20740 -0.00032 0.00088 0.01286 0.01377 -0.19364 D28 2.18865 -0.00111 0.00511 0.01061 0.01576 2.20441 D29 -1.84754 -0.00113 0.00074 0.01369 0.01449 -1.83304 D30 0.41770 0.00153 0.00755 0.01462 0.02209 0.43979 D31 2.66470 0.00152 0.00318 0.01770 0.02082 2.68552 D32 1.87356 -0.00077 0.00135 -0.00229 -0.00094 1.87262 D33 -2.32214 -0.00034 -0.00020 -0.00057 -0.00079 -2.32294 D34 -0.36216 0.00020 -0.00034 0.00001 -0.00034 -0.36250 D35 -1.82419 0.00164 -0.00177 0.00332 0.00162 -1.82257 D36 1.58966 -0.00025 -0.00359 -0.00197 -0.00550 1.58416 D37 0.16931 -0.00024 0.00003 0.00010 0.00020 0.16951 D38 -2.13417 0.00074 0.00299 -0.00107 0.00191 -2.13227 D39 2.00802 0.00064 0.00351 -0.00138 0.00214 2.01016 D40 0.10464 0.00017 0.00234 -0.00149 0.00081 0.10545 D41 1.94194 -0.00129 -0.00168 -0.00051 -0.00227 1.93967 D42 -1.49580 0.00029 0.00178 0.00344 0.00514 -1.49066 D43 -0.04854 -0.00004 -0.00105 0.00066 -0.00040 -0.04894 D44 -3.02088 0.00029 0.00395 0.00143 0.00538 -3.01550 D45 -0.04240 0.00022 0.00408 0.00228 0.00637 -0.03603 D46 0.47821 -0.00174 0.00068 0.00007 0.00074 0.47896 D47 -2.82649 -0.00181 0.00082 0.00092 0.00174 -2.82475 D48 -1.55753 0.00224 0.00028 -0.00055 -0.00026 -1.55779 D49 1.42095 0.00217 0.00042 0.00031 0.00073 1.42168 D50 -1.73642 0.00093 0.00052 -0.00094 -0.00039 -1.73682 D51 1.72995 -0.00085 -0.00171 -0.00176 -0.00344 1.72651 D52 0.17551 -0.00046 0.00026 0.00040 0.00069 0.17619 D53 1.85420 -0.00053 -0.00119 0.00008 -0.00114 1.85306 D54 -2.30105 -0.00052 -0.00289 -0.00116 -0.00403 -2.30508 D55 -0.37074 0.00044 -0.00069 -0.00054 -0.00118 -0.37192 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.032190 0.001800 NO RMS Displacement 0.004686 0.001200 NO Predicted change in Energy=-1.502276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285568 -0.643272 -0.199523 2 6 0 1.069940 -0.601378 -0.278104 3 6 0 0.916892 1.593973 1.707282 4 6 0 1.474433 0.345680 1.665980 5 6 0 -0.402888 1.782608 -0.016663 6 6 0 -1.025811 0.576315 -0.031649 7 1 0 -0.821027 -1.586293 -0.088527 8 1 0 2.523702 0.173598 1.476613 9 1 0 -0.928236 2.698382 0.222302 10 1 0 -2.079816 0.480719 0.230924 11 7 0 1.693465 2.766269 1.399248 12 1 0 1.502797 3.554496 2.001511 13 1 0 2.689558 2.603922 1.331437 14 1 0 1.672497 0.224305 -0.655275 15 1 0 0.536291 1.969960 -0.532547 16 1 0 0.972205 -0.509189 2.098858 17 1 0 -0.037430 1.789241 2.213030 18 17 0 1.960761 -2.098429 -0.188327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358430 0.000000 3 C 3.176016 2.963907 0.000000 4 C 2.748768 2.199999 1.367769 0.000000 5 C 2.435590 2.814421 2.179309 2.901790 0.000000 6 C 1.436501 2.416583 2.798858 3.030900 1.357719 7 H 1.090103 2.140504 4.044674 3.475622 3.395512 8 H 3.371751 2.406874 2.156968 1.080018 3.658376 9 H 3.428937 3.889926 2.613308 3.659539 1.082467 10 H 2.160548 3.369126 3.521254 3.835402 2.137359 11 N 4.254129 3.813573 1.439523 2.445071 2.714239 12 H 5.065970 4.759758 2.067246 3.226436 3.293060 13 H 4.662561 3.935445 2.074511 2.586137 3.472053 14 H 2.189616 1.089534 2.833478 2.332849 2.672706 15 H 2.759590 2.638428 2.302837 2.889969 1.087794 16 H 2.623456 2.380756 2.140019 1.081858 3.408613 17 H 3.434982 3.625889 1.097562 2.160754 2.259454 18 Cl 2.676490 1.744357 4.279816 3.106226 4.547390 6 7 8 9 10 6 C 0.000000 7 H 2.173027 0.000000 8 H 3.877638 4.090732 0.000000 9 H 2.139434 4.297272 4.456871 0.000000 10 H 1.090417 2.441134 4.778958 2.498848 0.000000 11 N 3.773305 5.242227 2.723457 2.874566 4.563592 12 H 4.404220 6.016322 3.570467 3.131842 5.041647 13 H 4.446702 5.647867 2.440299 3.785173 5.335358 14 H 2.791717 3.133230 2.296098 3.695268 3.864059 15 H 2.152512 3.832284 3.348648 1.801453 3.105599 16 H 3.115998 3.026629 1.805694 4.173924 3.712671 17 H 2.736178 4.159978 3.116409 2.362852 3.132461 18 Cl 4.012282 2.830298 2.872462 5.614651 4.811864 11 12 13 14 15 11 N 0.000000 12 H 1.010137 0.000000 13 H 1.011511 1.661623 0.000000 14 H 3.268499 4.263505 3.262516 0.000000 15 H 2.388513 3.141073 2.917688 2.086465 0.000000 16 H 3.426119 4.099334 3.637265 2.934905 3.641496 17 H 2.147748 2.352268 2.979492 3.687824 2.810695 18 Cl 5.124171 6.079530 4.995291 2.386677 4.324279 16 17 18 16 H 0.000000 17 H 2.513002 0.000000 18 Cl 2.955358 4.987309 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.739573 1.382347 0.178358 2 6 0 -1.000158 0.186701 -0.411437 3 6 0 1.678738 -0.643130 0.547544 4 6 0 0.391283 -1.055817 0.754770 5 6 0 1.597224 1.266972 -0.498522 6 6 0 0.596895 1.908629 0.157998 7 1 0 -1.474324 1.876057 0.814531 8 1 0 -0.039896 -1.914939 0.262396 9 1 0 2.628972 1.586928 -0.428815 10 1 0 0.802280 2.757079 0.811420 11 7 0 2.517748 -1.285485 -0.430039 12 1 0 3.473485 -1.413995 -0.129326 13 1 0 2.143485 -2.148363 -0.802226 14 1 0 -0.469349 -0.248429 -1.257597 15 1 0 1.423364 0.623817 -1.358417 16 1 0 -0.170106 -0.733220 1.621482 17 1 0 2.208605 -0.004768 1.266138 18 17 0 -2.546894 -0.567999 -0.127152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6146865 1.0831845 0.8401912 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9616059054 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000118 0.000254 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929248782504E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0034 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 0.000284999 -0.000165824 0.000045560 2 6 -0.003419670 -0.008000698 -0.015574316 3 6 0.017246076 -0.001982147 0.022478883 4 6 0.003284189 0.007488563 0.016004027 5 6 -0.016694144 0.002767471 -0.022213672 6 6 -0.000144658 0.000032293 0.000057117 7 1 -0.000032965 0.000053855 -0.000021538 8 1 -0.000117646 0.000111785 -0.000195285 9 1 -0.000032974 -0.000016821 0.000144223 10 1 -0.000032467 -0.000093374 0.000018264 11 7 -0.000426251 -0.000658105 -0.000261834 12 1 -0.000036984 0.000206557 0.000203684 13 1 0.000133673 -0.000025145 0.000070434 14 1 0.000028995 0.000035667 0.000156278 15 1 -0.000038853 -0.000064636 -0.000193299 16 1 -0.000013792 0.000263618 -0.000373216 17 1 0.000047562 -0.000102083 -0.000277146 18 17 -0.000035091 0.000149023 -0.000068163 ------------------------------------------------------------------- Cartesian Forces: Max 0.022478883 RMS 0.006424981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012765825 RMS 0.002130982 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.97D-05 DEPred=-1.50D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 4.8029D+00 1.5410D-01 Trust test= 1.31D+00 RLast= 5.14D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.01060 0.01212 0.01429 0.02163 Eigenvalues --- 0.02193 0.02461 0.02594 0.03012 0.03415 Eigenvalues --- 0.03573 0.03925 0.04355 0.04703 0.06306 Eigenvalues --- 0.07492 0.08438 0.08597 0.08765 0.09208 Eigenvalues --- 0.09674 0.11705 0.12029 0.15164 0.15402 Eigenvalues --- 0.15721 0.16041 0.16371 0.16558 0.19238 Eigenvalues --- 0.30311 0.30774 0.31472 0.33598 0.33773 Eigenvalues --- 0.35112 0.36483 0.36946 0.37278 0.39760 Eigenvalues --- 0.41102 0.45607 0.47435 0.47738 0.49155 Eigenvalues --- 0.548531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.85577186D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13266 -0.00336 -0.14074 -0.05597 0.06741 Iteration 1 RMS(Cart)= 0.00198976 RMS(Int)= 0.00001752 Iteration 2 RMS(Cart)= 0.00000525 RMS(Int)= 0.00001664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001664 Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56706 0.00081 0.00037 -0.00081 -0.00044 2.56662 R2 2.71459 0.00132 -0.00062 0.00078 0.00017 2.71476 R3 2.06000 -0.00003 0.00029 -0.00019 0.00009 2.06009 R4 4.15740 0.00901 0.00000 0.00000 0.00000 4.15740 R5 2.05892 0.00066 -0.00040 0.00014 -0.00026 2.05866 R6 4.49898 0.00421 -0.00395 -0.00338 -0.00735 4.49163 R7 3.29636 -0.00015 -0.00015 -0.00039 -0.00053 3.29582 R8 2.58471 -0.00125 -0.00008 -0.00054 -0.00063 2.58408 R9 4.11830 0.01277 0.00000 0.00000 0.00000 4.11830 R10 2.72030 -0.00057 0.00039 -0.00153 -0.00113 2.71917 R11 4.35173 0.00573 -0.00139 0.00106 -0.00035 4.35138 R12 2.07409 0.00037 -0.00028 -0.00037 -0.00065 2.07344 R13 2.04094 -0.00010 0.00001 -0.00015 -0.00014 2.04080 R14 4.40845 0.00368 -0.00326 -0.00262 -0.00589 4.40256 R15 2.04442 -0.00023 -0.00002 -0.00066 -0.00068 2.04373 R16 2.56572 0.00045 0.00021 0.00035 0.00056 2.56628 R17 2.04557 0.00003 -0.00019 0.00026 0.00008 2.04564 R18 2.05563 0.00101 -0.00030 0.00005 -0.00028 2.05535 R19 4.26975 0.00708 -0.00281 -0.00261 -0.00546 4.26429 R20 2.06059 0.00004 0.00014 0.00010 0.00024 2.06083 R21 1.90888 0.00029 0.00003 0.00070 0.00073 1.90961 R22 1.91148 0.00013 -0.00008 0.00040 0.00032 1.91180 A1 2.08838 0.00101 0.00026 0.00001 0.00027 2.08864 A2 2.12083 -0.00048 -0.00082 0.00069 -0.00012 2.12070 A3 2.05944 -0.00050 0.00065 -0.00067 -0.00002 2.05942 A4 2.20837 -0.00023 -0.00031 0.00025 -0.00006 2.20831 A5 1.47312 0.00202 0.00052 0.00039 0.00093 1.47405 A6 2.07161 0.00017 -0.00013 0.00045 0.00031 2.07193 A7 1.91663 -0.00297 -0.00130 -0.00126 -0.00251 1.91412 A8 1.96684 0.00024 0.00065 -0.00059 0.00006 1.96690 A9 1.57361 0.00031 -0.00005 0.00065 0.00060 1.57421 A10 2.11398 0.00039 0.00001 -0.00017 -0.00016 2.11382 A11 1.75891 0.00018 0.00001 -0.00024 -0.00024 1.75868 A12 2.13024 0.00025 -0.00038 0.00064 0.00025 2.13049 A13 1.31612 0.00124 -0.00062 0.00048 -0.00015 1.31597 A14 2.00731 -0.00023 0.00089 -0.00017 0.00071 2.00802 A15 1.84983 -0.00279 -0.00114 -0.00143 -0.00251 1.84732 A16 2.14925 0.00021 -0.00015 -0.00039 -0.00053 2.14872 A17 1.68317 0.00047 0.00035 0.00088 0.00125 1.68442 A18 2.11747 0.00032 -0.00051 0.00069 0.00019 2.11765 A19 1.30234 0.00063 -0.00097 -0.00094 -0.00192 1.30043 A20 1.97715 -0.00014 0.00143 0.00004 0.00146 1.97861 A21 1.97843 -0.00241 -0.00197 -0.00144 -0.00334 1.97509 A22 2.13107 0.00033 -0.00104 0.00025 -0.00080 2.13027 A23 2.14588 -0.00016 -0.00050 0.00010 -0.00039 2.14550 A24 1.65862 0.00149 -0.00044 0.00015 -0.00027 1.65835 A25 1.95844 0.00035 0.00193 -0.00015 0.00178 1.96022 A26 1.42848 0.00098 -0.00054 -0.00136 -0.00191 1.42657 A27 1.90482 -0.00401 -0.00033 0.00053 0.00028 1.90510 A28 2.11668 0.00015 0.00039 0.00021 0.00061 2.11729 A29 2.03959 -0.00021 0.00085 -0.00118 -0.00032 2.03927 A30 2.11614 0.00005 -0.00116 0.00091 -0.00025 2.11589 A31 1.98893 -0.00003 -0.00111 0.00002 -0.00110 1.98783 A32 1.99861 -0.00004 -0.00035 -0.00069 -0.00105 1.99756 A33 1.92953 0.00000 -0.00053 -0.00066 -0.00121 1.92832 A34 1.21111 0.00278 0.00143 0.00113 0.00257 1.21368 A35 1.21675 0.00372 0.00063 -0.00046 0.00017 1.21692 A36 1.17239 0.00259 0.00173 0.00151 0.00324 1.17563 A37 1.25075 0.00317 0.00123 0.00116 0.00241 1.25316 D1 -0.50101 0.00124 0.00058 0.00050 0.00108 -0.49993 D2 1.42873 -0.00101 -0.00061 -0.00075 -0.00138 1.42735 D3 2.94909 0.00045 -0.00037 0.00015 -0.00022 2.94887 D4 2.82668 0.00113 -0.00014 0.00042 0.00028 2.82696 D5 -1.52676 -0.00112 -0.00133 -0.00083 -0.00218 -1.52894 D6 -0.00640 0.00034 -0.00109 0.00008 -0.00101 -0.00742 D7 0.05848 0.00011 0.00048 0.00060 0.00108 0.05956 D8 -2.92781 0.00017 -0.00009 0.00099 0.00090 -2.92690 D9 3.02047 0.00021 0.00102 0.00082 0.00184 3.02230 D10 0.03418 0.00027 0.00045 0.00121 0.00166 0.03584 D11 1.66245 0.00017 -0.00027 -0.00073 -0.00103 1.66143 D12 -0.04669 -0.00004 0.00013 -0.00036 -0.00024 -0.04693 D13 -1.77201 0.00092 0.00052 -0.00026 0.00025 -1.77176 D14 -2.11245 0.00009 -0.00007 0.00052 0.00046 -2.11198 D15 0.10239 0.00017 -0.00036 0.00074 0.00038 0.10277 D16 2.09681 0.00006 0.00011 0.00015 0.00026 2.09707 D17 0.08071 -0.00022 -0.00063 -0.00076 -0.00138 0.07933 D18 -1.24246 -0.00127 0.00030 -0.00022 0.00008 -1.24238 D19 2.90460 0.00129 0.00268 0.00058 0.00328 2.90788 D20 1.46581 0.00138 -0.00135 -0.00035 -0.00171 1.46410 D21 0.14263 0.00033 -0.00042 0.00019 -0.00025 0.14239 D22 -1.99349 0.00288 0.00196 0.00099 0.00295 -1.99054 D23 -2.77980 -0.00195 -0.00296 -0.00204 -0.00501 -2.78481 D24 2.18021 -0.00300 -0.00203 -0.00151 -0.00355 2.17666 D25 0.04409 -0.00045 0.00035 -0.00071 -0.00035 0.04374 D26 -2.43937 -0.00025 -0.00493 -0.00007 -0.00499 -2.44436 D27 -0.19364 -0.00032 -0.00710 -0.00165 -0.00874 -0.20237 D28 2.20441 -0.00111 -0.00457 -0.00010 -0.00465 2.19976 D29 -1.83304 -0.00118 -0.00674 -0.00168 -0.00840 -1.84144 D30 0.43979 0.00143 -0.00289 0.00126 -0.00166 0.43813 D31 2.68552 0.00137 -0.00506 -0.00032 -0.00540 2.68012 D32 1.87262 -0.00077 0.00085 -0.00043 0.00042 1.87304 D33 -2.32294 -0.00032 0.00082 -0.00053 0.00029 -2.32265 D34 -0.36250 0.00015 0.00181 -0.00037 0.00142 -0.36107 D35 -1.82257 0.00167 0.00033 0.00128 0.00163 -1.82094 D36 1.58416 -0.00005 -0.00176 0.00008 -0.00167 1.58249 D37 0.16951 -0.00021 -0.00080 0.00018 -0.00057 0.16894 D38 -2.13227 0.00069 0.00087 0.00008 0.00094 -2.13132 D39 2.01016 0.00062 0.00107 0.00066 0.00173 2.01190 D40 0.10545 0.00020 -0.00040 0.00075 0.00034 0.10580 D41 1.93967 -0.00124 -0.00129 0.00011 -0.00121 1.93846 D42 -1.49066 0.00017 0.00150 0.00123 0.00271 -1.48795 D43 -0.04894 -0.00006 0.00018 -0.00038 -0.00021 -0.04915 D44 -3.01550 0.00017 0.00121 0.00111 0.00232 -3.01318 D45 -0.03603 0.00008 0.00199 0.00052 0.00251 -0.03352 D46 0.47896 -0.00174 -0.00057 0.00044 -0.00013 0.47883 D47 -2.82475 -0.00183 0.00021 -0.00015 0.00006 -2.82469 D48 -1.55779 0.00225 0.00028 -0.00039 -0.00011 -1.55790 D49 1.42168 0.00216 0.00106 -0.00098 0.00008 1.42176 D50 -1.73682 0.00092 0.00034 -0.00034 0.00001 -1.73681 D51 1.72651 -0.00083 -0.00080 -0.00102 -0.00180 1.72471 D52 0.17619 -0.00044 -0.00072 0.00036 -0.00035 0.17584 D53 1.85306 -0.00054 0.00086 -0.00034 0.00050 1.85356 D54 -2.30508 -0.00037 -0.00020 -0.00013 -0.00031 -2.30539 D55 -0.37192 0.00039 0.00166 -0.00073 0.00097 -0.37096 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.012086 0.001800 NO RMS Displacement 0.001990 0.001200 NO Predicted change in Energy=-4.459663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285897 -0.643620 -0.199438 2 6 0 1.069454 -0.602887 -0.277307 3 6 0 0.917980 1.594417 1.707012 4 6 0 1.475623 0.346548 1.665268 5 6 0 -0.402587 1.783026 -0.016334 6 6 0 -1.025520 0.576402 -0.031223 7 1 0 -0.822195 -1.586401 -0.089980 8 1 0 2.524548 0.175208 1.473764 9 1 0 -0.928232 2.698032 0.225086 10 1 0 -2.079603 0.480950 0.231621 11 7 0 1.693899 2.766257 1.398398 12 1 0 1.499567 3.555614 1.998657 13 1 0 2.690721 2.604474 1.337833 14 1 0 1.672835 0.222775 -0.652800 15 1 0 0.536327 1.970076 -0.532502 16 1 0 0.972889 -0.508783 2.095734 17 1 0 -0.037295 1.789047 2.210458 18 17 0 1.959249 -2.100227 -0.187677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358197 0.000000 3 C 3.176898 2.964559 0.000000 4 C 2.749639 2.200000 1.367438 0.000000 5 C 2.436340 2.815598 2.179310 2.901539 0.000000 6 C 1.436589 2.416649 2.799108 3.030946 1.358017 7 H 1.090153 2.140263 4.046603 3.478097 3.396253 8 H 3.371748 2.406030 2.156299 1.079942 3.656992 9 H 3.429205 3.890914 2.612005 3.658158 1.082508 10 H 2.160521 3.369016 3.521661 3.835759 2.137585 11 N 4.254401 3.814322 1.438923 2.444146 2.713570 12 H 5.064885 4.760057 2.066299 3.226426 3.289444 13 H 4.666216 3.940095 2.073432 2.584938 3.475212 14 H 2.189249 1.089396 2.831946 2.329732 2.673359 15 H 2.760143 2.639979 2.302650 2.889345 1.087646 16 H 2.621171 2.376868 2.139526 1.081497 3.406634 17 H 3.433259 3.624254 1.097219 2.160314 2.256563 18 Cl 2.676289 1.744075 4.280711 3.107090 4.548327 6 7 8 9 10 6 C 0.000000 7 H 2.173134 0.000000 8 H 3.876716 4.092585 0.000000 9 H 2.139270 4.297311 4.454833 0.000000 10 H 1.090546 2.440993 4.778557 2.498229 0.000000 11 N 3.772866 5.243246 2.721983 2.873480 4.563257 12 H 4.401384 6.016087 3.571169 3.126534 5.038495 13 H 4.449476 5.651784 2.438735 3.787319 5.337514 14 H 2.791510 3.132900 2.291277 3.696367 3.863891 15 H 2.152434 3.832745 3.346592 1.802440 3.105554 16 H 3.113713 3.026703 1.806194 4.171001 3.711091 17 H 2.733538 4.159535 3.116126 2.358331 3.130166 18 Cl 4.012189 2.830192 2.873596 5.615266 4.811508 11 12 13 14 15 11 N 0.000000 12 H 1.010525 0.000000 13 H 1.011680 1.661386 0.000000 14 H 3.267591 4.262400 3.266680 0.000000 15 H 2.387939 3.138236 2.922675 2.087866 0.000000 16 H 3.425204 4.099529 3.635620 2.929085 3.639087 17 H 2.147420 2.351077 2.977998 3.684562 2.808138 18 Cl 5.125301 6.081110 4.999645 2.386360 4.325619 16 17 18 16 H 0.000000 17 H 2.512700 0.000000 18 Cl 2.952891 4.986351 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740172 1.382220 0.177776 2 6 0 -1.000790 0.186271 -0.410853 3 6 0 1.679182 -0.643324 0.547342 4 6 0 0.392047 -1.056466 0.753454 5 6 0 1.597656 1.267025 -0.498273 6 6 0 0.596459 1.908348 0.157867 7 1 0 -1.475517 1.877112 0.812428 8 1 0 -0.038416 -1.914691 0.259056 9 1 0 2.629326 1.586721 -0.425642 10 1 0 0.801397 2.756946 0.811451 11 7 0 2.518468 -1.284618 -0.429817 12 1 0 3.475302 -1.408569 -0.129374 13 1 0 2.147341 -2.151470 -0.796325 14 1 0 -0.469063 -0.250224 -1.255555 15 1 0 1.424172 0.624026 -1.358174 16 1 0 -0.170959 -0.732464 1.618140 17 1 0 2.207327 -0.002740 1.264701 18 17 0 -2.547440 -0.568045 -0.126815 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6161635 1.0828220 0.8398974 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9696924944 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000024 -0.000098 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929200073695E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0034 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 0.000107545 -0.000165347 0.000001854 2 6 -0.003368391 -0.007966754 -0.015786543 3 6 0.016936727 -0.002258563 0.022432165 4 6 0.003363899 0.007402741 0.015979319 5 6 -0.017041307 0.002272117 -0.022214202 6 6 -0.000080107 0.000358365 0.000037498 7 1 -0.000044481 0.000075085 0.000011092 8 1 -0.000033195 0.000044154 -0.000072324 9 1 0.000012140 0.000006644 0.000009403 10 1 0.000035605 -0.000080735 0.000017801 11 7 -0.000041766 -0.000105846 -0.000023043 12 1 0.000001103 0.000180449 0.000071797 13 1 0.000141611 0.000040243 -0.000042281 14 1 0.000079341 0.000096191 0.000042235 15 1 -0.000017707 0.000001459 -0.000230455 16 1 0.000000835 0.000130555 -0.000128853 17 1 -0.000069611 -0.000079039 -0.000041362 18 17 0.000017759 0.000048280 -0.000064100 ------------------------------------------------------------------- Cartesian Forces: Max 0.022432165 RMS 0.006426333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012876744 RMS 0.002146766 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -4.87D-06 DEPred=-4.46D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 4.8029D+00 6.9393D-02 Trust test= 1.09D+00 RLast= 2.31D-02 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.01094 0.01158 0.01446 0.02066 Eigenvalues --- 0.02191 0.02382 0.02466 0.03011 0.03450 Eigenvalues --- 0.03560 0.03788 0.04333 0.04694 0.06396 Eigenvalues --- 0.07359 0.08492 0.08595 0.08796 0.09400 Eigenvalues --- 0.09688 0.11721 0.11993 0.14997 0.15352 Eigenvalues --- 0.15781 0.15923 0.16411 0.16737 0.19266 Eigenvalues --- 0.30156 0.30773 0.31281 0.33630 0.33769 Eigenvalues --- 0.35116 0.36658 0.36977 0.37252 0.40043 Eigenvalues --- 0.41513 0.46997 0.47517 0.48505 0.51703 Eigenvalues --- 0.549661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.73142614D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98997 0.12771 -0.11776 -0.05633 0.05641 Iteration 1 RMS(Cart)= 0.00059271 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000434 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56662 0.00100 0.00007 -0.00004 0.00003 2.56665 R2 2.71476 0.00133 -0.00005 0.00031 0.00026 2.71502 R3 2.06009 -0.00004 0.00003 -0.00011 -0.00008 2.06001 R4 4.15740 0.00907 0.00000 0.00000 0.00000 4.15740 R5 2.05866 0.00073 0.00001 0.00023 0.00023 2.05889 R6 4.49163 0.00438 -0.00131 -0.00063 -0.00195 4.48968 R7 3.29582 -0.00004 -0.00029 -0.00003 -0.00031 3.29551 R8 2.58408 -0.00095 0.00010 0.00020 0.00030 2.58438 R9 4.11830 0.01288 0.00000 0.00000 0.00000 4.11830 R10 2.71917 0.00015 -0.00004 0.00007 0.00002 2.71920 R11 4.35138 0.00575 -0.00092 0.00228 0.00135 4.35273 R12 2.07344 0.00057 -0.00014 -0.00004 -0.00018 2.07326 R13 2.04080 -0.00003 -0.00014 0.00001 -0.00012 2.04067 R14 4.40256 0.00377 -0.00095 -0.00048 -0.00144 4.40112 R15 2.04373 -0.00012 -0.00012 -0.00030 -0.00043 2.04331 R16 2.56628 0.00010 -0.00001 -0.00028 -0.00029 2.56599 R17 2.04564 0.00000 -0.00010 0.00009 -0.00002 2.04563 R18 2.05535 0.00110 -0.00006 0.00007 0.00000 2.05535 R19 4.26429 0.00720 -0.00103 -0.00023 -0.00128 4.26301 R20 2.06083 -0.00002 0.00001 -0.00003 -0.00002 2.06081 R21 1.90961 0.00018 0.00016 0.00033 0.00050 1.91011 R22 1.91180 0.00014 0.00003 0.00026 0.00029 1.91209 A1 2.08864 0.00102 -0.00004 0.00007 0.00002 2.08867 A2 2.12070 -0.00047 -0.00004 0.00040 0.00036 2.12106 A3 2.05942 -0.00053 0.00014 -0.00047 -0.00033 2.05908 A4 2.20831 -0.00025 -0.00048 0.00020 -0.00028 2.20803 A5 1.47405 0.00203 -0.00038 -0.00004 -0.00041 1.47364 A6 2.07193 0.00018 0.00035 0.00011 0.00045 2.07238 A7 1.91412 -0.00295 -0.00036 -0.00033 -0.00068 1.91344 A8 1.96690 0.00025 0.00023 -0.00034 -0.00011 1.96679 A9 1.57421 0.00029 0.00056 0.00054 0.00110 1.57530 A10 2.11382 0.00042 0.00027 -0.00010 0.00017 2.11399 A11 1.75868 0.00017 -0.00025 -0.00025 -0.00050 1.75818 A12 2.13049 0.00023 -0.00063 0.00021 -0.00043 2.13006 A13 1.31597 0.00129 -0.00018 0.00012 -0.00006 1.31591 A14 2.00802 -0.00025 0.00061 0.00000 0.00061 2.00863 A15 1.84732 -0.00279 -0.00025 -0.00028 -0.00051 1.84681 A16 2.14872 0.00027 0.00007 -0.00034 -0.00027 2.14845 A17 1.68442 0.00042 -0.00018 0.00024 0.00007 1.68448 A18 2.11765 0.00030 -0.00048 0.00034 -0.00014 2.11751 A19 1.30043 0.00069 -0.00018 -0.00081 -0.00099 1.29944 A20 1.97861 -0.00020 0.00074 0.00016 0.00090 1.97950 A21 1.97509 -0.00237 -0.00055 -0.00021 -0.00073 1.97435 A22 2.13027 0.00034 -0.00031 0.00013 -0.00019 2.13008 A23 2.14550 -0.00012 -0.00025 0.00002 -0.00023 2.14527 A24 1.65835 0.00154 -0.00048 -0.00030 -0.00077 1.65758 A25 1.96022 0.00027 0.00071 -0.00015 0.00056 1.96078 A26 1.42657 0.00101 0.00030 -0.00087 -0.00057 1.42600 A27 1.90510 -0.00404 -0.00022 0.00116 0.00096 1.90605 A28 2.11729 0.00019 0.00008 -0.00013 -0.00004 2.11724 A29 2.03927 -0.00022 0.00016 -0.00050 -0.00034 2.03893 A30 2.11589 0.00002 -0.00018 0.00054 0.00036 2.11625 A31 1.98783 0.00008 0.00001 0.00043 0.00044 1.98826 A32 1.99756 0.00009 0.00021 0.00039 0.00060 1.99816 A33 1.92832 -0.00007 -0.00007 -0.00009 -0.00016 1.92816 A34 1.21368 0.00276 0.00041 0.00020 0.00061 1.21429 A35 1.21692 0.00376 0.00040 -0.00099 -0.00059 1.21633 A36 1.17563 0.00254 0.00058 0.00029 0.00087 1.17650 A37 1.25316 0.00316 0.00046 0.00011 0.00056 1.25373 D1 -0.49993 0.00126 0.00073 0.00030 0.00103 -0.49890 D2 1.42735 -0.00096 -0.00007 -0.00011 -0.00018 1.42718 D3 2.94887 0.00047 0.00032 0.00047 0.00080 2.94967 D4 2.82696 0.00114 0.00038 0.00038 0.00076 2.82772 D5 -1.52894 -0.00108 -0.00042 -0.00003 -0.00045 -1.52939 D6 -0.00742 0.00035 -0.00003 0.00055 0.00052 -0.00690 D7 0.05956 0.00011 -0.00001 0.00045 0.00044 0.06000 D8 -2.92690 0.00015 -0.00047 0.00104 0.00057 -2.92633 D9 3.02230 0.00022 0.00031 0.00047 0.00077 3.02308 D10 0.03584 0.00027 -0.00015 0.00106 0.00091 0.03675 D11 1.66143 0.00018 -0.00040 -0.00048 -0.00088 1.66054 D12 -0.04693 -0.00005 0.00060 -0.00026 0.00033 -0.04660 D13 -1.77176 0.00092 0.00001 -0.00059 -0.00057 -1.77233 D14 -2.11198 0.00014 -0.00063 0.00042 -0.00020 -2.11219 D15 0.10277 0.00019 -0.00134 0.00058 -0.00076 0.10201 D16 2.09707 0.00009 -0.00092 0.00037 -0.00056 2.09651 D17 0.07933 -0.00021 -0.00013 -0.00054 -0.00067 0.07866 D18 -1.24238 -0.00128 0.00020 0.00026 0.00046 -1.24192 D19 2.90788 0.00126 0.00127 0.00015 0.00142 2.90930 D20 1.46410 0.00144 -0.00047 -0.00055 -0.00102 1.46308 D21 0.14239 0.00036 -0.00014 0.00025 0.00011 0.14250 D22 -1.99054 0.00291 0.00093 0.00014 0.00107 -1.98947 D23 -2.78481 -0.00191 -0.00131 -0.00100 -0.00230 -2.78711 D24 2.17666 -0.00299 -0.00098 -0.00020 -0.00117 2.17549 D25 0.04374 -0.00044 0.00010 -0.00031 -0.00021 0.04353 D26 -2.44436 -0.00028 -0.00167 0.00065 -0.00101 -2.44537 D27 -0.20237 -0.00023 -0.00156 0.00128 -0.00028 -0.20266 D28 2.19976 -0.00115 -0.00121 0.00086 -0.00035 2.19941 D29 -1.84144 -0.00110 -0.00110 0.00148 0.00038 -1.84106 D30 0.43813 0.00137 -0.00076 0.00111 0.00036 0.43849 D31 2.68012 0.00142 -0.00065 0.00174 0.00109 2.68121 D32 1.87304 -0.00081 0.00035 0.00005 0.00040 1.87344 D33 -2.32265 -0.00031 0.00066 0.00000 0.00066 -2.32198 D34 -0.36107 0.00014 0.00131 0.00007 0.00137 -0.35970 D35 -1.82094 0.00171 0.00034 0.00035 0.00069 -1.82025 D36 1.58249 0.00000 -0.00072 -0.00007 -0.00080 1.58169 D37 0.16894 -0.00020 -0.00056 -0.00009 -0.00064 0.16830 D38 -2.13132 0.00074 -0.00044 0.00014 -0.00030 -2.13163 D39 2.01190 0.00059 -0.00056 0.00051 -0.00005 2.01185 D40 0.10580 0.00022 -0.00139 0.00060 -0.00079 0.10501 D41 1.93846 -0.00130 -0.00043 0.00013 -0.00030 1.93816 D42 -1.48795 0.00011 0.00075 0.00067 0.00143 -1.48652 D43 -0.04915 -0.00007 0.00064 -0.00029 0.00034 -0.04881 D44 -3.01318 0.00007 -0.00004 0.00062 0.00058 -3.01260 D45 -0.03352 0.00001 0.00047 -0.00010 0.00037 -0.03314 D46 0.47883 -0.00175 -0.00072 0.00066 -0.00006 0.47877 D47 -2.82469 -0.00181 -0.00021 -0.00006 -0.00027 -2.82496 D48 -1.55790 0.00222 0.00001 -0.00059 -0.00058 -1.55848 D49 1.42176 0.00216 0.00052 -0.00131 -0.00079 1.42097 D50 -1.73681 0.00087 0.00037 -0.00050 -0.00013 -1.73694 D51 1.72471 -0.00082 -0.00009 -0.00051 -0.00060 1.72411 D52 0.17584 -0.00043 -0.00058 0.00006 -0.00052 0.17531 D53 1.85356 -0.00049 0.00074 0.00013 0.00087 1.85442 D54 -2.30539 -0.00031 0.00047 0.00028 0.00076 -2.30463 D55 -0.37096 0.00039 0.00132 -0.00018 0.00115 -0.36981 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001997 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-1.142299D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285804 -0.643670 -0.199112 2 6 0 1.069570 -0.603293 -0.277017 3 6 0 0.917899 1.594430 1.707369 4 6 0 1.475464 0.346358 1.665512 5 6 0 -0.402053 1.782986 -0.016453 6 6 0 -1.025201 0.576641 -0.030839 7 1 0 -0.822679 -1.586104 -0.089914 8 1 0 2.524185 0.175167 1.473128 9 1 0 -0.927440 2.697984 0.225521 10 1 0 -2.079123 0.481074 0.232564 11 7 0 1.693674 2.766327 1.398552 12 1 0 1.499044 3.556396 1.998218 13 1 0 2.690752 2.605213 1.337827 14 1 0 1.673011 0.222822 -0.651776 15 1 0 0.536729 1.969463 -0.533066 16 1 0 0.972147 -0.508865 2.094944 17 1 0 -0.037908 1.788421 2.209845 18 17 0 1.959499 -2.100441 -0.188733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358211 0.000000 3 C 3.176895 2.964925 0.000000 4 C 2.749371 2.200001 1.367594 0.000000 5 C 2.436296 2.815652 2.179309 2.901375 0.000000 6 C 1.436727 2.416799 2.798731 3.030505 1.357862 7 H 1.090111 2.140451 4.046682 3.478130 3.396041 8 H 3.370892 2.405184 2.156231 1.079877 3.656064 9 H 3.429091 3.890890 2.611318 3.657549 1.082499 10 H 2.160413 3.368945 3.520902 3.834915 2.137650 11 N 4.254285 3.814626 1.438936 2.444408 2.713165 12 H 5.065027 4.760689 2.066794 3.227320 3.289081 13 H 4.666617 3.940871 2.073947 2.585872 3.474993 14 H 2.189216 1.089519 2.831442 2.328972 2.672758 15 H 2.759809 2.639802 2.303364 2.889539 1.087646 16 H 2.619791 2.375839 2.139394 1.081271 3.405731 17 H 3.432141 3.623712 1.097125 2.160125 2.255888 18 Cl 2.676504 1.743909 4.281613 3.107948 4.548364 6 7 8 9 10 6 C 0.000000 7 H 2.173010 0.000000 8 H 3.875724 4.092270 0.000000 9 H 2.139013 4.296963 4.453633 0.000000 10 H 1.090534 2.440465 4.777344 2.498223 0.000000 11 N 3.772289 5.243207 2.722025 2.872439 4.562445 12 H 4.400890 6.016312 3.572023 3.125245 5.037700 13 H 4.449344 5.652414 2.439503 3.786442 5.337160 14 H 2.791254 3.133109 2.289538 3.695730 3.863580 15 H 2.152164 3.832288 3.345787 1.802772 3.105506 16 H 3.112343 3.025797 1.806482 4.169779 3.709270 17 H 2.732000 4.158386 3.116033 2.357141 3.128155 18 Cl 4.012497 2.831046 2.873856 5.615239 4.811671 11 12 13 14 15 11 N 0.000000 12 H 1.010787 0.000000 13 H 1.011835 1.661636 0.000000 14 H 3.267061 4.262095 3.266513 0.000000 15 H 2.388443 3.138759 2.923052 2.087099 0.000000 16 H 3.425266 4.100406 3.636526 2.927636 3.638425 17 H 2.147760 2.352179 2.978784 3.683370 2.808299 18 Cl 5.125970 6.082318 5.000830 2.386218 4.325154 16 17 18 16 H 0.000000 17 H 2.512158 0.000000 18 Cl 2.953500 4.986589 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740050 1.382026 0.178049 2 6 0 -1.001066 0.185975 -0.410229 3 6 0 1.679583 -0.643187 0.547578 4 6 0 0.392301 -1.056228 0.754017 5 6 0 1.597439 1.266620 -0.498977 6 6 0 0.596792 1.907973 0.157650 7 1 0 -1.474937 1.877605 0.812622 8 1 0 -0.038299 -1.914016 0.259125 9 1 0 2.629215 1.585914 -0.426223 10 1 0 0.801842 2.756323 0.811502 11 7 0 2.518735 -1.284398 -0.429769 12 1 0 3.476175 -1.407771 -0.130140 13 1 0 2.148105 -2.151539 -0.796525 14 1 0 -0.468845 -0.251033 -1.254514 15 1 0 1.423180 0.623800 -1.358856 16 1 0 -0.170651 -0.731144 1.618050 17 1 0 2.207051 -0.001520 1.264323 18 17 0 -2.547881 -0.567936 -0.127030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6168617 1.0825061 0.8398248 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9706587440 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000023 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929186102792E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0034 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 0.000128880 -0.000139781 -0.000036817 2 6 -0.003453429 -0.007893355 -0.015888365 3 6 0.017108120 -0.002393586 0.022361743 4 6 0.003326505 0.007719919 0.015922098 5 6 -0.017043407 0.002366856 -0.022228964 6 6 -0.000104483 0.000147303 0.000026049 7 1 -0.000015575 0.000046470 0.000010707 8 1 0.000004271 0.000020423 -0.000001013 9 1 0.000024374 0.000040678 -0.000028624 10 1 0.000026421 -0.000056618 0.000016187 11 7 -0.000032354 -0.000033194 0.000063558 12 1 0.000003362 0.000026369 0.000004928 13 1 0.000022723 -0.000006992 -0.000011330 14 1 0.000053499 0.000059324 0.000029577 15 1 -0.000010458 0.000033951 -0.000207501 16 1 0.000006003 0.000053172 -0.000029698 17 1 -0.000051726 -0.000007529 0.000036208 18 17 0.000007274 0.000016589 -0.000038745 ------------------------------------------------------------------- Cartesian Forces: Max 0.022361743 RMS 0.006440135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012910804 RMS 0.002154153 Search for a local minimum. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -1.40D-06 DEPred=-1.14D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-03 DXNew= 4.8029D+00 2.2021D-02 Trust test= 1.22D+00 RLast= 7.34D-03 DXMaxT set to 2.86D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00254 0.01121 0.01214 0.01445 0.01854 Eigenvalues --- 0.02223 0.02321 0.02475 0.03005 0.03377 Eigenvalues --- 0.03554 0.03757 0.04333 0.04688 0.06093 Eigenvalues --- 0.06876 0.08456 0.08554 0.08879 0.09453 Eigenvalues --- 0.09728 0.11687 0.11930 0.14338 0.15331 Eigenvalues --- 0.15503 0.15793 0.16427 0.16972 0.19266 Eigenvalues --- 0.30095 0.30640 0.30915 0.33582 0.33773 Eigenvalues --- 0.35123 0.36678 0.37166 0.37354 0.40294 Eigenvalues --- 0.41480 0.47495 0.47534 0.48599 0.54334 Eigenvalues --- 0.556811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.69959120D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56513 -0.48318 -0.16875 0.07845 0.00835 Iteration 1 RMS(Cart)= 0.00062658 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000128 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56665 0.00093 -0.00009 -0.00011 -0.00020 2.56645 R2 2.71502 0.00129 0.00034 0.00006 0.00040 2.71542 R3 2.06001 -0.00003 -0.00011 -0.00003 -0.00014 2.05987 R4 4.15740 0.00912 0.00000 0.00000 0.00000 4.15740 R5 2.05889 0.00072 0.00027 0.00006 0.00034 2.05923 R6 4.48968 0.00443 -0.00090 0.00004 -0.00086 4.48882 R7 3.29551 -0.00001 -0.00029 0.00010 -0.00019 3.29532 R8 2.58438 -0.00113 0.00016 -0.00007 0.00009 2.58447 R9 4.11830 0.01291 0.00000 0.00000 0.00000 4.11829 R10 2.71920 -0.00003 -0.00015 -0.00013 -0.00028 2.71892 R11 4.35273 0.00574 0.00069 0.00218 0.00287 4.35559 R12 2.07326 0.00061 -0.00011 0.00006 -0.00005 2.07322 R13 2.04067 0.00000 -0.00009 0.00006 -0.00003 2.04064 R14 4.40112 0.00378 -0.00069 -0.00018 -0.00088 4.40024 R15 2.04331 -0.00003 -0.00028 -0.00007 -0.00034 2.04296 R16 2.56599 0.00026 -0.00015 0.00008 -0.00008 2.56591 R17 2.04563 0.00002 0.00001 0.00005 0.00006 2.04569 R18 2.05535 0.00110 0.00006 0.00007 0.00013 2.05548 R19 4.26301 0.00724 -0.00040 0.00036 -0.00005 4.26296 R20 2.06081 -0.00002 -0.00004 -0.00003 -0.00007 2.06074 R21 1.91011 0.00002 0.00034 -0.00006 0.00028 1.91039 R22 1.91209 0.00002 0.00022 -0.00003 0.00019 1.91228 A1 2.08867 0.00101 -0.00004 -0.00007 -0.00011 2.08856 A2 2.12106 -0.00050 0.00039 0.00006 0.00045 2.12152 A3 2.05908 -0.00049 -0.00032 -0.00006 -0.00038 2.05871 A4 2.20803 -0.00022 -0.00026 0.00021 -0.00005 2.20798 A5 1.47364 0.00205 -0.00034 0.00003 -0.00032 1.47332 A6 2.07238 0.00013 0.00039 -0.00007 0.00032 2.07270 A7 1.91344 -0.00295 -0.00036 -0.00015 -0.00051 1.91294 A8 1.96679 0.00027 -0.00014 -0.00014 -0.00027 1.96651 A9 1.57530 0.00026 0.00092 0.00009 0.00101 1.57631 A10 2.11399 0.00041 0.00004 -0.00004 0.00000 2.11399 A11 1.75818 0.00018 -0.00043 -0.00014 -0.00057 1.75761 A12 2.13006 0.00025 -0.00033 0.00025 -0.00008 2.12998 A13 1.31591 0.00131 0.00024 0.00009 0.00033 1.31624 A14 2.00863 -0.00027 0.00040 -0.00020 0.00020 2.00883 A15 1.84681 -0.00280 -0.00007 -0.00003 -0.00009 1.84672 A16 2.14845 0.00028 -0.00018 -0.00014 -0.00031 2.14814 A17 1.68448 0.00043 -0.00002 0.00016 0.00014 1.68462 A18 2.11751 0.00031 -0.00013 0.00010 -0.00003 2.11748 A19 1.29944 0.00072 -0.00034 -0.00033 -0.00067 1.29877 A20 1.97950 -0.00023 0.00049 0.00004 0.00054 1.98004 A21 1.97435 -0.00239 -0.00027 0.00005 -0.00022 1.97413 A22 2.13008 0.00038 0.00008 0.00013 0.00021 2.13029 A23 2.14527 -0.00013 -0.00014 0.00003 -0.00011 2.14516 A24 1.65758 0.00156 -0.00058 -0.00025 -0.00084 1.65674 A25 1.96078 0.00024 0.00010 -0.00027 -0.00017 1.96061 A26 1.42600 0.00102 0.00004 -0.00046 -0.00042 1.42558 A27 1.90605 -0.00406 0.00051 0.00105 0.00157 1.90762 A28 2.11724 0.00016 -0.00010 -0.00008 -0.00019 2.11706 A29 2.03893 -0.00018 -0.00039 -0.00013 -0.00052 2.03841 A30 2.11625 0.00001 0.00048 0.00019 0.00067 2.11692 A31 1.98826 0.00002 0.00032 -0.00007 0.00025 1.98851 A32 1.99816 -0.00001 0.00023 -0.00008 0.00014 1.99830 A33 1.92816 -0.00001 -0.00014 0.00008 -0.00007 1.92810 A34 1.21429 0.00278 0.00028 0.00008 0.00036 1.21465 A35 1.21633 0.00377 -0.00030 -0.00094 -0.00125 1.21508 A36 1.17650 0.00254 0.00040 -0.00001 0.00039 1.17689 A37 1.25373 0.00316 0.00018 -0.00015 0.00003 1.25375 D1 -0.49890 0.00124 0.00080 -0.00023 0.00057 -0.49833 D2 1.42718 -0.00097 0.00004 -0.00035 -0.00031 1.42687 D3 2.94967 0.00045 0.00087 -0.00023 0.00064 2.95031 D4 2.82772 0.00113 0.00065 0.00019 0.00084 2.82856 D5 -1.52939 -0.00108 -0.00011 0.00007 -0.00004 -1.52943 D6 -0.00690 0.00034 0.00072 0.00019 0.00091 -0.00599 D7 0.06000 0.00010 0.00009 0.00076 0.00085 0.06085 D8 -2.92633 0.00015 0.00017 0.00091 0.00108 -2.92525 D9 3.02308 0.00020 0.00031 0.00037 0.00067 3.02375 D10 0.03675 0.00025 0.00039 0.00052 0.00091 0.03766 D11 1.66054 0.00021 -0.00058 -0.00012 -0.00070 1.65984 D12 -0.04660 -0.00005 0.00028 -0.00014 0.00014 -0.04645 D13 -1.77233 0.00094 -0.00056 -0.00011 -0.00067 -1.77301 D14 -2.11219 0.00011 -0.00017 0.00009 -0.00007 -2.11226 D15 0.10201 0.00020 -0.00063 0.00031 -0.00032 0.10169 D16 2.09651 0.00011 -0.00047 0.00017 -0.00030 2.09621 D17 0.07866 -0.00020 -0.00048 -0.00013 -0.00061 0.07805 D18 -1.24192 -0.00132 -0.00008 0.00016 0.00008 -1.24184 D19 2.90930 0.00123 0.00035 -0.00008 0.00027 2.90956 D20 1.46308 0.00147 -0.00045 -0.00010 -0.00055 1.46253 D21 0.14250 0.00034 -0.00004 0.00018 0.00014 0.14264 D22 -1.98947 0.00290 0.00039 -0.00006 0.00033 -1.98914 D23 -2.78711 -0.00187 -0.00105 -0.00012 -0.00116 -2.78828 D24 2.17549 -0.00300 -0.00065 0.00017 -0.00047 2.17502 D25 0.04353 -0.00044 -0.00022 -0.00007 -0.00029 0.04324 D26 -2.44537 -0.00025 -0.00223 0.00179 -0.00044 -2.44581 D27 -0.20266 -0.00024 -0.00193 0.00176 -0.00017 -0.20283 D28 2.19941 -0.00114 -0.00185 0.00189 0.00004 2.19945 D29 -1.84106 -0.00113 -0.00155 0.00186 0.00031 -1.84075 D30 0.43849 0.00138 -0.00181 0.00184 0.00004 0.43853 D31 2.68121 0.00139 -0.00151 0.00181 0.00031 2.68151 D32 1.87344 -0.00080 0.00038 -0.00002 0.00036 1.87381 D33 -2.32198 -0.00032 0.00052 -0.00003 0.00049 -2.32149 D34 -0.35970 0.00011 0.00101 -0.00022 0.00079 -0.35891 D35 -1.82025 0.00169 0.00036 0.00010 0.00045 -1.81980 D36 1.58169 0.00002 -0.00013 0.00009 -0.00005 1.58165 D37 0.16830 -0.00019 -0.00046 0.00004 -0.00042 0.16788 D38 -2.13163 0.00074 -0.00035 0.00008 -0.00027 -2.13189 D39 2.01185 0.00058 -0.00018 0.00025 0.00007 2.01191 D40 0.10501 0.00023 -0.00065 0.00033 -0.00032 0.10469 D41 1.93816 -0.00129 -0.00007 0.00018 0.00012 1.93828 D42 -1.48652 0.00009 0.00059 0.00019 0.00078 -1.48574 D43 -0.04881 -0.00007 0.00029 -0.00015 0.00013 -0.04868 D44 -3.01260 0.00005 0.00000 -0.00002 -0.00003 -3.01263 D45 -0.03314 -0.00001 -0.00017 -0.00021 -0.00038 -0.03353 D46 0.47877 -0.00176 -0.00018 0.00043 0.00025 0.47902 D47 -2.82496 -0.00182 -0.00035 0.00024 -0.00011 -2.82507 D48 -1.55848 0.00223 -0.00032 -0.00072 -0.00104 -1.55953 D49 1.42097 0.00217 -0.00049 -0.00091 -0.00140 1.41957 D50 -1.73694 0.00088 0.00001 -0.00037 -0.00036 -1.73730 D51 1.72411 -0.00081 -0.00015 -0.00003 -0.00018 1.72394 D52 0.17531 -0.00041 -0.00043 0.00016 -0.00027 0.17504 D53 1.85442 -0.00052 0.00067 -0.00012 0.00056 1.85498 D54 -2.30463 -0.00031 0.00082 0.00004 0.00086 -2.30376 D55 -0.36981 0.00037 0.00093 -0.00042 0.00051 -0.36929 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003018 0.001800 NO RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-4.935625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285698 -0.643848 -0.198894 2 6 0 1.069565 -0.603540 -0.276926 3 6 0 0.917640 1.594537 1.707538 4 6 0 1.475113 0.346376 1.665546 5 6 0 -0.401535 1.782900 -0.016897 6 6 0 -1.024980 0.576745 -0.030358 7 1 0 -0.822994 -1.585936 -0.089523 8 1 0 2.523763 0.175424 1.472652 9 1 0 -0.926316 2.698260 0.225171 10 1 0 -2.078549 0.480772 0.234161 11 7 0 1.693468 2.766286 1.398976 12 1 0 1.498718 3.556667 1.998442 13 1 0 2.690671 2.605242 1.338422 14 1 0 1.673086 0.222951 -0.651244 15 1 0 0.536803 1.968931 -0.534619 16 1 0 0.971635 -0.508742 2.094542 17 1 0 -0.038422 1.788355 2.209541 18 17 0 1.959796 -2.100470 -0.189960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358105 0.000000 3 C 3.176928 2.965252 0.000000 4 C 2.749024 2.200001 1.367642 0.000000 5 C 2.436318 2.815465 2.179307 2.901038 0.000000 6 C 1.436938 2.416813 2.798206 3.029789 1.357820 7 H 1.090036 2.140561 4.046559 3.477843 3.395874 8 H 3.370213 2.404682 2.156080 1.079861 3.655147 9 H 3.429272 3.890697 2.610706 3.656897 1.082532 10 H 2.160236 3.368614 3.519724 3.833463 2.137977 11 N 4.254327 3.814921 1.438790 2.444320 2.713076 12 H 5.065249 4.761176 2.066938 3.227591 3.289195 13 H 4.666765 3.941270 2.073985 2.585936 3.474892 14 H 2.189245 1.089696 2.831219 2.328507 2.672057 15 H 2.759679 2.639668 2.304881 2.890300 1.087713 16 H 2.618967 2.375382 2.139268 1.081089 3.405201 17 H 3.431809 3.623715 1.097099 2.160097 2.255860 18 Cl 2.676577 1.743810 4.282483 3.108838 4.548230 6 7 8 9 10 6 C 0.000000 7 H 2.172898 0.000000 8 H 3.874748 4.091890 0.000000 9 H 2.139125 4.296980 4.452409 0.000000 10 H 1.090499 2.439768 4.775811 2.498995 0.000000 11 N 3.771875 5.243095 2.721650 2.871535 4.561632 12 H 4.400570 6.016337 3.572110 3.124443 5.036930 13 H 4.449092 5.652507 2.439239 3.785574 5.336499 14 H 2.791098 3.133371 2.288415 3.694881 3.863312 15 H 2.152121 3.832001 3.345715 1.802753 3.105753 16 H 3.111262 3.025092 1.806635 4.169127 3.707260 17 H 2.731015 4.157774 3.115982 2.356694 3.126342 18 Cl 4.012709 2.831740 2.874375 5.615138 4.811540 11 12 13 14 15 11 N 0.000000 12 H 1.010935 0.000000 13 H 1.011936 1.661803 0.000000 14 H 3.266859 4.262031 3.266429 0.000000 15 H 2.390071 3.140476 2.924436 2.086429 0.000000 16 H 3.425005 4.100561 3.636440 2.926901 3.638740 17 H 2.147745 2.352508 2.978943 3.682912 2.809610 18 Cl 5.126496 6.083165 5.001385 2.386057 4.324780 16 17 18 16 H 0.000000 17 H 2.511989 0.000000 18 Cl 2.954490 4.987327 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740153 1.381774 0.178451 2 6 0 -1.001290 0.185773 -0.409630 3 6 0 1.680099 -0.642818 0.547614 4 6 0 0.392807 -1.055810 0.754403 5 6 0 1.596967 1.266400 -0.499934 6 6 0 0.596951 1.907617 0.157702 7 1 0 -1.474459 1.877659 0.813331 8 1 0 -0.037761 -1.913443 0.259251 9 1 0 2.628974 1.585195 -0.427776 10 1 0 0.801984 2.755313 0.812348 11 7 0 2.518982 -1.284232 -0.429616 12 1 0 3.476768 -1.407295 -0.130463 13 1 0 2.148429 -2.151649 -0.796077 14 1 0 -0.468785 -0.251582 -1.253785 15 1 0 1.421878 0.624338 -1.360296 16 1 0 -0.169948 -0.730336 1.618190 17 1 0 2.207441 -0.000558 1.263881 18 17 0 -2.548216 -0.567978 -0.127231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6174615 1.0822416 0.8397818 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9716291870 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000038 -0.000031 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929178893336E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0034 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 0.000002519 -0.000026060 -0.000016665 2 6 -0.003364896 -0.007826733 -0.015991388 3 6 0.017097466 -0.002494102 0.022340077 4 6 0.003354826 0.007858330 0.015908853 5 6 -0.017077341 0.002408401 -0.022260648 6 6 -0.000028592 0.000013145 0.000004100 7 1 0.000002114 0.000002613 -0.000002078 8 1 0.000020590 -0.000005793 0.000037969 9 1 0.000017850 0.000021190 -0.000036306 10 1 0.000016452 -0.000001173 0.000010498 11 7 0.000039639 0.000092168 0.000071386 12 1 0.000007222 -0.000049959 -0.000036946 13 1 -0.000035418 -0.000006660 -0.000006574 14 1 0.000005031 0.000011722 0.000037451 15 1 -0.000009720 0.000022759 -0.000133466 16 1 -0.000005870 -0.000016220 0.000019397 17 1 -0.000047151 0.000009083 0.000064207 18 17 0.000005277 -0.000012712 -0.000009866 ------------------------------------------------------------------- Cartesian Forces: Max 0.022340077 RMS 0.006447874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012927853 RMS 0.002157734 Search for a local minimum. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -7.21D-07 DEPred=-4.94D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 6.05D-03 DXMaxT set to 2.86D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00252 0.01102 0.01225 0.01465 0.01586 Eigenvalues --- 0.02175 0.02354 0.02501 0.02993 0.03176 Eigenvalues --- 0.03564 0.03671 0.04322 0.04626 0.04836 Eigenvalues --- 0.06665 0.08489 0.08578 0.08800 0.09118 Eigenvalues --- 0.09704 0.11583 0.11918 0.15025 0.15410 Eigenvalues --- 0.15764 0.15912 0.16384 0.17115 0.19354 Eigenvalues --- 0.30322 0.30855 0.31219 0.33538 0.33798 Eigenvalues --- 0.35104 0.36589 0.36998 0.37359 0.40477 Eigenvalues --- 0.42548 0.47529 0.47961 0.49266 0.54571 Eigenvalues --- 0.574211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.68825990D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89147 -1.19224 0.19063 0.14434 -0.03421 Iteration 1 RMS(Cart)= 0.00054296 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000108 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56645 0.00100 -0.00011 0.00008 -0.00003 2.56642 R2 2.71542 0.00121 0.00019 0.00000 0.00019 2.71561 R3 2.05987 0.00000 -0.00008 0.00003 -0.00006 2.05981 R4 4.15740 0.00915 0.00000 0.00000 0.00000 4.15740 R5 2.05923 0.00067 0.00020 -0.00004 0.00016 2.05939 R6 4.48882 0.00447 0.00035 -0.00048 -0.00014 4.48868 R7 3.29532 0.00001 0.00000 0.00003 0.00003 3.29535 R8 2.58447 -0.00116 0.00005 0.00001 0.00006 2.58453 R9 4.11829 0.01293 0.00000 0.00000 0.00000 4.11829 R10 2.71892 0.00003 -0.00012 0.00012 0.00000 2.71892 R11 4.35559 0.00570 0.00220 0.00072 0.00291 4.35850 R12 2.07322 0.00063 0.00006 0.00007 0.00013 2.07334 R13 2.04064 0.00001 0.00002 0.00002 0.00004 2.04068 R14 4.40024 0.00378 0.00010 -0.00070 -0.00061 4.39963 R15 2.04296 0.00003 -0.00011 0.00008 -0.00004 2.04293 R16 2.56591 0.00026 -0.00003 -0.00001 -0.00004 2.56587 R17 2.04569 0.00000 0.00004 -0.00001 0.00003 2.04572 R18 2.05548 0.00107 0.00011 0.00001 0.00012 2.05560 R19 4.26296 0.00725 0.00067 -0.00006 0.00060 4.26356 R20 2.06074 -0.00001 -0.00006 -0.00001 -0.00007 2.06067 R21 1.91039 -0.00006 0.00002 -0.00008 -0.00006 1.91033 R22 1.91228 -0.00003 0.00004 -0.00005 -0.00001 1.91227 A1 2.08856 0.00101 -0.00011 0.00003 -0.00008 2.08848 A2 2.12152 -0.00053 0.00024 -0.00007 0.00017 2.12169 A3 2.05871 -0.00045 -0.00018 0.00007 -0.00011 2.05859 A4 2.20798 -0.00023 0.00006 0.00006 0.00012 2.20810 A5 1.47332 0.00206 -0.00022 0.00024 0.00002 1.47334 A6 2.07270 0.00011 0.00009 -0.00004 0.00005 2.07275 A7 1.91294 -0.00295 -0.00004 -0.00031 -0.00035 1.91259 A8 1.96651 0.00030 -0.00018 -0.00002 -0.00020 1.96631 A9 1.57631 0.00024 0.00043 0.00006 0.00049 1.57680 A10 2.11399 0.00042 -0.00001 0.00010 0.00009 2.11407 A11 1.75761 0.00019 -0.00029 -0.00005 -0.00034 1.75726 A12 2.12998 0.00025 0.00005 0.00003 0.00007 2.13005 A13 1.31624 0.00130 0.00021 0.00012 0.00033 1.31657 A14 2.00883 -0.00029 -0.00006 -0.00013 -0.00019 2.00864 A15 1.84672 -0.00280 0.00020 -0.00004 0.00016 1.84688 A16 2.14814 0.00031 -0.00014 0.00005 -0.00009 2.14804 A17 1.68462 0.00043 0.00001 0.00016 0.00016 1.68479 A18 2.11748 0.00030 0.00000 -0.00006 -0.00006 2.11742 A19 1.29877 0.00074 -0.00023 0.00022 0.00000 1.29877 A20 1.98004 -0.00025 0.00012 -0.00002 0.00010 1.98014 A21 1.97413 -0.00240 0.00025 -0.00024 0.00001 1.97415 A22 2.13029 0.00037 0.00024 0.00005 0.00029 2.13058 A23 2.14516 -0.00013 0.00000 -0.00008 -0.00008 2.14508 A24 1.65674 0.00158 -0.00046 -0.00023 -0.00070 1.65604 A25 1.96061 0.00025 -0.00037 -0.00004 -0.00041 1.96020 A26 1.42558 0.00103 -0.00017 0.00005 -0.00012 1.42545 A27 1.90762 -0.00409 0.00110 0.00044 0.00154 1.90916 A28 2.11706 0.00018 -0.00017 0.00001 -0.00017 2.11689 A29 2.03841 -0.00013 -0.00026 0.00009 -0.00017 2.03824 A30 2.11692 -0.00006 0.00041 -0.00012 0.00029 2.11720 A31 1.98851 0.00000 0.00016 -0.00006 0.00010 1.98861 A32 1.99830 -0.00001 0.00008 -0.00006 0.00003 1.99832 A33 1.92810 0.00001 0.00011 -0.00001 0.00010 1.92820 A34 1.21465 0.00280 -0.00006 0.00031 0.00025 1.21490 A35 1.21508 0.00380 -0.00096 -0.00031 -0.00127 1.21381 A36 1.17689 0.00253 -0.00015 0.00021 0.00006 1.17695 A37 1.25375 0.00316 -0.00029 0.00003 -0.00027 1.25348 D1 -0.49833 0.00123 0.00006 0.00012 0.00018 -0.49815 D2 1.42687 -0.00096 -0.00015 -0.00008 -0.00023 1.42664 D3 2.95031 0.00044 0.00021 0.00013 0.00034 2.95065 D4 2.82856 0.00111 0.00043 -0.00010 0.00033 2.82889 D5 -1.52943 -0.00108 0.00022 -0.00030 -0.00008 -1.52951 D6 -0.00599 0.00032 0.00059 -0.00010 0.00049 -0.00550 D7 0.06085 0.00010 0.00059 0.00018 0.00077 0.06162 D8 -2.92525 0.00015 0.00076 0.00031 0.00107 -2.92417 D9 3.02375 0.00019 0.00027 0.00039 0.00066 3.02441 D10 0.03766 0.00025 0.00044 0.00052 0.00096 0.03862 D11 1.65984 0.00022 -0.00026 -0.00006 -0.00032 1.65953 D12 -0.04645 -0.00006 0.00004 -0.00016 -0.00012 -0.04657 D13 -1.77301 0.00095 -0.00037 -0.00006 -0.00044 -1.77344 D14 -2.11226 0.00012 -0.00005 0.00022 0.00017 -2.11209 D15 0.10169 0.00021 -0.00007 0.00032 0.00026 0.10194 D16 2.09621 0.00013 -0.00010 0.00028 0.00017 2.09638 D17 0.07805 -0.00018 -0.00019 0.00009 -0.00010 0.07795 D18 -1.24184 -0.00133 0.00007 -0.00028 -0.00021 -1.24205 D19 2.90956 0.00124 -0.00026 -0.00006 -0.00032 2.90924 D20 1.46253 0.00148 -0.00011 0.00020 0.00009 1.46262 D21 0.14264 0.00033 0.00015 -0.00016 -0.00001 0.14262 D22 -1.98914 0.00290 -0.00018 0.00006 -0.00013 -1.98927 D23 -2.78828 -0.00186 -0.00005 0.00012 0.00007 -2.78821 D24 2.17502 -0.00300 0.00021 -0.00025 -0.00004 2.17498 D25 0.04324 -0.00043 -0.00012 -0.00003 -0.00015 0.04308 D26 -2.44581 -0.00025 0.00097 -0.00016 0.00082 -2.44500 D27 -0.20283 -0.00024 0.00136 -0.00029 0.00108 -0.20175 D28 2.19945 -0.00114 0.00119 -0.00014 0.00105 2.20050 D29 -1.84075 -0.00114 0.00158 -0.00027 0.00131 -1.83944 D30 0.43853 0.00139 0.00086 -0.00017 0.00070 0.43922 D31 2.68151 0.00139 0.00125 -0.00029 0.00096 2.68247 D32 1.87381 -0.00080 0.00012 0.00037 0.00049 1.87430 D33 -2.32149 -0.00031 0.00018 0.00049 0.00067 -2.32082 D34 -0.35891 0.00011 0.00012 0.00039 0.00051 -0.35840 D35 -1.81980 0.00169 0.00007 -0.00010 -0.00003 -1.81983 D36 1.58165 0.00001 0.00019 -0.00010 0.00009 1.58174 D37 0.16788 -0.00019 -0.00012 -0.00019 -0.00031 0.16757 D38 -2.13189 0.00075 -0.00019 0.00043 0.00024 -2.13165 D39 2.01191 0.00057 -0.00004 0.00043 0.00038 2.01230 D40 0.10469 0.00023 -0.00006 0.00034 0.00028 0.10497 D41 1.93828 -0.00130 0.00025 -0.00020 0.00005 1.93833 D42 -1.48574 0.00008 0.00015 -0.00032 -0.00018 -1.48592 D43 -0.04868 -0.00007 0.00002 -0.00016 -0.00014 -0.04882 D44 -3.01263 0.00005 -0.00027 0.00001 -0.00026 -3.01289 D45 -0.03353 -0.00001 -0.00051 -0.00010 -0.00062 -0.03415 D46 0.47902 -0.00176 0.00028 0.00027 0.00055 0.47956 D47 -2.82507 -0.00182 0.00004 0.00015 0.00019 -2.82488 D48 -1.55953 0.00225 -0.00075 -0.00008 -0.00083 -1.56036 D49 1.41957 0.00219 -0.00100 -0.00019 -0.00119 1.41838 D50 -1.73730 0.00087 -0.00029 -0.00014 -0.00044 -1.73774 D51 1.72394 -0.00081 0.00010 0.00007 0.00018 1.72412 D52 0.17504 -0.00041 -0.00002 -0.00014 -0.00017 0.17488 D53 1.85498 -0.00052 0.00014 0.00027 0.00041 1.85539 D54 -2.30376 -0.00032 0.00044 0.00034 0.00078 -2.30298 D55 -0.36929 0.00037 -0.00003 0.00031 0.00028 -0.36902 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003022 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-2.764964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285711 -0.643921 -0.198826 2 6 0 1.069539 -0.603700 -0.276868 3 6 0 0.917390 1.594504 1.707596 4 6 0 1.475054 0.346397 1.665522 5 6 0 -0.401140 1.782841 -0.017336 6 6 0 -1.024856 0.576842 -0.030062 7 1 0 -0.823216 -1.585857 -0.089471 8 1 0 2.523792 0.175710 1.472745 9 1 0 -0.925345 2.698588 0.224595 10 1 0 -2.078126 0.480821 0.235466 11 7 0 1.693036 2.766482 1.399437 12 1 0 1.498589 3.556504 1.999418 13 1 0 2.690194 2.605497 1.338106 14 1 0 1.673279 0.222867 -0.650917 15 1 0 0.536686 1.968588 -0.536219 16 1 0 0.971681 -0.508756 2.094524 17 1 0 -0.038793 1.788227 2.209548 18 17 0 1.959712 -2.100727 -0.190689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358091 0.000000 3 C 3.176860 2.965357 0.000000 4 C 2.748966 2.200002 1.367673 0.000000 5 C 2.436275 2.815285 2.179308 2.900946 0.000000 6 C 1.437038 2.416833 2.797751 3.029466 1.357799 7 H 1.090006 2.140624 4.046462 3.477880 3.395803 8 H 3.370349 2.404887 2.156074 1.079884 3.654920 9 H 3.429400 3.890518 2.610358 3.656636 1.082550 10 H 2.160187 3.368452 3.518604 3.832521 2.138094 11 N 4.254495 3.815346 1.438792 2.444408 2.712999 12 H 5.065528 4.761603 2.066978 3.227511 3.289703 13 H 4.666571 3.941269 2.073997 2.585981 3.474238 14 H 2.189372 1.089783 2.831138 2.328185 2.671734 15 H 2.759597 2.639670 2.306421 2.891315 1.087777 16 H 2.618922 2.375308 2.139243 1.081070 3.405291 17 H 3.431702 3.623808 1.097166 2.160225 2.256178 18 Cl 2.676616 1.743825 4.283065 3.109474 4.548162 6 7 8 9 10 6 C 0.000000 7 H 2.172891 0.000000 8 H 3.874564 4.092200 0.000000 9 H 2.139290 4.297155 4.451892 0.000000 10 H 1.090460 2.439579 4.775103 2.499503 0.000000 11 N 3.771595 5.243207 2.721695 2.870676 4.560783 12 H 4.400563 6.016487 3.571862 3.124335 5.036293 13 H 4.448474 5.652386 2.439197 3.784269 5.335441 14 H 2.791182 3.133559 2.288130 3.694397 3.863322 15 H 2.152107 3.831840 3.346481 1.802574 3.105831 16 H 3.111037 3.025166 1.806696 4.169220 3.706303 17 H 2.730500 4.157554 3.116077 2.356856 3.124931 18 Cl 4.012833 2.831964 2.875303 5.615108 4.811459 11 12 13 14 15 11 N 0.000000 12 H 1.010902 0.000000 13 H 1.011929 1.661828 0.000000 14 H 3.267158 4.262386 3.266076 0.000000 15 H 2.391765 3.142641 2.925122 2.086275 0.000000 16 H 3.425008 4.100368 3.636485 2.926594 3.639678 17 H 2.147672 2.352552 2.979046 3.682908 2.811217 18 Cl 5.127313 6.083870 5.001936 2.385989 4.324780 16 17 18 16 H 0.000000 17 H 2.512055 0.000000 18 Cl 2.955126 4.987898 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740249 1.381574 0.178761 2 6 0 -1.001408 0.185587 -0.409303 3 6 0 1.680364 -0.642539 0.547591 4 6 0 0.393134 -1.055827 0.754376 5 6 0 1.596569 1.266336 -0.500529 6 6 0 0.596992 1.907341 0.157936 7 1 0 -1.474349 1.877538 0.813767 8 1 0 -0.037137 -1.913636 0.259220 9 1 0 2.628751 1.584760 -0.428969 10 1 0 0.802218 2.754342 0.813354 11 7 0 2.519565 -1.283839 -0.429445 12 1 0 3.477166 -1.407273 -0.129967 13 1 0 2.148889 -2.150920 -0.796557 14 1 0 -0.468858 -0.251992 -1.253425 15 1 0 1.420925 0.625255 -1.361589 16 1 0 -0.169596 -0.730545 1.618227 17 1 0 2.207650 -0.000110 1.263849 18 17 0 -2.548531 -0.567963 -0.127341 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6179725 1.0819791 0.8397069 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9686773118 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000020 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929174523695E-01 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 1.0034 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 -0.000032801 0.000039422 -0.000001531 2 6 -0.003332156 -0.007808011 -0.016021534 3 6 0.017076272 -0.002475146 0.022319645 4 6 0.003361413 0.007899698 0.015922617 5 6 -0.017060788 0.002460927 -0.022295514 6 6 0.000027548 -0.000066197 0.000003661 7 1 0.000009661 -0.000011826 -0.000007237 8 1 0.000003589 -0.000014450 0.000034344 9 1 0.000004526 0.000000541 -0.000021964 10 1 0.000000451 0.000017826 0.000003608 11 7 0.000030423 0.000056166 0.000030751 12 1 0.000003040 -0.000045567 -0.000026418 13 1 -0.000034950 -0.000003634 0.000000533 14 1 -0.000028836 -0.000014665 0.000042215 15 1 0.000000002 0.000003179 -0.000054291 16 1 -0.000004981 -0.000027308 0.000014234 17 1 -0.000018781 -0.000007090 0.000048288 18 17 -0.000003631 -0.000003864 0.000008592 ------------------------------------------------------------------- Cartesian Forces: Max 0.022319645 RMS 0.006449418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012915429 RMS 0.002156168 Search for a local minimum. Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -4.37D-07 DEPred=-2.76D-07 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.56D-03 DXMaxT set to 2.86D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.01042 0.01146 0.01323 0.01504 Eigenvalues --- 0.02161 0.02353 0.02472 0.02900 0.03063 Eigenvalues --- 0.03573 0.03619 0.04012 0.04354 0.04756 Eigenvalues --- 0.06622 0.08481 0.08560 0.08785 0.09326 Eigenvalues --- 0.09770 0.11726 0.11937 0.15015 0.15383 Eigenvalues --- 0.15786 0.16298 0.16672 0.17192 0.19508 Eigenvalues --- 0.30228 0.30833 0.32086 0.33602 0.33798 Eigenvalues --- 0.35051 0.36461 0.37031 0.37305 0.40191 Eigenvalues --- 0.43320 0.47094 0.47545 0.48970 0.54866 Eigenvalues --- 0.595551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.68013853D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91112 -1.27692 0.35329 0.05418 -0.04167 Iteration 1 RMS(Cart)= 0.00037034 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56642 0.00099 0.00003 -0.00004 -0.00002 2.56640 R2 2.71561 0.00115 0.00003 -0.00011 -0.00008 2.71553 R3 2.05981 0.00000 0.00000 -0.00001 0.00000 2.05981 R4 4.15740 0.00914 0.00000 0.00000 0.00000 4.15740 R5 2.05939 0.00064 0.00001 -0.00005 -0.00004 2.05935 R6 4.48868 0.00448 -0.00009 -0.00001 -0.00011 4.48857 R7 3.29535 0.00000 0.00008 -0.00007 0.00001 3.29536 R8 2.58453 -0.00119 -0.00001 -0.00002 -0.00003 2.58449 R9 4.11829 0.01292 0.00000 0.00000 0.00000 4.11829 R10 2.71892 0.00000 0.00006 -0.00001 0.00004 2.71896 R11 4.35850 0.00565 0.00157 0.00030 0.00186 4.36036 R12 2.07334 0.00061 0.00011 0.00001 0.00011 2.07345 R13 2.04068 0.00000 0.00005 -0.00005 0.00000 2.04068 R14 4.39963 0.00377 -0.00046 -0.00019 -0.00066 4.39898 R15 2.04293 0.00003 0.00007 0.00002 0.00009 2.04302 R16 2.56587 0.00026 0.00002 0.00001 0.00003 2.56590 R17 2.04572 -0.00001 0.00001 -0.00003 -0.00002 2.04571 R18 2.05560 0.00104 0.00005 0.00002 0.00007 2.05567 R19 4.26356 0.00725 0.00035 0.00031 0.00065 4.26421 R20 2.06067 0.00000 -0.00003 0.00001 -0.00003 2.06064 R21 1.91033 -0.00005 -0.00013 -0.00001 -0.00014 1.91019 R22 1.91227 -0.00003 -0.00007 -0.00001 -0.00009 1.91218 A1 2.08848 0.00101 -0.00002 -0.00008 -0.00010 2.08838 A2 2.12169 -0.00054 -0.00002 0.00000 -0.00002 2.12167 A3 2.05859 -0.00044 0.00004 0.00009 0.00012 2.05872 A4 2.20810 -0.00023 0.00013 -0.00009 0.00004 2.20813 A5 1.47334 0.00206 0.00018 -0.00005 0.00013 1.47347 A6 2.07275 0.00011 -0.00007 0.00006 0.00000 2.07275 A7 1.91259 -0.00294 -0.00023 -0.00008 -0.00031 1.91228 A8 1.96631 0.00031 -0.00008 0.00009 0.00001 1.96633 A9 1.57680 0.00022 0.00009 -0.00007 0.00002 1.57682 A10 2.11407 0.00042 0.00007 0.00000 0.00007 2.11414 A11 1.75726 0.00019 -0.00011 -0.00014 -0.00024 1.75702 A12 2.13005 0.00024 0.00011 -0.00015 -0.00004 2.13002 A13 1.31657 0.00128 0.00017 0.00002 0.00019 1.31676 A14 2.00864 -0.00027 -0.00023 0.00015 -0.00008 2.00856 A15 1.84688 -0.00279 0.00008 0.00018 0.00026 1.84714 A16 2.14804 0.00032 0.00001 0.00011 0.00012 2.14816 A17 1.68479 0.00043 0.00015 -0.00002 0.00013 1.68491 A18 2.11742 0.00031 -0.00004 -0.00010 -0.00013 2.11729 A19 1.29877 0.00074 0.00017 0.00011 0.00028 1.29904 A20 1.98014 -0.00026 -0.00006 -0.00002 -0.00008 1.98006 A21 1.97415 -0.00241 -0.00004 0.00000 -0.00004 1.97411 A22 2.13058 0.00035 0.00016 -0.00004 0.00012 2.13070 A23 2.14508 -0.00013 -0.00005 -0.00002 -0.00007 2.14500 A24 1.65604 0.00159 -0.00033 -0.00023 -0.00057 1.65548 A25 1.96020 0.00027 -0.00024 0.00004 -0.00020 1.96000 A26 1.42545 0.00103 -0.00003 0.00016 0.00012 1.42558 A27 1.90916 -0.00411 0.00083 0.00017 0.00101 1.91018 A28 2.11689 0.00018 -0.00006 0.00001 -0.00004 2.11685 A29 2.03824 -0.00011 0.00003 0.00006 0.00009 2.03833 A30 2.11720 -0.00008 0.00000 -0.00005 -0.00005 2.11715 A31 1.98861 -0.00001 -0.00005 0.00000 -0.00006 1.98856 A32 1.99832 -0.00001 -0.00008 0.00002 -0.00006 1.99827 A33 1.92820 0.00001 0.00007 0.00001 0.00008 1.92827 A34 1.21490 0.00280 0.00020 0.00009 0.00029 1.21519 A35 1.21381 0.00382 -0.00068 -0.00012 -0.00081 1.21300 A36 1.17695 0.00253 0.00004 0.00001 0.00004 1.17700 A37 1.25348 0.00316 -0.00016 -0.00013 -0.00029 1.25319 D1 -0.49815 0.00122 -0.00002 0.00012 0.00010 -0.49804 D2 1.42664 -0.00096 -0.00015 -0.00003 -0.00018 1.42646 D3 2.95065 0.00042 0.00006 -0.00014 -0.00009 2.95056 D4 2.82889 0.00110 -0.00001 0.00011 0.00010 2.82899 D5 -1.52951 -0.00108 -0.00014 -0.00004 -0.00018 -1.52969 D6 -0.00550 0.00030 0.00006 -0.00016 -0.00009 -0.00559 D7 0.06162 0.00009 0.00043 0.00014 0.00057 0.06219 D8 -2.92417 0.00014 0.00061 0.00000 0.00061 -2.92357 D9 3.02441 0.00019 0.00042 0.00014 0.00056 3.02498 D10 0.03862 0.00024 0.00060 0.00000 0.00060 0.03922 D11 1.65953 0.00023 -0.00006 -0.00007 -0.00013 1.65939 D12 -0.04657 -0.00005 -0.00017 0.00010 -0.00008 -0.04665 D13 -1.77344 0.00096 -0.00013 0.00018 0.00005 -1.77340 D14 -2.11209 0.00012 0.00020 -0.00009 0.00012 -2.11198 D15 0.10194 0.00021 0.00038 -0.00022 0.00016 0.10210 D16 2.09638 0.00013 0.00029 -0.00016 0.00013 2.09651 D17 0.07795 -0.00018 0.00008 0.00006 0.00014 0.07809 D18 -1.24205 -0.00133 -0.00022 -0.00005 -0.00027 -1.24232 D19 2.90924 0.00125 -0.00027 0.00002 -0.00025 2.90900 D20 1.46262 0.00147 0.00023 0.00001 0.00023 1.46285 D21 0.14262 0.00032 -0.00008 -0.00010 -0.00018 0.14245 D22 -1.98927 0.00290 -0.00012 -0.00003 -0.00016 -1.98943 D23 -2.78821 -0.00186 0.00031 0.00005 0.00036 -2.78786 D24 2.17498 -0.00301 0.00000 -0.00006 -0.00005 2.17492 D25 0.04308 -0.00043 -0.00004 0.00001 -0.00003 0.04305 D26 -2.44500 -0.00025 0.00071 -0.00021 0.00050 -2.44449 D27 -0.20175 -0.00025 0.00069 -0.00018 0.00051 -0.20124 D28 2.20050 -0.00114 0.00075 -0.00006 0.00070 2.20120 D29 -1.83944 -0.00114 0.00073 -0.00003 0.00070 -1.83874 D30 0.43922 0.00139 0.00055 -0.00024 0.00031 0.43953 D31 2.68247 0.00139 0.00052 -0.00021 0.00031 2.68278 D32 1.87430 -0.00081 0.00033 0.00013 0.00046 1.87476 D33 -2.32082 -0.00032 0.00043 0.00016 0.00059 -2.32023 D34 -0.35840 0.00011 0.00022 0.00029 0.00050 -0.35790 D35 -1.81983 0.00168 -0.00013 -0.00002 -0.00015 -1.81998 D36 1.58174 0.00000 0.00004 -0.00001 0.00003 1.58177 D37 0.16757 -0.00019 -0.00014 -0.00014 -0.00028 0.16729 D38 -2.13165 0.00075 0.00036 -0.00009 0.00027 -2.13138 D39 2.01230 0.00056 0.00040 -0.00020 0.00020 2.01250 D40 0.10497 0.00023 0.00040 -0.00022 0.00018 0.10515 D41 1.93833 -0.00131 -0.00004 0.00000 -0.00004 1.93829 D42 -1.48592 0.00008 -0.00035 -0.00001 -0.00036 -1.48628 D43 -0.04882 -0.00007 -0.00019 0.00010 -0.00009 -0.04890 D44 -3.01289 0.00006 -0.00014 -0.00020 -0.00034 -3.01323 D45 -0.03415 0.00000 -0.00032 -0.00004 -0.00036 -0.03451 D46 0.47956 -0.00177 0.00040 -0.00014 0.00027 0.47983 D47 -2.82488 -0.00183 0.00022 0.00003 0.00025 -2.82464 D48 -1.56036 0.00226 -0.00038 -0.00017 -0.00054 -1.56090 D49 1.41838 0.00220 -0.00056 0.00000 -0.00057 1.41782 D50 -1.73774 0.00088 -0.00027 0.00004 -0.00023 -1.73796 D51 1.72412 -0.00081 0.00016 0.00011 0.00027 1.72439 D52 0.17488 -0.00042 -0.00006 -0.00015 -0.00021 0.17467 D53 1.85539 -0.00052 0.00018 0.00022 0.00040 1.85579 D54 -2.30298 -0.00034 0.00038 0.00021 0.00059 -2.30239 D55 -0.36902 0.00037 0.00009 0.00030 0.00039 -0.36863 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001993 0.001800 NO RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-5.523379D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285823 -0.643937 -0.198809 2 6 0 1.069419 -0.603791 -0.276873 3 6 0 0.917312 1.594427 1.707588 4 6 0 1.475204 0.346445 1.665392 5 6 0 -0.400836 1.782815 -0.017630 6 6 0 -1.024739 0.576890 -0.029847 7 1 0 -0.823364 -1.585866 -0.089593 8 1 0 2.524000 0.175863 1.472840 9 1 0 -0.924741 2.698772 0.224114 10 1 0 -2.077868 0.481114 0.236270 11 7 0 1.692704 2.766671 1.399698 12 1 0 1.498301 3.556312 2.000068 13 1 0 2.689813 2.605811 1.338000 14 1 0 1.673230 0.222792 -0.650709 15 1 0 0.536654 1.968344 -0.537273 16 1 0 0.971913 -0.508777 2.094472 17 1 0 -0.038919 1.787907 2.209674 18 17 0 1.959504 -2.100884 -0.190810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358082 0.000000 3 C 3.176815 2.965365 0.000000 4 C 2.749057 2.200001 1.367656 0.000000 5 C 2.436222 2.815092 2.179308 2.900904 0.000000 6 C 1.436998 2.416718 2.797432 3.029299 1.357814 7 H 1.090004 2.140601 4.046490 3.478105 3.395838 8 H 3.370695 2.405236 2.156125 1.079883 3.654922 9 H 3.429400 3.890320 2.610256 3.656564 1.082541 10 H 2.160199 3.368346 3.517861 3.832081 2.138066 11 N 4.254649 3.815677 1.438814 2.444462 2.712877 12 H 5.065595 4.761813 2.066903 3.227350 3.289851 13 H 4.666588 3.941451 2.073946 2.585961 3.473782 14 H 2.189365 1.089761 2.830965 2.327838 2.671369 15 H 2.759536 2.639607 2.307405 2.891914 1.087814 16 H 2.619028 2.375250 2.139188 1.081118 3.405408 17 H 3.431562 3.623749 1.097225 2.160237 2.256522 18 Cl 2.676612 1.743830 4.283153 3.109574 4.548001 6 7 8 9 10 6 C 0.000000 7 H 2.172932 0.000000 8 H 3.874588 4.092643 0.000000 9 H 2.139364 4.297303 4.451764 0.000000 10 H 1.090446 2.439749 4.774879 2.499571 0.000000 11 N 3.771370 5.243393 2.721891 2.870126 4.560104 12 H 4.400369 6.016545 3.571760 3.124183 5.035555 13 H 4.448080 5.652485 2.439328 3.783435 5.334690 14 H 2.791037 3.133541 2.288115 3.693948 3.863185 15 H 2.152109 3.831772 3.347101 1.802474 3.105792 16 H 3.110952 3.025439 1.806690 4.169402 3.705936 17 H 2.730176 4.157443 3.116114 2.357288 3.123995 18 Cl 4.012741 2.831933 2.875754 5.614956 4.811391 11 12 13 14 15 11 N 0.000000 12 H 1.010826 0.000000 13 H 1.011884 1.661772 0.000000 14 H 3.267395 4.262579 3.266066 0.000000 15 H 2.392830 3.143964 2.925595 2.086055 0.000000 16 H 3.425027 4.100116 3.636493 2.926270 3.640283 17 H 2.147687 2.352496 2.979053 3.682775 2.812395 18 Cl 5.127767 6.084121 5.002358 2.385986 4.324714 16 17 18 16 H 0.000000 17 H 2.511934 0.000000 18 Cl 2.955107 4.987857 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740334 1.381529 0.178925 2 6 0 -1.001468 0.185588 -0.409226 3 6 0 1.680384 -0.642423 0.547569 4 6 0 0.393222 -1.056001 0.754089 5 6 0 1.596303 1.266303 -0.500800 6 6 0 0.596935 1.907117 0.158199 7 1 0 -1.474503 1.877468 0.813865 8 1 0 -0.036822 -1.913959 0.258997 9 1 0 2.628535 1.584605 -0.429565 10 1 0 0.802469 2.753693 0.814048 11 7 0 2.520018 -1.283469 -0.429293 12 1 0 3.477385 -1.407027 -0.129375 13 1 0 2.149430 -2.150360 -0.796816 14 1 0 -0.468816 -0.252030 -1.253235 15 1 0 1.420345 0.625915 -1.362357 16 1 0 -0.169590 -0.730942 1.618030 17 1 0 2.207441 -0.000006 1.264099 18 17 0 -2.548603 -0.567985 -0.127363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6183339 1.0818867 0.8396904 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9686249285 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000001 -0.000030 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1894501. 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) = 0.929173338146E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0034 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 -0.000036783 0.000018198 0.000004795 2 6 -0.003304412 -0.007815808 -0.016005019 3 6 0.017042135 -0.002423977 0.022300224 4 6 0.003357351 0.007855107 0.015950485 5 6 -0.017044202 0.002470559 -0.022314517 6 6 0.000014734 -0.000037885 -0.000001058 7 1 0.000004389 -0.000008648 -0.000004596 8 1 -0.000004318 -0.000010976 0.000017741 9 1 -0.000001362 -0.000002742 -0.000005236 10 1 -0.000006962 0.000011317 0.000001712 11 7 0.000000094 0.000003348 0.000003528 12 1 0.000000023 -0.000010102 -0.000005132 13 1 -0.000009470 -0.000000853 -0.000000027 14 1 -0.000021999 -0.000010915 0.000026404 15 1 0.000007261 -0.000005680 -0.000003539 16 1 0.000005071 -0.000018543 0.000000394 17 1 0.000002127 -0.000011611 0.000025946 18 17 -0.000003678 -0.000000789 0.000007895 ------------------------------------------------------------------- Cartesian Forces: Max 0.022314517 RMS 0.006445961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012906668 RMS 0.002154688 Search for a local minimum. Step number 20 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.19D-07 DEPred=-5.52D-08 R= 2.15D+00 Trust test= 2.15D+00 RLast= 3.71D-03 DXMaxT set to 2.86D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00892 0.01195 0.01285 0.01591 Eigenvalues --- 0.02205 0.02306 0.02373 0.02827 0.03040 Eigenvalues --- 0.03468 0.03573 0.03920 0.04390 0.04758 Eigenvalues --- 0.06637 0.08367 0.08508 0.08807 0.09471 Eigenvalues --- 0.09849 0.11765 0.11935 0.14580 0.15290 Eigenvalues --- 0.15689 0.15789 0.16467 0.16972 0.19165 Eigenvalues --- 0.30081 0.30783 0.30883 0.33605 0.33790 Eigenvalues --- 0.35129 0.36519 0.37201 0.37374 0.40197 Eigenvalues --- 0.41850 0.46977 0.47602 0.49311 0.54506 Eigenvalues --- 0.586321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.67493129D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51912 -0.55160 -0.10607 0.18779 -0.04924 Iteration 1 RMS(Cart)= 0.00023181 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56640 0.00102 0.00002 0.00005 0.00007 2.56647 R2 2.71553 0.00118 -0.00009 0.00005 -0.00004 2.71549 R3 2.05981 0.00000 0.00002 0.00000 0.00001 2.05982 R4 4.15740 0.00914 0.00000 0.00000 0.00000 4.15740 R5 2.05935 0.00064 -0.00006 0.00000 -0.00007 2.05928 R6 4.48857 0.00447 -0.00003 -0.00019 -0.00022 4.48835 R7 3.29536 0.00000 0.00001 -0.00003 -0.00001 3.29535 R8 2.58449 -0.00116 -0.00002 0.00002 0.00001 2.58450 R9 4.11829 0.01291 0.00000 0.00000 0.00000 4.11830 R10 2.71896 -0.00001 0.00006 -0.00007 -0.00001 2.71895 R11 4.36036 0.00562 0.00054 -0.00005 0.00049 4.36085 R12 2.07345 0.00059 0.00005 -0.00001 0.00004 2.07350 R13 2.04068 -0.00001 0.00000 -0.00002 -0.00003 2.04066 R14 4.39898 0.00378 -0.00027 -0.00024 -0.00051 4.39846 R15 2.04302 0.00002 0.00007 0.00001 0.00008 2.04310 R16 2.56590 0.00027 0.00001 0.00005 0.00006 2.56595 R17 2.04571 0.00000 -0.00002 0.00000 -0.00002 2.04569 R18 2.05567 0.00103 0.00001 0.00001 0.00002 2.05569 R19 4.26421 0.00724 0.00026 0.00007 0.00033 4.26454 R20 2.06064 0.00001 0.00000 0.00002 0.00002 2.06066 R21 1.91019 -0.00001 -0.00009 0.00002 -0.00006 1.91012 R22 1.91218 -0.00001 -0.00006 0.00001 -0.00005 1.91214 A1 2.08838 0.00101 -0.00003 0.00001 -0.00003 2.08835 A2 2.12167 -0.00054 -0.00006 0.00000 -0.00006 2.12160 A3 2.05872 -0.00044 0.00010 0.00001 0.00011 2.05883 A4 2.20813 -0.00024 0.00001 -0.00005 -0.00004 2.20809 A5 1.47347 0.00206 0.00009 0.00009 0.00018 1.47365 A6 2.07275 0.00011 -0.00002 0.00002 -0.00001 2.07274 A7 1.91228 -0.00294 -0.00011 -0.00011 -0.00022 1.91206 A8 1.96633 0.00030 0.00005 0.00004 0.00009 1.96641 A9 1.57682 0.00022 -0.00009 -0.00002 -0.00011 1.57671 A10 2.11414 0.00042 0.00004 0.00001 0.00005 2.11420 A11 1.75702 0.00020 -0.00006 -0.00005 -0.00011 1.75691 A12 2.13002 0.00024 -0.00003 -0.00004 -0.00008 2.12994 A13 1.31676 0.00128 0.00004 0.00000 0.00004 1.31680 A14 2.00856 -0.00027 -0.00003 0.00003 -0.00001 2.00855 A15 1.84714 -0.00279 0.00012 0.00008 0.00020 1.84734 A16 2.14816 0.00031 0.00009 0.00004 0.00013 2.14829 A17 1.68491 0.00043 0.00004 0.00006 0.00011 1.68502 A18 2.11729 0.00031 -0.00007 0.00001 -0.00007 2.11722 A19 1.29904 0.00073 0.00019 0.00010 0.00029 1.29934 A20 1.98006 -0.00025 -0.00007 -0.00006 -0.00014 1.97993 A21 1.97411 -0.00241 -0.00003 -0.00009 -0.00012 1.97399 A22 2.13070 0.00034 0.00001 0.00002 0.00003 2.13073 A23 2.14500 -0.00013 -0.00003 -0.00002 -0.00005 2.14495 A24 1.65548 0.00159 -0.00019 -0.00012 -0.00031 1.65517 A25 1.96000 0.00028 -0.00004 0.00002 -0.00002 1.95997 A26 1.42558 0.00103 0.00010 0.00009 0.00018 1.42576 A27 1.91018 -0.00412 0.00030 0.00000 0.00031 1.91048 A28 2.11685 0.00018 0.00001 0.00002 0.00002 2.11687 A29 2.03833 -0.00012 0.00011 -0.00001 0.00010 2.03843 A30 2.11715 -0.00007 -0.00011 -0.00001 -0.00012 2.11703 A31 1.98856 0.00000 -0.00005 0.00003 -0.00001 1.98854 A32 1.99827 0.00000 -0.00002 0.00000 -0.00002 1.99825 A33 1.92827 0.00000 0.00004 0.00001 0.00004 1.92832 A34 1.21519 0.00279 0.00012 0.00011 0.00023 1.21542 A35 1.21300 0.00383 -0.00023 0.00003 -0.00021 1.21279 A36 1.17700 0.00253 0.00001 0.00009 0.00010 1.17709 A37 1.25319 0.00316 -0.00012 -0.00002 -0.00015 1.25305 D1 -0.49804 0.00122 0.00002 0.00013 0.00015 -0.49790 D2 1.42646 -0.00096 -0.00005 0.00005 0.00000 1.42646 D3 2.95056 0.00042 -0.00010 0.00008 -0.00003 2.95053 D4 2.82899 0.00110 -0.00004 0.00004 0.00000 2.82899 D5 -1.52969 -0.00108 -0.00011 -0.00004 -0.00015 -1.52984 D6 -0.00559 0.00030 -0.00016 -0.00001 -0.00017 -0.00577 D7 0.06219 0.00008 0.00018 -0.00005 0.00013 0.06232 D8 -2.92357 0.00014 0.00016 -0.00002 0.00014 -2.92343 D9 3.02498 0.00018 0.00022 0.00003 0.00025 3.02522 D10 0.03922 0.00024 0.00020 0.00006 0.00026 0.03948 D11 1.65939 0.00023 -0.00001 -0.00004 -0.00005 1.65934 D12 -0.04665 -0.00006 -0.00004 -0.00005 -0.00009 -0.04674 D13 -1.77340 0.00096 0.00010 0.00000 0.00010 -1.77329 D14 -2.11198 0.00012 0.00005 0.00015 0.00020 -2.11178 D15 0.10210 0.00021 0.00008 0.00011 0.00019 0.10229 D16 2.09651 0.00013 0.00007 0.00013 0.00020 2.09671 D17 0.07809 -0.00018 0.00013 0.00004 0.00017 0.07826 D18 -1.24232 -0.00132 -0.00012 -0.00012 -0.00024 -1.24256 D19 2.90900 0.00126 -0.00009 -0.00005 -0.00014 2.90886 D20 1.46285 0.00146 0.00014 0.00002 0.00016 1.46301 D21 0.14245 0.00032 -0.00011 -0.00014 -0.00025 0.14220 D22 -1.98943 0.00290 -0.00007 -0.00007 -0.00015 -1.98958 D23 -2.78786 -0.00186 0.00023 0.00006 0.00029 -2.78757 D24 2.17492 -0.00300 -0.00002 -0.00011 -0.00012 2.17480 D25 0.04305 -0.00042 0.00002 -0.00004 -0.00002 0.04303 D26 -2.44449 -0.00025 0.00025 -0.00014 0.00011 -2.44438 D27 -0.20124 -0.00025 0.00024 -0.00010 0.00014 -0.20110 D28 2.20120 -0.00114 0.00031 -0.00008 0.00023 2.20142 D29 -1.83874 -0.00114 0.00030 -0.00004 0.00026 -1.83848 D30 0.43953 0.00139 0.00015 -0.00016 -0.00001 0.43952 D31 2.68278 0.00139 0.00014 -0.00012 0.00002 2.68280 D32 1.87476 -0.00081 0.00019 0.00018 0.00038 1.87513 D33 -2.32023 -0.00032 0.00025 0.00021 0.00046 -2.31977 D34 -0.35790 0.00011 0.00020 0.00022 0.00043 -0.35747 D35 -1.81998 0.00168 -0.00011 -0.00007 -0.00018 -1.82016 D36 1.58177 -0.00001 -0.00002 -0.00006 -0.00008 1.58169 D37 0.16729 -0.00018 -0.00011 -0.00010 -0.00021 0.16708 D38 -2.13138 0.00075 0.00016 0.00011 0.00027 -2.13111 D39 2.01250 0.00056 0.00008 0.00009 0.00017 2.01267 D40 0.10515 0.00023 0.00009 0.00011 0.00020 0.10535 D41 1.93829 -0.00130 -0.00005 -0.00004 -0.00010 1.93819 D42 -1.48628 0.00009 -0.00022 -0.00011 -0.00033 -1.48662 D43 -0.04890 -0.00007 -0.00004 -0.00005 -0.00010 -0.04900 D44 -3.01323 0.00007 -0.00014 0.00004 -0.00010 -3.01333 D45 -0.03451 0.00000 -0.00010 0.00001 -0.00009 -0.03460 D46 0.47983 -0.00177 0.00008 -0.00004 0.00005 0.47988 D47 -2.82464 -0.00183 0.00012 -0.00007 0.00006 -2.82458 D48 -1.56090 0.00227 -0.00014 0.00006 -0.00008 -1.56098 D49 1.41782 0.00221 -0.00010 0.00003 -0.00007 1.41775 D50 -1.73796 0.00088 -0.00006 0.00006 0.00000 -1.73797 D51 1.72439 -0.00082 0.00013 -0.00001 0.00012 1.72451 D52 0.17467 -0.00042 -0.00009 -0.00011 -0.00020 0.17447 D53 1.85579 -0.00051 0.00016 0.00016 0.00032 1.85611 D54 -2.30239 -0.00035 0.00020 0.00019 0.00039 -2.30200 D55 -0.36863 0.00037 0.00018 0.00024 0.00042 -0.36821 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-1.028671D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3581 -DE/DX = 0.001 ! ! R2 R(1,6) 1.437 -DE/DX = 0.0012 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,4) 2.2 -DE/DX = 0.0091 ! ! R5 R(2,14) 1.0898 -DE/DX = 0.0006 ! ! R6 R(2,16) 2.3753 -DE/DX = 0.0045 ! ! R7 R(2,18) 1.7438 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3677 -DE/DX = -0.0012 ! ! R9 R(3,5) 2.1793 -DE/DX = 0.0129 ! ! R10 R(3,11) 1.4388 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3074 -DE/DX = 0.0056 ! ! R12 R(3,17) 1.0972 -DE/DX = 0.0006 ! ! R13 R(4,8) 1.0799 -DE/DX = 0.0 ! ! R14 R(4,14) 2.3278 -DE/DX = 0.0038 ! ! R15 R(4,16) 1.0811 -DE/DX = 0.0 ! ! R16 R(5,6) 1.3578 -DE/DX = 0.0003 ! ! R17 R(5,9) 1.0825 -DE/DX = 0.0 ! ! R18 R(5,15) 1.0878 -DE/DX = 0.001 ! ! R19 R(5,17) 2.2565 -DE/DX = 0.0072 ! ! R20 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0108 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0119 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6551 -DE/DX = 0.001 ! ! A2 A(2,1,7) 121.5625 -DE/DX = -0.0005 ! ! A3 A(6,1,7) 117.9558 -DE/DX = -0.0004 ! ! A4 A(1,2,14) 126.5167 -DE/DX = -0.0002 ! ! A5 A(1,2,16) 84.4238 -DE/DX = 0.0021 ! ! A6 A(1,2,18) 118.7597 -DE/DX = 0.0001 ! ! A7 A(14,2,16) 109.5655 -DE/DX = -0.0029 ! ! A8 A(14,2,18) 112.6622 -DE/DX = 0.0003 ! ! A9 A(16,2,18) 90.3451 -DE/DX = 0.0002 ! ! A10 A(4,3,11) 121.1316 -DE/DX = 0.0004 ! ! A11 A(4,3,15) 100.6698 -DE/DX = 0.0002 ! ! A12 A(4,3,17) 122.0409 -DE/DX = 0.0002 ! ! A13 A(11,3,15) 75.4449 -DE/DX = 0.0013 ! ! A14 A(11,3,17) 115.082 -DE/DX = -0.0003 ! ! A15 A(15,3,17) 105.8336 -DE/DX = -0.0028 ! ! A16 A(3,4,8) 123.0806 -DE/DX = 0.0003 ! ! A17 A(3,4,14) 96.5384 -DE/DX = 0.0004 ! ! A18 A(3,4,16) 121.3116 -DE/DX = 0.0003 ! ! A19 A(8,4,14) 74.4297 -DE/DX = 0.0007 ! ! A20 A(8,4,16) 113.4493 -DE/DX = -0.0003 ! ! A21 A(14,4,16) 113.108 -DE/DX = -0.0024 ! ! A22 A(6,5,9) 122.0801 -DE/DX = 0.0003 ! ! A23 A(6,5,15) 122.8997 -DE/DX = -0.0001 ! ! A24 A(6,5,17) 94.852 -DE/DX = 0.0016 ! ! A25 A(9,5,15) 112.2995 -DE/DX = 0.0003 ! ! A26 A(9,5,17) 81.6796 -DE/DX = 0.001 ! ! A27 A(15,5,17) 109.445 -DE/DX = -0.0041 ! ! A28 A(1,6,5) 121.2864 -DE/DX = 0.0002 ! ! A29 A(1,6,10) 116.7877 -DE/DX = -0.0001 ! ! A30 A(5,6,10) 121.3039 -DE/DX = -0.0001 ! ! A31 A(3,11,12) 113.9358 -DE/DX = 0.0 ! ! A32 A(3,11,13) 114.4922 -DE/DX = 0.0 ! ! A33 A(12,11,13) 110.482 -DE/DX = 0.0 ! ! A34 A(2,14,4) 69.6253 -DE/DX = 0.0028 ! ! A35 A(3,15,5) 69.4998 -DE/DX = 0.0038 ! ! A36 A(2,16,4) 67.4369 -DE/DX = 0.0025 ! ! A37 A(3,17,5) 71.8026 -DE/DX = 0.0032 ! ! D1 D(6,1,2,14) -28.5357 -DE/DX = 0.0012 ! ! D2 D(6,1,2,16) 81.7303 -DE/DX = -0.001 ! ! D3 D(6,1,2,18) 169.0547 -DE/DX = 0.0004 ! ! D4 D(7,1,2,14) 162.089 -DE/DX = 0.0011 ! ! D5 D(7,1,2,16) -87.6449 -DE/DX = -0.0011 ! ! D6 D(7,1,2,18) -0.3205 -DE/DX = 0.0003 ! ! D7 D(2,1,6,5) 3.5633 -DE/DX = 0.0001 ! ! D8 D(2,1,6,10) -167.5081 -DE/DX = 0.0001 ! ! D9 D(7,1,6,5) 173.3184 -DE/DX = 0.0002 ! ! D10 D(7,1,6,10) 2.247 -DE/DX = 0.0002 ! ! D11 D(1,2,14,4) 95.0762 -DE/DX = 0.0002 ! ! D12 D(16,2,14,4) -2.6727 -DE/DX = -0.0001 ! ! D13 D(18,2,14,4) -101.6081 -DE/DX = 0.001 ! ! D14 D(1,2,16,4) -121.0075 -DE/DX = 0.0001 ! ! D15 D(14,2,16,4) 5.85 -DE/DX = 0.0002 ! ! D16 D(18,2,16,4) 120.1211 -DE/DX = 0.0001 ! ! D17 D(11,3,4,8) 4.4742 -DE/DX = -0.0002 ! ! D18 D(11,3,4,14) -71.1795 -DE/DX = -0.0013 ! ! D19 D(11,3,4,16) 166.6732 -DE/DX = 0.0013 ! ! D20 D(15,3,4,8) 83.8152 -DE/DX = 0.0015 ! ! D21 D(15,3,4,14) 8.1615 -DE/DX = 0.0003 ! ! D22 D(15,3,4,16) -113.9858 -DE/DX = 0.0029 ! ! D23 D(17,3,4,8) -159.7323 -DE/DX = -0.0019 ! ! D24 D(17,3,4,14) 124.614 -DE/DX = -0.003 ! ! D25 D(17,3,4,16) 2.4667 -DE/DX = -0.0004 ! ! D26 D(4,3,11,12) -140.0592 -DE/DX = -0.0002 ! ! D27 D(4,3,11,13) -11.5302 -DE/DX = -0.0002 ! ! D28 D(15,3,11,12) 126.1192 -DE/DX = -0.0011 ! ! D29 D(15,3,11,13) -105.3518 -DE/DX = -0.0011 ! ! D30 D(17,3,11,12) 25.1832 -DE/DX = 0.0014 ! ! D31 D(17,3,11,13) 153.7121 -DE/DX = 0.0014 ! ! D32 D(4,3,15,5) 107.4156 -DE/DX = -0.0008 ! ! D33 D(11,3,15,5) -132.9392 -DE/DX = -0.0003 ! ! D34 D(17,3,15,5) -20.506 -DE/DX = 0.0001 ! ! D35 D(4,3,17,5) -104.2771 -DE/DX = 0.0017 ! ! D36 D(11,3,17,5) 90.6286 -DE/DX = 0.0 ! ! D37 D(15,3,17,5) 9.5848 -DE/DX = -0.0002 ! ! D38 D(3,4,14,2) -122.1188 -DE/DX = 0.0007 ! ! D39 D(8,4,14,2) 115.3075 -DE/DX = 0.0006 ! ! D40 D(16,4,14,2) 6.0246 -DE/DX = 0.0002 ! ! D41 D(3,4,16,2) 111.0558 -DE/DX = -0.0013 ! ! D42 D(8,4,16,2) -85.1577 -DE/DX = 0.0001 ! ! D43 D(14,4,16,2) -2.8018 -DE/DX = -0.0001 ! ! D44 D(9,5,6,1) -172.6454 -DE/DX = 0.0001 ! ! D45 D(9,5,6,10) -1.9774 -DE/DX = 0.0 ! ! D46 D(15,5,6,1) 27.4922 -DE/DX = -0.0018 ! ! D47 D(15,5,6,10) -161.8397 -DE/DX = -0.0018 ! ! D48 D(17,5,6,1) -89.4333 -DE/DX = 0.0023 ! ! D49 D(17,5,6,10) 81.2348 -DE/DX = 0.0022 ! ! D50 D(6,5,15,3) -99.578 -DE/DX = 0.0009 ! ! D51 D(9,5,15,3) 98.8001 -DE/DX = -0.0008 ! ! D52 D(17,5,15,3) 10.0079 -DE/DX = -0.0004 ! ! D53 D(6,5,17,3) 106.3289 -DE/DX = -0.0005 ! ! D54 D(9,5,17,3) -131.9173 -DE/DX = -0.0003 ! ! D55 D(15,5,17,3) -21.1208 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285823 -0.643937 -0.198809 2 6 0 1.069419 -0.603791 -0.276873 3 6 0 0.917312 1.594427 1.707588 4 6 0 1.475204 0.346445 1.665392 5 6 0 -0.400836 1.782815 -0.017630 6 6 0 -1.024739 0.576890 -0.029847 7 1 0 -0.823364 -1.585866 -0.089593 8 1 0 2.524000 0.175863 1.472840 9 1 0 -0.924741 2.698772 0.224114 10 1 0 -2.077868 0.481114 0.236270 11 7 0 1.692704 2.766671 1.399698 12 1 0 1.498301 3.556312 2.000068 13 1 0 2.689813 2.605811 1.338000 14 1 0 1.673230 0.222792 -0.650709 15 1 0 0.536654 1.968344 -0.537273 16 1 0 0.971913 -0.508777 2.094472 17 1 0 -0.038919 1.787907 2.209674 18 17 0 1.959504 -2.100884 -0.190810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358082 0.000000 3 C 3.176815 2.965365 0.000000 4 C 2.749057 2.200001 1.367656 0.000000 5 C 2.436222 2.815092 2.179308 2.900904 0.000000 6 C 1.436998 2.416718 2.797432 3.029299 1.357814 7 H 1.090004 2.140601 4.046490 3.478105 3.395838 8 H 3.370695 2.405236 2.156125 1.079883 3.654922 9 H 3.429400 3.890320 2.610256 3.656564 1.082541 10 H 2.160199 3.368346 3.517861 3.832081 2.138066 11 N 4.254649 3.815677 1.438814 2.444462 2.712877 12 H 5.065595 4.761813 2.066903 3.227350 3.289851 13 H 4.666588 3.941451 2.073946 2.585961 3.473782 14 H 2.189365 1.089761 2.830965 2.327838 2.671369 15 H 2.759536 2.639607 2.307405 2.891914 1.087814 16 H 2.619028 2.375250 2.139188 1.081118 3.405408 17 H 3.431562 3.623749 1.097225 2.160237 2.256522 18 Cl 2.676612 1.743830 4.283153 3.109574 4.548001 6 7 8 9 10 6 C 0.000000 7 H 2.172932 0.000000 8 H 3.874588 4.092643 0.000000 9 H 2.139364 4.297303 4.451764 0.000000 10 H 1.090446 2.439749 4.774879 2.499571 0.000000 11 N 3.771370 5.243393 2.721891 2.870126 4.560104 12 H 4.400369 6.016545 3.571760 3.124183 5.035555 13 H 4.448080 5.652485 2.439328 3.783435 5.334690 14 H 2.791037 3.133541 2.288115 3.693948 3.863185 15 H 2.152109 3.831772 3.347101 1.802474 3.105792 16 H 3.110952 3.025439 1.806690 4.169402 3.705936 17 H 2.730176 4.157443 3.116114 2.357288 3.123995 18 Cl 4.012741 2.831933 2.875754 5.614956 4.811391 11 12 13 14 15 11 N 0.000000 12 H 1.010826 0.000000 13 H 1.011884 1.661772 0.000000 14 H 3.267395 4.262579 3.266066 0.000000 15 H 2.392830 3.143964 2.925595 2.086055 0.000000 16 H 3.425027 4.100116 3.636493 2.926270 3.640283 17 H 2.147687 2.352496 2.979053 3.682775 2.812395 18 Cl 5.127767 6.084121 5.002358 2.385986 4.324714 16 17 18 16 H 0.000000 17 H 2.511934 0.000000 18 Cl 2.955107 4.987857 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740334 1.381529 0.178925 2 6 0 -1.001468 0.185588 -0.409226 3 6 0 1.680384 -0.642423 0.547569 4 6 0 0.393222 -1.056001 0.754089 5 6 0 1.596303 1.266303 -0.500800 6 6 0 0.596935 1.907117 0.158199 7 1 0 -1.474503 1.877468 0.813865 8 1 0 -0.036822 -1.913959 0.258997 9 1 0 2.628535 1.584605 -0.429565 10 1 0 0.802469 2.753693 0.814048 11 7 0 2.520018 -1.283469 -0.429293 12 1 0 3.477385 -1.407027 -0.129375 13 1 0 2.149430 -2.150360 -0.796816 14 1 0 -0.468816 -0.252030 -1.253235 15 1 0 1.420345 0.625915 -1.362357 16 1 0 -0.169590 -0.730942 1.618030 17 1 0 2.207441 -0.000006 1.264099 18 17 0 -2.548603 -0.567985 -0.127363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6183339 1.0818867 0.8396904 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16711 -1.06402 -0.98421 -0.94004 -0.90871 Alpha occ. eigenvalues -- -0.80394 -0.76420 -0.67348 -0.65934 -0.61941 Alpha occ. eigenvalues -- -0.59630 -0.55895 -0.52492 -0.51830 -0.48840 Alpha occ. eigenvalues -- -0.47526 -0.46382 -0.45099 -0.42948 -0.39651 Alpha occ. eigenvalues -- -0.39195 -0.33237 -0.31323 Alpha virt. eigenvalues -- 0.00570 0.02402 0.04321 0.08186 0.11173 Alpha virt. eigenvalues -- 0.17200 0.18590 0.18832 0.19524 0.19625 Alpha virt. eigenvalues -- 0.20941 0.21069 0.21634 0.22861 0.23221 Alpha virt. eigenvalues -- 0.23315 0.24173 0.24377 0.24937 3.26802 Alpha virt. eigenvalues -- 3.26941 3.27027 3.28635 3.28654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.911646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.493229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.317905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112802 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834609 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860594 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.528674 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.770551 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 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 0.770043 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826865 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821597 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854884 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.141999 Mulliken charges: 1 1 C -0.232770 2 C -0.008100 3 C 0.088354 4 C -0.493229 5 C -0.317905 6 C -0.112802 7 H 0.165391 8 H 0.167545 9 H 0.145527 10 H 0.139406 11 N -0.528674 12 H 0.229449 13 H 0.229957 14 H 0.173135 15 H 0.173195 16 H 0.178403 17 H 0.145116 18 Cl -0.141999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.165035 3 C 0.233471 4 C -0.147282 5 C 0.000817 6 C 0.026605 11 N -0.069268 18 Cl -0.141999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8629 Y= -0.8452 Z= 0.7088 Tot= 3.0681 N-N= 2.279686249285D+02 E-N=-3.995007998189D+02 KE=-2.720075877867D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H10Cl1N1|TW2115|14-Nov- 2017|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-0.2858227126,-0.6439367484,-0.198 8089406|C,1.0694194612,-0.603791122,-0.2768734919|C,0.9173120056,1.594 4267453,1.707588205|C,1.4752036935,0.3464451378,1.6653918418|C,-0.4008 361295,1.7828145527,-0.0176297359|C,-1.0247385404,0.5768899884,-0.0298 472408|H,-0.8233641198,-1.585866007,-0.0895934805|H,2.5239996511,0.175 8627469,1.472839593|H,-0.9247409835,2.6987722714,0.2241136477|H,-2.077 8677443,0.4811140927,0.2362700939|N,1.6927035934,2.7666714504,1.399697 9077|H,1.498300876,3.5563123779,2.0000684733|H,2.6898125387,2.60581065 95,1.3380003618|H,1.6732300484,0.2227917369,-0.6507093459|H,0.53665414 88,1.9683439816,-0.5372733957|H,0.9719132707,-0.5087769905,2.094471990 7|H,-0.0389191155,1.7879068983,2.2096743001|Cl,1.959504208,-2.10088389 17,-0.1908101238||Version=EM64W-G09RevD.01|State=1-A|HF=0.0929173|RMSD =3.512e-009|RMSF=6.446e-003|Dipole=-0.0316709,0.9668218,0.7220018|PG=C 01 [X(C6H10Cl1N1)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 6 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:09:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2858227126,-0.6439367484,-0.1988089406 C,0,1.0694194612,-0.603791122,-0.2768734919 C,0,0.9173120056,1.5944267453,1.707588205 C,0,1.4752036935,0.3464451378,1.6653918418 C,0,-0.4008361295,1.7828145527,-0.0176297359 C,0,-1.0247385404,0.5768899884,-0.0298472408 H,0,-0.8233641198,-1.585866007,-0.0895934805 H,0,2.5239996511,0.1758627469,1.472839593 H,0,-0.9247409835,2.6987722714,0.2241136477 H,0,-2.0778677443,0.4811140927,0.2362700939 N,0,1.6927035934,2.7666714504,1.3996979077 H,0,1.498300876,3.5563123779,2.0000684733 H,0,2.6898125387,2.6058106595,1.3380003618 H,0,1.6732300484,0.2227917369,-0.6507093459 H,0,0.5366541488,1.9683439816,-0.5372733957 H,0,0.9719132707,-0.5087769905,2.0944719907 H,0,-0.0389191155,1.7879068983,2.2096743001 Cl,0,1.959504208,-2.1008838917,-0.1908101238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3581 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.437 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,4) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(2,14) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.3753 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.7438 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3677 calculate D2E/DX2 analytically ! ! R9 R(3,5) 2.1793 frozen, calculate D2E/DX2 analyt! ! R10 R(3,11) 1.4388 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3074 calculate D2E/DX2 analytically ! ! R12 R(3,17) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.3278 calculate D2E/DX2 analytically ! ! R15 R(4,16) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.3578 calculate D2E/DX2 analytically ! ! R17 R(5,9) 1.0825 calculate D2E/DX2 analytically ! ! R18 R(5,15) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(5,17) 2.2565 calculate D2E/DX2 analytically ! ! R20 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0108 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0119 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6551 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5625 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9558 calculate D2E/DX2 analytically ! ! A4 A(1,2,14) 126.5167 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 84.4238 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 118.7597 calculate D2E/DX2 analytically ! ! A7 A(14,2,16) 109.5655 calculate D2E/DX2 analytically ! ! A8 A(14,2,18) 112.6622 calculate D2E/DX2 analytically ! ! A9 A(16,2,18) 90.3451 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 121.1316 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 100.6698 calculate D2E/DX2 analytically ! ! A12 A(4,3,17) 122.0409 calculate D2E/DX2 analytically ! ! A13 A(11,3,15) 75.4449 calculate D2E/DX2 analytically ! ! A14 A(11,3,17) 115.082 calculate D2E/DX2 analytically ! ! A15 A(15,3,17) 105.8336 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 123.0806 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 96.5384 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 121.3116 calculate D2E/DX2 analytically ! ! A19 A(8,4,14) 74.4297 calculate D2E/DX2 analytically ! ! A20 A(8,4,16) 113.4493 calculate D2E/DX2 analytically ! ! A21 A(14,4,16) 113.108 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 122.0801 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 122.8997 calculate D2E/DX2 analytically ! ! A24 A(6,5,17) 94.852 calculate D2E/DX2 analytically ! ! A25 A(9,5,15) 112.2995 calculate D2E/DX2 analytically ! ! A26 A(9,5,17) 81.6796 calculate D2E/DX2 analytically ! ! A27 A(15,5,17) 109.445 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.2864 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 116.7877 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 121.3039 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 113.9358 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 114.4922 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 110.482 calculate D2E/DX2 analytically ! ! A34 A(2,14,4) 69.6253 calculate D2E/DX2 analytically ! ! A35 A(3,15,5) 69.4998 calculate D2E/DX2 analytically ! ! A36 A(2,16,4) 67.4369 calculate D2E/DX2 analytically ! ! A37 A(3,17,5) 71.8026 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,14) -28.5357 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) 81.7303 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 169.0547 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 162.089 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,16) -87.6449 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,18) -0.3205 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 3.5633 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -167.5081 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 173.3184 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) 2.247 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,4) 95.0762 calculate D2E/DX2 analytically ! ! D12 D(16,2,14,4) -2.6727 calculate D2E/DX2 analytically ! ! D13 D(18,2,14,4) -101.6081 calculate D2E/DX2 analytically ! ! D14 D(1,2,16,4) -121.0075 calculate D2E/DX2 analytically ! ! D15 D(14,2,16,4) 5.85 calculate D2E/DX2 analytically ! ! D16 D(18,2,16,4) 120.1211 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,8) 4.4742 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,14) -71.1795 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,16) 166.6732 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,8) 83.8152 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,14) 8.1615 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,16) -113.9858 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,8) -159.7323 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,14) 124.614 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,16) 2.4667 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -140.0592 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) -11.5302 calculate D2E/DX2 analytically ! ! D28 D(15,3,11,12) 126.1192 calculate D2E/DX2 analytically ! ! D29 D(15,3,11,13) -105.3518 calculate D2E/DX2 analytically ! ! D30 D(17,3,11,12) 25.1832 calculate D2E/DX2 analytically ! ! D31 D(17,3,11,13) 153.7121 calculate D2E/DX2 analytically ! ! D32 D(4,3,15,5) 107.4156 calculate D2E/DX2 analytically ! ! D33 D(11,3,15,5) -132.9392 calculate D2E/DX2 analytically ! ! D34 D(17,3,15,5) -20.506 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,5) -104.2771 calculate D2E/DX2 analytically ! ! D36 D(11,3,17,5) 90.6286 calculate D2E/DX2 analytically ! ! D37 D(15,3,17,5) 9.5848 calculate D2E/DX2 analytically ! ! D38 D(3,4,14,2) -122.1188 calculate D2E/DX2 analytically ! ! D39 D(8,4,14,2) 115.3075 calculate D2E/DX2 analytically ! ! D40 D(16,4,14,2) 6.0246 calculate D2E/DX2 analytically ! ! D41 D(3,4,16,2) 111.0558 calculate D2E/DX2 analytically ! ! D42 D(8,4,16,2) -85.1577 calculate D2E/DX2 analytically ! ! D43 D(14,4,16,2) -2.8018 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,1) -172.6454 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,10) -1.9774 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,1) 27.4922 calculate D2E/DX2 analytically ! ! D47 D(15,5,6,10) -161.8397 calculate D2E/DX2 analytically ! ! D48 D(17,5,6,1) -89.4333 calculate D2E/DX2 analytically ! ! D49 D(17,5,6,10) 81.2348 calculate D2E/DX2 analytically ! ! D50 D(6,5,15,3) -99.578 calculate D2E/DX2 analytically ! ! D51 D(9,5,15,3) 98.8001 calculate D2E/DX2 analytically ! ! D52 D(17,5,15,3) 10.0079 calculate D2E/DX2 analytically ! ! D53 D(6,5,17,3) 106.3289 calculate D2E/DX2 analytically ! ! D54 D(9,5,17,3) -131.9173 calculate D2E/DX2 analytically ! ! D55 D(15,5,17,3) -21.1208 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285823 -0.643937 -0.198809 2 6 0 1.069419 -0.603791 -0.276873 3 6 0 0.917312 1.594427 1.707588 4 6 0 1.475204 0.346445 1.665392 5 6 0 -0.400836 1.782815 -0.017630 6 6 0 -1.024739 0.576890 -0.029847 7 1 0 -0.823364 -1.585866 -0.089593 8 1 0 2.524000 0.175863 1.472840 9 1 0 -0.924741 2.698772 0.224114 10 1 0 -2.077868 0.481114 0.236270 11 7 0 1.692704 2.766671 1.399698 12 1 0 1.498301 3.556312 2.000068 13 1 0 2.689813 2.605811 1.338000 14 1 0 1.673230 0.222792 -0.650709 15 1 0 0.536654 1.968344 -0.537273 16 1 0 0.971913 -0.508777 2.094472 17 1 0 -0.038919 1.787907 2.209674 18 17 0 1.959504 -2.100884 -0.190810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358082 0.000000 3 C 3.176815 2.965365 0.000000 4 C 2.749057 2.200001 1.367656 0.000000 5 C 2.436222 2.815092 2.179308 2.900904 0.000000 6 C 1.436998 2.416718 2.797432 3.029299 1.357814 7 H 1.090004 2.140601 4.046490 3.478105 3.395838 8 H 3.370695 2.405236 2.156125 1.079883 3.654922 9 H 3.429400 3.890320 2.610256 3.656564 1.082541 10 H 2.160199 3.368346 3.517861 3.832081 2.138066 11 N 4.254649 3.815677 1.438814 2.444462 2.712877 12 H 5.065595 4.761813 2.066903 3.227350 3.289851 13 H 4.666588 3.941451 2.073946 2.585961 3.473782 14 H 2.189365 1.089761 2.830965 2.327838 2.671369 15 H 2.759536 2.639607 2.307405 2.891914 1.087814 16 H 2.619028 2.375250 2.139188 1.081118 3.405408 17 H 3.431562 3.623749 1.097225 2.160237 2.256522 18 Cl 2.676612 1.743830 4.283153 3.109574 4.548001 6 7 8 9 10 6 C 0.000000 7 H 2.172932 0.000000 8 H 3.874588 4.092643 0.000000 9 H 2.139364 4.297303 4.451764 0.000000 10 H 1.090446 2.439749 4.774879 2.499571 0.000000 11 N 3.771370 5.243393 2.721891 2.870126 4.560104 12 H 4.400369 6.016545 3.571760 3.124183 5.035555 13 H 4.448080 5.652485 2.439328 3.783435 5.334690 14 H 2.791037 3.133541 2.288115 3.693948 3.863185 15 H 2.152109 3.831772 3.347101 1.802474 3.105792 16 H 3.110952 3.025439 1.806690 4.169402 3.705936 17 H 2.730176 4.157443 3.116114 2.357288 3.123995 18 Cl 4.012741 2.831933 2.875754 5.614956 4.811391 11 12 13 14 15 11 N 0.000000 12 H 1.010826 0.000000 13 H 1.011884 1.661772 0.000000 14 H 3.267395 4.262579 3.266066 0.000000 15 H 2.392830 3.143964 2.925595 2.086055 0.000000 16 H 3.425027 4.100116 3.636493 2.926270 3.640283 17 H 2.147687 2.352496 2.979053 3.682775 2.812395 18 Cl 5.127767 6.084121 5.002358 2.385986 4.324714 16 17 18 16 H 0.000000 17 H 2.511934 0.000000 18 Cl 2.955107 4.987857 0.000000 Stoichiometry C6H10ClN Framework group C1[X(C6H10ClN)] Deg. of freedom 48 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 -0.740334 1.381529 0.178925 2 6 0 -1.001468 0.185588 -0.409226 3 6 0 1.680384 -0.642423 0.547569 4 6 0 0.393222 -1.056001 0.754089 5 6 0 1.596303 1.266303 -0.500800 6 6 0 0.596935 1.907117 0.158199 7 1 0 -1.474503 1.877468 0.813865 8 1 0 -0.036822 -1.913959 0.258997 9 1 0 2.628535 1.584605 -0.429565 10 1 0 0.802469 2.753693 0.814048 11 7 0 2.520018 -1.283469 -0.429293 12 1 0 3.477385 -1.407027 -0.129375 13 1 0 2.149430 -2.150360 -0.796816 14 1 0 -0.468816 -0.252030 -1.253235 15 1 0 1.420345 0.625915 -1.362357 16 1 0 -0.169590 -0.730942 1.618030 17 1 0 2.207441 -0.000006 1.264099 18 17 0 -2.548603 -0.567985 -0.127363 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6183339 1.0818867 0.8396904 Standard basis: VSTO-6G (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 288 primitive gaussians, 48 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9686249285 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\correct line up.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=1894501. 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) = 0.929173338115E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0034 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 47 NOA= 23 NOB= 23 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=1876364. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 57. LinEq1: Iter= 0 NonCon= 57 RMS=2.88D-01 Max=3.86D+00 NDo= 57 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-02 Max=3.02D-01 NDo= 57 LinEq1: Iter= 2 NonCon= 57 RMS=6.56D-03 Max=6.06D-02 NDo= 57 LinEq1: Iter= 3 NonCon= 57 RMS=1.40D-03 Max=1.29D-02 NDo= 57 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-04 Max=3.37D-03 NDo= 57 LinEq1: Iter= 5 NonCon= 57 RMS=7.78D-05 Max=7.08D-04 NDo= 57 LinEq1: Iter= 6 NonCon= 57 RMS=1.93D-05 Max=2.51D-04 NDo= 57 LinEq1: Iter= 7 NonCon= 57 RMS=4.03D-06 Max=5.54D-05 NDo= 57 LinEq1: Iter= 8 NonCon= 28 RMS=6.87D-07 Max=4.88D-06 NDo= 57 LinEq1: Iter= 9 NonCon= 3 RMS=9.95D-08 Max=4.92D-07 NDo= 57 LinEq1: Iter= 10 NonCon= 3 RMS=1.52D-08 Max=9.71D-08 NDo= 57 LinEq1: Iter= 11 NonCon= 0 RMS=2.50D-09 Max=2.16D-08 NDo= 57 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 71.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16711 -1.06402 -0.98421 -0.94004 -0.90871 Alpha occ. eigenvalues -- -0.80394 -0.76420 -0.67348 -0.65934 -0.61941 Alpha occ. eigenvalues -- -0.59630 -0.55895 -0.52492 -0.51830 -0.48840 Alpha occ. eigenvalues -- -0.47526 -0.46382 -0.45099 -0.42948 -0.39651 Alpha occ. eigenvalues -- -0.39195 -0.33237 -0.31323 Alpha virt. eigenvalues -- 0.00570 0.02402 0.04321 0.08186 0.11173 Alpha virt. eigenvalues -- 0.17200 0.18590 0.18832 0.19524 0.19625 Alpha virt. eigenvalues -- 0.20941 0.21069 0.21634 0.22861 0.23221 Alpha virt. eigenvalues -- 0.23315 0.24173 0.24377 0.24937 3.26802 Alpha virt. eigenvalues -- 3.26941 3.27027 3.28635 3.28654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.911646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.493229 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.317905 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112802 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834609 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832455 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860594 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.528674 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.770551 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 N 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 0.770043 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826865 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826805 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821597 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854884 0.000000 18 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.141999 Mulliken charges: 1 1 C -0.232770 2 C -0.008100 3 C 0.088354 4 C -0.493229 5 C -0.317905 6 C -0.112802 7 H 0.165391 8 H 0.167545 9 H 0.145527 10 H 0.139406 11 N -0.528674 12 H 0.229449 13 H 0.229957 14 H 0.173135 15 H 0.173195 16 H 0.178403 17 H 0.145116 18 Cl -0.141999 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.165035 3 C 0.233471 4 C -0.147282 5 C 0.000817 6 C 0.026605 11 N -0.069268 18 Cl -0.141999 APT charges: 1 1 C -0.427257 2 C 0.578858 3 C 0.468196 4 C -0.664150 5 C -0.343261 6 C -0.079487 7 H 0.195555 8 H 0.201674 9 H 0.178827 10 H 0.153440 11 N -0.811728 12 H 0.262735 13 H 0.236200 14 H 0.092316 15 H 0.147097 16 H 0.182470 17 H 0.114264 18 Cl -0.485794 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.231702 2 C 0.671174 3 C 0.582460 4 C -0.280006 5 C -0.017337 6 C 0.073953 11 N -0.312793 18 Cl -0.485794 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8629 Y= -0.8452 Z= 0.7088 Tot= 3.0681 N-N= 2.279686249285D+02 E-N=-3.995007998227D+02 KE=-2.720075878059D+01 Exact polarizability: 103.841 7.142 72.971 -10.392 9.077 36.277 Approx polarizability: 79.797 7.074 57.318 -10.189 8.740 27.411 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 --- -437.8883 -86.4409 -58.5528 -23.7696 -0.0197 -0.0097 Low frequencies --- 0.0248 58.1770 128.4086 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 50.2692078 14.4451000 20.9754511 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 -- -437.8875 55.2967 124.4417 Red. masses -- 8.4252 3.5894 5.5251 Frc consts -- 0.9518 0.0065 0.0504 IR Inten -- 15.9536 0.3582 0.4908 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.01 0.00 -0.01 0.04 -0.02 -0.09 0.09 2 6 0.25 -0.24 0.18 -0.08 0.03 -0.01 -0.04 -0.10 0.10 3 6 -0.09 0.34 -0.20 0.01 0.00 0.01 0.22 0.11 -0.01 4 6 -0.24 0.27 -0.24 0.01 -0.12 -0.21 0.24 0.13 0.19 5 6 0.02 -0.34 0.17 -0.04 -0.10 -0.08 -0.08 -0.15 -0.03 6 6 -0.05 -0.05 0.02 0.02 -0.05 -0.03 -0.02 -0.12 0.06 7 1 -0.04 -0.01 -0.11 0.06 -0.02 0.11 -0.03 -0.05 0.04 8 1 0.04 0.00 -0.03 0.13 -0.08 -0.39 0.15 0.10 0.33 9 1 0.00 -0.26 0.16 -0.02 -0.12 -0.14 -0.07 -0.13 -0.14 10 1 0.05 0.04 -0.13 0.08 -0.05 -0.06 0.04 -0.14 0.06 11 7 -0.03 0.03 0.01 0.25 0.10 0.15 0.10 0.01 -0.07 12 1 -0.08 -0.04 0.14 0.19 0.14 0.35 0.08 -0.15 -0.08 13 1 -0.10 0.04 0.07 0.38 0.10 0.03 -0.04 0.05 -0.04 14 1 -0.07 0.10 -0.20 -0.13 0.05 -0.06 0.02 -0.17 0.17 15 1 -0.04 0.10 -0.16 -0.10 -0.11 -0.05 -0.17 -0.08 -0.06 16 1 0.01 -0.09 0.07 -0.12 -0.28 -0.23 0.33 0.24 0.21 17 1 -0.03 -0.13 0.18 -0.17 0.01 0.13 0.35 0.07 -0.06 18 17 0.04 -0.01 0.01 -0.08 0.06 0.05 -0.16 0.08 -0.12 4 5 6 A A A Frequencies -- 171.0244 210.6579 235.2353 Red. masses -- 3.4780 2.4829 1.4764 Frc consts -- 0.0599 0.0649 0.0481 IR Inten -- 0.4022 21.0250 34.7435 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.24 0.07 -0.11 -0.04 -0.03 0.03 0.02 2 6 0.03 0.08 0.12 0.07 -0.14 0.02 0.00 0.01 0.03 3 6 -0.08 0.03 0.03 -0.07 0.01 0.04 0.04 -0.01 -0.06 4 6 -0.06 -0.02 0.05 -0.03 -0.10 0.06 0.03 0.02 -0.05 5 6 -0.11 -0.04 -0.23 0.09 0.05 -0.03 -0.03 0.02 0.03 6 6 0.07 0.00 -0.01 0.04 -0.05 -0.01 -0.05 0.04 0.01 7 1 0.16 -0.06 0.40 0.04 -0.09 -0.08 -0.05 0.02 0.00 8 1 -0.04 -0.03 0.04 0.03 -0.13 0.05 0.03 0.00 -0.02 9 1 -0.08 -0.09 -0.49 0.07 0.09 0.02 -0.05 0.06 0.02 10 1 0.23 0.00 -0.06 -0.01 -0.06 0.02 -0.05 0.08 -0.03 11 7 -0.08 0.03 0.05 -0.08 0.15 -0.04 0.02 -0.14 0.02 12 1 -0.04 0.19 -0.03 0.08 0.68 -0.34 0.18 0.48 -0.28 13 1 0.01 -0.06 0.16 0.19 -0.08 0.24 0.29 -0.46 0.53 14 1 0.06 0.21 0.05 0.04 -0.22 0.04 0.01 0.04 0.02 15 1 -0.33 -0.12 -0.13 0.14 0.06 -0.04 -0.03 0.00 0.05 16 1 -0.06 -0.07 0.07 -0.04 -0.18 0.09 0.05 0.04 -0.05 17 1 -0.12 0.11 -0.02 -0.13 0.05 0.05 0.03 0.04 -0.09 18 17 0.07 -0.03 -0.09 -0.04 0.05 0.00 0.00 0.01 -0.01 7 8 9 A A A Frequencies -- 282.0275 291.8968 349.6581 Red. masses -- 3.1537 3.1279 3.9775 Frc consts -- 0.1478 0.1570 0.2865 IR Inten -- 3.0883 3.9104 1.8200 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.17 0.11 -0.04 0.05 0.00 0.08 0.08 0.09 2 6 0.04 -0.12 0.01 0.13 -0.10 0.21 -0.12 0.09 0.16 3 6 -0.02 0.04 -0.07 0.00 -0.09 -0.01 0.02 -0.01 0.03 4 6 -0.03 0.07 -0.07 0.02 -0.17 0.01 0.00 0.03 -0.02 5 6 0.08 0.25 -0.08 -0.08 0.03 0.04 0.22 -0.02 0.09 6 6 0.00 0.03 0.00 -0.10 0.16 -0.11 0.10 0.08 -0.18 7 1 0.12 -0.32 0.28 -0.13 0.12 -0.16 0.23 0.15 0.21 8 1 0.01 -0.01 0.03 0.07 -0.21 0.03 -0.03 0.11 -0.13 9 1 0.02 0.41 -0.08 -0.09 0.06 -0.01 0.19 0.06 0.20 10 1 -0.10 0.06 0.00 -0.16 0.37 -0.36 0.06 0.31 -0.44 11 7 0.03 -0.13 0.09 0.04 -0.02 -0.02 -0.02 0.04 -0.04 12 1 -0.08 -0.40 0.32 -0.03 -0.26 0.11 0.02 0.09 -0.12 13 1 -0.12 -0.01 -0.03 -0.05 0.13 -0.27 0.00 0.02 -0.01 14 1 -0.09 -0.03 -0.11 0.19 -0.14 0.26 -0.15 0.13 0.11 15 1 0.21 0.17 -0.04 -0.08 -0.10 0.13 0.37 -0.12 0.13 16 1 0.00 0.07 -0.05 0.04 -0.26 0.06 0.01 -0.04 0.01 17 1 -0.03 0.15 -0.16 -0.04 -0.04 -0.03 0.04 -0.10 0.10 18 17 -0.06 0.01 0.00 0.02 0.06 -0.03 -0.12 -0.12 -0.04 10 11 12 A A A Frequencies -- 390.9333 469.4536 490.6382 Red. masses -- 2.3404 2.2140 3.1254 Frc consts -- 0.2107 0.2875 0.4433 IR Inten -- 2.0456 1.2167 62.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.10 -0.01 0.02 -0.02 0.00 0.00 0.03 2 6 0.00 0.00 0.17 0.00 0.00 0.02 -0.08 0.08 -0.07 3 6 -0.04 0.02 -0.08 0.09 0.14 0.13 -0.11 0.21 -0.19 4 6 -0.02 -0.02 -0.01 0.12 -0.06 -0.11 0.08 -0.21 0.13 5 6 0.04 0.09 -0.09 0.00 0.01 -0.02 0.05 -0.05 0.08 6 6 0.08 -0.06 0.10 0.00 -0.01 0.01 -0.01 0.00 -0.03 7 1 -0.10 0.40 -0.41 -0.03 0.06 -0.09 0.06 -0.04 0.13 8 1 0.00 -0.09 0.09 0.39 -0.02 -0.44 0.18 -0.31 0.24 9 1 0.06 0.01 -0.03 -0.01 0.03 -0.05 0.04 -0.02 0.19 10 1 0.16 -0.30 0.40 0.01 -0.05 0.05 -0.01 0.04 -0.07 11 7 0.04 -0.02 0.03 -0.15 -0.04 0.04 0.00 -0.02 -0.02 12 1 0.00 -0.04 0.14 -0.11 -0.20 -0.19 -0.12 -0.17 0.38 13 1 0.06 -0.02 -0.01 -0.40 0.00 0.17 -0.02 -0.17 0.31 14 1 0.08 -0.14 0.28 0.02 -0.03 0.05 0.00 0.04 0.00 15 1 0.01 0.24 -0.19 -0.01 0.02 -0.03 0.14 0.06 -0.04 16 1 0.01 0.00 0.00 -0.15 -0.40 -0.18 -0.01 -0.15 0.04 17 1 -0.08 0.09 -0.12 0.11 0.09 0.12 -0.14 0.33 -0.26 18 17 -0.04 -0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 561.7138 707.3890 727.8114 Red. masses -- 3.2082 1.3030 1.2530 Frc consts -- 0.5964 0.3842 0.3911 IR Inten -- 2.7132 290.3006 32.0369 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 -0.10 0.00 0.02 0.01 -0.01 -0.03 0.02 2 6 0.05 -0.01 -0.09 0.02 0.02 -0.01 -0.05 0.00 -0.01 3 6 -0.01 0.02 -0.02 0.02 0.01 -0.04 -0.01 0.01 -0.02 4 6 0.01 -0.03 0.01 0.02 -0.03 -0.02 -0.01 0.01 -0.04 5 6 -0.09 -0.01 0.06 0.00 -0.02 0.01 0.04 -0.01 0.04 6 6 0.13 0.24 0.14 0.00 0.01 -0.02 0.02 -0.08 0.07 7 1 0.11 -0.07 -0.12 0.04 -0.05 0.11 -0.10 0.19 -0.26 8 1 0.03 -0.06 0.04 0.13 -0.27 0.32 0.04 -0.10 0.11 9 1 0.01 -0.31 -0.38 0.01 -0.07 0.10 -0.05 0.37 -0.47 10 1 0.08 0.30 0.03 0.03 -0.03 0.03 -0.08 0.23 -0.30 11 7 0.00 -0.01 -0.01 -0.03 -0.03 0.12 -0.01 0.01 0.00 12 1 -0.02 -0.03 0.05 0.13 0.25 -0.45 0.00 0.02 -0.04 13 1 -0.01 -0.03 0.05 -0.06 0.30 -0.53 -0.02 0.05 -0.07 14 1 -0.10 -0.13 -0.10 -0.03 0.04 -0.05 0.07 -0.10 0.12 15 1 -0.59 -0.09 0.19 0.00 0.09 -0.07 -0.03 -0.36 0.30 16 1 -0.02 -0.01 -0.02 -0.01 0.19 -0.13 -0.07 0.16 -0.13 17 1 -0.01 0.05 -0.04 -0.01 0.12 -0.10 -0.03 0.11 -0.08 18 17 -0.08 -0.06 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 16 17 18 A A A Frequencies -- 799.1923 817.4494 885.6560 Red. masses -- 1.2695 3.2991 1.5293 Frc consts -- 0.4777 1.2989 0.7068 IR Inten -- 94.8056 77.1083 39.7750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.08 0.14 0.05 0.03 -0.07 0.14 2 6 -0.02 -0.02 0.03 0.33 0.09 -0.10 0.05 0.06 -0.10 3 6 0.02 -0.04 0.07 0.02 -0.02 0.06 -0.01 0.01 -0.02 4 6 0.00 0.01 -0.08 0.00 -0.04 0.01 0.01 0.01 -0.01 5 6 -0.01 -0.01 0.00 0.01 -0.02 -0.03 -0.02 -0.01 -0.03 6 6 0.00 0.02 -0.02 -0.02 -0.07 0.02 0.00 0.02 -0.01 7 1 0.03 -0.02 0.04 -0.15 -0.05 0.08 -0.26 0.28 -0.48 8 1 0.17 -0.30 0.33 0.12 -0.26 0.28 -0.08 0.13 -0.12 9 1 0.04 -0.22 0.19 -0.10 0.39 -0.13 0.01 -0.18 0.32 10 1 0.02 -0.05 0.07 0.12 0.01 -0.11 0.05 0.13 -0.17 11 7 -0.01 0.04 -0.06 0.01 0.03 -0.06 -0.01 -0.01 0.02 12 1 -0.06 -0.14 0.13 -0.04 -0.13 0.11 0.00 0.04 -0.01 13 1 -0.03 -0.11 0.26 -0.01 -0.09 0.19 0.01 0.02 -0.05 14 1 0.05 -0.10 0.12 0.06 0.34 -0.35 0.34 -0.30 0.30 15 1 -0.02 0.04 -0.03 0.28 -0.14 0.02 0.10 0.15 -0.17 16 1 -0.25 0.49 -0.40 -0.08 0.05 -0.06 -0.01 0.03 -0.02 17 1 -0.08 0.17 -0.06 0.00 0.04 0.01 -0.01 -0.03 0.02 18 17 0.01 0.00 0.00 -0.10 -0.04 0.02 -0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 947.7271 962.9543 976.1940 Red. masses -- 1.1768 1.2812 1.3757 Frc consts -- 0.6228 0.7000 0.7724 IR Inten -- 20.5710 19.1068 4.2487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.02 0.01 0.00 0.08 -0.04 0.04 2 6 0.05 0.03 -0.02 0.01 0.01 -0.01 -0.04 0.00 -0.01 3 6 -0.03 0.00 -0.02 0.01 0.03 -0.02 0.00 0.01 0.01 4 6 -0.01 0.05 0.01 0.05 -0.07 -0.09 -0.02 -0.01 0.01 5 6 0.02 -0.02 0.04 0.02 0.00 0.02 -0.05 -0.05 0.02 6 6 0.00 0.02 -0.05 0.00 0.01 -0.03 -0.03 0.09 -0.08 7 1 0.08 -0.22 0.31 0.02 -0.08 0.11 -0.04 0.20 -0.29 8 1 0.08 0.11 -0.22 -0.47 0.08 0.17 0.09 -0.11 0.10 9 1 0.01 0.05 -0.15 0.01 0.05 -0.16 -0.19 0.49 -0.11 10 1 0.06 -0.24 0.28 0.01 -0.12 0.14 0.17 -0.36 0.45 11 7 0.00 -0.01 -0.01 -0.04 0.03 0.04 0.02 -0.01 -0.01 12 1 0.00 0.05 0.03 -0.04 -0.06 0.01 0.02 0.00 -0.03 13 1 0.07 0.02 -0.11 -0.16 0.00 0.19 0.01 -0.01 -0.01 14 1 0.34 -0.38 0.38 0.15 -0.14 0.16 -0.13 0.05 -0.09 15 1 -0.01 -0.21 0.17 -0.06 -0.03 0.04 0.23 -0.08 0.01 16 1 -0.19 -0.08 -0.08 0.50 0.31 0.11 -0.08 -0.01 -0.03 17 1 0.01 0.16 -0.18 -0.14 -0.20 0.30 0.07 -0.19 0.14 18 17 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 988.3824 998.7710 1059.0956 Red. masses -- 1.3250 1.2124 1.2563 Frc consts -- 0.7626 0.7125 0.8302 IR Inten -- 7.9099 5.6466 113.1261 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.07 -0.05 0.00 0.03 0.00 -0.01 -0.01 2 6 -0.03 0.02 0.00 0.00 0.01 -0.02 0.04 -0.03 0.05 3 6 -0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.03 0.03 -0.05 4 6 -0.01 -0.01 0.01 -0.02 0.00 0.04 0.06 -0.06 0.06 5 6 -0.09 -0.03 -0.04 0.08 0.04 0.01 -0.01 0.00 0.00 6 6 0.01 -0.02 0.08 -0.01 0.00 -0.03 0.01 0.00 0.00 7 1 0.19 -0.18 0.28 -0.06 -0.01 0.02 -0.03 0.01 -0.05 8 1 0.05 -0.04 0.02 0.22 -0.17 0.11 -0.18 0.34 -0.42 9 1 -0.19 0.36 0.21 0.13 -0.17 -0.31 -0.01 0.00 0.04 10 1 0.08 0.23 -0.26 -0.12 0.00 0.00 0.01 -0.02 0.02 11 7 0.01 -0.01 0.00 0.02 -0.03 -0.01 -0.02 0.00 0.02 12 1 0.01 0.01 -0.01 0.02 0.02 0.00 -0.03 0.09 0.06 13 1 0.02 -0.01 -0.01 0.06 -0.03 -0.03 0.05 0.02 -0.08 14 1 0.06 -0.31 0.23 0.11 0.00 0.06 -0.06 0.21 -0.15 15 1 0.31 0.09 -0.17 -0.30 0.21 -0.07 0.04 -0.10 0.06 16 1 -0.11 0.07 -0.09 -0.24 0.00 -0.12 -0.29 0.53 -0.40 17 1 0.09 -0.33 0.24 0.17 -0.57 0.39 0.04 -0.11 0.03 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1114.9305 1139.3537 1178.0668 Red. masses -- 1.1681 1.3907 1.2010 Frc consts -- 0.8555 1.0636 0.9821 IR Inten -- 76.7820 18.3443 2.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.09 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 3 6 0.02 -0.04 0.03 0.01 -0.06 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.07 0.03 -0.04 0.00 0.00 0.00 5 6 0.03 -0.07 0.07 0.00 -0.01 0.02 -0.04 0.01 0.01 6 6 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.06 -0.02 7 1 0.03 0.00 0.02 0.01 0.02 -0.01 0.45 0.36 0.08 8 1 -0.12 0.12 -0.13 0.21 -0.09 0.03 0.00 -0.01 0.02 9 1 -0.05 0.27 -0.38 -0.02 0.06 -0.04 -0.07 0.05 0.11 10 1 -0.08 0.06 -0.07 0.01 0.00 -0.02 -0.47 -0.02 0.08 11 7 0.01 0.01 0.00 -0.13 0.03 0.04 0.00 0.00 0.00 12 1 0.01 -0.04 -0.03 -0.23 0.27 0.62 0.00 0.00 0.01 13 1 -0.02 0.00 0.04 0.35 -0.06 -0.17 0.00 0.00 0.00 14 1 0.03 -0.02 0.03 -0.05 -0.01 -0.02 0.47 0.38 0.08 15 1 -0.12 0.63 -0.43 -0.02 0.08 -0.05 -0.14 -0.03 0.05 16 1 -0.06 0.09 -0.06 0.21 0.00 0.05 0.00 -0.02 0.00 17 1 -0.04 0.24 -0.17 0.37 -0.15 -0.18 0.02 -0.01 -0.01 18 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 28 29 30 A A A Frequencies -- 1197.5532 1252.4346 1257.2829 Red. masses -- 1.2630 1.3387 1.1679 Frc consts -- 1.0672 1.2372 1.0877 IR Inten -- 12.4699 20.7862 1.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.02 0.01 0.01 0.00 -0.02 0.00 0.01 2 6 -0.07 -0.08 -0.01 -0.01 0.02 0.01 0.01 -0.04 -0.03 3 6 0.00 0.00 0.01 -0.02 0.09 0.09 -0.01 0.03 0.03 4 6 -0.01 0.01 -0.01 -0.06 -0.07 -0.04 -0.02 -0.03 -0.01 5 6 0.01 -0.02 -0.01 0.01 -0.01 -0.03 -0.01 0.05 0.04 6 6 0.05 0.07 0.03 0.01 0.01 0.01 -0.04 -0.03 -0.02 7 1 -0.15 -0.18 -0.02 -0.15 -0.17 -0.04 0.35 0.38 0.12 8 1 0.02 -0.03 0.02 -0.38 0.02 0.14 -0.16 0.02 0.03 9 1 0.00 0.04 -0.04 0.03 -0.08 -0.02 -0.02 0.03 0.08 10 1 0.42 0.04 -0.07 -0.28 0.02 0.09 0.66 -0.06 -0.18 11 7 0.00 0.00 0.00 0.03 -0.02 -0.02 0.02 0.00 0.00 12 1 0.00 0.01 0.01 0.04 0.00 -0.05 0.02 -0.02 -0.04 13 1 0.02 0.00 -0.02 0.09 -0.01 -0.06 0.00 0.00 0.01 14 1 0.63 0.55 0.07 0.02 0.00 0.03 -0.05 -0.11 -0.03 15 1 0.14 0.03 -0.06 0.14 -0.06 -0.02 -0.27 0.05 0.09 16 1 0.04 -0.02 0.03 -0.02 0.00 -0.01 -0.03 0.00 -0.01 17 1 0.02 0.00 -0.02 0.70 -0.04 -0.35 0.28 -0.03 -0.14 18 17 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1304.3425 1312.9581 1330.1051 Red. masses -- 1.3121 1.5931 1.1597 Frc consts -- 1.3152 1.6181 1.2089 IR Inten -- 6.9419 50.0818 6.7329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.02 -0.06 -0.01 0.01 0.02 0.01 0.00 2 6 0.01 -0.05 -0.03 0.00 -0.03 -0.02 0.00 0.01 -0.01 3 6 -0.02 0.05 0.06 0.01 -0.09 -0.11 -0.05 0.01 0.04 4 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.08 -0.04 0.01 5 6 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 6 6 0.02 0.05 0.04 0.03 0.04 0.02 -0.02 -0.01 0.00 7 1 0.32 0.39 0.13 0.17 0.23 0.07 -0.02 -0.03 -0.01 8 1 0.00 0.01 -0.01 0.12 -0.03 -0.07 0.53 -0.10 -0.40 9 1 0.10 -0.27 -0.33 0.05 -0.15 -0.18 0.00 -0.01 0.01 10 1 -0.09 0.06 0.05 -0.12 0.05 0.06 0.02 -0.01 -0.01 11 7 0.00 -0.05 -0.05 0.00 0.10 0.09 0.03 -0.01 -0.01 12 1 -0.02 0.09 0.09 0.05 -0.17 -0.21 0.04 -0.06 -0.11 13 1 0.20 -0.03 -0.23 -0.38 0.07 0.42 -0.01 0.00 0.01 14 1 -0.06 -0.09 -0.05 -0.03 -0.04 -0.03 0.02 -0.02 0.02 15 1 0.54 0.00 -0.11 0.35 -0.04 -0.05 -0.03 0.00 0.01 16 1 0.09 0.06 0.03 -0.06 -0.05 -0.02 0.49 0.46 0.20 17 1 -0.19 0.09 0.14 0.36 -0.19 -0.25 0.11 -0.01 -0.07 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1356.9676 1563.1763 1618.7640 Red. masses -- 1.9096 6.3162 1.1318 Frc consts -- 2.0717 9.0934 1.7473 IR Inten -- 12.8783 38.3215 30.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.04 0.13 0.25 0.11 0.01 0.02 0.01 2 6 0.00 0.07 0.04 -0.10 -0.19 -0.14 -0.01 -0.02 -0.01 3 6 0.01 -0.01 -0.02 0.36 0.00 -0.08 -0.02 0.00 -0.01 4 6 0.01 0.00 0.00 -0.21 -0.11 0.08 0.03 0.01 0.00 5 6 -0.07 0.08 0.07 0.17 -0.05 -0.14 0.01 -0.01 -0.01 6 6 -0.15 -0.09 -0.02 -0.24 0.07 0.11 -0.02 0.00 0.01 7 1 -0.11 -0.24 -0.11 0.00 0.09 0.12 0.00 0.01 0.01 8 1 -0.02 0.00 0.03 -0.13 0.01 -0.18 -0.01 0.02 0.01 9 1 0.13 -0.49 -0.46 0.13 -0.07 0.05 0.01 0.00 0.00 10 1 0.31 -0.08 -0.13 -0.09 0.04 0.14 -0.01 0.00 0.01 11 7 -0.01 0.01 0.01 -0.07 0.02 0.01 -0.05 0.05 0.04 12 1 0.00 0.00 0.00 -0.10 0.18 0.34 0.02 -0.59 -0.37 13 1 -0.02 0.00 0.03 0.02 0.01 -0.04 0.66 -0.23 -0.05 14 1 0.07 0.10 0.07 0.17 -0.17 0.02 0.01 -0.01 -0.01 15 1 0.47 0.01 0.00 0.02 -0.28 0.08 0.00 -0.02 0.00 16 1 -0.05 -0.03 -0.02 -0.14 0.11 -0.01 0.00 -0.02 -0.01 17 1 0.00 -0.02 0.00 -0.08 0.22 0.04 -0.02 -0.01 0.01 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1657.9567 1678.2242 2701.7359 Red. masses -- 7.1269 7.8496 1.0879 Frc consts -- 11.5424 13.0255 4.6785 IR Inten -- 131.6587 17.5573 22.6476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.27 -0.11 -0.05 -0.31 -0.17 0.00 0.00 0.00 2 6 0.06 0.23 0.11 0.08 0.27 0.14 0.00 0.00 0.01 3 6 0.41 0.09 -0.10 -0.05 -0.03 0.02 0.00 0.00 0.00 4 6 -0.33 -0.11 0.06 0.04 0.02 -0.01 0.00 0.00 0.00 5 6 -0.12 0.06 0.07 0.30 -0.17 -0.21 -0.04 -0.05 -0.05 6 6 0.20 -0.02 -0.06 -0.37 0.20 0.23 0.00 0.01 0.01 7 1 0.05 -0.05 -0.09 0.29 0.15 -0.02 -0.02 0.01 0.02 8 1 -0.04 -0.12 -0.12 0.03 0.00 0.02 0.00 0.00 0.00 9 1 -0.06 -0.03 0.02 0.19 0.08 0.05 0.47 0.12 0.00 10 1 0.11 -0.03 -0.08 0.32 0.10 0.05 -0.05 -0.18 -0.14 11 7 -0.08 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.08 -0.17 0.13 0.01 0.03 -0.02 -0.01 0.00 0.00 13 1 0.42 -0.14 -0.08 -0.06 0.02 0.01 0.00 0.00 0.01 14 1 -0.12 0.09 0.08 -0.12 0.10 0.12 0.06 -0.04 -0.08 15 1 0.06 0.06 0.04 -0.09 -0.20 -0.10 0.09 0.49 0.67 16 1 -0.08 0.09 0.10 0.02 0.01 -0.01 0.00 0.00 0.00 17 1 -0.05 0.16 0.17 0.01 -0.02 -0.04 -0.01 -0.01 -0.01 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2703.8504 2710.7204 2732.7665 Red. masses -- 1.0742 1.0721 1.0950 Frc consts -- 4.6269 4.6413 4.8179 IR Inten -- 46.4726 25.8798 78.8822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.06 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 -0.02 -0.02 -0.03 4 6 0.00 0.01 0.01 0.00 0.03 0.03 0.01 -0.05 -0.06 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 -0.07 -0.09 -0.03 0.02 0.02 0.04 -0.03 -0.04 8 1 -0.07 -0.13 -0.07 -0.14 -0.26 -0.14 0.27 0.47 0.25 9 1 0.06 0.02 0.00 -0.05 -0.01 0.00 -0.02 -0.01 0.00 10 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 11 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.04 0.01 -0.01 -0.04 0.01 -0.01 13 1 -0.01 -0.02 -0.01 -0.03 -0.06 -0.03 -0.03 -0.07 -0.03 14 1 -0.44 0.38 0.72 0.14 -0.12 -0.23 -0.02 0.02 0.03 15 1 0.01 0.05 0.07 0.00 0.00 0.00 0.00 0.01 0.02 16 1 0.06 -0.02 -0.08 0.17 -0.08 -0.24 -0.35 0.16 0.49 17 1 0.11 0.14 0.16 0.40 0.49 0.55 0.23 0.28 0.32 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 2750.1486 2760.6686 2770.5189 Red. masses -- 1.0726 1.0763 1.0556 Frc consts -- 4.7795 4.8330 4.7738 IR Inten -- 27.5383 211.2098 81.4998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.04 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.06 0.01 0.03 6 6 -0.01 -0.05 -0.03 0.00 0.04 0.03 0.00 0.00 0.00 7 1 0.39 -0.28 -0.34 0.52 -0.37 -0.45 -0.03 0.02 0.03 8 1 0.01 0.01 0.01 -0.03 -0.05 -0.03 -0.01 -0.02 -0.01 9 1 0.10 0.02 0.00 -0.01 0.00 0.00 0.82 0.24 0.05 10 1 0.14 0.60 0.46 -0.11 -0.46 -0.35 0.01 0.02 0.02 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.05 -0.05 -0.09 0.06 -0.05 -0.10 0.01 -0.01 -0.01 15 1 0.01 0.09 0.12 -0.01 -0.08 -0.11 -0.09 -0.30 -0.40 16 1 0.03 -0.02 -0.04 -0.01 0.01 0.01 -0.02 0.01 0.03 17 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.02 0.03 0.03 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2781.9297 2818.4018 2835.2512 Red. masses -- 1.0501 1.0898 1.0408 Frc consts -- 4.7883 5.1003 4.9293 IR Inten -- 93.2619 113.7159 114.4665 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 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 4 6 -0.05 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 0.28 0.55 0.32 0.02 0.04 0.02 -0.02 -0.05 -0.03 9 1 0.03 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 10 1 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 11 7 0.00 0.00 0.00 -0.06 -0.04 -0.03 -0.03 0.04 0.01 12 1 0.03 0.00 0.01 0.64 -0.10 0.17 0.71 -0.05 0.19 13 1 -0.03 -0.06 -0.03 0.24 0.63 0.29 -0.26 -0.55 -0.29 14 1 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 16 1 0.36 -0.21 -0.56 0.00 0.00 0.00 -0.02 0.01 0.03 17 1 0.02 0.02 0.02 0.05 0.07 0.08 -0.01 -0.01 -0.02 18 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 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 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 17 and mass 34.96885 Molecular mass: 131.05018 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 689.270841668.142492149.29358 X 0.99974 -0.02157 -0.00734 Y 0.02171 0.99956 0.02022 Z 0.00690 -0.02037 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12566 0.05192 0.04030 Rotational constants (GHZ): 2.61833 1.08189 0.83969 1 imaginary frequencies ignored. Zero-point vibrational energy 359069.3 (Joules/Mol) 85.81963 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.56 179.04 246.07 303.09 338.45 (Kelvin) 405.77 419.97 503.08 562.47 675.44 705.92 808.18 1017.77 1047.16 1149.86 1176.13 1274.26 1363.57 1385.47 1404.52 1422.06 1437.01 1523.80 1604.13 1639.27 1694.97 1723.01 1801.97 1808.95 1876.66 1889.05 1913.72 1952.37 2249.06 2329.04 2385.43 2414.59 3887.19 3890.23 3900.12 3931.84 3956.85 3971.98 3986.15 4002.57 4055.05 4079.29 Zero-point correction= 0.136762 (Hartree/Particle) Thermal correction to Energy= 0.145794 Thermal correction to Enthalpy= 0.146738 Thermal correction to Gibbs Free Energy= 0.102569 Sum of electronic and zero-point Energies= 0.229680 Sum of electronic and thermal Energies= 0.238712 Sum of electronic and thermal Enthalpies= 0.239656 Sum of electronic and thermal Free Energies= 0.195487 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.487 33.279 92.961 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.524 Rotational 0.889 2.981 29.293 Vibrational 89.710 27.318 23.145 Vibration 1 0.596 1.975 4.618 Vibration 2 0.610 1.929 3.030 Vibration 3 0.626 1.878 2.424 Vibration 4 0.643 1.825 2.038 Vibration 5 0.655 1.787 1.839 Vibration 6 0.681 1.707 1.521 Vibration 7 0.687 1.689 1.463 Vibration 8 0.727 1.576 1.168 Vibration 9 0.759 1.490 0.997 Vibration 10 0.827 1.318 0.739 Vibration 11 0.846 1.271 0.682 Vibration 12 0.917 1.114 0.520 Q Log10(Q) Ln(Q) Total Bot 0.662879D-47 -47.178566 -108.632663 Total V=0 0.534057D+16 15.727588 36.214109 Vib (Bot) 0.199764D-60 -60.699483 -139.765726 Vib (Bot) 1 0.373641D+01 0.572455 1.318127 Vib (Bot) 2 0.164048D+01 0.214970 0.494987 Vib (Bot) 3 0.117795D+01 0.071128 0.163777 Vib (Bot) 4 0.942589D+00 -0.025677 -0.059125 Vib (Bot) 5 0.835346D+00 -0.078133 -0.179909 Vib (Bot) 6 0.680982D+00 -0.166864 -0.384220 Vib (Bot) 7 0.654461D+00 -0.184116 -0.423943 Vib (Bot) 8 0.527774D+00 -0.277552 -0.639087 Vib (Bot) 9 0.458930D+00 -0.338253 -0.778857 Vib (Bot) 10 0.359464D+00 -0.444344 -1.023140 Vib (Bot) 11 0.337751D+00 -0.471403 -1.085446 Vib (Bot) 12 0.276231D+00 -0.558727 -1.286517 Vib (V=0) 0.160942D+03 2.206670 5.081046 Vib (V=0) 1 0.426972D+01 0.630399 1.451548 Vib (V=0) 2 0.221498D+01 0.345370 0.795244 Vib (V=0) 3 0.177968D+01 0.250341 0.576431 Vib (V=0) 4 0.156699D+01 0.195067 0.449159 Vib (V=0) 5 0.147355D+01 0.168365 0.387676 Vib (V=0) 6 0.134483D+01 0.128667 0.296267 Vib (V=0) 7 0.132360D+01 0.121757 0.280356 Vib (V=0) 8 0.122701D+01 0.088849 0.204581 Vib (V=0) 9 0.117869D+01 0.071399 0.164402 Vib (V=0) 10 0.111580D+01 0.047588 0.109575 Vib (V=0) 11 0.110339D+01 0.042728 0.098385 Vib (V=0) 12 0.107123D+01 0.029883 0.068808 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589674D+08 7.770612 17.892494 Rotational 0.562737D+06 5.750306 13.240568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036783 0.000018198 0.000004796 2 6 -0.003304411 -0.007815809 -0.016005019 3 6 0.017042136 -0.002423977 0.022300225 4 6 0.003357351 0.007855107 0.015950485 5 6 -0.017044202 0.002470559 -0.022314518 6 6 0.000014735 -0.000037886 -0.000001057 7 1 0.000004389 -0.000008648 -0.000004596 8 1 -0.000004318 -0.000010976 0.000017741 9 1 -0.000001363 -0.000002742 -0.000005236 10 1 -0.000006962 0.000011317 0.000001712 11 7 0.000000095 0.000003349 0.000003527 12 1 0.000000023 -0.000010102 -0.000005132 13 1 -0.000009470 -0.000000854 -0.000000027 14 1 -0.000021999 -0.000010915 0.000026404 15 1 0.000007261 -0.000005679 -0.000003539 16 1 0.000005070 -0.000018543 0.000000394 17 1 0.000002127 -0.000011611 0.000025946 18 17 -0.000003678 -0.000000789 0.000007895 ------------------------------------------------------------------- Cartesian Forces: Max 0.022314518 RMS 0.006445961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012906668 RMS 0.002154688 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00199 0.00351 0.00820 0.01058 0.01115 Eigenvalues --- 0.01223 0.01305 0.01493 0.01698 0.01741 Eigenvalues --- 0.01919 0.02176 0.02353 0.02607 0.03121 Eigenvalues --- 0.03433 0.03815 0.04405 0.04717 0.04982 Eigenvalues --- 0.06842 0.07210 0.08509 0.10621 0.10939 Eigenvalues --- 0.11250 0.11799 0.12826 0.13242 0.16671 Eigenvalues --- 0.20984 0.21429 0.23665 0.24887 0.26276 Eigenvalues --- 0.27090 0.27381 0.27653 0.28281 0.28720 Eigenvalues --- 0.29059 0.39439 0.46837 0.60344 0.62147 Eigenvalues --- 0.682911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 63.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063867 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56640 0.00102 0.00000 0.00006 0.00006 2.56646 R2 2.71553 0.00118 0.00000 -0.00007 -0.00007 2.71546 R3 2.05981 0.00000 0.00000 0.00001 0.00001 2.05982 R4 4.15740 0.00914 0.00000 0.00000 0.00000 4.15740 R5 2.05935 0.00064 0.00000 -0.00010 -0.00010 2.05925 R6 4.48857 0.00447 0.00000 -0.00089 -0.00089 4.48768 R7 3.29536 0.00000 0.00000 -0.00005 -0.00005 3.29531 R8 2.58449 -0.00116 0.00000 0.00001 0.00001 2.58450 R9 4.11829 0.01291 0.00000 0.00000 0.00000 4.11829 R10 2.71896 -0.00001 0.00000 -0.00002 -0.00002 2.71895 R11 4.36036 0.00562 0.00000 0.00019 0.00020 4.36056 R12 2.07345 0.00059 0.00000 0.00001 0.00001 2.07347 R13 2.04068 -0.00001 0.00000 -0.00004 -0.00004 2.04064 R14 4.39898 0.00378 0.00000 -0.00092 -0.00092 4.39806 R15 2.04302 0.00002 0.00000 0.00008 0.00008 2.04310 R16 2.56590 0.00027 0.00000 0.00005 0.00005 2.56594 R17 2.04571 0.00000 0.00000 -0.00002 -0.00002 2.04569 R18 2.05567 0.00103 0.00000 0.00002 0.00002 2.05569 R19 4.26421 0.00724 0.00000 0.00127 0.00127 4.26548 R20 2.06064 0.00001 0.00000 0.00003 0.00003 2.06067 R21 1.91019 -0.00001 0.00000 -0.00004 -0.00004 1.91015 R22 1.91218 -0.00001 0.00000 -0.00003 -0.00003 1.91215 A1 2.08838 0.00101 0.00000 -0.00005 -0.00005 2.08833 A2 2.12167 -0.00054 0.00000 -0.00006 -0.00006 2.12160 A3 2.05872 -0.00044 0.00000 0.00013 0.00013 2.05885 A4 2.20813 -0.00024 0.00000 -0.00010 -0.00010 2.20804 A5 1.47347 0.00206 0.00000 0.00056 0.00056 1.47403 A6 2.07275 0.00011 0.00000 0.00001 0.00001 2.07276 A7 1.91228 -0.00294 0.00000 -0.00039 -0.00039 1.91188 A8 1.96633 0.00030 0.00000 0.00016 0.00016 1.96649 A9 1.57682 0.00022 0.00000 -0.00051 -0.00051 1.57631 A10 2.11414 0.00042 0.00000 0.00007 0.00007 2.11422 A11 1.75702 0.00020 0.00000 -0.00052 -0.00052 1.75650 A12 2.13002 0.00024 0.00000 -0.00017 -0.00017 2.12984 A13 1.31676 0.00128 0.00000 0.00006 0.00006 1.31683 A14 2.00856 -0.00027 0.00000 0.00003 0.00003 2.00859 A15 1.84714 -0.00279 0.00000 0.00081 0.00081 1.84795 A16 2.14816 0.00031 0.00000 0.00015 0.00015 2.14831 A17 1.68491 0.00043 0.00000 0.00054 0.00054 1.68545 A18 2.11729 0.00031 0.00000 0.00001 0.00001 2.11730 A19 1.29904 0.00073 0.00000 0.00011 0.00011 1.29915 A20 1.98006 -0.00025 0.00000 -0.00023 -0.00023 1.97984 A21 1.97411 -0.00241 0.00000 -0.00048 -0.00048 1.97363 A22 2.13070 0.00034 0.00000 0.00000 0.00000 2.13070 A23 2.14500 -0.00013 0.00000 -0.00003 -0.00003 2.14497 A24 1.65548 0.00159 0.00000 -0.00060 -0.00060 1.65488 A25 1.96000 0.00028 0.00000 0.00004 0.00004 1.96003 A26 1.42558 0.00103 0.00000 0.00047 0.00047 1.42605 A27 1.91018 -0.00412 0.00000 0.00020 0.00020 1.91038 A28 2.11685 0.00018 0.00000 0.00004 0.00004 2.11689 A29 2.03833 -0.00012 0.00000 0.00012 0.00012 2.03845 A30 2.11715 -0.00007 0.00000 -0.00014 -0.00014 2.11701 A31 1.98856 0.00000 0.00000 -0.00002 -0.00002 1.98853 A32 1.99827 0.00000 0.00000 -0.00001 -0.00001 1.99825 A33 1.92827 0.00000 0.00000 0.00003 0.00003 1.92831 A34 1.21519 0.00279 0.00000 0.00040 0.00040 1.21560 A35 1.21300 0.00383 0.00000 -0.00009 -0.00009 1.21291 A36 1.17700 0.00253 0.00000 0.00039 0.00039 1.17738 A37 1.25319 0.00316 0.00000 -0.00055 -0.00055 1.25264 D1 -0.49804 0.00122 0.00000 0.00025 0.00025 -0.49780 D2 1.42646 -0.00096 0.00000 0.00016 0.00016 1.42662 D3 2.95056 0.00042 0.00000 -0.00012 -0.00012 2.95044 D4 2.82899 0.00110 0.00000 0.00008 0.00008 2.82907 D5 -1.52969 -0.00108 0.00000 -0.00001 -0.00001 -1.52970 D6 -0.00559 0.00030 0.00000 -0.00029 -0.00029 -0.00588 D7 0.06219 0.00008 0.00000 -0.00008 -0.00008 0.06211 D8 -2.92357 0.00014 0.00000 -0.00015 -0.00015 -2.92372 D9 3.02498 0.00018 0.00000 0.00006 0.00006 3.02504 D10 0.03922 0.00024 0.00000 -0.00001 -0.00001 0.03921 D11 1.65939 0.00023 0.00000 -0.00001 -0.00001 1.65938 D12 -0.04665 -0.00006 0.00000 -0.00040 -0.00040 -0.04704 D13 -1.77340 0.00096 0.00000 0.00032 0.00032 -1.77307 D14 -2.11198 0.00012 0.00000 0.00079 0.00079 -2.11118 D15 0.10210 0.00021 0.00000 0.00084 0.00084 0.10294 D16 2.09651 0.00013 0.00000 0.00075 0.00075 2.09726 D17 0.07809 -0.00018 0.00000 -0.00011 -0.00011 0.07798 D18 -1.24232 -0.00132 0.00000 -0.00058 -0.00058 -1.24290 D19 2.90900 0.00126 0.00000 -0.00040 -0.00040 2.90859 D20 1.46285 0.00146 0.00000 -0.00034 -0.00034 1.46252 D21 0.14245 0.00032 0.00000 -0.00080 -0.00080 0.14164 D22 -1.98943 0.00290 0.00000 -0.00063 -0.00063 -1.99005 D23 -2.78786 -0.00186 0.00000 0.00021 0.00021 -2.78765 D24 2.17492 -0.00300 0.00000 -0.00026 -0.00026 2.17466 D25 0.04305 -0.00042 0.00000 -0.00008 -0.00008 0.04297 D26 -2.44449 -0.00025 0.00000 0.00029 0.00029 -2.44421 D27 -0.20124 -0.00025 0.00000 0.00031 0.00031 -0.20093 D28 2.20120 -0.00114 0.00000 0.00089 0.00089 2.20208 D29 -1.83874 -0.00114 0.00000 0.00090 0.00090 -1.83783 D30 0.43953 0.00139 0.00000 -0.00004 -0.00004 0.43949 D31 2.68278 0.00139 0.00000 -0.00002 -0.00002 2.68276 D32 1.87476 -0.00081 0.00000 0.00095 0.00095 1.87570 D33 -2.32023 -0.00032 0.00000 0.00112 0.00112 -2.31910 D34 -0.35790 0.00011 0.00000 0.00103 0.00103 -0.35686 D35 -1.81998 0.00168 0.00000 -0.00036 -0.00036 -1.82034 D36 1.58177 -0.00001 0.00000 -0.00007 -0.00007 1.58170 D37 0.16729 -0.00018 0.00000 -0.00049 -0.00049 0.16679 D38 -2.13138 0.00075 0.00000 0.00074 0.00074 -2.13064 D39 2.01250 0.00056 0.00000 0.00072 0.00072 2.01322 D40 0.10515 0.00023 0.00000 0.00086 0.00086 0.10601 D41 1.93829 -0.00130 0.00000 -0.00006 -0.00006 1.93823 D42 -1.48628 0.00009 0.00000 -0.00027 -0.00027 -1.48655 D43 -0.04890 -0.00007 0.00000 -0.00041 -0.00041 -0.04931 D44 -3.01323 0.00007 0.00000 -0.00013 -0.00013 -3.01336 D45 -0.03451 0.00000 0.00000 -0.00003 -0.00003 -0.03455 D46 0.47983 -0.00177 0.00000 -0.00017 -0.00017 0.47966 D47 -2.82464 -0.00183 0.00000 -0.00007 -0.00007 -2.82470 D48 -1.56090 0.00227 0.00000 0.00005 0.00005 -1.56085 D49 1.41782 0.00221 0.00000 0.00015 0.00015 1.41797 D50 -1.73796 0.00088 0.00000 0.00009 0.00009 -1.73788 D51 1.72439 -0.00082 0.00000 0.00006 0.00006 1.72445 D52 0.17467 -0.00042 0.00000 -0.00057 -0.00057 0.17410 D53 1.85579 -0.00051 0.00000 0.00090 0.00090 1.85669 D54 -2.30239 -0.00035 0.00000 0.00098 0.00098 -2.30141 D55 -0.36863 0.00037 0.00000 0.00117 0.00117 -0.36746 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002329 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-7.398510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H10Cl1N1|TW2115|14-Nov- 2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq| |Title Card Required||0,1|C,-0.2858227126,-0.6439367484,-0.1988089406| C,1.0694194612,-0.603791122,-0.2768734919|C,0.9173120056,1.5944267453, 1.707588205|C,1.4752036935,0.3464451378,1.6653918418|C,-0.4008361295,1 .7828145527,-0.0176297359|C,-1.0247385404,0.5768899884,-0.0298472408|H ,-0.8233641198,-1.585866007,-0.0895934805|H,2.5239996511,0.1758627469, 1.472839593|H,-0.9247409835,2.6987722714,0.2241136477|H,-2.0778677443, 0.4811140927,0.2362700939|N,1.6927035934,2.7666714504,1.3996979077|H,1 .498300876,3.5563123779,2.0000684733|H,2.6898125387,2.6058106595,1.338 0003618|H,1.6732300484,0.2227917369,-0.6507093459|H,0.5366541488,1.968 3439816,-0.5372733957|H,0.9719132707,-0.5087769905,2.0944719907|H,-0.0 389191155,1.7879068983,2.2096743001|Cl,1.959504208,-2.1008838917,-0.19 08101238||Version=EM64W-G09RevD.01|State=1-A|HF=0.0929173|RMSD=6.014e- 010|RMSF=6.446e-003|ZeroPoint=0.1367623|Thermal=0.1457942|Dipole=-0.03 16709,0.9668218,0.7220018|DipoleDeriv=-0.5052829,0.050482,-0.1948338,- 0.0177036,-0.4667504,0.0525519,0.0409145,-0.1184341,-0.3097377,0.53808 87,-0.7087711,0.1153644,-0.5342448,1.001109,0.2094956,0.2184584,0.1179 459,0.197376,0.2395693,0.550031,0.0996066,0.4203815,1.0482673,0.034477 7,0.0858775,-0.1162085,0.1167508,-0.5354009,0.0820902,-0.0250206,-0.24 51317,-0.6891913,-0.0499035,-0.2877125,-0.1061029,-0.7678575,-0.326040 1,-0.0082888,0.1075819,0.0965891,-0.4273421,0.0287874,0.0386629,-0.013 1623,-0.2763994,-0.1438621,-0.0383892,-0.0407956,-0.1842332,0.0840947, -0.1478876,-0.0560771,0.082976,-0.1786943,0.1661179,0.0762383,0.018652 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:10:21 2017.