Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359180/Gau-16311.inp" -scrdir="/scratch/webmo-13362/359180/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16312. 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: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------- Triethylamine (C6H15N) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 C 3 B10 2 A9 1 D8 0 C 11 B11 3 A10 2 D9 0 H 12 B12 11 A11 3 D10 0 H 12 B13 11 A12 3 D11 0 H 12 B14 11 A13 3 D12 0 H 11 B15 12 A14 13 D13 0 H 11 B16 12 A15 13 D14 0 H 2 B17 1 A16 3 D15 0 H 2 B18 1 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.54 B2 1.52 B3 1.52 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.52 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 B19 1.09 B20 1.09 B21 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 A19 109.47122 A20 109.47122 D1 0. D2 -174.16071 D3 180. D4 -60. D5 60. D6 60. D7 -60. D8 120. D9 0. D10 -180. D11 -60. D12 60. D13 60. D14 -60. D15 120. D16 -120. D17 180. D18 -60. D19 60. 20 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,20) 1.09 estimate D2E/DX2 ! ! R3 R(1,21) 1.09 estimate D2E/DX2 ! ! R4 R(1,22) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.52 estimate D2E/DX2 ! ! R6 R(2,18) 1.09 estimate D2E/DX2 ! ! R7 R(2,19) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.52 estimate D2E/DX2 ! ! R9 R(3,11) 1.52 estimate D2E/DX2 ! ! R10 R(4,5) 1.54 estimate D2E/DX2 ! ! R11 R(4,9) 1.09 estimate D2E/DX2 ! ! R12 R(4,10) 1.09 estimate D2E/DX2 ! ! R13 R(5,6) 1.09 estimate D2E/DX2 ! ! R14 R(5,7) 1.09 estimate D2E/DX2 ! ! R15 R(5,8) 1.09 estimate D2E/DX2 ! ! R16 R(11,12) 1.54 estimate D2E/DX2 ! ! R17 R(11,16) 1.09 estimate D2E/DX2 ! ! R18 R(11,17) 1.09 estimate D2E/DX2 ! ! R19 R(12,13) 1.09 estimate D2E/DX2 ! ! R20 R(12,14) 1.09 estimate D2E/DX2 ! ! R21 R(12,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.4712 estimate D2E/DX2 ! ! A4 A(20,1,21) 109.4712 estimate D2E/DX2 ! ! A5 A(20,1,22) 109.4712 estimate D2E/DX2 ! ! A6 A(21,1,22) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,18) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,18) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,19) 109.4712 estimate D2E/DX2 ! ! A12 A(18,2,19) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A17 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A18 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A19 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A20 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A21 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A23 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A24 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A25 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A26 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A27 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A29 A(3,11,16) 109.4712 estimate D2E/DX2 ! ! A30 A(3,11,17) 109.4712 estimate D2E/DX2 ! ! A31 A(12,11,16) 109.4712 estimate D2E/DX2 ! ! A32 A(12,11,17) 109.4712 estimate D2E/DX2 ! ! A33 A(16,11,17) 109.4712 estimate D2E/DX2 ! ! A34 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A35 A(11,12,14) 109.4712 estimate D2E/DX2 ! ! A36 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A37 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A38 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A39 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! D1 D(20,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(20,1,2,18) -60.0 estimate D2E/DX2 ! ! D3 D(20,1,2,19) 60.0 estimate D2E/DX2 ! ! D4 D(21,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(21,1,2,18) 60.0 estimate D2E/DX2 ! ! D6 D(21,1,2,19) 180.0 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(22,1,2,18) 180.0 estimate D2E/DX2 ! ! D9 D(22,1,2,19) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 120.0 estimate D2E/DX2 ! ! D12 D(18,2,3,4) -120.0 estimate D2E/DX2 ! ! D13 D(18,2,3,11) 0.0 estimate D2E/DX2 ! ! D14 D(19,2,3,4) 120.0 estimate D2E/DX2 ! ! D15 D(19,2,3,11) -120.0 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -174.1607 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -54.1607 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 65.8393 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 65.8393 estimate D2E/DX2 ! ! D20 D(11,3,4,9) -174.1607 estimate D2E/DX2 ! ! D21 D(11,3,4,10) -54.1607 estimate D2E/DX2 ! ! D22 D(2,3,11,12) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,11,16) 120.0 estimate D2E/DX2 ! ! D24 D(2,3,11,17) -120.0 estimate D2E/DX2 ! ! D25 D(4,3,11,12) 120.0 estimate D2E/DX2 ! ! D26 D(4,3,11,16) -120.0 estimate D2E/DX2 ! ! D27 D(4,3,11,17) 0.0 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D30 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D31 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D32 D(9,4,5,7) -180.0 estimate D2E/DX2 ! ! D33 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D34 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D35 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D36 D(10,4,5,8) 180.0 estimate D2E/DX2 ! ! D37 D(3,11,12,13) -180.0 estimate D2E/DX2 ! ! D38 D(3,11,12,14) -60.0 estimate D2E/DX2 ! ! D39 D(3,11,12,15) 60.0 estimate D2E/DX2 ! ! D40 D(16,11,12,13) 60.0 estimate D2E/DX2 ! ! D41 D(16,11,12,14) 180.0 estimate D2E/DX2 ! ! D42 D(16,11,12,15) -60.0 estimate D2E/DX2 ! ! D43 D(17,11,12,13) -60.0 estimate D2E/DX2 ! ! D44 D(17,11,12,14) 60.0 estimate D2E/DX2 ! ! D45 D(17,11,12,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 115 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 7 0 1.433070 0.000000 2.046667 4 6 0 2.388450 0.000000 0.864444 5 6 0 3.834516 -0.147717 1.373042 6 1 0 4.519624 -0.147717 0.525265 7 1 0 4.074143 0.685370 2.033834 8 1 0 3.933295 -1.085356 1.920011 9 1 0 2.148822 -0.833087 0.203653 10 1 0 2.289670 0.937640 0.317476 11 6 0 1.671915 1.241075 2.891111 12 6 0 0.381314 2.079345 2.948148 13 1 0 0.552591 2.969326 3.553704 14 1 0 0.095852 2.376005 1.938889 15 1 0 -0.417979 1.486024 3.392222 16 1 0 1.957376 0.944414 3.900370 17 1 0 2.471207 1.834396 2.447037 18 1 0 -0.513831 0.889981 1.903333 19 1 0 -0.513831 -0.889981 1.903333 20 1 0 -1.027662 0.000000 -0.363333 21 1 0 0.513831 0.889981 -0.363333 22 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.498506 1.520000 0.000000 4 C 2.540070 2.482150 1.520000 0.000000 5 C 4.075608 3.840990 2.498506 1.540000 0.000000 6 H 4.552441 4.634491 3.444314 2.163046 1.090000 7 H 4.604873 4.160799 2.728583 2.163046 1.090000 8 H 4.509462 4.097953 2.728583 2.163046 1.090000 9 H 2.313643 2.664074 2.145468 1.090000 2.163046 10 H 2.494504 2.759769 2.145468 1.090000 2.163046 11 C 3.562876 2.482150 1.520000 2.482150 2.984982 12 C 3.627761 2.540070 2.498506 3.562876 4.400610 13 H 4.663803 3.630049 3.444314 4.406744 5.024169 14 H 3.068204 2.411162 2.728583 3.472151 4.546093 15 H 3.726948 2.411162 2.728583 4.058813 4.982961 16 H 4.464989 3.208518 2.145468 3.208518 3.332235 17 H 3.931903 3.208518 2.145468 2.424140 2.634548 18 H 2.163046 1.090000 2.145468 3.208518 4.501794 19 H 2.163046 1.090000 2.145468 3.208518 4.443004 20 H 1.090000 2.163046 3.444314 3.630049 5.165036 21 H 1.090000 2.163046 2.728583 2.411162 3.888286 22 H 1.090000 2.163046 2.728583 2.411162 3.820066 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 C 3.954165 2.610447 3.386615 3.428121 2.664074 12 C 5.287322 4.051682 4.867132 4.374768 3.444670 13 H 5.884280 4.464055 5.526171 5.313110 4.197423 14 H 5.285571 4.323663 5.167915 4.186168 3.083944 15 H 5.938726 4.760822 5.264312 4.704648 4.133540 16 H 4.375980 2.834037 3.456306 4.106322 3.598277 17 H 3.437730 2.015044 3.307629 3.500309 2.317791 18 H 5.320861 4.594388 4.866124 3.598277 3.221309 19 H 5.271214 4.852656 4.451447 3.159410 3.703345 20 H 5.619947 5.678429 5.568012 3.332500 3.513882 21 H 4.232352 4.296987 4.561618 2.442055 1.902466 22 H 4.169765 4.572085 4.116378 1.731447 2.637671 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 H 2.163046 1.090000 0.000000 14 H 2.163046 1.090000 1.779963 0.000000 15 H 2.163046 1.090000 1.779963 1.779963 0.000000 16 H 1.090000 2.163046 2.488748 3.059760 2.488748 17 H 1.090000 2.163046 2.488748 2.488748 3.059760 18 H 2.424140 1.818655 2.860883 1.606625 1.606625 19 H 3.208518 3.272586 4.330731 3.322596 2.805598 20 H 4.406744 4.156296 5.163068 3.493982 4.084627 21 H 3.472151 3.521087 4.434902 2.771859 3.915065 22 H 4.058813 4.449760 5.498994 4.017661 4.540690 16 17 18 19 20 16 H 0.000000 17 H 1.779963 0.000000 18 H 3.177733 3.177733 0.000000 19 H 3.668791 4.077781 1.779963 0.000000 20 H 5.289758 4.848224 2.488748 2.488748 0.000000 21 H 4.501772 3.552664 2.488748 3.059760 1.779963 22 H 4.860864 4.376269 3.059760 2.488748 1.779963 21 22 21 H 0.000000 22 H 1.779963 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 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 0.695758 2.058145 -0.337630 2 6 0 1.061648 0.855010 0.551297 3 7 0 -0.116899 -0.102572 0.618101 4 6 0 -1.263735 0.446549 -0.214745 5 6 0 -2.505199 -0.445879 -0.030512 6 1 0 -3.327601 -0.052101 -0.627751 7 1 0 -2.274413 -1.460755 -0.354338 8 1 0 -2.792280 -0.456433 1.020950 9 1 0 -1.494521 1.461426 0.109081 10 1 0 -0.976654 0.457104 -1.266207 11 6 0 0.300734 -1.458816 0.073504 12 6 0 1.776874 -1.404693 -0.362022 13 1 0 2.076360 -2.377262 -0.752556 14 1 0 1.899442 -0.648417 -1.137344 15 1 0 2.399618 -1.150091 0.495572 16 1 0 0.178165 -2.215091 0.848826 17 1 0 -0.322010 -1.713417 -0.784090 18 1 0 1.924563 0.340232 0.128826 19 1 0 1.302849 1.204906 1.555037 20 1 0 1.540900 2.744833 -0.385536 21 1 0 0.454556 1.708249 -1.341370 22 1 0 -0.167157 2.572923 0.084841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8679545 2.2360428 1.4235144 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8235888973 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 3.27D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.299620791 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0009 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3922153918D-01 E2= -0.1161962670D+00 alpha-beta T2 = 0.2421314715D+00 E2= -0.7346791333D+00 beta-beta T2 = 0.3922153918D-01 E2= -0.1161962670D+00 ANorm= 0.1149162543D+01 E2 = -0.9670716673D+00 EUMP2 = -0.29126669245824D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.60D-03 Max=2.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-03 Max=7.74D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.07D-04 Max=2.12D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.57D-05 Max=4.13D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.62D-05 Max=2.06D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.11D-06 Max=5.92D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.47D-06 Max=1.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.98D-07 Max=4.47D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.32D-08 Max=8.41D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.16D-08 Max=1.59D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.40D-09 Max=4.12D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.71D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.02D-10 Max=2.66D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.02D-11 Max=4.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -15.54166 -11.24516 -11.24085 -11.23002 -11.21704 Alpha occ. eigenvalues -- -11.20765 -11.20570 -1.19485 -1.02416 -1.00986 Alpha occ. eigenvalues -- -0.95449 -0.86106 -0.84192 -0.74049 -0.67221 Alpha occ. eigenvalues -- -0.63872 -0.62186 -0.59710 -0.57735 -0.55912 Alpha occ. eigenvalues -- -0.52609 -0.51886 -0.50486 -0.49948 -0.48514 Alpha occ. eigenvalues -- -0.47735 -0.45410 -0.44393 -0.34006 Alpha virt. eigenvalues -- 0.21893 0.25444 0.25756 0.28253 0.29951 Alpha virt. eigenvalues -- 0.30451 0.31214 0.31713 0.31858 0.32696 Alpha virt. eigenvalues -- 0.33836 0.34439 0.37261 0.37603 0.38836 Alpha virt. eigenvalues -- 0.40474 0.41368 0.43074 0.44895 0.48272 Alpha virt. eigenvalues -- 0.50198 0.70066 0.72219 0.74515 0.75260 Alpha virt. eigenvalues -- 0.77991 0.80716 0.82486 0.84372 0.86195 Alpha virt. eigenvalues -- 0.86351 0.87972 0.92903 0.95227 0.97120 Alpha virt. eigenvalues -- 1.01327 1.06582 1.07659 1.11563 1.12718 Alpha virt. eigenvalues -- 1.15432 1.16408 1.17195 1.17940 1.18119 Alpha virt. eigenvalues -- 1.19306 1.20162 1.21177 1.22720 1.23298 Alpha virt. eigenvalues -- 1.24587 1.25300 1.26904 1.28377 1.30439 Alpha virt. eigenvalues -- 1.31722 1.35786 1.37744 1.52909 1.60441 Alpha virt. eigenvalues -- 1.65423 1.67658 1.73383 1.76543 1.83177 Alpha virt. eigenvalues -- 1.94541 2.00653 2.03244 2.08896 2.14855 Alpha virt. eigenvalues -- 2.19011 2.21187 2.22125 2.23114 2.25908 Alpha virt. eigenvalues -- 2.31548 2.32408 2.34498 2.37825 2.40576 Alpha virt. eigenvalues -- 2.46390 2.52318 2.58914 2.61590 2.63329 Alpha virt. eigenvalues -- 2.64412 2.65544 2.66648 2.67240 2.69272 Alpha virt. eigenvalues -- 2.72543 2.81776 2.85042 2.88155 2.97152 Alpha virt. eigenvalues -- 3.02632 3.03025 3.19297 3.21948 4.50222 Alpha virt. eigenvalues -- 4.63540 4.66309 4.67873 4.86762 4.90467 Alpha virt. eigenvalues -- 5.00386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180114 0.342359 -0.054944 -0.048706 0.001243 -0.000001 2 C 0.342359 4.963427 0.273495 -0.050838 0.004175 -0.000093 3 N -0.054944 0.273495 7.229183 0.270970 -0.057816 0.003616 4 C -0.048706 -0.050838 0.270970 4.975169 0.351007 -0.038894 5 C 0.001243 0.004175 -0.057816 0.351007 5.094339 0.388508 6 H -0.000001 -0.000093 0.003616 -0.038894 0.388508 0.547176 7 H -0.000039 -0.000139 -0.003544 -0.037738 0.394814 -0.026941 8 H -0.000018 -0.000072 0.002279 -0.037320 0.387862 -0.024468 9 H -0.012695 -0.004243 -0.037833 0.416845 -0.034109 -0.002375 10 H -0.008164 0.000029 -0.057347 0.397752 -0.047778 0.000203 11 C 0.005444 -0.055714 0.255650 -0.046000 -0.010928 -0.000009 12 C 0.000391 -0.055319 -0.048078 0.002061 0.000481 -0.000001 13 H -0.000105 0.003245 0.002986 -0.000101 0.000002 0.000000 14 H 0.000049 -0.022359 0.001352 0.000495 -0.000002 0.000000 15 H 0.001304 -0.022497 -0.000285 -0.000044 -0.000015 0.000000 16 H -0.000213 0.002386 -0.044534 0.003550 0.000057 -0.000014 17 H 0.000156 0.002492 -0.043867 -0.008682 -0.004830 0.000151 18 H -0.038093 0.427568 -0.047096 0.002404 -0.000189 0.000005 19 H -0.045333 0.409777 -0.046712 0.003160 -0.000046 0.000000 20 H 0.385905 -0.031406 0.003437 0.001955 -0.000008 0.000000 21 H 0.396741 -0.039311 -0.000590 -0.007133 0.000303 0.000002 22 H 0.404948 -0.040267 -0.001386 -0.013424 0.000093 0.000032 7 8 9 10 11 12 1 C -0.000039 -0.000018 -0.012695 -0.008164 0.005444 0.000391 2 C -0.000139 -0.000072 -0.004243 0.000029 -0.055714 -0.055319 3 N -0.003544 0.002279 -0.037833 -0.057347 0.255650 -0.048078 4 C -0.037738 -0.037320 0.416845 0.397752 -0.046000 0.002061 5 C 0.394814 0.387862 -0.034109 -0.047778 -0.010928 0.000481 6 H -0.026941 -0.024468 -0.002375 0.000203 -0.000009 -0.000001 7 H 0.544146 -0.026100 0.003861 -0.003967 0.000015 0.000089 8 H -0.026100 0.523702 -0.003554 0.004851 -0.000001 -0.000005 9 H 0.003861 -0.003554 0.547440 -0.039337 0.004520 -0.000175 10 H -0.003967 0.004851 -0.039337 0.619873 -0.005799 0.000997 11 C 0.000015 -0.000001 0.004520 -0.005799 4.920376 0.340963 12 C 0.000089 -0.000005 -0.000175 0.000997 0.340963 5.235445 13 H 0.000007 0.000000 0.000003 -0.000056 -0.030463 0.383069 14 H 0.000010 -0.000001 -0.000005 -0.000265 -0.036740 0.403509 15 H -0.000006 0.000002 -0.000002 0.000014 -0.036956 0.407358 16 H 0.000134 -0.000205 -0.000074 -0.000405 0.409361 -0.045347 17 H -0.002187 0.000512 0.000076 0.005347 0.397242 -0.035232 18 H -0.000013 0.000008 -0.000152 0.001170 -0.017840 -0.032529 19 H 0.000005 -0.000028 0.000495 -0.000516 0.003649 0.000746 20 H 0.000001 0.000000 0.000622 -0.000067 -0.000146 0.000109 21 H 0.000002 -0.000018 -0.001214 -0.007699 0.000402 0.000205 22 H -0.000023 0.000025 -0.009627 0.001146 -0.000187 -0.000027 13 14 15 16 17 18 1 C -0.000105 0.000049 0.001304 -0.000213 0.000156 -0.038093 2 C 0.003245 -0.022359 -0.022497 0.002386 0.002492 0.427568 3 N 0.002986 0.001352 -0.000285 -0.044534 -0.043867 -0.047096 4 C -0.000101 0.000495 -0.000044 0.003550 -0.008682 0.002404 5 C 0.000002 -0.000002 -0.000015 0.000057 -0.004830 -0.000189 6 H 0.000000 0.000000 0.000000 -0.000014 0.000151 0.000005 7 H 0.000007 0.000010 -0.000006 0.000134 -0.002187 -0.000013 8 H 0.000000 -0.000001 0.000002 -0.000205 0.000512 0.000008 9 H 0.000003 -0.000005 -0.000002 -0.000074 0.000076 -0.000152 10 H -0.000056 -0.000265 0.000014 -0.000405 0.005347 0.001170 11 C -0.030463 -0.036740 -0.036956 0.409361 0.397242 -0.017840 12 C 0.383069 0.403509 0.407358 -0.045347 -0.035232 -0.032529 13 H 0.520297 -0.024225 -0.024145 -0.000292 -0.002348 0.003298 14 H -0.024225 0.559457 -0.033633 0.004238 -0.005121 -0.024775 15 H -0.024145 -0.033633 0.539627 -0.004291 0.004168 -0.019325 16 H -0.000292 0.004238 -0.004291 0.544485 -0.038698 -0.000644 17 H -0.002348 -0.005121 0.004168 -0.038698 0.576132 0.001335 18 H 0.003298 -0.024775 -0.019325 -0.000644 0.001335 0.617958 19 H -0.000035 0.001206 0.000170 0.000302 -0.000261 -0.043086 20 H 0.000000 0.000125 0.000011 0.000004 0.000001 -0.003138 21 H -0.000005 0.001172 0.000035 0.000004 -0.000190 -0.005177 22 H 0.000002 -0.000121 -0.000039 -0.000003 0.000008 0.004829 19 20 21 22 1 C -0.045333 0.385905 0.396741 0.404948 2 C 0.409777 -0.031406 -0.039311 -0.040267 3 N -0.046712 0.003437 -0.000590 -0.001386 4 C 0.003160 0.001955 -0.007133 -0.013424 5 C -0.000046 -0.000008 0.000303 0.000093 6 H 0.000000 0.000000 0.000002 0.000032 7 H 0.000005 0.000001 0.000002 -0.000023 8 H -0.000028 0.000000 -0.000018 0.000025 9 H 0.000495 0.000622 -0.001214 -0.009627 10 H -0.000516 -0.000067 -0.007699 0.001146 11 C 0.003649 -0.000146 0.000402 -0.000187 12 C 0.000746 0.000109 0.000205 -0.000027 13 H -0.000035 0.000000 -0.000005 0.000002 14 H 0.001206 0.000125 0.001172 -0.000121 15 H 0.000170 0.000011 0.000035 -0.000039 16 H 0.000302 0.000004 0.000004 -0.000003 17 H -0.000261 0.000001 -0.000190 0.000008 18 H -0.043086 -0.003138 -0.005177 0.004829 19 H 0.556654 -0.000200 0.004315 -0.004670 20 H -0.000200 0.527608 -0.024182 -0.024621 21 H 0.004315 -0.024182 0.555141 -0.031359 22 H -0.004670 -0.024621 -0.031359 0.547790 Mulliken charges: 1 1 C -0.510341 2 C -0.106695 3 N -0.598936 4 C -0.136489 5 C -0.467165 6 H 0.153101 7 H 0.157613 8 H 0.172549 9 H 0.171535 10 H 0.140017 11 C -0.096838 12 C -0.558709 13 H 0.168865 14 H 0.175634 15 H 0.188549 16 H 0.170200 17 H 0.153795 18 H 0.173481 19 H 0.160407 20 H 0.163988 21 H 0.158555 22 H 0.166882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020916 2 C 0.227193 3 N -0.598936 4 C 0.175064 5 C 0.016098 11 C 0.227157 12 C -0.025660 Electronic spatial extent (au): = 957.7611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5327 Y= 0.0038 Z= -1.1847 Tot= 1.2990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.1256 YY= -47.0159 ZZ= -49.6193 XY= -0.8604 XZ= 0.9223 YZ= 0.6426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7947 YY= 0.9044 ZZ= -1.6990 XY= -0.8604 XZ= 0.9223 YZ= 0.6426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9985 YYY= -4.1348 ZZZ= -1.3339 XYY= -0.7550 XXY= 3.1184 XXZ= 1.5474 XZZ= 0.6138 YZZ= -0.1209 YYZ= 2.2730 XYZ= -0.4332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.4628 YYYY= -523.6990 ZZZZ= -132.8087 XXXY= -2.7029 XXXZ= 3.6308 YYYX= -4.5209 YYYZ= 5.2722 ZZZX= 1.5334 ZZZY= 0.5060 XXYY= -199.2738 XXZZ= -132.6195 YYZZ= -109.2115 XXYZ= -1.1295 YYXZ= 0.1540 ZZXY= -0.2345 N-N= 3.428235888973D+02 E-N=-1.361430523013D+03 KE= 2.900463661949D+02 Calling FoFJK, ICntrl= 10002127 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 -0.018163933 -0.002237170 0.010230213 2 6 0.019418336 -0.012060129 -0.022981346 3 7 -0.001261033 0.012015091 -0.016188501 4 6 0.013216301 -0.000774923 0.040004266 5 6 -0.015916272 -0.000144093 -0.003915289 6 1 0.003371708 0.000557418 -0.000744428 7 1 0.005678194 -0.001731782 0.000174714 8 1 0.001259034 -0.000612378 0.001578277 9 1 0.006629112 0.002403070 0.004758381 10 1 0.005934552 0.003018177 -0.005979759 11 6 -0.023816408 -0.010507722 -0.014900442 12 6 0.023746586 0.014292138 0.017944111 13 1 -0.000054409 0.003832639 0.002373855 14 1 0.000824216 0.011748085 0.004901072 15 1 0.000108065 0.010481850 0.008235255 16 1 0.003779611 -0.000829241 0.001941074 17 1 0.001582427 0.003434219 0.001619729 18 1 -0.006385973 -0.030682143 -0.018087974 19 1 -0.001141342 -0.003245612 0.003514717 20 1 -0.002870255 0.000013627 -0.002832113 21 1 -0.006003503 -0.001369232 -0.005111809 22 1 -0.009935015 0.002398110 -0.006534002 ------------------------------------------------------------------- Cartesian Forces: Max 0.040004266 RMS 0.011074254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135478936 RMS 0.023254584 Search for a local minimum. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00237 0.02707 0.04354 0.04354 0.04354 Eigenvalues --- 0.05409 0.05409 0.05409 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.08667 Eigenvalues --- 0.08667 0.08667 0.12375 0.12375 0.12375 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16083 Eigenvalues --- 0.16083 0.21983 0.21983 0.21983 0.28519 Eigenvalues --- 0.28519 0.28519 0.30367 0.30367 0.30367 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-1.65518077D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.19876439 RMS(Int)= 0.01021591 Iteration 2 RMS(Cart)= 0.02479201 RMS(Int)= 0.00096334 Iteration 3 RMS(Cart)= 0.00033928 RMS(Int)= 0.00095593 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00095593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00425 0.00000 0.00486 0.00486 2.91503 R2 2.05980 0.00365 0.00000 0.00366 0.00366 2.06346 R3 2.05980 -0.00224 0.00000 -0.00225 -0.00225 2.05755 R4 2.05980 -0.00446 0.00000 -0.00448 -0.00448 2.05532 R5 2.87238 0.03758 0.00000 0.04127 0.04127 2.91366 R6 2.05980 -0.02807 0.00000 -0.02816 -0.02816 2.03164 R7 2.05980 0.00436 0.00000 0.00437 0.00437 2.06417 R8 2.87238 -0.01522 0.00000 -0.01672 -0.01672 2.85566 R9 2.87238 0.03975 0.00000 0.04366 0.04366 2.91604 R10 2.91018 -0.00604 0.00000 -0.00691 -0.00691 2.90327 R11 2.05980 -0.00618 0.00000 -0.00620 -0.00620 2.05360 R12 2.05980 0.00506 0.00000 0.00508 0.00508 2.06488 R13 2.05980 0.00270 0.00000 0.00271 0.00271 2.06251 R14 2.05980 0.00003 0.00000 0.00003 0.00003 2.05983 R15 2.05980 0.00143 0.00000 0.00144 0.00144 2.06124 R16 2.91018 0.00257 0.00000 0.00294 0.00294 2.91311 R17 2.05980 0.00301 0.00000 0.00302 0.00302 2.06282 R18 2.05980 0.00237 0.00000 0.00238 0.00238 2.06218 R19 2.05980 0.00444 0.00000 0.00445 0.00445 2.06426 R20 2.05980 -0.00156 0.00000 -0.00156 -0.00156 2.05824 R21 2.05980 -0.00243 0.00000 -0.00244 -0.00244 2.05736 A1 1.91063 -0.00275 0.00000 -0.00594 -0.00590 1.90473 A2 1.91063 0.00798 0.00000 0.01345 0.01333 1.92396 A3 1.91063 0.01169 0.00000 0.01928 0.01916 1.92980 A4 1.91063 -0.00526 0.00000 -0.00988 -0.00985 1.90079 A5 1.91063 -0.00729 0.00000 -0.01318 -0.01313 1.89750 A6 1.91063 -0.00438 0.00000 -0.00374 -0.00401 1.90662 A7 1.91063 0.08032 0.00000 0.11138 0.11144 2.02207 A8 1.91063 -0.03126 0.00000 -0.04365 -0.04532 1.86531 A9 1.91063 -0.01959 0.00000 -0.02701 -0.02688 1.88376 A10 1.91063 -0.00715 0.00000 0.00361 0.00385 1.91449 A11 1.91063 -0.02947 0.00000 -0.04096 -0.04050 1.87013 A12 1.91063 0.00714 0.00000 -0.00336 -0.00468 1.90595 A13 1.91063 0.01786 0.00000 0.04009 0.04143 1.95206 A14 1.91063 0.06844 0.00000 0.11995 0.12099 2.03163 A15 1.91063 -0.05376 0.00000 -0.07298 -0.07714 1.83350 A16 1.91063 -0.00133 0.00000 -0.00192 -0.00193 1.90871 A17 1.91063 0.00160 0.00000 0.00221 0.00216 1.91279 A18 1.91063 0.00623 0.00000 0.01341 0.01340 1.92403 A19 1.91063 -0.00538 0.00000 -0.01205 -0.01207 1.89856 A20 1.91063 -0.00199 0.00000 -0.00347 -0.00348 1.90715 A21 1.91063 0.00087 0.00000 0.00182 0.00174 1.91237 A22 1.91063 0.00136 0.00000 0.00203 0.00202 1.91266 A23 1.91063 0.00796 0.00000 0.01274 0.01272 1.92335 A24 1.91063 0.00029 0.00000 0.00044 0.00043 1.91107 A25 1.91063 -0.00458 0.00000 -0.00721 -0.00723 1.90340 A26 1.91063 -0.00130 0.00000 -0.00233 -0.00233 1.90830 A27 1.91063 -0.00373 0.00000 -0.00567 -0.00569 1.90494 A28 1.91063 0.13548 0.00000 0.18620 0.18675 2.09739 A29 1.91063 -0.04131 0.00000 -0.05292 -0.05336 1.85727 A30 1.91063 -0.03812 0.00000 -0.04693 -0.04721 1.86343 A31 1.91063 -0.03492 0.00000 -0.04358 -0.04367 1.86696 A32 1.91063 -0.03772 0.00000 -0.04831 -0.04866 1.86197 A33 1.91063 0.01659 0.00000 0.00554 0.00212 1.91275 A34 1.91063 -0.00532 0.00000 -0.01103 -0.01096 1.89967 A35 1.91063 0.00995 0.00000 0.01706 0.01688 1.92752 A36 1.91063 0.01052 0.00000 0.01796 0.01778 1.92841 A37 1.91063 -0.00679 0.00000 -0.01336 -0.01329 1.89734 A38 1.91063 -0.00708 0.00000 -0.01382 -0.01375 1.89688 A39 1.91063 -0.00129 0.00000 0.00319 0.00279 1.91342 D1 3.14159 -0.00617 0.00000 -0.01303 -0.01270 3.12889 D2 -1.04720 0.01512 0.00000 0.03286 0.03212 -1.01507 D3 1.04720 -0.00727 0.00000 -0.01453 -0.01413 1.03307 D4 -1.04720 -0.00941 0.00000 -0.02053 -0.02028 -1.06747 D5 1.04720 0.01188 0.00000 0.02536 0.02455 1.07175 D6 3.14159 -0.01051 0.00000 -0.02202 -0.02171 3.11989 D7 1.04720 -0.00273 0.00000 -0.00506 -0.00465 1.04255 D8 3.14159 0.01856 0.00000 0.04082 0.04018 -3.10141 D9 -1.04720 -0.00383 0.00000 -0.00656 -0.00608 -1.05328 D10 0.00000 0.00639 0.00000 -0.00170 -0.00302 -0.00302 D11 2.09440 -0.00660 0.00000 0.00692 0.01019 2.10458 D12 -2.09440 -0.00014 0.00000 -0.01865 -0.02166 -2.11605 D13 0.00000 -0.01313 0.00000 -0.01003 -0.00845 -0.00845 D14 2.09440 0.01354 0.00000 0.00834 0.00578 2.10018 D15 -2.09440 0.00054 0.00000 0.01696 0.01899 -2.07540 D16 -3.03968 0.03440 0.00000 0.07271 0.07174 -2.96794 D17 -0.94528 0.02797 0.00000 0.05813 0.05712 -0.88816 D18 1.14911 0.03384 0.00000 0.06992 0.06896 1.21807 D19 1.14911 -0.02744 0.00000 -0.05406 -0.05307 1.09604 D20 -3.03968 -0.03386 0.00000 -0.06864 -0.06768 -3.10736 D21 -0.94528 -0.02800 0.00000 -0.05685 -0.05585 -1.00113 D22 0.00000 -0.01502 0.00000 -0.03688 -0.03535 -0.03535 D23 2.09440 -0.00013 0.00000 -0.00864 -0.00837 2.08602 D24 -2.09440 -0.02845 0.00000 -0.06300 -0.06090 -2.15529 D25 2.09440 0.01584 0.00000 0.04098 0.03991 2.13431 D26 -2.09440 0.03074 0.00000 0.06922 0.06689 -2.02751 D27 0.00000 0.00241 0.00000 0.01486 0.01437 0.01437 D28 3.14159 -0.00297 0.00000 -0.00736 -0.00735 3.13424 D29 -1.04720 -0.00288 0.00000 -0.00714 -0.00713 -1.05433 D30 1.04720 -0.00239 0.00000 -0.00602 -0.00600 1.04119 D31 1.04720 -0.00083 0.00000 -0.00151 -0.00152 1.04568 D32 3.14159 -0.00073 0.00000 -0.00129 -0.00129 3.14030 D33 -1.04720 -0.00025 0.00000 -0.00017 -0.00017 -1.04737 D34 -1.04720 0.00262 0.00000 0.00576 0.00574 -1.04146 D35 1.04720 0.00271 0.00000 0.00598 0.00596 1.05316 D36 3.14159 0.00320 0.00000 0.00710 0.00709 -3.13450 D37 -3.14159 -0.00068 0.00000 -0.00131 -0.00118 3.14042 D38 -1.04720 -0.00615 0.00000 -0.01398 -0.01396 -1.06116 D39 1.04720 0.00481 0.00000 0.01138 0.01164 1.05884 D40 1.04720 -0.01166 0.00000 -0.02383 -0.02340 1.02380 D41 3.14159 -0.01714 0.00000 -0.03650 -0.03618 3.10541 D42 -1.04720 -0.00618 0.00000 -0.01114 -0.01058 -1.05778 D43 -1.04720 0.01250 0.00000 0.02566 0.02508 -1.02212 D44 1.04720 0.00703 0.00000 0.01299 0.01229 1.05949 D45 3.14159 0.01799 0.00000 0.03835 0.03790 -3.10369 Item Value Threshold Converged? Maximum Force 0.135479 0.000450 NO RMS Force 0.023255 0.000300 NO Maximum Displacement 0.723434 0.001800 NO RMS Displacement 0.215346 0.001200 NO Predicted change in Energy=-7.433960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152957 -0.162834 -0.151350 2 6 0 -0.048146 -0.136232 1.387425 3 7 0 1.377088 -0.011596 1.962269 4 6 0 2.419650 0.057705 0.870553 5 6 0 3.818342 -0.070437 1.493130 6 1 0 4.574097 -0.028348 0.706818 7 1 0 3.992485 0.742541 2.198024 8 1 0 3.896881 -1.022838 2.018983 9 1 0 2.271135 -0.761606 0.172246 10 1 0 2.347421 1.009523 0.338774 11 6 0 1.651346 1.215526 2.856761 12 6 0 0.545160 2.261988 3.096882 13 1 0 0.935416 3.043829 3.752373 14 1 0 0.240024 2.715855 2.154971 15 1 0 -0.316717 1.802052 3.577419 16 1 0 1.939166 0.825986 3.835029 17 1 0 2.494285 1.747112 2.412109 18 1 0 -0.649081 0.688046 1.726955 19 1 0 -0.469073 -1.069027 1.769347 20 1 0 -1.201824 -0.266104 -0.436903 21 1 0 0.237600 0.762623 -0.571467 22 1 0 0.403906 -1.004046 -0.557807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542570 0.000000 3 N 2.613674 1.541840 0.000000 4 C 2.776910 2.528791 1.511152 0.000000 5 C 4.299309 3.868492 2.486619 1.536346 0.000000 6 H 4.806202 4.673328 3.434721 2.162373 1.091432 7 H 4.850150 4.213789 2.732143 2.169099 1.090016 8 H 4.674520 4.092453 2.715729 2.160712 1.090761 9 H 2.517830 2.691991 2.136824 1.086720 2.148556 10 H 2.804734 2.855024 2.149410 1.092686 2.159272 11 C 3.768835 2.621921 1.543102 2.424018 2.865146 12 C 4.113167 3.004283 2.673693 3.650906 4.327348 13 H 5.167814 4.083278 3.568637 4.407354 4.807712 14 H 3.709502 2.967587 2.961257 3.669641 4.583210 15 H 4.217975 2.936860 2.960913 4.225822 4.994916 16 H 4.609334 3.296367 2.127135 3.099877 3.133587 17 H 4.150555 3.325795 2.131558 2.288244 2.429225 18 H 2.120888 1.075099 2.156440 3.247748 4.537382 19 H 2.147136 1.092314 2.136279 3.228324 4.410828 20 H 1.091938 2.162409 3.531513 3.863855 5.381949 21 H 1.088809 2.174132 2.884036 2.708814 4.216427 22 H 1.087631 2.177471 2.877989 2.689006 4.091007 6 7 8 9 10 6 H 0.000000 7 H 1.776580 0.000000 8 H 1.780284 1.777009 0.000000 9 H 2.475291 3.054387 2.474213 0.000000 10 H 2.484092 2.496863 3.058499 1.780575 0.000000 11 C 3.835616 2.477616 3.279416 3.391137 2.620537 12 C 5.214439 3.873076 4.815182 4.546934 3.524765 13 H 5.652758 4.130085 5.320968 5.392846 4.217205 14 H 5.330290 4.239905 5.231532 4.488803 3.263627 15 H 5.959092 4.646990 5.306895 4.986434 4.267851 16 H 4.178331 2.627331 3.247895 4.005824 3.524791 17 H 3.222715 1.816480 3.129608 3.370526 2.205521 18 H 5.369868 4.665728 4.866022 3.611963 3.318044 19 H 5.257903 4.834361 4.373329 3.186531 3.781474 20 H 5.892868 5.911096 5.709713 3.560623 3.850460 21 H 4.589646 4.665796 4.825831 2.647952 2.311027 22 H 4.465620 4.850059 4.340631 2.019481 2.938634 11 12 13 14 15 11 C 0.000000 12 C 1.541554 0.000000 13 H 2.158094 1.092357 0.000000 14 H 2.176081 1.089174 1.772803 0.000000 15 H 2.176381 1.088710 1.772133 1.779987 0.000000 16 H 1.091599 2.133123 2.435811 3.046520 2.471452 17 H 1.091258 2.129107 2.430608 2.467038 3.043468 18 H 2.616613 2.404206 3.487501 2.255153 2.185336 19 H 3.301186 3.726483 4.777087 3.869994 3.396385 20 H 4.602611 4.683037 5.750955 4.205807 4.601680 21 H 3.735846 3.974855 4.938263 3.353891 4.312880 22 H 4.259329 4.903436 5.936788 4.606917 5.049116 16 17 18 19 20 16 H 0.000000 17 H 1.783629 0.000000 18 H 3.340962 3.387005 0.000000 19 H 3.695636 4.138269 1.766778 0.000000 20 H 5.413675 5.082433 2.428622 2.459502 0.000000 21 H 4.724039 3.868277 2.464651 3.055117 1.774353 22 H 5.000304 4.556200 3.031846 2.486355 1.771312 21 22 21 H 0.000000 22 H 1.774532 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795830 1.595917 -0.361143 2 6 0 1.414863 0.407527 0.545562 3 7 0 -0.084515 0.051264 0.592610 4 6 0 -0.907946 0.967722 -0.282403 5 6 0 -2.400474 0.730532 -0.005890 6 1 0 -2.998642 1.396090 -0.630752 7 1 0 -2.665428 -0.302555 -0.230985 8 1 0 -2.612849 0.933566 1.044554 9 1 0 -0.669633 2.002675 -0.052099 10 1 0 -0.700721 0.770339 -1.336946 11 6 0 -0.464903 -1.376396 0.147350 12 6 0 0.622162 -2.346243 -0.356708 13 1 0 0.152532 -3.296847 -0.619469 14 1 0 1.111789 -1.942040 -1.241685 15 1 0 1.362584 -2.526221 0.420900 16 1 0 -0.941419 -1.850988 1.007166 17 1 0 -1.190228 -1.271233 -0.661160 18 1 0 1.978184 -0.440931 0.201140 19 1 0 1.720152 0.651394 1.565600 20 1 0 2.873841 1.759588 -0.302569 21 1 0 1.527002 1.382543 -1.394442 22 1 0 1.287242 2.501422 -0.038128 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4169286 2.2751037 1.3204671 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.8903008313 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965255 0.020901 -0.002909 0.260455 Ang= 30.30 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.333627393 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0019 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3878102911D-01 E2= -0.1147327135D+00 alpha-beta T2 = 0.2421014531D+00 E2= -0.7321070351D+00 beta-beta T2 = 0.3878102911D-01 E2= -0.1147327135D+00 ANorm= 0.1148766082D+01 E2 = -0.9615724622D+00 EUMP2 = -0.29129519985537D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=8.86D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.03D-05 Max=6.18D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.12D-05 Max=2.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.69D-06 Max=6.47D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.51D-06 Max=1.30D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.08D-07 Max=5.01D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.76D-08 Max=9.35D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.49D-08 Max=1.68D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.26D-09 Max=7.60D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.18D-09 Max=2.35D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.53D-10 Max=5.90D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.99D-11 Max=1.02D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.06D-11 Max=1.82D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.002587198 0.000464638 0.012703201 2 6 0.028115173 -0.002896380 -0.004023023 3 7 -0.003324195 0.021665251 -0.016483883 4 6 -0.002087973 -0.003249485 0.028192826 5 6 -0.008821890 -0.002336122 -0.006203310 6 1 0.002640305 0.000030448 -0.000398541 7 1 0.006667459 -0.003803293 -0.001217860 8 1 0.000749999 -0.000629482 0.001196733 9 1 -0.000376403 -0.000962469 -0.001257463 10 1 0.001425520 0.003399666 -0.006976910 11 6 -0.017871337 -0.009757033 -0.007875416 12 6 0.004697867 -0.014914812 -0.007210686 13 1 0.000565174 0.000047771 0.000364119 14 1 -0.003059078 0.002921846 -0.001023982 15 1 -0.003803363 0.002082676 0.001260514 16 1 0.005716927 -0.000326837 0.000693675 17 1 -0.001442543 0.002226665 0.004946721 18 1 -0.007486990 0.006301928 0.007508916 19 1 -0.001165898 0.000172534 0.003866396 20 1 -0.001261419 -0.000068479 -0.000261498 21 1 -0.000508557 0.000895729 -0.003690974 22 1 -0.001955974 -0.001264759 -0.004109554 ------------------------------------------------------------------- Cartesian Forces: Max 0.028192826 RMS 0.007673918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022295807 RMS 0.006394748 Search for a local minimum. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.85D-02 DEPred=-7.43D-02 R= 3.83D-01 Trust test= 3.83D-01 RLast= 3.69D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00237 0.00237 Eigenvalues --- 0.00237 0.02449 0.03314 0.03734 0.04356 Eigenvalues --- 0.05278 0.05421 0.05452 0.05535 0.05634 Eigenvalues --- 0.05640 0.05697 0.05708 0.05748 0.08619 Eigenvalues --- 0.09616 0.10292 0.12355 0.13079 0.13448 Eigenvalues --- 0.15785 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16300 Eigenvalues --- 0.18950 0.21749 0.22066 0.28391 0.28513 Eigenvalues --- 0.28519 0.29066 0.30290 0.30367 0.34473 Eigenvalues --- 0.34766 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.81502 RFO step: Lambda=-1.72614044D-02 EMin= 2.29375567D-03 Quartic linear search produced a step of -0.17348. Iteration 1 RMS(Cart)= 0.17312729 RMS(Int)= 0.00971470 Iteration 2 RMS(Cart)= 0.01919171 RMS(Int)= 0.00107251 Iteration 3 RMS(Cart)= 0.00027934 RMS(Int)= 0.00105883 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00105883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91503 -0.00455 -0.00084 -0.01032 -0.01116 2.90388 R2 2.06346 0.00129 -0.00064 0.00440 0.00376 2.06723 R3 2.05755 0.00200 0.00039 0.00355 0.00394 2.06149 R4 2.05532 0.00151 0.00078 0.00153 0.00231 2.05763 R5 2.91366 -0.02170 -0.00716 -0.03830 -0.04546 2.86820 R6 2.03164 0.01139 0.00488 0.01381 0.01870 2.05034 R7 2.06417 0.00165 -0.00076 0.00551 0.00476 2.06893 R8 2.85566 -0.00984 0.00290 -0.03197 -0.02907 2.82659 R9 2.91604 -0.02192 -0.00757 -0.03787 -0.04545 2.87059 R10 2.90327 -0.00100 0.00120 -0.00553 -0.00433 2.89894 R11 2.05360 0.00159 0.00108 0.00098 0.00205 2.05566 R12 2.06488 0.00626 -0.00088 0.01612 0.01524 2.08012 R13 2.06251 0.00212 -0.00047 0.00586 0.00539 2.06790 R14 2.05983 -0.00256 -0.00001 -0.00571 -0.00572 2.05411 R15 2.06124 0.00118 -0.00025 0.00324 0.00299 2.06423 R16 2.91311 -0.00658 -0.00051 -0.01658 -0.01709 2.89603 R17 2.06282 0.00225 -0.00052 0.00628 0.00575 2.06858 R18 2.06218 -0.00205 -0.00041 -0.00359 -0.00400 2.05817 R19 2.06426 0.00045 -0.00077 0.00286 0.00209 2.06635 R20 2.05824 0.00296 0.00027 0.00598 0.00625 2.06449 R21 2.05736 0.00269 0.00042 0.00500 0.00543 2.06279 A1 1.90473 -0.00229 0.00102 -0.01757 -0.01638 1.88835 A2 1.92396 0.00411 -0.00231 0.02681 0.02414 1.94811 A3 1.92980 0.00531 -0.00332 0.03415 0.03050 1.96030 A4 1.90079 -0.00171 0.00171 -0.01589 -0.01404 1.88674 A5 1.89750 -0.00248 0.00228 -0.02165 -0.01919 1.87831 A6 1.90662 -0.00313 0.00070 -0.00725 -0.00729 1.89933 A7 2.02207 0.01107 -0.01933 0.08869 0.06898 2.09105 A8 1.86531 -0.00087 0.00786 -0.01085 -0.00279 1.86252 A9 1.88376 -0.00064 0.00466 -0.00256 0.00220 1.88595 A10 1.91449 -0.00455 -0.00067 -0.01863 -0.02013 1.89435 A11 1.87013 -0.00443 0.00703 -0.03374 -0.02757 1.84256 A12 1.90595 -0.00096 0.00081 -0.02787 -0.02735 1.87860 A13 1.95206 0.00606 -0.00719 0.06500 0.05855 2.01061 A14 2.03163 -0.02230 -0.02099 -0.03869 -0.06420 1.96743 A15 1.83350 0.01843 0.01338 0.06911 0.08390 1.91740 A16 1.90871 0.01459 0.00033 0.05675 0.05500 1.96371 A17 1.91279 -0.00563 -0.00037 -0.04321 -0.04231 1.87048 A18 1.92403 -0.00096 -0.00232 0.04130 0.03570 1.95973 A19 1.89856 -0.00864 0.00209 -0.06731 -0.06433 1.83424 A20 1.90715 -0.00011 0.00060 0.03158 0.02885 1.93601 A21 1.91237 0.00070 -0.00030 -0.02019 -0.01968 1.89269 A22 1.91266 0.00029 -0.00035 -0.00006 -0.00055 1.91211 A23 1.92335 0.01034 -0.00221 0.05580 0.05336 1.97671 A24 1.91107 -0.00073 -0.00008 -0.00410 -0.00431 1.90676 A25 1.90340 -0.00501 0.00125 -0.02416 -0.02312 1.88028 A26 1.90830 -0.00100 0.00040 -0.01177 -0.01139 1.89692 A27 1.90494 -0.00398 0.00099 -0.01627 -0.01551 1.88944 A28 2.09739 -0.01719 -0.03240 0.01675 -0.01569 2.08169 A29 1.85727 0.00407 0.00926 -0.01053 -0.00116 1.85611 A30 1.86343 0.00869 0.00819 0.02023 0.02848 1.89191 A31 1.86696 0.00655 0.00758 0.00477 0.01238 1.87934 A32 1.86197 0.00215 0.00844 -0.01760 -0.00900 1.85297 A33 1.91275 -0.00413 -0.00037 -0.01676 -0.01654 1.89621 A34 1.89967 -0.00241 0.00190 -0.01761 -0.01558 1.88409 A35 1.92752 0.00400 -0.00293 0.02618 0.02305 1.95057 A36 1.92841 0.00473 -0.00308 0.02994 0.02666 1.95507 A37 1.89734 -0.00121 0.00231 -0.01295 -0.01054 1.88680 A38 1.89688 -0.00156 0.00239 -0.01473 -0.01222 1.88466 A39 1.91342 -0.00371 -0.00048 -0.01221 -0.01316 1.90027 D1 3.12889 0.00032 0.00220 0.00766 0.00982 3.13871 D2 -1.01507 0.00116 -0.00557 0.03454 0.02931 -0.98576 D3 1.03307 -0.00075 0.00245 -0.00497 -0.00285 1.03022 D4 -1.06747 -0.00070 0.00352 -0.00644 -0.00318 -1.07066 D5 1.07175 0.00014 -0.00426 0.02043 0.01631 1.08805 D6 3.11989 -0.00176 0.00377 -0.01907 -0.01585 3.10403 D7 1.04255 0.00155 0.00081 0.02446 0.02547 1.06802 D8 -3.10141 0.00239 -0.00697 0.05133 0.04496 -3.05646 D9 -1.05328 0.00049 0.00105 0.01183 0.01280 -1.04048 D10 -0.00302 -0.00666 0.00052 -0.06811 -0.06624 -0.06925 D11 2.10458 0.00621 -0.00177 0.04888 0.04561 2.15020 D12 -2.11605 -0.00981 0.00376 -0.10220 -0.09648 -2.21253 D13 -0.00845 0.00305 0.00147 0.01479 0.01537 0.00692 D14 2.10018 -0.00365 -0.00100 -0.03942 -0.03947 2.06071 D15 -2.07540 0.00922 -0.00329 0.07757 0.07238 -2.00303 D16 -2.96794 0.00326 -0.01245 0.25730 0.24825 -2.71969 D17 -0.88816 -0.00186 -0.00991 0.18348 0.17613 -0.71203 D18 1.21807 -0.00520 -0.01196 0.15693 0.14647 1.36454 D19 1.09604 0.01431 0.00921 0.21530 0.22293 1.31898 D20 -3.10736 0.00919 0.01174 0.14148 0.15081 -2.95655 D21 -1.00113 0.00584 0.00969 0.11493 0.12115 -0.87998 D22 -0.03535 -0.00284 0.00613 0.00916 0.01598 -0.01937 D23 2.08602 -0.00254 0.00145 0.01830 0.02071 2.10673 D24 -2.15529 -0.00110 0.01056 0.00366 0.01493 -2.14036 D25 2.13431 0.00467 -0.00692 0.12212 0.11431 2.24862 D26 -2.02751 0.00497 -0.01160 0.13126 0.11904 -1.90846 D27 0.01437 0.00641 -0.00249 0.11662 0.11326 0.12763 D28 3.13424 -0.00471 0.00128 -0.07702 -0.07659 3.05765 D29 -1.05433 -0.00427 0.00124 -0.07209 -0.07165 -1.12598 D30 1.04119 -0.00321 0.00104 -0.06003 -0.05974 0.98146 D31 1.04568 -0.00133 0.00026 -0.01788 -0.01752 1.02817 D32 3.14030 -0.00089 0.00022 -0.01295 -0.01258 3.12772 D33 -1.04737 0.00016 0.00003 -0.00089 -0.00066 -1.04803 D34 -1.04146 0.00303 -0.00100 0.02805 0.02765 -1.01381 D35 1.05316 0.00347 -0.00103 0.03297 0.03259 1.08575 D36 -3.13450 0.00453 -0.00123 0.04503 0.04450 -3.09000 D37 3.14042 -0.00079 0.00020 -0.00595 -0.00581 3.13461 D38 -1.06116 -0.00137 0.00242 -0.01699 -0.01477 -1.07593 D39 1.05884 -0.00022 -0.00202 0.00502 0.00310 1.06194 D40 1.02380 0.00022 0.00406 -0.00768 -0.00369 1.02011 D41 3.10541 -0.00036 0.00628 -0.01872 -0.01266 3.09275 D42 -1.05778 0.00079 0.00184 0.00329 0.00522 -1.05256 D43 -1.02212 0.00069 -0.00435 0.01809 0.01386 -1.00826 D44 1.05949 0.00011 -0.00213 0.00705 0.00489 1.06438 D45 -3.10369 0.00126 -0.00657 0.02907 0.02277 -3.08093 Item Value Threshold Converged? Maximum Force 0.022296 0.000450 NO RMS Force 0.006395 0.000300 NO Maximum Displacement 0.567543 0.001800 NO RMS Displacement 0.179797 0.001200 NO Predicted change in Energy=-1.458614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184473 -0.136106 -0.112153 2 6 0 0.059432 -0.070233 1.403600 3 7 0 1.468765 0.121541 1.933386 4 6 0 2.543214 0.140159 0.892935 5 6 0 3.914047 -0.254624 1.457104 6 1 0 4.643460 -0.308341 0.643145 7 1 0 4.292816 0.447660 2.195261 8 1 0 3.840561 -1.238165 1.926635 9 1 0 2.301640 -0.634013 0.167937 10 1 0 2.597868 1.105356 0.366573 11 6 0 1.597720 1.340796 2.830218 12 6 0 0.369103 2.223032 3.076696 13 1 0 0.665867 3.034452 3.746914 14 1 0 -0.003249 2.666765 2.150430 15 1 0 -0.442051 1.670700 3.554723 16 1 0 1.943501 0.973502 3.801699 17 1 0 2.362103 1.995008 2.413146 18 1 0 -0.564677 0.730890 1.785569 19 1 0 -0.295733 -1.006845 1.845495 20 1 0 -1.255924 -0.279525 -0.279797 21 1 0 0.115476 0.788111 -0.608038 22 1 0 0.336738 -0.970401 -0.578936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536665 0.000000 3 N 2.642690 1.517785 0.000000 4 C 2.920069 2.544449 1.495769 0.000000 5 C 4.390271 3.859393 2.519473 1.534054 0.000000 6 H 4.889692 4.652774 3.453724 2.162078 1.094284 7 H 5.070608 4.337797 2.854855 2.202661 1.086989 8 H 4.644577 3.991813 2.733910 2.156715 1.092342 9 H 2.550906 2.621490 2.093168 1.087807 2.098986 10 H 3.084126 2.983471 2.167411 1.100750 2.184292 11 C 3.743661 2.528353 1.519052 2.467499 3.129884 12 C 4.005089 2.855558 2.632999 3.719399 4.618277 13 H 5.066351 3.936743 3.524001 4.477338 5.158675 14 H 3.606690 2.837753 2.948236 3.801250 4.935627 15 H 4.095959 2.812412 2.946158 4.282462 5.204082 16 H 4.591051 3.223349 2.107560 3.084643 3.299768 17 H 4.171791 3.253721 2.130282 2.405059 2.895408 18 H 2.120752 1.084993 2.127920 3.287057 4.597618 19 H 2.145449 1.094831 2.096291 3.206651 4.294058 20 H 1.093929 2.146577 3.533124 3.998110 5.453993 21 H 1.090894 2.187827 2.955426 2.926888 4.447611 22 H 1.088851 2.194915 2.964048 2.875462 4.177910 6 7 8 9 10 6 H 0.000000 7 H 1.761690 0.000000 8 H 1.776672 1.765984 0.000000 9 H 2.411640 3.040534 2.413772 0.000000 10 H 2.501895 2.578665 3.077364 1.775560 0.000000 11 C 4.096275 2.909365 3.535228 3.388674 2.669321 12 C 5.531740 4.395952 5.035231 4.512016 3.682576 13 H 6.052181 4.717402 5.625598 5.379820 4.345198 14 H 5.719709 4.835557 5.483925 4.487530 3.519368 15 H 6.185169 5.075720 5.427056 4.930503 4.441287 16 H 4.348490 2.894207 3.464992 3.989561 3.499383 17 H 3.693631 2.483830 3.588305 3.457799 2.243998 18 H 5.432295 4.882960 4.827339 3.563070 3.486469 19 H 5.131197 4.826252 4.143552 3.114410 3.875763 20 H 5.971213 6.119087 5.635734 3.603108 4.145769 21 H 4.823931 5.042277 4.940306 2.721008 2.685662 22 H 4.525446 5.035635 4.315826 2.128806 3.211770 11 12 13 14 15 11 C 0.000000 12 C 1.532512 0.000000 13 H 2.139428 1.093463 0.000000 14 H 2.187100 1.092480 1.769653 0.000000 15 H 2.189615 1.091582 1.767551 1.776719 0.000000 16 H 1.094645 2.136747 2.425462 3.063277 2.497588 17 H 1.089139 2.112900 2.395120 2.472887 3.044940 18 H 2.477748 2.182989 3.266114 2.048398 2.007034 19 H 3.172737 3.519939 4.568605 3.697829 3.179956 20 H 4.521163 4.491052 5.557888 4.019430 4.378277 21 H 3.784720 3.962397 4.930982 3.339548 4.291664 22 H 4.307439 4.854144 5.904248 4.560044 4.966796 16 17 18 19 20 16 H 0.000000 17 H 1.773917 0.000000 18 H 3.227166 3.249290 0.000000 19 H 3.572490 4.049376 1.759445 0.000000 20 H 5.335261 5.051293 2.400938 2.442914 0.000000 21 H 4.777220 3.953668 2.489024 3.067700 1.768707 22 H 5.054742 4.674218 3.049234 2.505835 1.761638 21 22 21 H 0.000000 22 H 1.772617 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 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 0.906788 2.231935 -0.292872 2 6 0 0.984743 0.942152 0.538826 3 7 0 -0.147498 -0.066598 0.474614 4 6 0 -1.321207 0.345443 -0.356022 5 6 0 -2.614817 -0.365604 0.061479 6 1 0 -3.454439 0.032230 -0.516640 7 1 0 -2.583909 -1.440604 -0.096530 8 1 0 -2.801242 -0.180797 1.121810 9 1 0 -1.500778 1.399809 -0.157554 10 1 0 -1.134291 0.220827 -1.433605 11 6 0 0.321478 -1.449259 0.055295 12 6 0 1.802556 -1.671627 -0.269599 13 1 0 1.934160 -2.723014 -0.539652 14 1 0 2.127921 -1.060697 -1.114830 15 1 0 2.445549 -1.460637 0.586902 16 1 0 0.055361 -2.126120 0.873395 17 1 0 -0.231974 -1.744637 -0.835023 18 1 0 1.906672 0.444341 0.256972 19 1 0 1.068569 1.223104 1.593669 20 1 0 1.811758 2.816308 -0.102561 21 1 0 0.859503 2.018712 -1.361679 22 1 0 0.052380 2.849114 -0.019608 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5471652 2.1042032 1.2783665 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5321159789 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.14D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970092 -0.003206 0.010839 -0.242475 Ang= -28.10 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.343040260 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0018 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3850776324D-01 E2= -0.1144449827D+00 alpha-beta T2 = 0.2406108104D+00 E2= -0.7302479313D+00 beta-beta T2 = 0.3850776324D-01 E2= -0.1144449827D+00 ANorm= 0.1147879060D+01 E2 = -0.9591378968D+00 EUMP2 = -0.29130217815704D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=2.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=9.85D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.45D-05 Max=6.04D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.89D-05 Max=2.52D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.81D-06 Max=5.56D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-06 Max=1.25D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.31D-07 Max=4.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.55D-08 Max=6.36D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.66D-08 Max=1.30D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.45D-09 Max=3.10D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.57D-10 Max=6.43D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.64D-10 Max=2.52D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.88D-11 Max=7.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.004934622 0.001307408 0.006618149 2 6 0.014399794 -0.006342021 0.001003045 3 7 -0.006710478 0.021393547 -0.012667834 4 6 -0.008197764 -0.008165806 0.014284179 5 6 -0.006591822 0.001282801 -0.001001935 6 1 0.000317058 0.000065995 -0.000320225 7 1 0.000171114 0.003632944 0.003158055 8 1 -0.000268027 0.000117225 0.000324592 9 1 -0.003086448 0.000772329 -0.004334966 10 1 0.001029599 0.001041616 -0.000954447 11 6 -0.003067279 -0.014523140 -0.004471453 12 6 0.002871214 -0.004515799 -0.001380252 13 1 0.000167210 0.000405418 0.000310930 14 1 -0.000471753 0.001444551 0.000473571 15 1 -0.000705708 0.001496353 0.001191574 16 1 0.003491682 0.002587219 0.000814018 17 1 0.006993195 0.001491580 -0.000600473 18 1 -0.003113611 -0.002975840 0.000313278 19 1 -0.003394932 -0.000442287 0.000077423 20 1 -0.000306314 0.000161798 0.000252858 21 1 0.000909320 0.001106634 -0.001364300 22 1 0.000629329 -0.001342524 -0.001725786 ------------------------------------------------------------------- Cartesian Forces: Max 0.021393547 RMS 0.005236461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019718231 RMS 0.004372763 Search for a local minimum. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.98D-03 DEPred=-1.46D-02 R= 4.78D-01 Trust test= 4.78D-01 RLast= 5.81D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00237 0.00237 0.00237 Eigenvalues --- 0.00333 0.02162 0.03301 0.03366 0.04371 Eigenvalues --- 0.05219 0.05253 0.05279 0.05297 0.05426 Eigenvalues --- 0.05568 0.05716 0.05725 0.05753 0.09147 Eigenvalues --- 0.10174 0.10364 0.12800 0.13448 0.13514 Eigenvalues --- 0.14961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16042 0.17790 Eigenvalues --- 0.20223 0.22063 0.22900 0.28377 0.28513 Eigenvalues --- 0.28652 0.29517 0.30362 0.32947 0.34519 Eigenvalues --- 0.34627 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37260 0.66063 RFO step: Lambda=-6.08243778D-03 EMin= 2.29231729D-03 Quartic linear search produced a step of -0.22928. Iteration 1 RMS(Cart)= 0.07558857 RMS(Int)= 0.00254593 Iteration 2 RMS(Cart)= 0.00420524 RMS(Int)= 0.00043568 Iteration 3 RMS(Cart)= 0.00001226 RMS(Int)= 0.00043565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90388 -0.00476 0.00256 -0.02004 -0.01748 2.88639 R2 2.06723 0.00024 -0.00086 0.00193 0.00107 2.06829 R3 2.06149 0.00181 -0.00090 0.00669 0.00578 2.06727 R4 2.05763 0.00207 -0.00053 0.00678 0.00625 2.06388 R5 2.86820 -0.01378 0.01042 -0.06921 -0.05879 2.80941 R6 2.05034 -0.00030 -0.00429 0.01615 0.01186 2.06220 R7 2.06893 0.00151 -0.00109 0.00511 0.00402 2.07296 R8 2.82659 -0.01972 0.00667 -0.06224 -0.05558 2.77101 R9 2.87059 -0.01070 0.01042 -0.06205 -0.05162 2.81897 R10 2.89894 -0.00621 0.00099 -0.01745 -0.01645 2.88249 R11 2.05566 0.00302 -0.00047 0.00907 0.00860 2.06425 R12 2.08012 0.00142 -0.00349 0.01085 0.00736 2.08747 R13 2.06790 0.00045 -0.00124 0.00352 0.00229 2.07018 R14 2.05411 0.00455 0.00131 0.00656 0.00787 2.06199 R15 2.06423 0.00005 -0.00069 0.00154 0.00086 2.06508 R16 2.89603 -0.00207 0.00392 -0.01595 -0.01203 2.88400 R17 2.06858 0.00096 -0.00132 0.00478 0.00346 2.07204 R18 2.05817 0.00603 0.00092 0.01028 0.01120 2.06937 R19 2.06635 0.00054 -0.00048 0.00144 0.00096 2.06730 R20 2.06449 0.00035 -0.00143 0.00470 0.00327 2.06776 R21 2.06279 0.00029 -0.00124 0.00429 0.00304 2.06584 A1 1.88835 -0.00072 0.00376 -0.01130 -0.00756 1.88079 A2 1.94811 0.00055 -0.00554 0.01325 0.00776 1.95587 A3 1.96030 0.00128 -0.00699 0.01924 0.01229 1.97259 A4 1.88674 0.00004 0.00322 -0.00584 -0.00264 1.88411 A5 1.87831 -0.00024 0.00440 -0.00889 -0.00451 1.87381 A6 1.89933 -0.00098 0.00167 -0.00814 -0.00637 1.89296 A7 2.09105 -0.01265 -0.01582 -0.02572 -0.04127 2.04978 A8 1.86252 0.00252 0.00064 0.01010 0.01089 1.87341 A9 1.88595 0.00248 -0.00050 0.01034 0.01004 1.89599 A10 1.89435 0.00568 0.00462 0.01352 0.01830 1.91266 A11 1.84256 0.00545 0.00632 0.01766 0.02420 1.86676 A12 1.87860 -0.00304 0.00627 -0.02838 -0.02217 1.85643 A13 2.01061 -0.00637 -0.01342 0.01473 -0.00117 2.00944 A14 1.96743 0.01792 0.01472 0.03549 0.05028 2.01772 A15 1.91740 -0.00897 -0.01924 0.04555 0.02473 1.94212 A16 1.96371 -0.00936 -0.01261 -0.00108 -0.01327 1.95044 A17 1.87048 0.00163 0.00970 -0.00601 0.00346 1.87394 A18 1.95973 0.00366 -0.00819 0.01214 0.00458 1.96431 A19 1.83424 0.00655 0.01475 0.01397 0.02857 1.86281 A20 1.93601 0.00047 -0.00662 -0.00161 -0.00750 1.92850 A21 1.89269 -0.00253 0.00451 -0.01848 -0.01408 1.87861 A22 1.91211 0.00056 0.00013 0.00340 0.00355 1.91566 A23 1.97671 -0.00235 -0.01223 0.01481 0.00262 1.97933 A24 1.90676 0.00012 0.00099 -0.00188 -0.00086 1.90590 A25 1.88028 0.00086 0.00530 -0.00804 -0.00270 1.87758 A26 1.89692 0.00018 0.00261 -0.00157 0.00104 1.89796 A27 1.88944 0.00072 0.00356 -0.00738 -0.00378 1.88566 A28 2.08169 0.00436 0.00360 -0.02714 -0.02345 2.05825 A29 1.85611 0.00029 0.00027 0.02129 0.02165 1.87777 A30 1.89191 -0.00302 -0.00653 0.01124 0.00479 1.89670 A31 1.87934 -0.00145 -0.00284 0.01681 0.01407 1.89341 A32 1.85297 0.00116 0.00206 0.01349 0.01555 1.86852 A33 1.89621 -0.00185 0.00379 -0.03982 -0.03604 1.86017 A34 1.88409 -0.00102 0.00357 -0.01492 -0.01131 1.87278 A35 1.95057 0.00157 -0.00528 0.01862 0.01326 1.96383 A36 1.95507 0.00224 -0.00611 0.02370 0.01752 1.97259 A37 1.88680 -0.00082 0.00242 -0.01070 -0.00826 1.87855 A38 1.88466 -0.00108 0.00280 -0.01240 -0.00956 1.87510 A39 1.90027 -0.00108 0.00302 -0.00660 -0.00373 1.89654 D1 3.13871 0.00013 -0.00225 0.01854 0.01628 -3.12819 D2 -0.98576 0.00076 -0.00672 0.02694 0.02018 -0.96559 D3 1.03022 -0.00028 0.00065 0.00418 0.00488 1.03510 D4 -1.07066 0.00005 0.00073 0.01207 0.01282 -1.05784 D5 1.08805 0.00069 -0.00374 0.02047 0.01672 1.10477 D6 3.10403 -0.00036 0.00363 -0.00229 0.00142 3.10545 D7 1.06802 0.00012 -0.00584 0.02532 0.01945 1.08747 D8 -3.05646 0.00076 -0.01031 0.03373 0.02335 -3.03311 D9 -1.04048 -0.00029 -0.00293 0.01096 0.00805 -1.03243 D10 -0.06925 0.00029 0.01519 -0.11266 -0.09775 -0.16701 D11 2.15020 -0.00175 -0.01046 -0.00301 -0.01316 2.13704 D12 -2.21253 0.00142 0.02212 -0.11902 -0.09716 -2.30969 D13 0.00692 -0.00062 -0.00352 -0.00938 -0.01257 -0.00565 D14 2.06071 -0.00045 0.00905 -0.10145 -0.09275 1.96796 D15 -2.00303 -0.00250 -0.01659 0.00820 -0.00815 -2.01118 D16 -2.71969 0.00246 -0.05692 -0.00135 -0.05932 -2.77901 D17 -0.71203 0.00635 -0.04038 0.01132 -0.02990 -0.74194 D18 1.36454 0.00642 -0.03358 -0.00814 -0.04231 1.32222 D19 1.31898 -0.00906 -0.05111 -0.10348 -0.15398 1.16500 D20 -2.95655 -0.00517 -0.03458 -0.09080 -0.12457 -3.08112 D21 -0.87998 -0.00510 -0.02778 -0.11026 -0.13698 -1.01696 D22 -0.01937 0.00117 -0.00366 -0.03417 -0.03867 -0.05805 D23 2.10673 0.00250 -0.00475 -0.01254 -0.01821 2.08852 D24 -2.14036 -0.00101 -0.00342 -0.04229 -0.04663 -2.18699 D25 2.24862 -0.00039 -0.02621 0.05371 0.02844 2.27706 D26 -1.90846 0.00094 -0.02729 0.07533 0.04890 -1.85956 D27 0.12763 -0.00256 -0.02597 0.04559 0.02048 0.14811 D28 3.05765 0.00130 0.01756 -0.00640 0.01130 3.06896 D29 -1.12598 0.00123 0.01643 -0.00444 0.01212 -1.11386 D30 0.98146 0.00067 0.01370 -0.00538 0.00844 0.98990 D31 1.02817 0.00018 0.00402 -0.00700 -0.00301 1.02516 D32 3.12772 0.00011 0.00288 -0.00504 -0.00219 3.12553 D33 -1.04803 -0.00045 0.00015 -0.00598 -0.00587 -1.05390 D34 -1.01381 -0.00078 -0.00634 0.00770 0.00128 -1.01253 D35 1.08575 -0.00085 -0.00747 0.00966 0.00210 1.08784 D36 -3.09000 -0.00141 -0.01020 0.00872 -0.00159 -3.09159 D37 3.13461 0.00085 0.00133 0.01127 0.01261 -3.13596 D38 -1.07593 0.00012 0.00339 -0.00034 0.00302 -1.07291 D39 1.06194 0.00150 -0.00071 0.02204 0.02139 1.08333 D40 1.02011 -0.00142 0.00085 -0.01239 -0.01153 1.00857 D41 3.09275 -0.00215 0.00290 -0.02400 -0.02113 3.07162 D42 -1.05256 -0.00077 -0.00120 -0.00163 -0.00276 -1.05532 D43 -1.00826 0.00083 -0.00318 0.01878 0.01556 -0.99270 D44 1.06438 0.00010 -0.00112 0.00717 0.00597 1.07035 D45 -3.08093 0.00149 -0.00522 0.02955 0.02434 -3.05659 Item Value Threshold Converged? Maximum Force 0.019718 0.000450 NO RMS Force 0.004373 0.000300 NO Maximum Displacement 0.279278 0.001800 NO RMS Displacement 0.076497 0.001200 NO Predicted change in Energy=-3.716486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149013 -0.098874 -0.111270 2 6 0 0.056209 -0.080883 1.402188 3 7 0 1.438956 0.135417 1.903610 4 6 0 2.487174 0.089664 0.879231 5 6 0 3.858478 -0.190181 1.485773 6 1 0 4.602663 -0.290892 0.688181 7 1 0 4.202631 0.595448 2.160286 8 1 0 3.818257 -1.125943 2.048742 9 1 0 2.259357 -0.748471 0.216757 10 1 0 2.516744 1.005481 0.262269 11 6 0 1.619949 1.305226 2.811386 12 6 0 0.411828 2.200059 3.073767 13 1 0 0.737479 2.996553 3.749281 14 1 0 0.034350 2.672540 2.161862 15 1 0 -0.412426 1.673268 3.561792 16 1 0 1.986381 0.925258 3.772432 17 1 0 2.411201 1.944519 2.405935 18 1 0 -0.605147 0.684862 1.810979 19 1 0 -0.287364 -1.037865 1.813851 20 1 0 -1.215652 -0.253508 -0.301759 21 1 0 0.142970 0.847038 -0.576814 22 1 0 0.391180 -0.908999 -0.605938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527414 0.000000 3 N 2.576098 1.486674 0.000000 4 C 2.822431 2.492420 1.466358 0.000000 5 C 4.314959 3.804757 2.476830 1.525347 0.000000 6 H 4.822284 4.606968 3.415852 2.157920 1.095494 7 H 4.957707 4.269069 2.813433 2.199935 1.091156 8 H 4.632468 3.957675 2.696881 2.148777 1.092796 9 H 2.515915 2.589360 2.073593 1.092356 2.116430 10 H 2.909535 2.921272 2.147704 1.104643 2.174125 11 C 3.693595 2.520400 1.491733 2.441904 3.000750 12 C 3.967883 2.850146 2.585924 3.684673 4.484904 13 H 5.027066 3.929833 3.476301 4.443942 5.001937 14 H 3.589079 2.856382 2.911461 3.785859 4.824543 15 H 4.086716 2.821444 2.922698 4.255774 5.101265 16 H 4.548834 3.218064 2.101432 3.052806 3.158759 17 H 4.131159 3.264314 2.114341 2.403556 2.738293 18 H 2.125403 1.091269 2.118686 3.284032 4.560198 19 H 2.146377 1.096961 2.089217 3.137338 4.244314 20 H 1.094493 2.133276 3.473018 3.901720 5.380155 21 H 1.093954 2.187467 2.887643 2.861637 4.374367 22 H 1.092157 2.197852 2.913155 2.756129 4.112677 6 7 8 9 10 6 H 0.000000 7 H 1.764289 0.000000 8 H 1.778687 1.767306 0.000000 9 H 2.433660 3.059369 2.434918 0.000000 10 H 2.492597 2.571538 3.070568 1.773321 0.000000 11 C 3.994018 2.756440 3.365230 3.370255 2.718839 12 C 5.427610 4.216564 4.869982 4.502188 3.709745 13 H 5.925983 4.505273 5.420148 5.368430 4.391970 14 H 5.641201 4.657132 5.362763 4.520775 3.542572 15 H 6.104644 4.942131 5.293730 4.918587 4.462378 16 H 4.223335 2.760354 3.245659 3.939379 3.550910 17 H 3.570748 2.256004 3.396341 3.473867 2.342698 18 H 5.416093 4.821280 4.785609 3.577901 3.499643 19 H 5.073210 4.790384 4.113277 3.019974 3.800748 20 H 5.902048 6.011670 5.623721 3.548173 3.979191 21 H 4.773254 4.902638 4.928887 2.766676 2.522690 22 H 4.448977 4.943937 4.340420 2.047604 2.989488 11 12 13 14 15 11 C 0.000000 12 C 1.526147 0.000000 13 H 2.125791 1.093970 0.000000 14 H 2.192157 1.094211 1.766147 0.000000 15 H 2.197523 1.093193 1.763099 1.777065 0.000000 16 H 1.096474 2.143004 2.418792 3.075281 2.521539 17 H 1.095065 2.123392 2.390126 2.497801 3.063079 18 H 2.517284 2.219165 3.302056 2.117296 2.019760 19 H 3.181665 3.544066 4.590503 3.740550 3.228185 20 H 4.490206 4.479157 5.548742 4.024138 4.391430 21 H 3.724420 3.902523 4.867130 3.293114 4.256662 22 H 4.253325 4.817353 5.860136 4.540426 4.968285 16 17 18 19 20 16 H 0.000000 17 H 1.756894 0.000000 18 H 3.259004 3.322509 0.000000 19 H 3.586057 4.065394 1.751794 0.000000 20 H 5.314276 5.031599 2.391007 2.439823 0.000000 21 H 4.724428 3.904629 2.507496 3.074625 1.769946 22 H 5.007923 4.614589 3.061788 2.516427 1.761846 21 22 21 H 0.000000 22 H 1.773731 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 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 0.964623 2.162329 -0.311978 2 6 0 1.016481 0.904163 0.552501 3 7 0 -0.124528 -0.043589 0.452191 4 6 0 -1.277887 0.448488 -0.307961 5 6 0 -2.552679 -0.311725 0.043695 6 1 0 -3.404679 0.129203 -0.485255 7 1 0 -2.513023 -1.369856 -0.219760 8 1 0 -2.730397 -0.237220 1.119366 9 1 0 -1.441209 1.488369 -0.016045 10 1 0 -1.105177 0.430279 -1.398866 11 6 0 0.228555 -1.438242 0.057800 12 6 0 1.686962 -1.739087 -0.276363 13 1 0 1.747560 -2.797944 -0.544544 14 1 0 2.049279 -1.159494 -1.130820 15 1 0 2.361517 -1.575994 0.568296 16 1 0 -0.085737 -2.102357 0.871696 17 1 0 -0.365764 -1.715734 -0.819098 18 1 0 1.945953 0.384205 0.314607 19 1 0 1.091113 1.204812 1.604814 20 1 0 1.879550 2.733390 -0.125663 21 1 0 0.926070 1.926149 -1.379436 22 1 0 0.120304 2.811760 -0.070790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5740768 2.2063746 1.3202095 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2231080940 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 3.83D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.001992 -0.001583 0.019390 Ang= -2.24 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.348266803 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829904632D-01 E2= -0.1146344679D+00 alpha-beta T2 = 0.2386970925D+00 E2= -0.7289765963D+00 beta-beta T2 = 0.3829904632D-01 E2= -0.1146344679D+00 ANorm= 0.1146863194D+01 E2 = -0.9582455322D+00 EUMP2 = -0.29130651233485D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.53D-03 Max=3.15D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=9.38D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.92D-04 Max=1.41D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.55D-05 Max=4.01D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.38D-05 Max=1.66D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.02D-06 Max=5.39D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.05D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=3.24D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.59D-08 Max=6.01D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-08 Max=1.57D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.05D-09 Max=2.71D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.01D-10 Max=3.88D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-10 Max=1.60D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.48D-11 Max=6.53D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.002170313 0.000722970 -0.000529588 2 6 0.006374179 -0.004504932 0.002665600 3 7 -0.004838606 0.012115685 -0.003294336 4 6 -0.001623503 -0.004227449 0.006187666 5 6 0.000150437 -0.001259916 -0.001234995 6 1 0.000119189 -0.000087456 0.000511316 7 1 -0.000891839 0.001528837 0.000278302 8 1 0.000169813 -0.000039642 0.000139617 9 1 0.000994181 0.001611222 -0.001214866 10 1 0.001594123 0.000503549 -0.000307109 11 6 -0.000857065 -0.007880244 -0.003971304 12 6 0.001607483 0.001547922 0.002213155 13 1 -0.000810711 0.000964803 0.000447995 14 1 0.000673396 -0.000482076 0.000378608 15 1 0.000982385 0.000447616 0.000283806 16 1 0.000714774 0.001813137 0.001445387 17 1 0.001569165 0.001443062 -0.001000862 18 1 0.000079158 -0.003444981 -0.001296620 19 1 -0.002755389 -0.001148037 -0.001217093 20 1 -0.000248278 0.000256745 -0.001179782 21 1 0.000180918 -0.000317879 0.000419041 22 1 -0.001013497 0.000437066 0.000276062 ------------------------------------------------------------------- Cartesian Forces: Max 0.012115685 RMS 0.002636775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007941117 RMS 0.001902339 Search for a local minimum. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.33D-03 DEPred=-3.72D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 5.0454D-01 1.0676D+00 Trust test= 1.17D+00 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00230 0.00237 0.00237 0.00237 Eigenvalues --- 0.00342 0.01748 0.03388 0.03475 0.04421 Eigenvalues --- 0.05077 0.05125 0.05258 0.05279 0.05377 Eigenvalues --- 0.05623 0.05732 0.05773 0.05860 0.09081 Eigenvalues --- 0.10004 0.10102 0.12754 0.13322 0.13362 Eigenvalues --- 0.15523 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16046 0.16647 0.19170 Eigenvalues --- 0.20007 0.21903 0.22834 0.27358 0.28515 Eigenvalues --- 0.28605 0.28955 0.30282 0.32667 0.34544 Eigenvalues --- 0.34587 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34882 0.36180 0.70393 RFO step: Lambda=-3.90815554D-03 EMin= 2.02816175D-03 Quartic linear search produced a step of 0.22985. Iteration 1 RMS(Cart)= 0.11374474 RMS(Int)= 0.00908509 Iteration 2 RMS(Cart)= 0.02094233 RMS(Int)= 0.00043687 Iteration 3 RMS(Cart)= 0.00025399 RMS(Int)= 0.00040946 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00040946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88639 0.00143 -0.00402 0.00255 -0.00147 2.88493 R2 2.06829 0.00041 0.00025 0.00102 0.00127 2.06956 R3 2.06727 -0.00040 0.00133 -0.00016 0.00116 2.06844 R4 2.06388 -0.00095 0.00144 -0.00162 -0.00018 2.06370 R5 2.80941 0.00104 -0.01351 -0.01169 -0.02520 2.78420 R6 2.06220 -0.00295 0.00273 -0.00274 -0.00001 2.06219 R7 2.07296 0.00141 0.00093 0.00454 0.00547 2.07842 R8 2.77101 -0.00262 -0.01278 -0.01393 -0.02670 2.74431 R9 2.81897 -0.00134 -0.01187 -0.02038 -0.03225 2.78672 R10 2.88249 -0.00055 -0.00378 -0.00282 -0.00660 2.87589 R11 2.06425 -0.00071 0.00198 -0.00029 0.00168 2.06594 R12 2.08747 0.00063 0.00169 0.00273 0.00442 2.09189 R13 2.07018 -0.00028 0.00053 -0.00090 -0.00037 2.06981 R14 2.06199 0.00099 0.00181 0.00377 0.00558 2.06757 R15 2.06508 0.00010 0.00020 0.00032 0.00052 2.06560 R16 2.88400 0.00008 -0.00276 -0.00228 -0.00504 2.87896 R17 2.07204 0.00088 0.00079 0.00302 0.00381 2.07585 R18 2.06937 0.00235 0.00257 0.00827 0.01084 2.08022 R19 2.06730 0.00074 0.00022 0.00187 0.00209 2.06940 R20 2.06776 -0.00076 0.00075 -0.00158 -0.00083 2.06693 R21 2.06584 -0.00083 0.00070 -0.00174 -0.00104 2.06480 A1 1.88079 0.00165 -0.00174 0.01346 0.01172 1.89251 A2 1.95587 -0.00076 0.00178 -0.00765 -0.00587 1.94999 A3 1.97259 0.00021 0.00283 -0.00074 0.00206 1.97465 A4 1.88411 -0.00047 -0.00061 -0.00078 -0.00136 1.88275 A5 1.87381 -0.00083 -0.00104 -0.00184 -0.00290 1.87090 A6 1.89296 0.00016 -0.00147 -0.00212 -0.00362 1.88935 A7 2.04978 0.00220 -0.00949 -0.00880 -0.01844 2.03134 A8 1.87341 -0.00204 0.00250 -0.01867 -0.01641 1.85700 A9 1.89599 -0.00174 0.00231 0.00185 0.00420 1.90019 A10 1.91266 0.00014 0.00421 -0.00534 -0.00157 1.91109 A11 1.86676 0.00154 0.00556 0.04224 0.04782 1.91458 A12 1.85643 -0.00032 -0.00510 -0.01178 -0.01700 1.83943 A13 2.00944 0.00202 -0.00027 0.02160 0.01922 2.02867 A14 2.01772 0.00794 0.01156 0.04364 0.05416 2.07188 A15 1.94212 -0.00787 0.00568 -0.00940 -0.00631 1.93581 A16 1.95044 -0.00246 -0.00305 -0.00988 -0.01305 1.93739 A17 1.87394 0.00176 0.00080 0.02186 0.02264 1.89659 A18 1.96431 0.00150 0.00105 0.00435 0.00510 1.96941 A19 1.86281 0.00072 0.00657 0.01073 0.01736 1.88017 A20 1.92850 -0.00069 -0.00172 -0.01588 -0.01766 1.91085 A21 1.87861 -0.00072 -0.00324 -0.00951 -0.01270 1.86591 A22 1.91566 0.00103 0.00082 0.00826 0.00906 1.92472 A23 1.97933 -0.00244 0.00060 -0.01904 -0.01843 1.96090 A24 1.90590 0.00060 -0.00020 0.00477 0.00454 1.91043 A25 1.87758 0.00052 -0.00062 0.00207 0.00148 1.87907 A26 1.89796 -0.00037 0.00024 0.00152 0.00169 1.89965 A27 1.88566 0.00070 -0.00087 0.00292 0.00204 1.88770 A28 2.05825 0.00706 -0.00539 -0.00184 -0.00725 2.05100 A29 1.87777 -0.00020 0.00498 0.02702 0.03204 1.90981 A30 1.89670 -0.00274 0.00110 -0.00758 -0.00647 1.89023 A31 1.89341 -0.00349 0.00323 -0.00809 -0.00489 1.88852 A32 1.86852 -0.00170 0.00357 -0.00314 0.00037 1.86890 A33 1.86017 0.00057 -0.00828 -0.00749 -0.01577 1.84441 A34 1.87278 0.00170 -0.00260 0.01527 0.01268 1.88546 A35 1.96383 -0.00086 0.00305 -0.00853 -0.00551 1.95831 A36 1.97259 -0.00032 0.00403 -0.00474 -0.00076 1.97183 A37 1.87855 -0.00039 -0.00190 0.00183 -0.00005 1.87850 A38 1.87510 -0.00076 -0.00220 -0.00181 -0.00400 1.87110 A39 1.89654 0.00062 -0.00086 -0.00120 -0.00214 1.89440 D1 -3.12819 0.00099 0.00374 0.06304 0.06667 -3.06152 D2 -0.96559 0.00107 0.00464 0.03390 0.03864 -0.92694 D3 1.03510 -0.00121 0.00112 0.01148 0.01264 1.04773 D4 -1.05784 0.00102 0.00295 0.06617 0.06898 -0.98885 D5 1.10477 0.00110 0.00384 0.03703 0.04095 1.14572 D6 3.10545 -0.00118 0.00033 0.01461 0.01494 3.12040 D7 1.08747 0.00080 0.00447 0.05691 0.06126 1.14873 D8 -3.03311 0.00089 0.00537 0.02777 0.03323 -2.99988 D9 -1.03243 -0.00140 0.00185 0.00535 0.00722 -1.02521 D10 -0.16701 -0.00087 -0.02247 -0.24522 -0.26837 -0.43538 D11 2.13704 -0.00236 -0.00302 -0.19020 -0.19254 1.94449 D12 -2.30969 0.00011 -0.02233 -0.20868 -0.23165 -2.54134 D13 -0.00565 -0.00138 -0.00289 -0.15366 -0.15582 -0.16147 D14 1.96796 -0.00041 -0.02132 -0.21473 -0.23677 1.73119 D15 -2.01118 -0.00190 -0.00187 -0.15971 -0.16095 -2.17213 D16 -2.77901 0.00228 -0.01363 0.12485 0.11067 -2.66834 D17 -0.74194 0.00286 -0.00687 0.14558 0.13817 -0.60377 D18 1.32222 0.00397 -0.00973 0.15040 0.14022 1.46244 D19 1.16500 -0.00344 -0.03539 0.04814 0.01324 1.17823 D20 -3.08112 -0.00286 -0.02863 0.06888 0.04073 -3.04038 D21 -1.01696 -0.00175 -0.03148 0.07370 0.04279 -0.97417 D22 -0.05805 -0.00080 -0.00889 0.05776 0.04861 -0.00943 D23 2.08852 -0.00056 -0.00419 0.06820 0.06382 2.15234 D24 -2.18699 -0.00138 -0.01072 0.06966 0.05865 -2.12835 D25 2.27706 0.00198 0.00654 0.12384 0.13062 2.40769 D26 -1.85956 0.00223 0.01124 0.13429 0.14583 -1.71373 D27 0.14811 0.00140 0.00471 0.13574 0.14066 0.28877 D28 3.06896 0.00075 0.00260 0.00716 0.00970 3.07865 D29 -1.11386 0.00052 0.00279 0.00294 0.00563 -1.10822 D30 0.98990 0.00023 0.00194 -0.00252 -0.00068 0.98921 D31 1.02516 -0.00047 -0.00069 -0.02029 -0.02098 1.00418 D32 3.12553 -0.00070 -0.00050 -0.02451 -0.02505 3.10049 D33 -1.05390 -0.00099 -0.00135 -0.02997 -0.03136 -1.08526 D34 -1.01253 0.00034 0.00029 -0.00676 -0.00632 -1.01886 D35 1.08784 0.00011 0.00048 -0.01097 -0.01039 1.07745 D36 -3.09159 -0.00019 -0.00037 -0.01644 -0.01671 -3.10830 D37 -3.13596 0.00078 0.00290 0.03585 0.03875 -3.09722 D38 -1.07291 0.00088 0.00069 0.04292 0.04357 -1.02934 D39 1.08333 0.00079 0.00492 0.03092 0.03585 1.11918 D40 1.00857 -0.00121 -0.00265 0.00756 0.00494 1.01351 D41 3.07162 -0.00110 -0.00486 0.01462 0.00977 3.08139 D42 -1.05532 -0.00120 -0.00063 0.00262 0.00204 -1.05328 D43 -0.99270 0.00071 0.00358 0.02184 0.02541 -0.96729 D44 1.07035 0.00082 0.00137 0.02890 0.03023 1.10059 D45 -3.05659 0.00072 0.00559 0.01691 0.02251 -3.03408 Item Value Threshold Converged? Maximum Force 0.007941 0.000450 NO RMS Force 0.001902 0.000300 NO Maximum Displacement 0.393449 0.001800 NO RMS Displacement 0.124918 0.001200 NO Predicted change in Energy=-2.990872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175362 -0.000022 -0.087869 2 6 0 0.084945 -0.159949 1.407886 3 7 0 1.443760 0.166390 1.874625 4 6 0 2.504870 0.055445 0.889383 5 6 0 3.839323 -0.245159 1.556400 6 1 0 4.617924 -0.389637 0.799708 7 1 0 4.165229 0.563069 2.217937 8 1 0 3.751600 -1.157898 2.151390 9 1 0 2.273544 -0.775860 0.218107 10 1 0 2.602563 0.960405 0.259377 11 6 0 1.634609 1.358193 2.721873 12 6 0 0.402575 2.190938 3.052958 13 1 0 0.725690 3.053634 3.645026 14 1 0 -0.092251 2.572013 2.155033 15 1 0 -0.332602 1.646168 3.650128 16 1 0 2.112858 1.062718 3.665619 17 1 0 2.351838 2.026769 2.221517 18 1 0 -0.638299 0.479586 1.916575 19 1 0 -0.172832 -1.186749 1.706072 20 1 0 -1.236246 -0.194826 -0.277506 21 1 0 0.046417 1.015283 -0.431457 22 1 0 0.396051 -0.700795 -0.700243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526637 0.000000 3 N 2.549634 1.473337 0.000000 4 C 2.853374 2.484205 1.452227 0.000000 5 C 4.345275 3.758281 2.451400 1.521854 0.000000 6 H 4.890316 4.579360 3.397047 2.161282 1.095297 7 H 4.947176 4.222281 2.771572 2.186214 1.094111 8 H 4.666475 3.872087 2.675156 2.149232 1.093069 9 H 2.587023 2.566103 2.078564 1.093248 2.127049 10 H 2.959708 2.985410 2.140634 1.106981 2.159914 11 C 3.607686 2.536292 1.474669 2.410918 2.964765 12 C 3.872868 2.886836 2.563460 3.696083 4.470513 13 H 4.906243 3.967678 3.462099 4.443894 4.993907 14 H 3.413632 2.837824 2.867923 3.831452 4.873612 15 H 4.087455 2.909305 2.915067 4.266539 5.036445 16 H 4.522614 3.271805 2.111576 2.979221 3.023248 17 H 3.978428 3.253081 2.099036 2.384139 2.795828 18 H 2.112375 1.091262 2.105902 3.333846 4.550174 19 H 2.150941 1.099854 2.114891 3.062696 4.123879 20 H 1.095165 2.141801 3.456094 3.926858 5.396958 21 H 1.094570 2.183080 2.826872 2.951254 4.463903 22 H 1.092061 2.198524 2.911984 2.746985 4.142000 6 7 8 9 10 6 H 0.000000 7 H 1.767471 0.000000 8 H 1.779828 1.771226 0.000000 9 H 2.446129 3.061131 2.463369 0.000000 10 H 2.485207 2.536880 3.063855 1.767647 0.000000 11 C 3.955983 2.700040 3.337337 3.351308 2.675642 12 C 5.431912 4.183872 4.821150 4.509855 3.762745 13 H 5.924647 4.479948 5.396673 5.366997 4.400782 14 H 5.726607 4.708073 5.356066 4.533974 3.667808 15 H 6.064413 4.843011 5.175877 4.943378 4.536812 16 H 4.074081 2.560793 3.147935 3.910438 3.442784 17 H 3.604956 2.330412 3.479419 3.445941 2.247218 18 H 5.443421 4.813697 4.691237 3.597189 3.671605 19 H 4.940468 4.705597 3.949722 2.892684 3.795525 20 H 5.955641 5.998132 5.630778 3.591916 4.044659 21 H 4.938446 4.918171 5.012205 2.930908 2.648424 22 H 4.491201 4.931514 4.427241 2.091406 2.923894 11 12 13 14 15 11 C 0.000000 12 C 1.523479 0.000000 13 H 2.133744 1.095077 0.000000 14 H 2.185569 1.093773 1.766654 0.000000 15 H 2.194198 1.092645 1.760957 1.774899 0.000000 16 H 1.098492 2.138528 2.426604 3.069585 2.514146 17 H 1.100803 2.125528 2.392737 2.505051 3.064638 18 H 2.566431 2.302935 3.387291 2.175611 2.111770 19 H 3.282594 3.681571 4.748446 3.786337 3.439521 20 H 4.432827 4.412437 5.457834 3.857638 4.430818 21 H 3.547313 3.694612 4.608037 3.022014 4.147410 22 H 4.181428 4.738003 5.752023 4.370619 4.996489 16 17 18 19 20 16 H 0.000000 17 H 1.752695 0.000000 18 H 3.311807 3.380486 0.000000 19 H 3.758231 4.119021 1.742884 0.000000 20 H 5.324111 4.904585 2.371996 2.459541 0.000000 21 H 4.588950 3.657368 2.503810 3.076694 1.770110 22 H 5.011802 4.449875 3.051379 2.519946 1.760427 21 22 21 H 0.000000 22 H 1.771839 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152943 2.032207 -0.360515 2 6 0 1.001629 0.881778 0.631572 3 7 0 -0.134925 -0.029096 0.409589 4 6 0 -1.267509 0.521934 -0.313310 5 6 0 -2.557892 -0.186746 0.072339 6 1 0 -3.411944 0.279469 -0.430568 7 1 0 -2.548867 -1.245900 -0.201871 8 1 0 -2.703124 -0.115998 1.153404 9 1 0 -1.374060 1.576491 -0.045453 10 1 0 -1.137519 0.480316 -1.411844 11 6 0 0.139720 -1.413326 -0.018344 12 6 0 1.596429 -1.812523 -0.217412 13 1 0 1.618419 -2.847173 -0.575477 14 1 0 2.096365 -1.191991 -0.966640 15 1 0 2.178303 -1.777891 0.706762 16 1 0 -0.313330 -2.113443 0.696684 17 1 0 -0.377082 -1.588581 -0.974361 18 1 0 1.934331 0.316627 0.592558 19 1 0 0.952658 1.294322 1.649948 20 1 0 2.075976 2.572818 -0.125706 21 1 0 1.227935 1.671260 -1.391135 22 1 0 0.334498 2.753409 -0.309407 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6381214 2.1886849 1.3384615 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4022064212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 3.88D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 0.004242 0.008591 0.028647 Ang= 3.46 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.352833745 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3820052808D-01 E2= -0.1146707631D+00 alpha-beta T2 = 0.2378829325D+00 E2= -0.7282317799D+00 beta-beta T2 = 0.3820052808D-01 E2= -0.1146707631D+00 ANorm= 0.1146422256D+01 E2 = -0.9575733061D+00 EUMP2 = -0.29131040705075D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.54D-03 Max=3.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=1.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.93D-04 Max=1.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.26D-05 Max=3.45D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-05 Max=1.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.62D-06 Max=4.86D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.40D-07 Max=8.88D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.52D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.88D-08 Max=5.68D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-08 Max=1.57D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.12D-09 Max=3.19D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.07D-10 Max=4.28D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.08D-10 Max=1.77D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.18D-11 Max=5.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.003642451 0.000728657 -0.002928054 2 6 0.002155580 0.001626360 -0.000712751 3 7 -0.007682302 0.004126142 0.002180774 4 6 0.002264607 -0.005377572 0.000949476 5 6 0.003240838 -0.000518840 0.000024750 6 1 0.000319972 0.000006269 0.000363068 7 1 -0.000574964 -0.000506941 -0.000791020 8 1 0.000216182 0.000158805 -0.000000523 9 1 0.000447853 -0.000052038 0.000348901 10 1 -0.000675645 0.000205895 0.000227252 11 6 0.000537271 0.000296990 -0.002470462 12 6 -0.000353184 0.001937860 0.001590208 13 1 -0.000400730 -0.000105437 -0.000079241 14 1 0.000559552 -0.000145009 0.000123668 15 1 0.000346405 -0.000692541 -0.000097811 16 1 -0.000113786 -0.000428243 0.000206009 17 1 -0.000598760 0.001079971 -0.000264531 18 1 0.001751215 -0.001860322 0.002311412 19 1 0.002315462 -0.000816401 -0.001151470 20 1 -0.000100956 0.000119746 -0.001026866 21 1 0.000173708 -0.000194695 0.000769822 22 1 -0.000185869 0.000411345 0.000427388 ------------------------------------------------------------------- Cartesian Forces: Max 0.007682302 RMS 0.001724578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005093449 RMS 0.001256789 Search for a local minimum. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.89D-03 DEPred=-2.99D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 8.4853D-01 1.9713D+00 Trust test= 1.30D+00 RLast= 6.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00018 0.00230 0.00237 0.00237 0.00243 Eigenvalues --- 0.00548 0.01606 0.03446 0.03880 0.04483 Eigenvalues --- 0.05123 0.05160 0.05304 0.05370 0.05401 Eigenvalues --- 0.05596 0.05665 0.05707 0.05983 0.09066 Eigenvalues --- 0.09988 0.11050 0.12696 0.13257 0.13740 Eigenvalues --- 0.15532 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16052 0.16407 0.20033 Eigenvalues --- 0.20913 0.21866 0.23805 0.27647 0.28507 Eigenvalues --- 0.28566 0.29446 0.31299 0.34420 0.34515 Eigenvalues --- 0.34641 0.34793 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35167 0.48595 0.84687 RFO step: Lambda=-3.57115634D-03 EMin= 1.77943514D-04 Quartic linear search produced a step of 0.88006. Iteration 1 RMS(Cart)= 0.13490026 RMS(Int)= 0.05347977 Iteration 2 RMS(Cart)= 0.11802366 RMS(Int)= 0.00935414 Iteration 3 RMS(Cart)= 0.02018336 RMS(Int)= 0.00148253 Iteration 4 RMS(Cart)= 0.00025255 RMS(Int)= 0.00147570 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00147570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88493 0.00345 -0.00129 0.00623 0.00494 2.88986 R2 2.06956 0.00025 0.00112 0.00191 0.00302 2.07258 R3 2.06844 -0.00039 0.00103 0.00077 0.00180 2.07024 R4 2.06370 -0.00060 -0.00016 -0.00091 -0.00107 2.06262 R5 2.78420 -0.00155 -0.02218 -0.03322 -0.05540 2.72881 R6 2.06219 -0.00117 -0.00001 0.00117 0.00116 2.06334 R7 2.07842 -0.00009 0.00481 0.00481 0.00962 2.08804 R8 2.74431 0.00353 -0.02350 -0.01679 -0.04029 2.70402 R9 2.78672 0.00100 -0.02838 -0.03282 -0.06120 2.72552 R10 2.87589 0.00280 -0.00581 0.00160 -0.00420 2.87168 R11 2.06594 -0.00027 0.00148 0.00147 0.00295 2.06889 R12 2.09189 -0.00002 0.00389 0.00532 0.00921 2.10110 R13 2.06981 -0.00002 -0.00033 0.00016 -0.00017 2.06964 R14 2.06757 -0.00102 0.00491 0.00187 0.00679 2.07436 R15 2.06560 -0.00015 0.00045 0.00040 0.00085 2.06645 R16 2.87896 0.00075 -0.00444 -0.00453 -0.00897 2.86999 R17 2.07585 0.00024 0.00336 0.00432 0.00768 2.08353 R18 2.08022 0.00039 0.00954 0.00953 0.01907 2.09929 R19 2.06940 -0.00024 0.00184 0.00127 0.00311 2.07250 R20 2.06693 -0.00041 -0.00073 -0.00074 -0.00146 2.06547 R21 2.06480 0.00006 -0.00091 0.00005 -0.00086 2.06393 A1 1.89251 0.00173 0.01031 0.01758 0.02783 1.92034 A2 1.94999 -0.00128 -0.00517 -0.00984 -0.01498 1.93502 A3 1.97465 -0.00022 0.00181 0.00283 0.00450 1.97915 A4 1.88275 -0.00017 -0.00120 -0.00228 -0.00336 1.87938 A5 1.87090 -0.00050 -0.00256 -0.00421 -0.00699 1.86391 A6 1.88935 0.00047 -0.00318 -0.00409 -0.00733 1.88202 A7 2.03134 0.00509 -0.01623 0.00396 -0.01318 2.01816 A8 1.85700 -0.00044 -0.01444 -0.00523 -0.02042 1.83659 A9 1.90019 -0.00040 0.00370 0.00727 0.01022 1.91041 A10 1.91109 -0.00257 -0.00138 -0.01569 -0.01781 1.89328 A11 1.91458 -0.00276 0.04208 0.02140 0.06328 1.97786 A12 1.83943 0.00079 -0.01496 -0.01467 -0.02936 1.81006 A13 2.02867 0.00095 0.01692 0.02746 0.03674 2.06541 A14 2.07188 -0.00108 0.04767 0.02888 0.07111 2.14299 A15 1.93581 0.00102 -0.00556 0.01600 0.00112 1.93693 A16 1.93739 0.00308 -0.01148 0.00669 -0.00514 1.93226 A17 1.89659 -0.00054 0.01993 0.01147 0.03114 1.92773 A18 1.96941 -0.00154 0.00448 0.00100 0.00502 1.97443 A19 1.88017 -0.00104 0.01528 0.00388 0.01897 1.89914 A20 1.91085 -0.00058 -0.01554 -0.01062 -0.02621 1.88463 A21 1.86591 0.00053 -0.01118 -0.01272 -0.02380 1.84212 A22 1.92472 0.00076 0.00797 0.01103 0.01894 1.94366 A23 1.96090 -0.00080 -0.01622 -0.01368 -0.02983 1.93107 A24 1.91043 0.00035 0.00399 0.00503 0.00886 1.91929 A25 1.87907 -0.00010 0.00130 -0.00211 -0.00065 1.87842 A26 1.89965 -0.00034 0.00149 -0.00060 0.00060 1.90025 A27 1.88770 0.00012 0.00179 0.00030 0.00207 1.88977 A28 2.05100 0.00159 -0.00638 -0.01395 -0.02031 2.03068 A29 1.90981 -0.00083 0.02820 0.02042 0.04866 1.95847 A30 1.89023 0.00029 -0.00569 0.00852 0.00272 1.89295 A31 1.88852 -0.00075 -0.00431 -0.00812 -0.01238 1.87614 A32 1.86890 -0.00092 0.00033 0.00212 0.00234 1.87123 A33 1.84441 0.00055 -0.01387 -0.00929 -0.02334 1.82106 A34 1.88546 0.00078 0.01116 0.01352 0.02469 1.91015 A35 1.95831 -0.00043 -0.00485 -0.00502 -0.00992 1.94839 A36 1.97183 -0.00109 -0.00067 -0.00389 -0.00463 1.96720 A37 1.87850 -0.00007 -0.00004 -0.00011 -0.00012 1.87838 A38 1.87110 0.00020 -0.00352 -0.00240 -0.00595 1.86516 A39 1.89440 0.00067 -0.00188 -0.00173 -0.00372 1.89068 D1 -3.06152 0.00012 0.05868 0.00526 0.06378 -2.99774 D2 -0.92694 -0.00019 0.03401 -0.01652 0.01776 -0.90918 D3 1.04773 0.00032 0.01112 -0.03268 -0.02141 1.02632 D4 -0.98885 0.00024 0.06071 0.00776 0.06818 -0.92067 D5 1.14572 -0.00006 0.03604 -0.01402 0.02216 1.16788 D6 3.12040 0.00044 0.01315 -0.03018 -0.01701 3.10339 D7 1.14873 -0.00028 0.05392 -0.00300 0.05062 1.19935 D8 -2.99988 -0.00059 0.02925 -0.02478 0.00460 -2.99528 D9 -1.02521 -0.00008 0.00636 -0.04095 -0.03457 -1.05978 D10 -0.43538 -0.00327 -0.23618 -0.29585 -0.53456 -0.96993 D11 1.94449 -0.00167 -0.16945 -0.19513 -0.36241 1.58209 D12 -2.54134 -0.00426 -0.20386 -0.27939 -0.48586 -3.02720 D13 -0.16147 -0.00266 -0.13713 -0.17868 -0.31371 -0.47518 D14 1.73119 -0.00222 -0.20838 -0.26494 -0.47523 1.25595 D15 -2.17213 -0.00061 -0.14165 -0.16422 -0.30308 -2.47521 D16 -2.66834 0.00008 0.09740 -0.02208 0.07358 -2.59475 D17 -0.60377 0.00029 0.12159 -0.00630 0.11375 -0.49002 D18 1.46244 -0.00035 0.12340 -0.01395 0.10794 1.57038 D19 1.17823 -0.00051 0.01165 -0.12018 -0.10707 1.07116 D20 -3.04038 -0.00030 0.03585 -0.10440 -0.06691 -3.10729 D21 -0.97417 -0.00094 0.03765 -0.11205 -0.07271 -1.04688 D22 -0.00943 0.00004 0.04278 -0.00880 0.03372 0.02429 D23 2.15234 -0.00047 0.05616 -0.01308 0.04272 2.19506 D24 -2.12835 -0.00010 0.05161 -0.00871 0.04261 -2.08574 D25 2.40769 0.00159 0.11496 0.09122 0.20653 2.61421 D26 -1.71373 0.00108 0.12834 0.08695 0.21553 -1.49820 D27 0.28877 0.00146 0.12379 0.09131 0.21541 0.50418 D28 3.07865 0.00036 0.00853 0.01365 0.02219 3.10085 D29 -1.10822 0.00022 0.00496 0.00947 0.01428 -1.09395 D30 0.98921 0.00009 -0.00060 0.00441 0.00364 0.99285 D31 1.00418 -0.00012 -0.01846 -0.00655 -0.02498 0.97919 D32 3.10049 -0.00025 -0.02204 -0.01073 -0.03290 3.06759 D33 -1.08526 -0.00038 -0.02760 -0.01579 -0.04354 -1.12880 D34 -1.01886 0.00013 -0.00557 0.01199 0.00673 -1.01212 D35 1.07745 -0.00001 -0.00914 0.00782 -0.00118 1.07627 D36 -3.10830 -0.00014 -0.01470 0.00276 -0.01183 -3.12012 D37 -3.09722 -0.00053 0.03410 -0.01952 0.01458 -3.08264 D38 -1.02934 -0.00037 0.03835 -0.01396 0.02433 -1.00501 D39 1.11918 -0.00064 0.03155 -0.02311 0.00844 1.12762 D40 1.01351 0.00003 0.00435 -0.02972 -0.02532 0.98819 D41 3.08139 0.00019 0.00860 -0.02416 -0.01557 3.06582 D42 -1.05328 -0.00008 0.00179 -0.03331 -0.03146 -1.08474 D43 -0.96729 0.00020 0.02236 -0.01615 0.00621 -0.96108 D44 1.10059 0.00036 0.02661 -0.01059 0.01596 1.11655 D45 -3.03408 0.00009 0.01981 -0.01974 0.00007 -3.03401 Item Value Threshold Converged? Maximum Force 0.005093 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.964801 0.001800 NO RMS Displacement 0.245304 0.001200 NO Predicted change in Energy=-6.712562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321884 0.226812 0.006061 2 6 0 0.151902 -0.276814 1.370060 3 7 0 1.458916 0.176700 1.783872 4 6 0 2.569759 -0.070501 0.916453 5 6 0 3.845501 -0.264570 1.719007 6 1 0 4.695295 -0.495354 1.067801 7 1 0 4.093262 0.646889 2.278302 8 1 0 3.715977 -1.081362 2.434452 9 1 0 2.392182 -0.966882 0.313478 10 1 0 2.744851 0.749745 0.186551 11 6 0 1.660900 1.381199 2.551049 12 6 0 0.410416 2.150350 2.939952 13 1 0 0.695971 3.070629 3.463730 14 1 0 -0.175474 2.436966 2.062894 15 1 0 -0.236913 1.588391 3.616738 16 1 0 2.236590 1.196494 3.473054 17 1 0 2.300890 2.071073 1.960644 18 1 0 -0.585456 0.094274 2.084752 19 1 0 0.034127 -1.374402 1.418387 20 1 0 -1.371810 -0.048142 -0.151882 21 1 0 -0.251328 1.318468 -0.052902 22 1 0 0.242532 -0.190244 -0.829915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529250 0.000000 3 N 2.516817 1.444023 0.000000 4 C 3.046113 2.468675 1.430907 0.000000 5 C 4.532410 3.710066 2.427904 1.519630 0.000000 6 H 5.178889 4.558678 3.382094 2.172857 1.095208 7 H 4.983277 4.148789 2.721271 2.165720 1.097703 8 H 4.890063 3.805635 2.664639 2.154060 1.093520 9 H 2.980866 2.571267 2.083465 1.094811 2.140302 10 H 3.116231 3.029505 2.129189 1.111853 2.142123 11 C 3.426515 2.533933 1.442281 2.367565 2.858904 12 C 3.583849 2.902157 2.516181 3.699931 4.372912 13 H 4.591166 3.985579 3.432030 4.457174 4.907866 14 H 3.022710 2.819893 2.803191 3.890761 4.856418 15 H 3.859806 2.945798 2.868467 4.233305 4.868363 16 H 4.416572 3.307438 2.120871 2.872714 2.792845 17 H 3.755081 3.237208 2.080581 2.397700 2.810594 18 H 2.099522 1.091873 2.068037 3.368598 4.460484 19 H 2.164554 1.104945 2.137643 2.895086 3.981039 20 H 1.096764 2.165710 3.436672 4.083847 5.546838 21 H 1.095522 2.175395 2.757228 3.290504 4.735999 22 H 1.091493 2.203543 2.906221 2.912065 4.414059 6 7 8 9 10 6 H 0.000000 7 H 1.769879 0.000000 8 H 1.780507 1.775831 0.000000 9 H 2.468942 3.059161 2.502813 0.000000 10 H 2.476107 2.490826 3.057630 1.757069 0.000000 11 C 3.863810 2.555384 3.209539 3.324904 2.676665 12 C 5.372605 4.032559 4.650400 4.532427 3.872015 13 H 5.869523 4.338357 5.236304 5.394693 4.508250 14 H 5.771750 4.633884 5.259284 4.608632 3.859491 15 H 5.930071 4.629066 4.914338 4.934885 4.621734 16 H 3.833121 2.275243 2.907904 3.832405 3.355446 17 H 3.621725 2.311234 3.487809 3.456973 2.256195 18 H 5.410007 4.715214 4.472888 3.623505 3.888927 19 H 4.756271 4.615370 3.830702 2.635776 3.657518 20 H 6.204627 6.021285 5.800194 3.902343 4.206906 21 H 5.386558 4.976042 5.261713 3.513574 3.059064 22 H 4.849899 5.018956 4.849227 2.555681 2.859787 11 12 13 14 15 11 C 0.000000 12 C 1.518732 0.000000 13 H 2.149011 1.096722 0.000000 14 H 2.173754 1.092998 1.767283 0.000000 15 H 2.186393 1.092187 1.758043 1.771521 0.000000 16 H 1.102555 2.128133 2.426103 3.057020 2.508475 17 H 1.110897 2.130545 2.415397 2.505336 3.068562 18 H 2.630537 2.439380 3.521694 2.378396 2.168144 19 H 3.394502 3.857541 4.937587 3.871155 3.699236 20 H 4.306528 4.191555 5.203375 3.537261 4.262479 21 H 3.231271 3.176021 4.041553 2.394449 3.679582 22 H 3.989000 4.440547 5.410572 3.930051 4.813121 16 17 18 19 20 16 H 0.000000 17 H 1.748258 0.000000 18 H 3.332599 3.500590 0.000000 19 H 3.960051 4.159754 1.727696 0.000000 20 H 5.264013 4.737359 2.375115 2.490256 0.000000 21 H 4.317057 3.336855 2.485932 3.081838 1.770000 22 H 4.941139 4.139760 3.043321 2.549613 1.756708 21 22 21 H 0.000000 22 H 1.767444 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675530 1.600960 -0.423688 2 6 0 1.008920 0.820036 0.709623 3 7 0 -0.160344 0.057768 0.339527 4 6 0 -1.244272 0.742310 -0.296081 5 6 0 -2.572202 0.096955 0.063630 6 1 0 -3.412812 0.637575 -0.384237 7 1 0 -2.610733 -0.937900 -0.300436 8 1 0 -2.698695 0.083314 1.149724 9 1 0 -1.267016 1.792471 0.012557 10 1 0 -1.160006 0.759277 -1.404607 11 6 0 -0.091897 -1.316011 -0.094317 12 6 0 1.288708 -1.948519 -0.114593 13 1 0 1.218066 -2.966411 -0.516722 14 1 0 1.979156 -1.388645 -0.750570 15 1 0 1.729372 -2.031138 0.881330 16 1 0 -0.749048 -1.973549 0.498494 17 1 0 -0.497806 -1.379539 -1.126448 18 1 0 1.773249 0.128370 1.069605 19 1 0 0.838508 1.492649 1.569539 20 1 0 2.627401 2.023358 -0.079577 21 1 0 1.890608 0.945968 -1.275096 22 1 0 1.073438 2.435437 -0.787681 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8893292 2.0898346 1.3688518 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6695713220 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 3.81D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996508 0.014621 0.018305 0.080138 Ang= 9.58 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.356125359 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0011 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3809253377D-01 E2= -0.1148785206D+00 alpha-beta T2 = 0.2367818012D+00 E2= -0.7274425382D+00 beta-beta T2 = 0.3809253377D-01 E2= -0.1148785206D+00 ANorm= 0.1145847664D+01 E2 = -0.9571995794D+00 EUMP2 = -0.29131332493810D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=4.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.96D-04 Max=1.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.03D-05 Max=2.83D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.19D-06 Max=7.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-06 Max=2.60D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.01D-07 Max=7.93D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.08D-07 Max=1.39D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.03D-08 Max=3.33D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.19D-08 Max=1.23D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.17D-09 Max=3.89D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-09 Max=1.05D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.13D-10 Max=1.39D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.41D-11 Max=3.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.003459035 0.000593423 -0.005669689 2 6 -0.013519689 0.009383345 -0.002869657 3 7 -0.001797480 -0.014265034 0.008699176 4 6 0.009903352 -0.004642256 -0.011180307 5 6 0.006293392 0.001121180 0.002687713 6 1 -0.000560622 -0.000021990 -0.000368662 7 1 0.001248901 -0.004334512 -0.001878813 8 1 0.000142429 0.000157748 -0.000090905 9 1 -0.003197055 -0.002155670 0.001568383 10 1 -0.002911957 0.000255029 0.001500445 11 6 0.000766626 0.018057196 0.002284956 12 6 -0.004492865 0.003662817 0.001872427 13 1 0.000712135 -0.001590772 -0.001041210 14 1 -0.000197282 0.000126896 0.000333773 15 1 0.000162716 -0.001302492 0.000190908 16 1 -0.001486151 -0.003952541 -0.001512706 17 1 -0.003875888 -0.000719234 0.001431261 18 1 0.002581466 -0.000812129 0.004594941 19 1 0.009842118 0.002497540 -0.001426748 20 1 0.000321174 -0.000166735 0.000108984 21 1 0.000299237 -0.001128301 0.000630375 22 1 0.003224478 -0.000763509 0.000135356 ------------------------------------------------------------------- Cartesian Forces: Max 0.018057196 RMS 0.004783743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018032314 RMS 0.003985549 Search for a local minimum. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.92D-03 DEPred=-6.71D-03 R= 4.35D-01 Trust test= 4.35D-01 RLast= 1.15D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00172 0.00227 0.00236 0.00237 0.00252 Eigenvalues --- 0.00817 0.01249 0.03406 0.04045 0.04531 Eigenvalues --- 0.05039 0.05228 0.05330 0.05378 0.05448 Eigenvalues --- 0.05528 0.05567 0.05587 0.05949 0.09051 Eigenvalues --- 0.09340 0.10422 0.12664 0.13237 0.13692 Eigenvalues --- 0.14894 0.15746 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16030 0.16090 0.16284 0.20436 Eigenvalues --- 0.21620 0.22462 0.25621 0.26850 0.28477 Eigenvalues --- 0.28606 0.29465 0.31842 0.34035 0.34540 Eigenvalues --- 0.34640 0.34743 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34852 0.35447 0.44060 0.86071 RFO step: Lambda=-4.21387352D-03 EMin= 1.72407562D-03 Quartic linear search produced a step of -0.21708. Iteration 1 RMS(Cart)= 0.09405245 RMS(Int)= 0.00304564 Iteration 2 RMS(Cart)= 0.00441575 RMS(Int)= 0.00029565 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00029561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88986 0.00367 -0.00107 0.01068 0.00960 2.89947 R2 2.07258 -0.00028 -0.00066 -0.00011 -0.00076 2.07182 R3 2.07024 -0.00114 -0.00039 -0.00272 -0.00311 2.06712 R4 2.06262 0.00186 0.00023 0.00160 0.00184 2.06446 R5 2.72881 -0.00108 0.01203 -0.00208 0.00994 2.73875 R6 2.06334 0.00099 -0.00025 -0.00598 -0.00624 2.05711 R7 2.08804 -0.00359 -0.00209 -0.00290 -0.00498 2.08306 R8 2.70402 0.01484 0.00875 0.01842 0.02716 2.73119 R9 2.72552 0.01264 0.01329 0.01850 0.03178 2.75730 R10 2.87168 0.00656 0.00091 0.01015 0.01106 2.88274 R11 2.06889 0.00142 -0.00064 0.00192 0.00128 2.07017 R12 2.10110 -0.00126 -0.00200 -0.00225 -0.00424 2.09685 R13 2.06964 -0.00021 0.00004 -0.00188 -0.00184 2.06780 R14 2.07436 -0.00427 -0.00147 -0.00242 -0.00389 2.07046 R15 2.06645 -0.00019 -0.00019 -0.00049 -0.00068 2.06578 R16 2.86999 0.00394 0.00195 0.00948 0.01142 2.88141 R17 2.08353 -0.00138 -0.00167 -0.00070 -0.00237 2.08116 R18 2.09929 -0.00344 -0.00414 0.00255 -0.00159 2.09770 R19 2.07250 -0.00165 -0.00067 -0.00128 -0.00195 2.07055 R20 2.06547 -0.00013 0.00032 -0.00271 -0.00239 2.06307 R21 2.06393 0.00069 0.00019 -0.00142 -0.00123 2.06270 A1 1.92034 0.00076 -0.00604 0.01741 0.01143 1.93177 A2 1.93502 -0.00048 0.00325 -0.01137 -0.00823 1.92678 A3 1.97915 -0.00325 -0.00098 -0.01790 -0.01893 1.96022 A4 1.87938 0.00043 0.00073 0.00558 0.00631 1.88569 A5 1.86391 0.00160 0.00152 0.00827 0.00990 1.87381 A6 1.88202 0.00119 0.00159 -0.00049 0.00089 1.88291 A7 2.01816 0.00283 0.00286 -0.01302 -0.01077 2.00739 A8 1.83659 0.00391 0.00443 0.02978 0.03423 1.87082 A9 1.91041 0.00148 -0.00222 -0.01095 -0.01410 1.89631 A10 1.89328 -0.00184 0.00387 0.01449 0.01845 1.91174 A11 1.97786 -0.00756 -0.01374 -0.02486 -0.03927 1.93859 A12 1.81006 0.00191 0.00637 0.01274 0.01936 1.82943 A13 2.06541 -0.01111 -0.00798 -0.02759 -0.03427 2.03113 A14 2.14299 -0.00774 -0.01544 0.03236 0.01787 2.16085 A15 1.93693 0.01803 -0.00024 0.01339 0.01478 1.95171 A16 1.93226 0.01307 0.00111 0.01574 0.01695 1.94920 A17 1.92773 -0.00632 -0.00676 -0.00872 -0.01553 1.91220 A18 1.97443 -0.00529 -0.00109 -0.01245 -0.01358 1.96085 A19 1.89914 -0.00363 -0.00412 0.00975 0.00575 1.90489 A20 1.88463 -0.00105 0.00569 -0.00341 0.00235 1.88698 A21 1.84212 0.00270 0.00517 -0.00088 0.00413 1.84624 A22 1.94366 -0.00169 -0.00411 -0.00137 -0.00547 1.93818 A23 1.93107 0.00359 0.00648 -0.00945 -0.00300 1.92807 A24 1.91929 -0.00013 -0.00192 0.00405 0.00216 1.92145 A25 1.87842 -0.00105 0.00014 0.00182 0.00192 1.88034 A26 1.90025 0.00031 -0.00013 0.00080 0.00072 1.90097 A27 1.88977 -0.00108 -0.00045 0.00438 0.00394 1.89370 A28 2.03068 0.00041 0.00441 0.01591 0.02030 2.05099 A29 1.95847 -0.00333 -0.01056 -0.00697 -0.01747 1.94100 A30 1.89295 0.00166 -0.00059 -0.00122 -0.00189 1.89106 A31 1.87614 0.00110 0.00269 -0.01534 -0.01260 1.86354 A32 1.87123 -0.00103 -0.00051 0.00081 0.00024 1.87148 A33 1.82106 0.00137 0.00507 0.00644 0.01155 1.83261 A34 1.91015 -0.00154 -0.00536 0.00643 0.00107 1.91122 A35 1.94839 0.00113 0.00215 -0.00362 -0.00147 1.94692 A36 1.96720 -0.00144 0.00101 -0.01117 -0.01016 1.95704 A37 1.87838 0.00035 0.00003 0.00285 0.00287 1.88125 A38 1.86516 0.00134 0.00129 0.00194 0.00323 1.86839 A39 1.89068 0.00027 0.00081 0.00436 0.00517 1.89585 D1 -2.99774 -0.00341 -0.01385 -0.03680 -0.05060 -3.04834 D2 -0.90918 -0.00129 -0.00386 -0.00519 -0.00906 -0.91824 D3 1.02632 0.00341 0.00465 0.01905 0.02358 1.04990 D4 -0.92067 -0.00269 -0.01480 -0.02591 -0.04068 -0.96135 D5 1.16788 -0.00058 -0.00481 0.00570 0.00086 1.16874 D6 3.10339 0.00412 0.00369 0.02995 0.03349 3.13688 D7 1.19935 -0.00382 -0.01099 -0.04771 -0.05854 1.14081 D8 -2.99528 -0.00170 -0.00100 -0.01611 -0.01700 -3.01228 D9 -1.05978 0.00300 0.00750 0.00814 0.01563 -1.04414 D10 -0.96993 -0.00025 0.11604 -0.10539 0.01080 -0.95914 D11 1.58209 0.00388 0.07867 -0.06666 0.01131 1.59340 D12 -3.02720 -0.00571 0.10547 -0.14560 -0.03978 -3.06698 D13 -0.47518 -0.00158 0.06810 -0.10686 -0.03927 -0.51445 D14 1.25595 -0.00263 0.10316 -0.15627 -0.05232 1.20363 D15 -2.47521 0.00150 0.06579 -0.11754 -0.05181 -2.52702 D16 -2.59475 0.00065 -0.01597 0.09650 0.08082 -2.51393 D17 -0.49002 0.00051 -0.02469 0.11333 0.08877 -0.40125 D18 1.57038 -0.00382 -0.02343 0.09817 0.07508 1.64546 D19 1.07116 0.00396 0.02324 0.05394 0.07696 1.14812 D20 -3.10729 0.00382 0.01452 0.07076 0.08491 -3.02238 D21 -1.04688 -0.00051 0.01578 0.05560 0.07122 -0.97567 D22 0.02429 0.00360 -0.00732 0.12771 0.12042 0.14471 D23 2.19506 0.00255 -0.00927 0.11346 0.10420 2.29927 D24 -2.08574 0.00337 -0.00925 0.11668 0.10743 -1.97831 D25 2.61421 -0.00055 -0.04483 0.15102 0.10619 2.72040 D26 -1.49820 -0.00159 -0.04679 0.13678 0.08998 -1.40823 D27 0.50418 -0.00077 -0.04676 0.14000 0.09320 0.59738 D28 3.10085 -0.00147 -0.00482 -0.01264 -0.01747 3.08337 D29 -1.09395 -0.00151 -0.00310 -0.01753 -0.02061 -1.11455 D30 0.99285 -0.00066 -0.00079 -0.01547 -0.01623 0.97661 D31 0.97919 0.00048 0.00542 -0.01814 -0.01275 0.96644 D32 3.06759 0.00044 0.00714 -0.02303 -0.01588 3.05171 D33 -1.12880 0.00129 0.00945 -0.02097 -0.01151 -1.14032 D34 -1.01212 -0.00029 -0.00146 -0.02030 -0.02179 -1.03391 D35 1.07627 -0.00033 0.00026 -0.02518 -0.02492 1.05135 D36 -3.12012 0.00051 0.00257 -0.02312 -0.02055 -3.14067 D37 -3.08264 -0.00179 -0.00316 0.00476 0.00157 -3.08107 D38 -1.00501 -0.00165 -0.00528 0.01023 0.00492 -1.00009 D39 1.12762 -0.00152 -0.00183 0.00507 0.00320 1.13082 D40 0.98819 0.00146 0.00550 0.01515 0.02065 1.00884 D41 3.06582 0.00160 0.00338 0.02061 0.02400 3.08982 D42 -1.08474 0.00173 0.00683 0.01545 0.02228 -1.06246 D43 -0.96108 -0.00015 -0.00135 0.01444 0.01311 -0.94797 D44 1.11655 -0.00001 -0.00346 0.01990 0.01647 1.13302 D45 -3.03401 0.00012 -0.00002 0.01474 0.01475 -3.01926 Item Value Threshold Converged? Maximum Force 0.018032 0.000450 NO RMS Force 0.003986 0.000300 NO Maximum Displacement 0.307356 0.001800 NO RMS Displacement 0.094144 0.001200 NO Predicted change in Energy=-2.761745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279921 0.187638 -0.042338 2 6 0 0.148766 -0.261683 1.360699 3 7 0 1.443270 0.226979 1.791852 4 6 0 2.560006 -0.057501 0.919609 5 6 0 3.834444 -0.339103 1.709295 6 1 0 4.658242 -0.610598 1.042217 7 1 0 4.140243 0.549364 2.272808 8 1 0 3.665886 -1.156587 2.415205 9 1 0 2.325314 -0.926108 0.294682 10 1 0 2.767448 0.774091 0.214873 11 6 0 1.636529 1.468834 2.533079 12 6 0 0.390764 2.190739 3.034943 13 1 0 0.681740 3.131338 3.515717 14 1 0 -0.290401 2.431333 2.216404 15 1 0 -0.151897 1.605268 3.779384 16 1 0 2.287896 1.313736 3.407453 17 1 0 2.190022 2.180098 1.885025 18 1 0 -0.617943 0.077042 2.055261 19 1 0 0.104965 -1.362140 1.407167 20 1 0 -1.303247 -0.141174 -0.258424 21 1 0 -0.251342 1.278473 -0.118637 22 1 0 0.365421 -0.220321 -0.823735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534332 0.000000 3 N 2.516979 1.449284 0.000000 4 C 3.008425 2.459742 1.445281 0.000000 5 C 4.502629 3.702936 2.458654 1.525482 0.000000 6 H 5.118485 4.534154 3.405809 2.173371 1.094233 7 H 5.002858 4.173923 2.758426 2.167160 1.095643 8 H 4.838993 3.779282 2.691254 2.160503 1.093162 9 H 2.853290 2.513009 2.085456 1.095486 2.150157 10 H 3.113927 3.040270 2.130644 1.109608 2.147319 11 C 3.456445 2.565658 1.459099 2.405368 2.962783 12 C 3.732545 2.979267 2.551352 3.772908 4.473966 13 H 4.716982 4.054720 3.462216 4.520659 5.024605 14 H 3.183739 2.859621 2.836377 4.000099 4.994679 15 H 4.078189 3.070170 2.897330 4.277562 4.894565 16 H 4.445542 3.353659 2.122405 2.853718 2.829740 17 H 3.712849 3.225514 2.093083 2.464907 3.013532 18 H 2.127536 1.088574 2.083378 3.377450 4.485155 19 H 2.156620 1.102308 2.112899 2.822592 3.879033 20 H 1.096361 2.178170 3.447104 4.039739 5.505176 21 H 1.093874 2.172695 2.761760 3.281228 4.759363 22 H 1.092464 2.195542 2.864111 2.807483 4.297031 6 7 8 9 10 6 H 0.000000 7 H 1.768668 0.000000 8 H 1.779880 1.776390 0.000000 9 H 2.470001 3.063325 2.519300 0.000000 10 H 2.485350 2.483982 3.062054 1.758558 0.000000 11 C 3.959477 2.679879 3.320395 3.349715 2.671278 12 C 5.479946 4.163358 4.723885 4.578892 3.950736 13 H 5.994402 4.491398 5.338778 5.435004 4.560961 14 H 5.926308 4.814104 5.344614 4.669838 4.012857 15 H 5.961508 4.669815 4.905537 4.968660 4.681792 16 H 3.862116 2.302797 2.997651 3.835054 3.273188 17 H 3.819741 2.571581 3.686833 3.492279 2.258249 18 H 5.416386 4.786517 4.472426 3.573333 3.915836 19 H 4.629291 4.548258 3.706555 2.521447 3.615779 20 H 6.119753 6.042811 5.733380 3.753466 4.199080 21 H 5.387038 5.053377 5.262561 3.416163 3.078753 22 H 4.697064 4.942699 4.718093 2.364355 2.799517 11 12 13 14 15 11 C 0.000000 12 C 1.524777 0.000000 13 H 2.154326 1.095690 0.000000 14 H 2.177096 1.091731 1.767280 0.000000 15 H 2.184115 1.091536 1.758795 1.773266 0.000000 16 H 1.101302 2.122971 2.427990 3.052087 2.485139 17 H 1.110057 2.135358 2.416387 2.515041 3.066531 18 H 2.692218 2.538697 3.626407 2.382422 2.350590 19 H 3.409953 3.918455 4.996999 3.898925 3.807743 20 H 4.361983 4.376501 5.375281 3.710582 4.547479 21 H 3.260658 3.345086 4.184767 2.604425 3.912960 22 H 3.967009 4.550083 5.492224 4.087030 4.978865 16 17 18 19 20 16 H 0.000000 17 H 1.754409 0.000000 18 H 3.435366 3.512334 0.000000 19 H 3.990820 4.138027 1.736049 0.000000 20 H 5.334016 4.710160 2.422891 2.499603 0.000000 21 H 4.345375 3.284486 2.510710 3.070484 1.772412 22 H 4.894098 4.053217 3.056803 2.519625 1.763602 21 22 21 H 0.000000 22 H 1.767468 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462529 1.809872 -0.415089 2 6 0 0.924653 0.912479 0.707208 3 7 0 -0.142809 0.014055 0.315059 4 6 0 -1.299191 0.622035 -0.302985 5 6 0 -2.590266 -0.082641 0.101555 6 1 0 -3.463162 0.421257 -0.324455 7 1 0 -2.592082 -1.116705 -0.260581 8 1 0 -2.685306 -0.096283 1.190492 9 1 0 -1.358946 1.676393 -0.011697 10 1 0 -1.236495 0.618090 -1.410813 11 6 0 0.076204 -1.346447 -0.164563 12 6 0 1.491271 -1.906747 -0.071856 13 1 0 1.519438 -2.905567 -0.521410 14 1 0 2.206749 -1.279684 -0.607357 15 1 0 1.825096 -2.011591 0.962078 16 1 0 -0.583305 -2.061818 0.351342 17 1 0 -0.226971 -1.393959 -1.231359 18 1 0 1.765109 0.334859 1.087972 19 1 0 0.615644 1.550570 1.551268 20 1 0 2.325745 2.389460 -0.067321 21 1 0 1.782648 1.203726 -1.267539 22 1 0 0.714299 2.521554 -0.771654 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7399942 2.0998253 1.3382177 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2089418189 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.16D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998900 -0.001792 0.001235 -0.046835 Ang= -5.37 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.359660063 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3809453580D-01 E2= -0.1145716084D+00 alpha-beta T2 = 0.2373203123D+00 E2= -0.7273462515D+00 beta-beta T2 = 0.3809453580D-01 E2= -0.1145716084D+00 ANorm= 0.1146084370D+01 E2 = -0.9564894683D+00 EUMP2 = -0.29131614953128D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=3.98D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=1.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=1.85D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.08D-05 Max=3.27D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.11D-05 Max=1.28D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.43D-06 Max=3.71D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.31D-07 Max=6.65D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.22D-07 Max=1.70D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.71D-08 Max=3.54D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-08 Max=1.39D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.91D-09 Max=3.55D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.53D-10 Max=7.64D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.06D-10 Max=1.87D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.30D-11 Max=3.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.002302866 0.001054073 -0.001051620 2 6 -0.005889541 0.006861628 -0.008002832 3 7 0.002385107 -0.008430636 0.010677756 4 6 0.005083437 -0.001602234 -0.003415194 5 6 0.001082548 0.001833863 0.001114450 6 1 0.000076209 0.000007164 -0.000561771 7 1 0.000886364 -0.002714603 -0.000543790 8 1 -0.000048148 0.000257505 -0.000024751 9 1 -0.001729405 -0.001462080 0.002282300 10 1 -0.002188852 0.000088898 0.000729821 11 6 0.000250320 0.010828549 -0.004086900 12 6 -0.002565045 -0.002668074 -0.001372965 13 1 0.001267505 -0.001429954 -0.001154873 14 1 -0.001114692 0.000487936 -0.000306154 15 1 -0.000908820 -0.001876121 -0.000053751 16 1 -0.000321537 -0.004012669 -0.002278693 17 1 -0.001936857 -0.000698697 0.001535033 18 1 0.000617919 0.001742147 0.005447815 19 1 0.005981544 0.001742313 0.000331985 20 1 0.000378519 -0.000241792 0.000297246 21 1 -0.000300091 0.000390088 -0.000006229 22 1 0.001296382 -0.000157304 0.000443115 ------------------------------------------------------------------- Cartesian Forces: Max 0.010828549 RMS 0.003203771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012882741 RMS 0.002823449 Search for a local minimum. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.82D-03 DEPred=-2.76D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 1.4270D+00 1.1131D+00 Trust test= 1.02D+00 RLast= 3.71D-01 DXMaxT set to 1.11D+00 ITU= 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00223 0.00237 0.00237 0.00263 Eigenvalues --- 0.00871 0.01339 0.03276 0.03945 0.04399 Eigenvalues --- 0.05184 0.05255 0.05349 0.05385 0.05480 Eigenvalues --- 0.05497 0.05566 0.05593 0.05885 0.09101 Eigenvalues --- 0.09170 0.10148 0.12766 0.13153 0.13490 Eigenvalues --- 0.14892 0.15627 0.15945 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16066 0.16331 0.20189 Eigenvalues --- 0.21705 0.22710 0.25576 0.27874 0.28422 Eigenvalues --- 0.28678 0.29552 0.32669 0.34072 0.34493 Eigenvalues --- 0.34617 0.34738 0.34801 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34949 0.36596 0.37028 0.80394 RFO step: Lambda=-2.83675454D-03 EMin= 1.94662942D-03 Quartic linear search produced a step of 0.23176. Iteration 1 RMS(Cart)= 0.06369940 RMS(Int)= 0.00173520 Iteration 2 RMS(Cart)= 0.00272325 RMS(Int)= 0.00012159 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00012158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89947 0.00086 0.00223 0.00595 0.00817 2.90764 R2 2.07182 -0.00034 -0.00018 0.00048 0.00031 2.07213 R3 2.06712 0.00038 -0.00072 -0.00027 -0.00099 2.06613 R4 2.06446 0.00051 0.00043 -0.00009 0.00034 2.06479 R5 2.73875 -0.00289 0.00230 -0.00592 -0.00361 2.73514 R6 2.05711 0.00358 -0.00145 0.00105 -0.00039 2.05671 R7 2.08306 -0.00196 -0.00116 -0.00194 -0.00310 2.07996 R8 2.73119 0.00340 0.00630 -0.00139 0.00490 2.73609 R9 2.75730 -0.00409 0.00737 -0.01687 -0.00951 2.74779 R10 2.88274 0.00177 0.00256 0.00209 0.00465 2.88739 R11 2.07017 0.00023 0.00030 -0.00080 -0.00050 2.06967 R12 2.09685 -0.00081 -0.00098 0.00053 -0.00045 2.09640 R13 2.06780 0.00040 -0.00043 0.00048 0.00005 2.06785 R14 2.07046 -0.00223 -0.00090 -0.00392 -0.00482 2.06565 R15 2.06578 -0.00020 -0.00016 0.00013 -0.00003 2.06575 R16 2.88141 -0.00083 0.00265 -0.00248 0.00017 2.88158 R17 2.08116 -0.00143 -0.00055 -0.00173 -0.00228 2.07888 R18 2.09770 -0.00231 -0.00037 0.00047 0.00010 2.09780 R19 2.07055 -0.00140 -0.00045 -0.00173 -0.00218 2.06838 R20 2.06307 0.00103 -0.00055 0.00104 0.00049 2.06356 R21 2.06270 0.00142 -0.00029 0.00169 0.00140 2.06411 A1 1.93177 -0.00020 0.00265 0.00929 0.01196 1.94373 A2 1.92678 0.00043 -0.00191 0.00181 -0.00017 1.92661 A3 1.96022 -0.00155 -0.00439 -0.01240 -0.01681 1.94341 A4 1.88569 0.00008 0.00146 -0.00043 0.00100 1.88669 A5 1.87381 0.00089 0.00229 0.00145 0.00382 1.87763 A6 1.88291 0.00042 0.00021 0.00044 0.00053 1.88344 A7 2.00739 0.00448 -0.00250 0.03333 0.03053 2.03792 A8 1.87082 0.00108 0.00793 0.00980 0.01743 1.88824 A9 1.89631 0.00174 -0.00327 0.00045 -0.00278 1.89354 A10 1.91174 -0.00332 0.00428 -0.01016 -0.00662 1.90512 A11 1.93859 -0.00564 -0.00910 -0.04228 -0.05151 1.88709 A12 1.82943 0.00165 0.00449 0.00857 0.01283 1.84226 A13 2.03113 0.00055 -0.00794 0.00006 -0.00794 2.02319 A14 2.16085 -0.01288 0.00414 -0.01825 -0.01412 2.14673 A15 1.95171 0.01126 0.00343 0.00811 0.01140 1.96311 A16 1.94920 0.00574 0.00393 0.01843 0.02238 1.97158 A17 1.91220 -0.00332 -0.00360 -0.02058 -0.02420 1.88800 A18 1.96085 -0.00270 -0.00315 -0.00322 -0.00656 1.95429 A19 1.90489 -0.00156 0.00133 -0.00438 -0.00288 1.90201 A20 1.88698 0.00003 0.00054 0.00224 0.00277 1.88975 A21 1.84624 0.00159 0.00096 0.00696 0.00779 1.85403 A22 1.93818 -0.00107 -0.00127 -0.00408 -0.00535 1.93284 A23 1.92807 0.00291 -0.00069 0.00957 0.00887 1.93694 A24 1.92145 -0.00040 0.00050 0.00121 0.00169 1.92314 A25 1.88034 -0.00083 0.00044 -0.00371 -0.00325 1.87708 A26 1.90097 0.00035 0.00017 -0.00134 -0.00117 1.89980 A27 1.89370 -0.00100 0.00091 -0.00184 -0.00095 1.89275 A28 2.05099 -0.01052 0.00471 -0.00299 0.00150 2.05248 A29 1.94100 -0.00077 -0.00405 -0.02944 -0.03352 1.90748 A30 1.89106 0.00478 -0.00044 0.01626 0.01576 1.90681 A31 1.86354 0.00584 -0.00292 0.00153 -0.00163 1.86191 A32 1.87148 0.00234 0.00006 0.00904 0.00893 1.88040 A33 1.83261 -0.00068 0.00268 0.00799 0.01079 1.84341 A34 1.91122 -0.00239 0.00025 -0.00860 -0.00837 1.90286 A35 1.94692 0.00149 -0.00034 0.00890 0.00858 1.95550 A36 1.95704 -0.00089 -0.00235 -0.00478 -0.00715 1.94989 A37 1.88125 0.00049 0.00067 -0.00074 -0.00006 1.88120 A38 1.86839 0.00177 0.00075 0.00469 0.00540 1.87379 A39 1.89585 -0.00039 0.00120 0.00054 0.00175 1.89761 D1 -3.04834 -0.00111 -0.01173 -0.04315 -0.05507 -3.10340 D2 -0.91824 -0.00162 -0.00210 -0.02701 -0.02896 -0.94720 D3 1.04990 0.00165 0.00546 -0.01202 -0.00661 1.04329 D4 -0.96135 -0.00086 -0.00943 -0.03656 -0.04617 -1.00753 D5 1.16874 -0.00137 0.00020 -0.02042 -0.02007 1.14867 D6 3.13688 0.00191 0.00776 -0.00543 0.00229 3.13917 D7 1.14081 -0.00106 -0.01357 -0.04308 -0.05675 1.08405 D8 -3.01228 -0.00157 -0.00394 -0.02694 -0.03065 -3.04293 D9 -1.04414 0.00170 0.00362 -0.01195 -0.00829 -1.05243 D10 -0.95914 -0.00212 0.00250 -0.01219 -0.00978 -0.96892 D11 1.59340 -0.00017 0.00262 -0.02847 -0.02579 1.56761 D12 -3.06698 -0.00411 -0.00922 -0.04031 -0.04945 -3.11644 D13 -0.51445 -0.00216 -0.00910 -0.05658 -0.06545 -0.57991 D14 1.20363 -0.00091 -0.01213 -0.02039 -0.03272 1.17092 D15 -2.52702 0.00104 -0.01201 -0.03666 -0.04872 -2.57574 D16 -2.51393 -0.00230 0.01873 -0.07263 -0.05391 -2.56784 D17 -0.40125 -0.00276 0.02057 -0.08004 -0.05965 -0.46090 D18 1.64546 -0.00458 0.01740 -0.08665 -0.06921 1.57625 D19 1.14812 0.00355 0.01784 -0.04980 -0.03187 1.11625 D20 -3.02238 0.00309 0.01968 -0.05721 -0.03761 -3.05999 D21 -0.97567 0.00127 0.01651 -0.06382 -0.04717 -1.02284 D22 0.14471 0.00120 0.02791 0.10544 0.13330 0.27801 D23 2.29927 0.00011 0.02415 0.07922 0.10355 2.40282 D24 -1.97831 0.00164 0.02490 0.08224 0.10705 -1.87126 D25 2.72040 0.00036 0.02461 0.08792 0.11246 2.83286 D26 -1.40823 -0.00073 0.02085 0.06171 0.08271 -1.32552 D27 0.59738 0.00081 0.02160 0.06472 0.08620 0.68358 D28 3.08337 -0.00091 -0.00405 -0.01987 -0.02395 3.05942 D29 -1.11455 -0.00074 -0.00478 -0.02090 -0.02572 -1.14027 D30 0.97661 -0.00039 -0.00376 -0.01633 -0.02011 0.95650 D31 0.96644 0.00059 -0.00296 -0.00300 -0.00597 0.96047 D32 3.05171 0.00076 -0.00368 -0.00403 -0.00774 3.04397 D33 -1.14032 0.00111 -0.00267 0.00054 -0.00213 -1.14245 D34 -1.03391 -0.00049 -0.00505 -0.01013 -0.01513 -1.04904 D35 1.05135 -0.00032 -0.00578 -0.01116 -0.01690 1.03445 D36 -3.14067 0.00003 -0.00476 -0.00659 -0.01130 3.13122 D37 -3.08107 -0.00179 0.00036 -0.03462 -0.03427 -3.11534 D38 -1.00009 -0.00180 0.00114 -0.03556 -0.03446 -1.03454 D39 1.13082 -0.00187 0.00074 -0.03183 -0.03113 1.09969 D40 1.00884 0.00209 0.00479 0.00607 0.01089 1.01973 D41 3.08982 0.00207 0.00556 0.00512 0.01071 3.10053 D42 -1.06246 0.00200 0.00516 0.00886 0.01403 -1.04842 D43 -0.94797 -0.00086 0.00304 -0.00783 -0.00476 -0.95273 D44 1.13302 -0.00088 0.00382 -0.00877 -0.00495 1.12807 D45 -3.01926 -0.00095 0.00342 -0.00504 -0.00162 -3.02089 Item Value Threshold Converged? Maximum Force 0.012883 0.000450 NO RMS Force 0.002823 0.000300 NO Maximum Displacement 0.194234 0.001800 NO RMS Displacement 0.063728 0.001200 NO Predicted change in Energy=-1.601569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286212 0.210040 -0.083478 2 6 0 0.139822 -0.219471 1.331260 3 7 0 1.433973 0.238824 1.789543 4 6 0 2.559978 -0.095465 0.942958 5 6 0 3.846759 -0.337479 1.730507 6 1 0 4.651332 -0.667642 1.066382 7 1 0 4.181728 0.578569 2.223966 8 1 0 3.683308 -1.102024 2.494525 9 1 0 2.309024 -1.002765 0.383190 10 1 0 2.758094 0.690978 0.186020 11 6 0 1.624241 1.494543 2.497557 12 6 0 0.388963 2.168536 3.084962 13 1 0 0.687091 3.108855 3.559232 14 1 0 -0.353689 2.401988 2.319188 15 1 0 -0.081703 1.550943 3.853158 16 1 0 2.325537 1.339300 3.330804 17 1 0 2.118826 2.224027 1.822588 18 1 0 -0.624783 0.111566 2.031499 19 1 0 0.128898 -1.318989 1.380411 20 1 0 -1.292766 -0.151896 -0.324758 21 1 0 -0.288414 1.300266 -0.166057 22 1 0 0.396197 -0.182986 -0.840917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538658 0.000000 3 N 2.543241 1.447372 0.000000 4 C 3.041003 2.454243 1.447875 0.000000 5 C 4.546622 3.730242 2.481360 1.527943 0.000000 6 H 5.145080 4.541447 3.419948 2.171724 1.094261 7 H 5.042083 4.215542 2.802554 2.173794 1.093093 8 H 4.911691 3.832542 2.711897 2.163884 1.093147 9 H 2.902400 2.493556 2.070045 1.095222 2.149999 10 H 3.093822 2.999307 2.128151 1.109368 2.151361 11 C 3.458543 2.549823 1.454069 2.412573 2.980648 12 C 3.785575 2.973234 2.548321 3.798313 4.480069 13 H 4.756026 4.042415 3.453506 4.540954 5.020454 14 H 3.252998 2.844575 2.855790 4.076853 5.049256 15 H 4.163766 3.089241 2.877053 4.261267 4.848154 16 H 4.444522 3.347431 2.093183 2.795589 2.772482 17 H 3.670618 3.182537 2.100272 2.519604 3.091205 18 H 2.144168 1.088367 2.076828 3.372015 4.504101 19 H 2.157131 1.100669 2.073015 2.756542 3.861142 20 H 1.096523 2.190723 3.472468 4.056343 5.538345 21 H 1.093352 2.175993 2.813831 3.360255 4.835164 22 H 1.092642 2.187558 2.859060 2.805676 4.306097 6 7 8 9 10 6 H 0.000000 7 H 1.764532 0.000000 8 H 1.779144 1.773702 0.000000 9 H 2.462817 3.065305 2.521159 0.000000 10 H 2.491031 2.488492 3.065954 1.763323 0.000000 11 C 3.985798 2.730312 3.313900 3.343056 2.697136 12 C 5.503305 4.201711 4.679518 4.587304 4.024901 13 H 6.015932 4.516389 5.276592 5.442732 4.638291 14 H 6.003531 4.889165 5.348476 4.736082 4.142603 15 H 5.923669 4.666542 4.802023 4.927238 4.717190 16 H 3.816379 2.291124 2.915985 3.764833 3.239922 17 H 3.917548 2.669120 3.736539 3.538393 2.331793 18 H 5.419964 4.832979 4.499649 3.544838 3.896841 19 H 4.579877 4.553871 3.731241 2.418138 3.518410 20 H 6.126464 6.082734 5.797621 3.768031 4.169028 21 H 5.458265 5.120081 5.350166 3.514585 3.126724 22 H 4.688161 4.929881 4.772307 2.414412 2.719738 11 12 13 14 15 11 C 0.000000 12 C 1.524868 0.000000 13 H 2.147418 1.094538 0.000000 14 H 2.183456 1.091989 1.766519 0.000000 15 H 2.179697 1.092279 1.761967 1.775195 0.000000 16 H 1.100098 2.120940 2.422397 3.054656 2.472336 17 H 1.110110 2.142217 2.418412 2.528163 3.068971 18 H 2.681034 2.523606 3.610917 2.324283 2.384362 19 H 3.376393 3.890496 4.966351 3.867798 3.794119 20 H 4.380086 4.454077 5.444052 3.794027 4.671329 21 H 3.284940 3.432471 4.254454 2.719282 4.032326 22 H 3.932888 4.576269 5.502922 4.150986 5.026852 16 17 18 19 20 16 H 0.000000 17 H 1.760734 0.000000 18 H 3.449624 3.468937 0.000000 19 H 3.961786 4.087577 1.743112 0.000000 20 H 5.355269 4.679215 2.463242 2.508153 0.000000 21 H 4.366039 3.256201 2.520993 3.070213 1.772762 22 H 4.841793 3.981886 3.062668 2.509232 1.766347 21 22 21 H 0.000000 22 H 1.767531 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499016 1.817941 -0.411255 2 6 0 0.949383 0.888796 0.685130 3 7 0 -0.136068 0.008175 0.309382 4 6 0 -1.304262 0.649416 -0.256724 5 6 0 -2.606720 -0.069109 0.092467 6 1 0 -3.469955 0.489634 -0.281750 7 1 0 -2.637653 -1.064381 -0.358453 8 1 0 -2.698950 -0.177400 1.176320 9 1 0 -1.349801 1.674905 0.125126 10 1 0 -1.238026 0.732434 -1.360997 11 6 0 0.076377 -1.328742 -0.221502 12 6 0 1.457541 -1.949260 -0.041048 13 1 0 1.469367 -2.936911 -0.512660 14 1 0 2.241032 -1.347858 -0.506771 15 1 0 1.703216 -2.088949 1.014037 16 1 0 -0.643574 -2.021338 0.239148 17 1 0 -0.157178 -1.333017 -1.306756 18 1 0 1.774742 0.293652 1.071300 19 1 0 0.611206 1.507792 1.530088 20 1 0 2.340737 2.416375 -0.042817 21 1 0 1.846926 1.233076 -1.267006 22 1 0 0.732374 2.510506 -0.766895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7193920 2.0873033 1.3234059 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6044078178 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.22D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.005838 0.001778 0.006367 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.362200128 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3806907948D-01 E2= -0.1145147046D+00 alpha-beta T2 = 0.2371945310D+00 E2= -0.7271064566D+00 beta-beta T2 = 0.3806907948D-01 E2= -0.1145147046D+00 ANorm= 0.1146007282D+01 E2 = -0.9561358659D+00 EUMP2 = -0.29131833599393D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=3.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=1.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.94D-04 Max=1.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.15D-05 Max=3.34D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.20D-05 Max=1.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.53D-06 Max=3.73D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.60D-07 Max=6.99D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.30D-07 Max=2.01D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.04D-08 Max=4.09D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.33D-08 Max=1.75D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.59D-09 Max=4.32D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.10D-09 Max=9.19D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.07D-10 Max=1.37D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.34D-11 Max=4.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.001802442 0.002256137 0.001567379 2 6 -0.004865345 0.000157191 -0.007780380 3 7 0.002803085 -0.007399568 0.010227512 4 6 0.002319137 -0.000549183 -0.003514520 5 6 -0.001308430 0.001351575 0.000996691 6 1 -0.000443703 -0.000123828 -0.000640042 7 1 0.000774797 -0.000906490 0.000240469 8 1 -0.000185234 0.000061950 -0.000066114 9 1 -0.000424873 -0.001201009 0.000868005 10 1 -0.001165940 -0.000289667 0.000401912 11 6 0.002324437 0.010215069 -0.003291605 12 6 -0.001686678 -0.003627326 -0.001524680 13 1 0.000765909 -0.000703785 -0.000675269 14 1 -0.000727072 0.000301474 -0.000313554 15 1 -0.000885385 -0.001355367 -0.000370355 16 1 0.000379645 -0.001029732 -0.002179922 17 1 -0.001408370 0.000047640 0.001437713 18 1 -0.000449522 0.001185277 0.004136325 19 1 0.001289514 0.000879684 -0.000536550 20 1 0.000856228 -0.000402629 0.001678373 21 1 -0.000358604 0.001014947 -0.000442476 22 1 0.000593961 0.000117640 -0.000218911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010227512 RMS 0.002673625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011881503 RMS 0.002221001 Search for a local minimum. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.19D-03 DEPred=-1.60D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 1.8720D+00 1.0345D+00 Trust test= 1.37D+00 RLast= 3.45D-01 DXMaxT set to 1.11D+00 ITU= 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00226 0.00237 0.00238 0.00301 Eigenvalues --- 0.00908 0.01066 0.03321 0.04007 0.04216 Eigenvalues --- 0.05056 0.05280 0.05353 0.05388 0.05476 Eigenvalues --- 0.05493 0.05543 0.05654 0.05880 0.09356 Eigenvalues --- 0.09671 0.10314 0.12597 0.13043 0.13274 Eigenvalues --- 0.14743 0.15749 0.15956 0.16000 0.16000 Eigenvalues --- 0.16011 0.16060 0.16189 0.16295 0.21122 Eigenvalues --- 0.21738 0.24293 0.27035 0.27759 0.28444 Eigenvalues --- 0.28965 0.29040 0.32501 0.34074 0.34469 Eigenvalues --- 0.34674 0.34746 0.34772 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34849 0.35069 0.36572 0.37353 0.65126 RFO step: Lambda=-4.18870894D-03 EMin= 1.22683103D-03 Quartic linear search produced a step of 0.87616. Iteration 1 RMS(Cart)= 0.12211028 RMS(Int)= 0.01743796 Iteration 2 RMS(Cart)= 0.03735622 RMS(Int)= 0.00078023 Iteration 3 RMS(Cart)= 0.00098128 RMS(Int)= 0.00048678 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00048678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90764 -0.00234 0.00716 -0.01766 -0.01050 2.89715 R2 2.07213 -0.00102 0.00027 -0.00415 -0.00388 2.06825 R3 2.06613 0.00105 -0.00087 0.00306 0.00220 2.06833 R4 2.06479 0.00048 0.00029 0.00286 0.00316 2.06795 R5 2.73514 -0.00013 -0.00317 0.02401 0.02084 2.75598 R6 2.05671 0.00334 -0.00034 0.00404 0.00370 2.06041 R7 2.07996 -0.00092 -0.00271 -0.00409 -0.00680 2.07316 R8 2.73609 0.00105 0.00430 -0.00609 -0.00179 2.73430 R9 2.74779 -0.00021 -0.00833 0.01499 0.00666 2.75445 R10 2.88739 -0.00077 0.00407 -0.01417 -0.01009 2.87730 R11 2.06967 0.00065 -0.00044 0.00145 0.00102 2.07069 R12 2.09640 -0.00069 -0.00040 -0.00296 -0.00336 2.09304 R13 2.06785 0.00010 0.00005 0.00002 0.00007 2.06792 R14 2.06565 -0.00041 -0.00422 0.00002 -0.00420 2.06145 R15 2.06575 -0.00006 -0.00002 0.00052 0.00050 2.06625 R16 2.88158 -0.00144 0.00015 -0.00504 -0.00489 2.87669 R17 2.07888 -0.00126 -0.00199 -0.00663 -0.00862 2.07026 R18 2.09780 -0.00147 0.00009 -0.00458 -0.00449 2.09331 R19 2.06838 -0.00069 -0.00191 -0.00161 -0.00351 2.06486 R20 2.06356 0.00078 0.00043 0.00263 0.00306 2.06662 R21 2.06411 0.00089 0.00123 0.00178 0.00301 2.06712 A1 1.94373 -0.00252 0.01048 -0.03135 -0.02096 1.92277 A2 1.92661 0.00108 -0.00015 0.02350 0.02342 1.95003 A3 1.94341 0.00018 -0.01473 -0.00249 -0.01734 1.92607 A4 1.88669 0.00057 0.00087 0.00008 0.00105 1.88774 A5 1.87763 0.00106 0.00334 0.00624 0.00932 1.88695 A6 1.88344 -0.00029 0.00047 0.00465 0.00515 1.88859 A7 2.03792 -0.00334 0.02675 -0.00678 0.01964 2.05756 A8 1.88824 0.00192 0.01527 -0.00029 0.01442 1.90266 A9 1.89354 0.00210 -0.00243 0.00336 0.00122 1.89475 A10 1.90512 -0.00067 -0.00580 0.00881 0.00194 1.90706 A11 1.88709 0.00041 -0.04513 -0.00946 -0.05449 1.83260 A12 1.84226 -0.00014 0.01124 0.00560 0.01639 1.85865 A13 2.02319 0.00088 -0.00696 -0.02117 -0.03001 1.99319 A14 2.14673 -0.00981 -0.01237 -0.02356 -0.03740 2.10934 A15 1.96311 0.00757 0.00999 -0.00274 0.00431 1.96743 A16 1.97158 0.00010 0.01961 -0.01260 0.00686 1.97844 A17 1.88800 -0.00047 -0.02120 -0.01704 -0.03830 1.84970 A18 1.95429 -0.00051 -0.00575 0.00987 0.00386 1.95815 A19 1.90201 -0.00042 -0.00253 -0.00232 -0.00490 1.89711 A20 1.88975 0.00095 0.00243 0.00909 0.01139 1.90114 A21 1.85403 0.00036 0.00682 0.01432 0.02106 1.87509 A22 1.93284 -0.00141 -0.00468 -0.02229 -0.02695 1.90589 A23 1.93694 0.00200 0.00777 0.02659 0.03438 1.97132 A24 1.92314 -0.00040 0.00148 -0.00391 -0.00267 1.92048 A25 1.87708 -0.00017 -0.00285 0.00010 -0.00248 1.87460 A26 1.89980 0.00052 -0.00103 0.00061 -0.00065 1.89915 A27 1.89275 -0.00054 -0.00083 -0.00097 -0.00202 1.89074 A28 2.05248 -0.01188 0.00131 -0.00424 -0.00342 2.04907 A29 1.90748 0.00162 -0.02937 -0.02494 -0.05427 1.85321 A30 1.90681 0.00510 0.01380 0.01475 0.02851 1.93532 A31 1.86191 0.00503 -0.00143 0.01856 0.01637 1.87828 A32 1.88040 0.00250 0.00782 0.00206 0.00942 1.88982 A33 1.84341 -0.00153 0.00946 -0.00645 0.00329 1.84669 A34 1.90286 -0.00134 -0.00733 -0.02346 -0.03076 1.87209 A35 1.95550 0.00066 0.00752 0.01645 0.02399 1.97949 A36 1.94989 -0.00041 -0.00627 0.00525 -0.00118 1.94870 A37 1.88120 0.00034 -0.00005 -0.00518 -0.00502 1.87617 A38 1.87379 0.00116 0.00473 0.00531 0.00987 1.88366 A39 1.89761 -0.00035 0.00154 0.00086 0.00225 1.89986 D1 -3.10340 0.00038 -0.04825 -0.00500 -0.05342 3.12637 D2 -0.94720 -0.00137 -0.02537 0.00159 -0.02346 -0.97067 D3 1.04329 0.00052 -0.00579 0.00971 0.00407 1.04736 D4 -1.00753 0.00016 -0.04045 -0.00979 -0.05053 -1.05806 D5 1.14867 -0.00159 -0.01758 -0.00320 -0.02058 1.12810 D6 3.13917 0.00030 0.00201 0.00492 0.00695 -3.13706 D7 1.08405 0.00062 -0.04973 0.01003 -0.04004 1.04401 D8 -3.04293 -0.00112 -0.02685 0.01662 -0.01009 -3.05302 D9 -1.05243 0.00077 -0.00727 0.02474 0.01744 -1.03500 D10 -0.96892 -0.00218 -0.00857 -0.10822 -0.11760 -1.08652 D11 1.56761 -0.00185 -0.02259 -0.19544 -0.21711 1.35050 D12 -3.11644 -0.00172 -0.04333 -0.11009 -0.15407 3.01268 D13 -0.57991 -0.00140 -0.05735 -0.19731 -0.25358 -0.83349 D14 1.17092 -0.00143 -0.02867 -0.11623 -0.14602 1.02490 D15 -2.57574 -0.00110 -0.04269 -0.20345 -0.24553 -2.82127 D16 -2.56784 -0.00236 -0.04723 0.00266 -0.04493 -2.61277 D17 -0.46090 -0.00315 -0.05226 -0.01997 -0.07258 -0.53348 D18 1.57625 -0.00329 -0.06064 -0.00738 -0.06832 1.50793 D19 1.11625 0.00309 -0.02792 0.08723 0.05962 1.17587 D20 -3.05999 0.00230 -0.03296 0.06460 0.03197 -3.02803 D21 -1.02284 0.00215 -0.04133 0.07718 0.03622 -0.98662 D22 0.27801 0.00112 0.11680 0.19130 0.30800 0.58601 D23 2.40282 0.00051 0.09073 0.19245 0.28383 2.68665 D24 -1.87126 0.00239 0.09379 0.17916 0.27272 -1.59854 D25 2.83286 -0.00036 0.09853 0.10137 0.19958 3.03244 D26 -1.32552 -0.00098 0.07247 0.10251 0.17542 -1.15010 D27 0.68358 0.00090 0.07552 0.08922 0.16431 0.84789 D28 3.05942 -0.00059 -0.02098 -0.03965 -0.06056 2.99886 D29 -1.14027 -0.00042 -0.02253 -0.03680 -0.05952 -1.19979 D30 0.95650 -0.00006 -0.01762 -0.02336 -0.04105 0.91545 D31 0.96047 0.00023 -0.00523 -0.00838 -0.01347 0.94700 D32 3.04397 0.00041 -0.00678 -0.00553 -0.01243 3.03154 D33 -1.14245 0.00076 -0.00187 0.00791 0.00604 -1.13641 D34 -1.04904 -0.00047 -0.01326 -0.02893 -0.04200 -1.09104 D35 1.03445 -0.00030 -0.01481 -0.02608 -0.04096 0.99349 D36 3.13122 0.00005 -0.00990 -0.01264 -0.02249 3.10873 D37 -3.11534 -0.00089 -0.03003 -0.02790 -0.05792 3.10992 D38 -1.03454 -0.00094 -0.03019 -0.03955 -0.06992 -1.10447 D39 1.09969 -0.00121 -0.02728 -0.02263 -0.05001 1.04968 D40 1.01973 0.00114 0.00955 -0.00705 0.00275 1.02248 D41 3.10053 0.00109 0.00938 -0.01869 -0.00925 3.09128 D42 -1.04842 0.00081 0.01230 -0.00177 0.01066 -1.03776 D43 -0.95273 -0.00066 -0.00417 -0.00942 -0.01354 -0.96628 D44 1.12807 -0.00070 -0.00434 -0.02106 -0.02554 1.10252 D45 -3.02089 -0.00098 -0.00142 -0.00414 -0.00563 -3.02652 Item Value Threshold Converged? Maximum Force 0.011882 0.000450 NO RMS Force 0.002221 0.000300 NO Maximum Displacement 0.453918 0.001800 NO RMS Displacement 0.138581 0.001200 NO Predicted change in Energy=-3.380158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287331 0.306849 -0.094449 2 6 0 0.150722 -0.218392 1.277643 3 7 0 1.435880 0.230076 1.801264 4 6 0 2.572739 -0.155998 0.993737 5 6 0 3.845456 -0.363804 1.803259 6 1 0 4.617565 -0.791520 1.156428 7 1 0 4.243091 0.564237 2.216329 8 1 0 3.655349 -1.054313 2.629458 9 1 0 2.298285 -1.105583 0.520816 10 1 0 2.776890 0.571331 0.183755 11 6 0 1.583637 1.558262 2.383219 12 6 0 0.389077 2.131699 3.132575 13 1 0 0.689080 3.107111 3.523107 14 1 0 -0.488085 2.287140 2.498221 15 1 0 0.104773 1.502344 3.980892 16 1 0 2.417442 1.490602 3.090601 17 1 0 1.897719 2.292903 1.615932 18 1 0 -0.630307 -0.001627 2.006895 19 1 0 0.231818 -1.311128 1.223647 20 1 0 -1.256936 -0.119679 -0.369770 21 1 0 -0.380424 1.397384 -0.100010 22 1 0 0.439763 0.021823 -0.861009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533103 0.000000 3 N 2.563021 1.458401 0.000000 4 C 3.094895 2.439397 1.446928 0.000000 5 C 4.596847 3.734766 2.481684 1.522603 0.000000 6 H 5.179682 4.505092 3.403321 2.147480 1.094296 7 H 5.092216 4.270963 2.857338 2.191700 1.090872 8 H 4.981682 3.848191 2.694736 2.157451 1.093411 9 H 3.009805 2.443752 2.041391 1.095760 2.142110 10 H 3.088171 2.952458 2.128638 1.107590 2.153858 11 C 3.347445 2.536147 1.457594 2.418195 3.024321 12 C 3.768459 3.003417 2.546439 3.817926 4.465554 13 H 4.677773 4.048569 3.435081 4.538035 4.996783 14 H 3.268607 2.859296 2.901534 4.195359 5.127383 15 H 4.265133 3.204778 2.853294 4.214742 4.713524 16 H 4.342995 3.368307 2.052992 2.670627 2.671198 17 H 3.412367 3.077830 2.122003 2.615319 3.299525 18 H 2.151380 1.090322 2.089282 3.363008 4.495009 19 H 2.150521 1.097070 2.039293 2.620514 3.780444 20 H 1.094469 2.169151 3.476633 4.065327 5.551222 21 H 1.094515 2.188784 2.876875 3.511474 4.958052 22 H 1.094312 2.171423 2.850143 2.832188 4.341173 6 7 8 9 10 6 H 0.000000 7 H 1.761164 0.000000 8 H 1.778971 1.770825 0.000000 9 H 2.425220 3.073326 2.508111 0.000000 10 H 2.488280 2.506223 3.065268 1.776151 0.000000 11 C 4.028797 2.844052 3.343377 3.327962 2.689893 12 C 5.507311 4.260266 4.590461 4.576719 4.102674 13 H 6.019426 4.561236 5.187948 5.417572 4.684058 14 H 6.111155 5.043003 5.324525 4.815034 4.354401 15 H 5.796956 4.595586 4.579242 4.856429 4.735530 16 H 3.713442 2.226095 2.867344 3.654883 3.069856 17 H 4.137919 2.974817 3.914122 3.592970 2.405802 18 H 5.374699 4.910609 4.456746 3.464651 3.906548 19 H 4.416932 4.537921 3.709828 2.192375 3.332029 20 H 6.106588 6.116041 5.830905 3.795359 4.129848 21 H 5.599092 5.237982 5.454198 3.718300 3.275900 22 H 4.710160 4.922350 4.866356 2.575770 2.618330 11 12 13 14 15 11 C 0.000000 12 C 1.522280 0.000000 13 H 2.120969 1.092678 0.000000 14 H 2.199209 1.093609 1.763083 0.000000 15 H 2.177780 1.093873 1.768123 1.779241 0.000000 16 H 1.095535 2.127681 2.405700 3.070418 2.478143 17 H 1.107733 2.145272 2.400221 2.543722 3.071266 18 H 2.734305 2.618660 3.701883 2.345225 2.588231 19 H 3.377191 3.939771 5.001744 3.884627 3.941341 20 H 4.296893 4.477106 5.417900 3.822209 4.838747 21 H 3.170149 3.403080 4.146563 2.748465 4.110985 22 H 3.767506 4.516952 5.366715 4.156559 5.074265 16 17 18 19 20 16 H 0.000000 17 H 1.757397 0.000000 18 H 3.562294 3.436369 0.000000 19 H 4.013996 3.989755 1.752578 0.000000 20 H 5.297945 4.440204 2.460718 2.484938 0.000000 21 H 4.244613 2.989372 2.541401 3.076189 1.772716 22 H 4.656580 3.663150 3.061122 2.483100 1.772040 21 22 21 H 0.000000 22 H 1.773131 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553126 1.764405 -0.429924 2 6 0 0.923778 0.918687 0.683218 3 7 0 -0.152276 0.003969 0.319440 4 6 0 -1.328116 0.654730 -0.216760 5 6 0 -2.620592 -0.092975 0.081170 6 1 0 -3.471616 0.524187 -0.222726 7 1 0 -2.696929 -1.040432 -0.454085 8 1 0 -2.697274 -0.296250 1.152779 9 1 0 -1.373221 1.639006 0.262673 10 1 0 -1.252826 0.820871 -1.309227 11 6 0 0.135588 -1.266575 -0.334343 12 6 0 1.430208 -1.972033 0.044639 13 1 0 1.462353 -2.911767 -0.511968 14 1 0 2.327360 -1.404038 -0.217048 15 1 0 1.462050 -2.211395 1.111527 16 1 0 -0.693537 -1.935778 -0.079554 17 1 0 0.108508 -1.158639 -1.436472 18 1 0 1.710155 0.363553 1.195312 19 1 0 0.483368 1.593381 1.427792 20 1 0 2.331888 2.412908 -0.016600 21 1 0 2.005880 1.139930 -1.206459 22 1 0 0.795824 2.399239 -0.900029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7494537 2.0558699 1.3246464 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4980063025 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.32D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.000829 0.009536 0.002185 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.365656040 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3809848123D-01 E2= -0.1145602935D+00 alpha-beta T2 = 0.2371943592D+00 E2= -0.7271786161D+00 beta-beta T2 = 0.3809848123D-01 E2= -0.1145602935D+00 ANorm= 0.1146032862D+01 E2 = -0.9562992030D+00 EUMP2 = -0.29132195524286D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.54D-03 Max=2.97D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-03 Max=9.03D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.95D-04 Max=1.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.38D-05 Max=3.54D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-05 Max=1.37D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.70D-06 Max=4.76D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-07 Max=9.61D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.62D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.87D-08 Max=5.79D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-08 Max=1.78D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.72D-09 Max=5.38D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.28D-09 Max=1.23D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.15D-10 Max=1.71D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.97D-11 Max=6.64D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.003926362 0.001593547 0.000464291 2 6 0.002631184 0.001547802 -0.003055974 3 7 -0.006478711 -0.003391673 0.012445077 4 6 -0.001443254 -0.000235677 -0.002316152 5 6 0.001577295 -0.002382208 0.000019547 6 1 0.000998897 -0.000220374 0.000694211 7 1 -0.000403970 0.001421540 -0.000122903 8 1 -0.000151468 0.000050206 -0.000394546 9 1 0.002692179 -0.000143351 -0.001964957 10 1 -0.000529582 -0.000843648 -0.000886331 11 6 0.002519270 0.002088256 -0.006854282 12 6 -0.000271641 -0.003119480 0.000386477 13 1 -0.001188238 0.000943272 0.001297699 14 1 0.001051126 -0.001104066 -0.000680343 15 1 -0.000403125 -0.000881873 -0.001246616 16 1 0.000231603 0.002450344 0.000215366 17 1 -0.000950286 0.000857040 -0.000837161 18 1 -0.000018583 0.000897014 0.003629734 19 1 -0.002844100 -0.000451776 -0.000269919 20 1 -0.000144782 -0.000079737 -0.000238351 21 1 0.000212281 -0.000021524 0.000428680 22 1 -0.001012458 0.001026368 -0.000713546 ------------------------------------------------------------------- Cartesian Forces: Max 0.012445077 RMS 0.002425456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013734301 RMS 0.002654002 Search for a local minimum. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.62D-03 DEPred=-3.38D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-01 DXNew= 1.8720D+00 2.4144D+00 Trust test= 1.07D+00 RLast= 8.05D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00224 0.00237 0.00239 0.00366 Eigenvalues --- 0.00840 0.00984 0.03325 0.03945 0.04630 Eigenvalues --- 0.05015 0.05217 0.05315 0.05357 0.05454 Eigenvalues --- 0.05531 0.05636 0.05810 0.05899 0.09519 Eigenvalues --- 0.09734 0.10517 0.12857 0.13023 0.13369 Eigenvalues --- 0.14564 0.15742 0.15951 0.16000 0.16008 Eigenvalues --- 0.16045 0.16062 0.16137 0.16381 0.20379 Eigenvalues --- 0.21512 0.24327 0.26353 0.27937 0.28442 Eigenvalues --- 0.28800 0.29061 0.32923 0.34062 0.34566 Eigenvalues --- 0.34701 0.34749 0.34778 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34831 Eigenvalues --- 0.34913 0.35981 0.36741 0.37380 0.57988 RFO step: Lambda=-3.44931283D-03 EMin= 1.27210542D-03 Quartic linear search produced a step of 0.44148. Iteration 1 RMS(Cart)= 0.10428387 RMS(Int)= 0.01171524 Iteration 2 RMS(Cart)= 0.03081776 RMS(Int)= 0.00107058 Iteration 3 RMS(Cart)= 0.00052395 RMS(Int)= 0.00102372 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00102372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89715 0.00006 -0.00463 -0.00100 -0.00563 2.89151 R2 2.06825 0.00022 -0.00171 0.00026 -0.00146 2.06679 R3 2.06833 -0.00004 0.00097 -0.00056 0.00041 2.06874 R4 2.06795 -0.00044 0.00139 -0.00062 0.00077 2.06872 R5 2.75598 -0.00390 0.00920 0.00492 0.01412 2.77010 R6 2.06041 0.00262 0.00163 0.00332 0.00495 2.06536 R7 2.07316 0.00025 -0.00300 -0.00221 -0.00521 2.06795 R8 2.73430 0.00556 -0.00079 0.02279 0.02200 2.75630 R9 2.75445 -0.00186 0.00294 0.01247 0.01541 2.76986 R10 2.87730 0.00195 -0.00446 0.00497 0.00052 2.87782 R11 2.07069 0.00030 0.00045 0.00013 0.00058 2.07127 R12 2.09304 0.00000 -0.00148 -0.00066 -0.00214 2.09090 R13 2.06792 0.00038 0.00003 0.00197 0.00200 2.06992 R14 2.06145 0.00102 -0.00185 0.00027 -0.00158 2.05987 R15 2.06625 -0.00030 0.00022 -0.00055 -0.00033 2.06591 R16 2.87669 -0.00105 -0.00216 -0.00324 -0.00540 2.87129 R17 2.07026 0.00016 -0.00381 -0.00258 -0.00639 2.06387 R18 2.09331 0.00088 -0.00198 0.00018 -0.00180 2.09151 R19 2.06486 0.00098 -0.00155 0.00254 0.00099 2.06585 R20 2.06662 -0.00061 0.00135 -0.00129 0.00006 2.06668 R21 2.06712 -0.00035 0.00133 -0.00053 0.00081 2.06793 A1 1.92277 0.00004 -0.00925 -0.00985 -0.01910 1.90368 A2 1.95003 -0.00119 0.01034 0.00356 0.01390 1.96392 A3 1.92607 0.00237 -0.00766 0.01625 0.00847 1.93454 A4 1.88774 0.00026 0.00046 -0.00525 -0.00467 1.88307 A5 1.88695 -0.00086 0.00411 -0.00370 0.00029 1.88724 A6 1.88859 -0.00067 0.00227 -0.00151 0.00064 1.88923 A7 2.05756 -0.00727 0.00867 0.00550 0.01411 2.07167 A8 1.90266 0.00346 0.00637 0.00748 0.01372 1.91638 A9 1.89475 0.00126 0.00054 0.00779 0.00841 1.90316 A10 1.90706 -0.00027 0.00086 -0.01648 -0.01599 1.89107 A11 1.83260 0.00465 -0.02405 0.00140 -0.02271 1.80989 A12 1.85865 -0.00140 0.00724 -0.00695 -0.00010 1.85855 A13 1.99319 0.00375 -0.01325 -0.00137 -0.02007 1.97312 A14 2.10934 -0.01052 -0.01651 -0.06172 -0.08084 2.02849 A15 1.96743 0.00464 0.00190 -0.00048 -0.00526 1.96216 A16 1.97844 -0.00145 0.00303 0.00447 0.00738 1.98582 A17 1.84970 0.00278 -0.01691 0.01463 -0.00229 1.84741 A18 1.95815 -0.00008 0.00170 0.00065 0.00221 1.96036 A19 1.89711 -0.00106 -0.00216 -0.01675 -0.01897 1.87814 A20 1.90114 0.00089 0.00503 0.00317 0.00809 1.90923 A21 1.87509 -0.00110 0.00930 -0.00745 0.00188 1.87697 A22 1.90589 0.00208 -0.01190 0.00626 -0.00565 1.90024 A23 1.97132 -0.00184 0.01518 0.00570 0.02089 1.99221 A24 1.92048 -0.00036 -0.00118 -0.00467 -0.00598 1.91449 A25 1.87460 -0.00011 -0.00110 -0.00391 -0.00488 1.86972 A26 1.89915 -0.00058 -0.00029 -0.00253 -0.00297 1.89618 A27 1.89074 0.00082 -0.00089 -0.00115 -0.00214 1.88860 A28 2.04907 -0.01373 -0.00151 -0.01593 -0.01768 2.03138 A29 1.85321 0.00569 -0.02396 0.00054 -0.02344 1.82977 A30 1.93532 0.00445 0.01259 0.01643 0.02914 1.96446 A31 1.87828 0.00227 0.00723 0.00112 0.00773 1.88601 A32 1.88982 0.00397 0.00416 0.00082 0.00485 1.89468 A33 1.84669 -0.00171 0.00145 -0.00238 -0.00072 1.84597 A34 1.87209 0.00333 -0.01358 0.01150 -0.00206 1.87003 A35 1.97949 -0.00262 0.01059 -0.00605 0.00455 1.98404 A36 1.94870 -0.00087 -0.00052 -0.00283 -0.00342 1.94529 A37 1.87617 -0.00003 -0.00222 -0.00348 -0.00560 1.87057 A38 1.88366 -0.00038 0.00436 0.00277 0.00707 1.89073 A39 1.89986 0.00070 0.00099 -0.00133 -0.00041 1.89945 D1 3.12637 0.00199 -0.02358 0.00223 -0.02137 3.10499 D2 -0.97067 -0.00108 -0.01036 -0.00953 -0.01977 -0.99043 D3 1.04736 -0.00020 0.00179 -0.00952 -0.00764 1.03972 D4 -1.05806 0.00157 -0.02231 -0.00871 -0.03116 -1.08921 D5 1.12810 -0.00151 -0.00908 -0.02046 -0.02955 1.09854 D6 -3.13706 -0.00063 0.00307 -0.02046 -0.01743 3.12869 D7 1.04401 0.00154 -0.01768 0.00281 -0.01495 1.02906 D8 -3.05302 -0.00153 -0.00446 -0.00895 -0.01335 -3.06637 D9 -1.03500 -0.00065 0.00770 -0.00895 -0.00123 -1.03622 D10 -1.08652 -0.00101 -0.05192 0.02989 -0.02368 -1.11020 D11 1.35050 -0.00184 -0.09585 -0.05917 -0.15337 1.19713 D12 3.01268 0.00025 -0.06802 0.02986 -0.03963 2.97304 D13 -0.83349 -0.00058 -0.11195 -0.05921 -0.16932 -1.00281 D14 1.02490 -0.00035 -0.06447 0.04453 -0.02177 1.00312 D15 -2.82127 -0.00117 -0.10840 -0.04453 -0.15146 -2.97273 D16 -2.61277 -0.00366 -0.01984 -0.12463 -0.14557 -2.75835 D17 -0.53348 -0.00397 -0.03204 -0.13311 -0.16620 -0.69968 D18 1.50793 -0.00366 -0.03016 -0.13289 -0.16415 1.34377 D19 1.17587 0.00329 0.02632 -0.01777 0.00961 1.18548 D20 -3.02803 0.00298 0.01411 -0.02624 -0.01101 -3.03904 D21 -0.98662 0.00329 0.01599 -0.02603 -0.00897 -0.99559 D22 0.58601 0.00104 0.13598 0.13746 0.27245 0.85846 D23 2.68665 -0.00043 0.12531 0.12914 0.25409 2.94074 D24 -1.59854 0.00289 0.12040 0.13472 0.25418 -1.34436 D25 3.03244 0.00002 0.08811 0.04974 0.13839 -3.11236 D26 -1.15010 -0.00145 0.07744 0.04142 0.12003 -1.03007 D27 0.84789 0.00186 0.07254 0.04700 0.12012 0.96801 D28 2.99886 0.00087 -0.02674 0.00327 -0.02343 2.97543 D29 -1.19979 0.00098 -0.02628 0.00626 -0.02011 -1.21990 D30 0.91545 0.00051 -0.01812 0.00534 -0.01284 0.90262 D31 0.94700 -0.00101 -0.00595 -0.00658 -0.01246 0.93455 D32 3.03154 -0.00090 -0.00549 -0.00358 -0.00913 3.02241 D33 -1.13641 -0.00137 0.00267 -0.00450 -0.00186 -1.13826 D34 -1.09104 0.00040 -0.01854 0.00985 -0.00858 -1.09962 D35 0.99349 0.00051 -0.01808 0.01285 -0.00525 0.98824 D36 3.10873 0.00004 -0.00993 0.01192 0.00202 3.11075 D37 3.10992 0.00035 -0.02557 -0.04219 -0.06776 3.04216 D38 -1.10447 0.00099 -0.03087 -0.04245 -0.07340 -1.17787 D39 1.04968 -0.00075 -0.02208 -0.05104 -0.07316 0.97652 D40 1.02248 0.00023 0.00121 -0.03326 -0.03192 0.99056 D41 3.09128 0.00086 -0.00408 -0.03352 -0.03756 3.05372 D42 -1.03776 -0.00087 0.00471 -0.04211 -0.03731 -1.07507 D43 -0.96628 -0.00089 -0.00598 -0.03146 -0.03745 -1.00372 D44 1.10252 -0.00025 -0.01128 -0.03172 -0.04308 1.05944 D45 -3.02652 -0.00199 -0.00249 -0.04031 -0.04284 -3.06936 Item Value Threshold Converged? Maximum Force 0.013734 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.397320 0.001800 NO RMS Displacement 0.113927 0.001200 NO Predicted change in Energy=-2.740107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252937 0.398701 -0.107879 2 6 0 0.135640 -0.202934 1.244273 3 7 0 1.418730 0.178440 1.841777 4 6 0 2.566550 -0.238900 1.044425 5 6 0 3.860950 -0.344429 1.839752 6 1 0 4.623264 -0.821418 1.214326 7 1 0 4.265152 0.614908 2.162968 8 1 0 3.699120 -0.963133 2.726420 9 1 0 2.323775 -1.240647 0.671696 10 1 0 2.727490 0.413950 0.165714 11 6 0 1.532167 1.565477 2.301859 12 6 0 0.401162 2.081951 3.175203 13 1 0 0.685612 3.082052 3.512807 14 1 0 -0.552127 2.178069 2.647903 15 1 0 0.255193 1.449795 4.056431 16 1 0 2.452398 1.590851 2.889506 17 1 0 1.687466 2.277658 1.469005 18 1 0 -0.654407 -0.012389 1.975055 19 1 0 0.209700 -1.290062 1.143322 20 1 0 -1.214048 -0.018392 -0.421683 21 1 0 -0.355812 1.487866 -0.068257 22 1 0 0.491165 0.152302 -0.872084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530121 0.000000 3 N 2.577624 1.465871 0.000000 4 C 3.111888 2.439377 1.458572 0.000000 5 C 4.611895 3.775256 2.497566 1.522876 0.000000 6 H 5.197524 4.530143 3.415033 2.144357 1.095354 7 H 5.061286 4.308798 2.897548 2.205759 1.090035 8 H 5.050405 3.933580 2.699251 2.153215 1.093235 9 H 3.151927 2.488500 2.049879 1.096068 2.128490 10 H 2.992997 2.874287 2.139511 1.106457 2.159230 11 C 3.217887 2.489187 1.465747 2.430404 3.047050 12 C 3.746973 3.003280 2.537089 3.823018 4.431804 13 H 4.603325 4.029869 3.429396 4.545277 4.962122 14 H 3.293933 2.848223 2.921067 4.258993 5.146976 15 H 4.324867 3.264052 2.806217 4.155267 4.597216 16 H 4.210033 3.360331 2.039879 2.601027 2.613678 17 H 3.127651 2.934622 2.148928 2.699281 3.425906 18 H 2.160737 1.092942 2.086163 3.360349 4.529570 19 H 2.152082 1.094314 2.026349 2.582530 3.835474 20 H 1.093698 2.152005 3.477574 4.060914 5.565609 21 H 1.094729 2.196147 2.917503 3.572111 4.977839 22 H 1.094720 2.175215 2.868119 2.851889 4.353878 6 7 8 9 10 6 H 0.000000 7 H 1.758180 0.000000 8 H 1.777795 1.768638 0.000000 9 H 2.399552 3.071794 2.488067 0.000000 10 H 2.493928 2.528599 3.065556 1.776708 0.000000 11 C 4.053995 2.896909 3.357053 3.340420 2.705167 12 C 5.486414 4.255262 4.511149 4.582974 4.153439 13 H 6.002099 4.552139 5.105208 5.425975 4.742474 14 H 6.151158 5.087712 5.286437 4.885061 4.475407 15 H 5.684718 4.512429 4.410417 4.793114 4.724713 16 H 3.652113 2.183209 2.846707 3.598973 2.979902 17 H 4.276452 3.144963 4.016288 3.663204 2.500725 18 H 5.393241 4.962950 4.519033 3.475188 3.859107 19 H 4.438943 4.595136 3.845664 2.166607 3.193531 20 H 6.115194 6.091234 5.911202 3.899433 4.008452 21 H 5.636400 5.205164 5.500916 3.895189 3.273345 22 H 4.730273 4.865031 4.948171 2.771646 2.479241 11 12 13 14 15 11 C 0.000000 12 C 1.519423 0.000000 13 H 2.117321 1.093201 0.000000 14 H 2.199841 1.093639 1.759899 0.000000 15 H 2.173147 1.094300 1.773429 1.779354 0.000000 16 H 1.092153 2.128467 2.394518 3.070891 2.491851 17 H 1.106782 2.145691 2.414101 2.532883 3.071081 18 H 2.716168 2.634549 3.706197 2.293751 2.701386 19 H 3.353391 3.941532 4.995631 3.856433 3.999386 20 H 4.179477 4.467431 5.357394 3.832093 4.936371 21 H 3.031161 3.383191 4.055861 2.809349 4.169871 22 H 3.626936 4.484661 5.277169 4.193149 5.101905 16 17 18 19 20 16 H 0.000000 17 H 1.753468 0.000000 18 H 3.613701 3.314328 0.000000 19 H 4.047037 3.875369 1.752401 0.000000 20 H 5.195813 4.155157 2.461217 2.468491 0.000000 21 H 4.079830 2.676178 2.552459 3.082954 1.769263 22 H 4.479444 3.380677 3.073379 2.494293 1.771934 21 22 21 H 0.000000 22 H 1.774046 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571601 1.712739 -0.461883 2 6 0 0.938535 0.918604 0.682603 3 7 0 -0.161760 -0.000577 0.377255 4 6 0 -1.345207 0.677122 -0.140056 5 6 0 -2.632276 -0.118863 0.030280 6 1 0 -3.482419 0.523472 -0.223614 7 1 0 -2.697114 -1.002853 -0.604175 8 1 0 -2.733466 -0.437291 1.071206 9 1 0 -1.444093 1.597140 0.447440 10 1 0 -1.231830 0.969557 -1.201128 11 6 0 0.186671 -1.191281 -0.403279 12 6 0 1.384873 -1.989893 0.081671 13 1 0 1.445709 -2.888230 -0.538311 14 1 0 2.336395 -1.460848 -0.022073 15 1 0 1.264437 -2.298935 1.124494 16 1 0 -0.694916 -1.833120 -0.342909 17 1 0 0.323595 -0.968789 -1.478786 18 1 0 1.711564 0.363478 1.219988 19 1 0 0.500634 1.616994 1.402337 20 1 0 2.344550 2.371093 -0.055316 21 1 0 2.040049 1.066963 -1.211524 22 1 0 0.824042 2.334840 -0.964433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7880882 2.0341921 1.3339589 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5789304023 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.38D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.005757 0.005027 0.002979 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.367755809 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3820372043D-01 E2= -0.1146600299D+00 alpha-beta T2 = 0.2377651853D+00 E2= -0.7278979661D+00 beta-beta T2 = 0.3820372043D-01 E2= -0.1146600299D+00 ANorm= 0.1146373685D+01 E2 = -0.9572180258D+00 EUMP2 = -0.29132497383502D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=2.32D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=9.42D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.97D-04 Max=1.72D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.72D-05 Max=4.17D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.45D-05 Max=1.87D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.94D-06 Max=5.20D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.09D-06 Max=1.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.71D-08 Max=6.85D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-08 Max=1.68D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.52D-09 Max=5.40D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.37D-09 Max=1.30D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.19D-10 Max=1.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.60D-11 Max=7.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.003239085 0.001163902 0.000245235 2 6 0.006252117 -0.002644137 0.001830420 3 7 -0.006479429 0.005467793 0.007193078 4 6 -0.003265720 0.000952584 -0.000776514 5 6 0.001374240 -0.003403715 0.000702236 6 1 0.000263723 0.000032973 0.000994062 7 1 -0.001235720 0.002492172 -0.000576830 8 1 0.000055542 -0.000066671 -0.000145539 9 1 0.000891232 0.000475641 -0.002487609 10 1 -0.000056885 -0.000698389 -0.000428499 11 6 0.005913580 -0.003506809 -0.005984527 12 6 -0.000568232 -0.001237242 0.001424305 13 1 -0.001457320 0.000755792 0.001919886 14 1 0.001072731 -0.001412440 -0.000898772 15 1 -0.000073440 -0.000515673 -0.001386435 16 1 0.000754958 0.003700739 0.001675397 17 1 -0.001072411 -0.000840602 -0.002375648 18 1 0.000016788 0.000701184 0.001058304 19 1 -0.004670317 -0.002128299 -0.001680065 20 1 -0.000474139 0.000235772 -0.001178649 21 1 0.000681301 -0.000373249 0.000986382 22 1 -0.001161682 0.000848674 -0.000110218 ------------------------------------------------------------------- Cartesian Forces: Max 0.007193078 RMS 0.002425593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011363083 RMS 0.002366248 Search for a local minimum. Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -3.02D-03 DEPred=-2.74D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 3.1484D+00 2.0063D+00 Trust test= 1.10D+00 RLast= 6.69D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00224 0.00237 0.00240 0.00386 Eigenvalues --- 0.00881 0.01162 0.03428 0.03879 0.04460 Eigenvalues --- 0.05053 0.05194 0.05197 0.05308 0.05389 Eigenvalues --- 0.05597 0.05664 0.05815 0.05852 0.09549 Eigenvalues --- 0.09686 0.10929 0.13014 0.13290 0.13670 Eigenvalues --- 0.14497 0.15737 0.15908 0.16002 0.16007 Eigenvalues --- 0.16016 0.16053 0.16062 0.16487 0.18158 Eigenvalues --- 0.20903 0.22311 0.24686 0.27541 0.28435 Eigenvalues --- 0.28711 0.28990 0.33261 0.33905 0.34602 Eigenvalues --- 0.34661 0.34731 0.34797 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34864 Eigenvalues --- 0.34966 0.35175 0.36856 0.38078 0.45593 RFO step: Lambda=-2.90566928D-03 EMin= 1.64360305D-03 Quartic linear search produced a step of 0.38456. Iteration 1 RMS(Cart)= 0.09040469 RMS(Int)= 0.00348201 Iteration 2 RMS(Cart)= 0.00503782 RMS(Int)= 0.00066663 Iteration 3 RMS(Cart)= 0.00001398 RMS(Int)= 0.00066656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89151 0.00021 -0.00217 0.00031 -0.00186 2.88965 R2 2.06679 0.00066 -0.00056 0.00262 0.00206 2.06885 R3 2.06874 -0.00040 0.00016 -0.00172 -0.00157 2.06717 R4 2.06872 -0.00090 0.00030 -0.00234 -0.00205 2.06667 R5 2.77010 -0.00330 0.00543 -0.00415 0.00127 2.77137 R6 2.06536 0.00082 0.00190 0.00061 0.00251 2.06788 R7 2.06795 0.00195 -0.00200 0.00445 0.00244 2.07040 R8 2.75630 -0.00001 0.00846 0.00233 0.01079 2.76709 R9 2.76986 -0.00430 0.00593 -0.00511 0.00082 2.77068 R10 2.87782 0.00096 0.00020 0.00382 0.00402 2.88184 R11 2.07127 0.00021 0.00022 0.00066 0.00089 2.07215 R12 2.09090 -0.00008 -0.00082 -0.00104 -0.00186 2.08904 R13 2.06992 -0.00040 0.00077 -0.00029 0.00048 2.07040 R14 2.05987 0.00156 -0.00061 0.00364 0.00303 2.06290 R15 2.06591 -0.00009 -0.00013 -0.00030 -0.00043 2.06549 R16 2.87129 0.00055 -0.00208 0.00338 0.00130 2.87260 R17 2.06387 0.00162 -0.00246 0.00387 0.00141 2.06528 R18 2.09151 0.00110 -0.00069 0.00133 0.00064 2.09215 R19 2.06585 0.00091 0.00038 0.00278 0.00316 2.06901 R20 2.06668 -0.00063 0.00002 -0.00152 -0.00150 2.06518 R21 2.06793 -0.00081 0.00031 -0.00206 -0.00175 2.06617 A1 1.90368 0.00174 -0.00734 0.00909 0.00173 1.90540 A2 1.96392 -0.00230 0.00534 -0.01214 -0.00681 1.95711 A3 1.93454 0.00167 0.00326 0.01503 0.01824 1.95278 A4 1.88307 0.00016 -0.00180 -0.00238 -0.00416 1.87891 A5 1.88724 -0.00120 0.00011 -0.00614 -0.00607 1.88117 A6 1.88923 -0.00010 0.00025 -0.00389 -0.00369 1.88554 A7 2.07167 -0.00941 0.00543 -0.02163 -0.01632 2.05535 A8 1.91638 0.00282 0.00527 -0.00351 0.00151 1.91789 A9 1.90316 0.00014 0.00323 0.00310 0.00640 1.90956 A10 1.89107 0.00157 -0.00615 -0.00699 -0.01335 1.87772 A11 1.80989 0.00713 -0.00873 0.04244 0.03377 1.84366 A12 1.85855 -0.00152 -0.00004 -0.01070 -0.01075 1.84780 A13 1.97312 0.00100 -0.00772 -0.00483 -0.01632 1.95679 A14 2.02849 -0.00394 -0.03109 -0.01975 -0.05263 1.97586 A15 1.96216 0.00109 -0.00202 -0.00386 -0.01017 1.95199 A16 1.98582 -0.00377 0.00284 -0.01262 -0.00979 1.97603 A17 1.84741 0.00218 -0.00088 0.01384 0.01297 1.86038 A18 1.96036 0.00103 0.00085 -0.00003 0.00078 1.96114 A19 1.87814 0.00105 -0.00729 0.00730 0.00004 1.87818 A20 1.90923 0.00112 0.00311 0.00285 0.00595 1.91518 A21 1.87697 -0.00149 0.00072 -0.01075 -0.01002 1.86695 A22 1.90024 0.00200 -0.00217 0.01369 0.01152 1.91176 A23 1.99221 -0.00379 0.00803 -0.01835 -0.01032 1.98190 A24 1.91449 0.00046 -0.00230 0.00151 -0.00083 1.91366 A25 1.86972 0.00075 -0.00188 0.00168 -0.00016 1.86955 A26 1.89618 -0.00066 -0.00114 -0.00008 -0.00126 1.89492 A27 1.88860 0.00133 -0.00082 0.00211 0.00126 1.88986 A28 2.03138 -0.01136 -0.00680 -0.02837 -0.03530 1.99609 A29 1.82977 0.00660 -0.00902 0.03694 0.02802 1.85779 A30 1.96446 0.00158 0.01121 -0.01714 -0.00610 1.95836 A31 1.88601 0.00043 0.00297 0.00166 0.00473 1.89074 A32 1.89468 0.00479 0.00187 0.00838 0.00990 1.90458 A33 1.84597 -0.00127 -0.00028 0.00303 0.00274 1.84872 A34 1.87003 0.00426 -0.00079 0.02759 0.02684 1.89687 A35 1.98404 -0.00297 0.00175 -0.01522 -0.01355 1.97049 A36 1.94529 -0.00120 -0.00131 -0.00775 -0.00918 1.93611 A37 1.87057 -0.00008 -0.00215 0.00153 -0.00055 1.87002 A38 1.89073 -0.00082 0.00272 -0.00171 0.00101 1.89174 A39 1.89945 0.00096 -0.00016 -0.00308 -0.00344 1.89601 D1 3.10499 0.00231 -0.00822 0.02972 0.02149 3.12648 D2 -0.99043 -0.00067 -0.00760 -0.00134 -0.00891 -0.99934 D3 1.03972 -0.00083 -0.00294 -0.01442 -0.01733 1.02238 D4 -1.08921 0.00222 -0.01198 0.02517 0.01314 -1.07607 D5 1.09854 -0.00076 -0.01136 -0.00589 -0.01725 1.08129 D6 3.12869 -0.00092 -0.00670 -0.01897 -0.02568 3.10301 D7 1.02906 0.00168 -0.00575 0.02247 0.01669 1.04575 D8 -3.06637 -0.00130 -0.00513 -0.00859 -0.01370 -3.08007 D9 -1.03622 -0.00146 -0.00047 -0.02167 -0.02213 -1.05835 D10 -1.11020 -0.00053 -0.00911 -0.07395 -0.08394 -1.19414 D11 1.19713 -0.00185 -0.05898 -0.10503 -0.16293 1.03420 D12 2.97304 0.00169 -0.01524 -0.04513 -0.06143 2.91162 D13 -1.00281 0.00038 -0.06511 -0.07621 -0.14042 -1.14322 D14 1.00312 -0.00053 -0.00837 -0.04987 -0.05924 0.94388 D15 -2.97273 -0.00185 -0.05824 -0.08094 -0.13823 -3.11096 D16 -2.75835 -0.00218 -0.05598 0.01974 -0.03679 -2.79513 D17 -0.69968 -0.00157 -0.06391 0.03067 -0.03383 -0.73351 D18 1.34377 -0.00150 -0.06313 0.02610 -0.03760 1.30618 D19 1.18548 0.00154 0.00370 0.05730 0.06158 1.24705 D20 -3.03904 0.00215 -0.00424 0.06822 0.06453 -2.97451 D21 -0.99559 0.00221 -0.00345 0.06365 0.06077 -0.93482 D22 0.85846 0.00088 0.10477 0.01388 0.11818 0.97664 D23 2.94074 -0.00046 0.09771 0.02597 0.12300 3.06374 D24 -1.34436 0.00261 0.09775 0.04264 0.13960 -1.20476 D25 -3.11236 -0.00045 0.05322 -0.01738 0.03666 -3.07570 D26 -1.03007 -0.00179 0.04616 -0.00530 0.04148 -0.98859 D27 0.96801 0.00127 0.04619 0.01138 0.05808 1.02609 D28 2.97543 0.00083 -0.00901 0.00538 -0.00361 2.97181 D29 -1.21990 0.00075 -0.00773 0.00535 -0.00241 -1.22230 D30 0.90262 0.00017 -0.00494 -0.00356 -0.00851 0.89411 D31 0.93455 -0.00037 -0.00479 -0.00920 -0.01398 0.92057 D32 3.02241 -0.00045 -0.00351 -0.00924 -0.01277 3.00964 D33 -1.13826 -0.00103 -0.00071 -0.01815 -0.01887 -1.15713 D34 -1.09962 0.00022 -0.00330 -0.00200 -0.00527 -1.10489 D35 0.98824 0.00014 -0.00202 -0.00203 -0.00406 0.98418 D36 3.11075 -0.00043 0.00078 -0.01094 -0.01016 3.10059 D37 3.04216 0.00129 -0.02606 0.00873 -0.01730 3.02485 D38 -1.17787 0.00228 -0.02823 0.02002 -0.00828 -1.18614 D39 0.97652 0.00035 -0.02813 -0.00174 -0.02982 0.94671 D40 0.99056 -0.00035 -0.01228 -0.02199 -0.03423 0.95633 D41 3.05372 0.00064 -0.01444 -0.01071 -0.02521 3.02852 D42 -1.07507 -0.00129 -0.01435 -0.03247 -0.04674 -1.12182 D43 -1.00372 -0.00152 -0.01440 -0.03067 -0.04507 -1.04879 D44 1.05944 -0.00053 -0.01657 -0.01938 -0.03605 1.02339 D45 -3.06936 -0.00246 -0.01647 -0.04114 -0.05758 -3.12694 Item Value Threshold Converged? Maximum Force 0.011363 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.321886 0.001800 NO RMS Displacement 0.090148 0.001200 NO Predicted change in Energy=-1.992235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238742 0.489195 -0.044834 2 6 0 0.152584 -0.221688 1.251226 3 7 0 1.429064 0.145270 1.873076 4 6 0 2.576553 -0.285920 1.072162 5 6 0 3.872553 -0.364433 1.872074 6 1 0 4.646030 -0.853184 1.269402 7 1 0 4.263369 0.611449 2.166342 8 1 0 3.710675 -0.955940 2.776830 9 1 0 2.346223 -1.296269 0.713645 10 1 0 2.727350 0.346988 0.178433 11 6 0 1.512807 1.566019 2.225412 12 6 0 0.395610 2.053906 3.133476 13 1 0 0.611889 3.084594 3.432898 14 1 0 -0.580339 2.059340 2.641735 15 1 0 0.328927 1.439487 4.035420 16 1 0 2.463450 1.699706 2.747751 17 1 0 1.563524 2.216619 1.331062 18 1 0 -0.631988 -0.085781 2.001831 19 1 0 0.211297 -1.300804 1.071181 20 1 0 -1.201265 0.099820 -0.391968 21 1 0 -0.348206 1.568707 0.094050 22 1 0 0.494837 0.322637 -0.838662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529138 0.000000 3 N 2.564808 1.466546 0.000000 4 C 3.126399 2.431422 1.464281 0.000000 5 C 4.615839 3.774122 2.496084 1.525005 0.000000 6 H 5.233564 4.537639 3.422017 2.154861 1.095608 7 H 5.017294 4.293029 2.887319 2.201782 1.091639 8 H 5.064395 3.940381 2.689829 2.154310 1.093009 9 H 3.231906 2.501153 2.064823 1.096536 2.130719 10 H 2.977880 2.846699 2.144307 1.105471 2.164725 11 C 3.062922 2.448498 1.466180 2.427183 3.069185 12 C 3.598941 2.963150 2.509887 3.805301 4.419122 13 H 4.422023 3.987751 3.426434 4.559972 4.996388 14 H 3.130447 2.770159 2.879618 4.234356 5.127895 15 H 4.227739 3.246896 2.749733 4.099969 4.526751 16 H 4.070099 3.357297 2.061864 2.600596 2.648217 17 H 2.850482 2.818238 2.145308 2.712188 3.505159 18 H 2.161962 1.094273 2.077955 3.346502 4.515017 19 H 2.156878 1.095607 2.053563 2.573796 3.863032 20 H 1.094790 2.153221 3.471473 4.069936 5.575397 21 H 1.093900 2.189831 2.889602 3.598689 4.971238 22 H 1.093637 2.186563 2.873632 2.890525 4.385102 6 7 8 9 10 6 H 0.000000 7 H 1.759568 0.000000 8 H 1.777016 1.770558 0.000000 9 H 2.407136 3.070043 2.496855 0.000000 10 H 2.512362 2.526079 3.068586 1.769747 0.000000 11 C 4.072294 2.912092 3.390422 3.342561 2.674186 12 C 5.476497 4.239763 4.491774 4.569918 4.133142 13 H 6.038303 4.588455 5.134084 5.440056 4.749863 14 H 6.138487 5.077784 5.246233 4.852051 4.465513 15 H 5.616455 4.433839 4.331090 4.752686 4.671438 16 H 3.669662 2.182212 2.934088 3.623147 2.915627 17 H 4.350786 3.250143 4.094586 3.651603 2.485672 18 H 5.383570 4.947495 4.496279 3.463300 3.846716 19 H 4.461671 4.612523 3.908173 2.164661 3.137314 20 H 6.152985 6.055488 5.939955 3.969397 3.977494 21 H 5.673570 5.145615 5.481393 3.981448 3.310402 22 H 4.801967 4.828591 5.004813 2.908288 2.453403 11 12 13 14 15 11 C 0.000000 12 C 1.520113 0.000000 13 H 2.139099 1.094873 0.000000 14 H 2.190423 1.092847 1.760254 0.000000 15 H 2.166498 1.093371 1.774677 1.775765 0.000000 16 H 1.092901 2.133121 2.411560 3.066794 2.506390 17 H 1.107119 2.153879 2.465097 2.517687 3.072737 18 H 2.716354 2.629608 3.694112 2.239126 2.717587 19 H 3.353334 3.942222 4.996989 3.792610 4.038532 20 H 4.045566 4.335576 5.179383 3.664508 4.872161 21 H 2.829502 3.166511 3.790462 2.604862 4.001200 22 H 3.459886 4.334169 5.088058 4.035505 5.003154 16 17 18 19 20 16 H 0.000000 17 H 1.756153 0.000000 18 H 3.650492 3.251346 0.000000 19 H 4.109275 3.777343 1.747433 0.000000 20 H 5.084054 3.885065 2.467549 2.469389 0.000000 21 H 3.868423 2.367425 2.541159 3.082518 1.766791 22 H 4.316725 3.071964 3.083008 2.522588 1.768034 21 22 21 H 0.000000 22 H 1.770131 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578780 1.626335 -0.483418 2 6 0 0.896138 0.939080 0.699774 3 7 0 -0.186261 -0.006703 0.408804 4 6 0 -1.373748 0.662191 -0.126521 5 6 0 -2.644742 -0.169570 0.009079 6 1 0 -3.514428 0.446105 -0.245767 7 1 0 -2.666449 -1.042937 -0.645470 8 1 0 -2.751286 -0.512162 1.041526 9 1 0 -1.510913 1.576272 0.463423 10 1 0 -1.242327 0.974090 -1.178905 11 6 0 0.237000 -1.126665 -0.437493 12 6 0 1.412019 -1.919052 0.112233 13 1 0 1.572385 -2.795497 -0.524065 14 1 0 2.344484 -1.349136 0.116557 15 1 0 1.208710 -2.264019 1.129644 16 1 0 -0.622672 -1.796854 -0.516500 17 1 0 0.467986 -0.805722 -1.471589 18 1 0 1.640829 0.413252 1.305062 19 1 0 0.456838 1.697369 1.357321 20 1 0 2.348311 2.308493 -0.107854 21 1 0 2.067330 0.909964 -1.150312 22 1 0 0.872353 2.213790 -1.076628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9326790 1.9981405 1.3608778 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9361815600 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.34D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.003274 0.006352 -0.006632 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.368975203 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3828722225D-01 E2= -0.1148260447D+00 alpha-beta T2 = 0.2380830098D+00 E2= -0.7285110149D+00 beta-beta T2 = 0.3828722225D-01 E2= -0.1148260447D+00 ANorm= 0.1146585127D+01 E2 = -0.9581631042D+00 EUMP2 = -0.29132713830713D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.12D-03 Max=7.95D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.00D-04 Max=1.67D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.85D-05 Max=3.58D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-05 Max=1.61D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.90D-06 Max=4.78D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.12D-06 Max=1.26D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.14D-07 Max=3.18D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.26D-08 Max=7.27D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.07D-08 Max=1.83D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.98D-09 Max=5.54D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.42D-09 Max=1.34D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.26D-10 Max=1.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.91D-11 Max=8.00D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000262748 0.000441951 -0.000623571 2 6 0.002350889 -0.003302373 0.002764981 3 7 -0.002108589 0.003877012 0.001489091 4 6 -0.001014091 -0.000123638 0.000194657 5 6 0.000832971 -0.001378407 0.000381355 6 1 -0.000379150 0.000254705 0.000467003 7 1 -0.001148835 0.001232920 -0.000362739 8 1 -0.000103800 0.000035534 -0.000146057 9 1 -0.000248948 0.000737097 -0.000947438 10 1 0.000258219 0.000118930 -0.000156903 11 6 0.004266814 -0.001666161 -0.003104550 12 6 -0.000584128 0.000914304 0.001384768 13 1 -0.000471104 -0.000408687 0.000779777 14 1 0.000416113 -0.000659152 -0.000328252 15 1 0.000114359 -0.000623069 -0.000685128 16 1 0.000298604 0.001305729 0.000858073 17 1 -0.000332221 -0.000929907 -0.000569316 18 1 -0.000769280 0.000718741 -0.000617524 19 1 -0.001572146 -0.000515396 -0.000921152 20 1 0.000032419 0.000419858 -0.000635435 21 1 0.000191961 -0.000396206 0.000367590 22 1 0.000232688 -0.000053785 0.000410766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004266814 RMS 0.001240876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004528703 RMS 0.001040343 Search for a local minimum. Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.16D-03 DEPred=-1.99D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 3.3741D+00 1.2565D+00 Trust test= 1.09D+00 RLast= 4.19D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00221 0.00237 0.00240 0.00415 Eigenvalues --- 0.00986 0.01424 0.03603 0.04082 0.04435 Eigenvalues --- 0.05053 0.05165 0.05265 0.05297 0.05379 Eigenvalues --- 0.05592 0.05600 0.05688 0.05750 0.09324 Eigenvalues --- 0.09582 0.10500 0.12841 0.13082 0.13440 Eigenvalues --- 0.14582 0.14997 0.15842 0.15970 0.16005 Eigenvalues --- 0.16012 0.16049 0.16093 0.16266 0.16994 Eigenvalues --- 0.19978 0.20776 0.24462 0.26740 0.28435 Eigenvalues --- 0.28702 0.28985 0.33401 0.33910 0.34270 Eigenvalues --- 0.34666 0.34718 0.34777 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34843 0.34851 Eigenvalues --- 0.34878 0.34999 0.36950 0.37633 0.42451 RFO step: Lambda=-7.68752777D-04 EMin= 1.77284020D-03 Quartic linear search produced a step of 0.19427. Iteration 1 RMS(Cart)= 0.04761288 RMS(Int)= 0.00101042 Iteration 2 RMS(Cart)= 0.00156189 RMS(Int)= 0.00009055 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00009053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88965 0.00055 -0.00036 0.00405 0.00369 2.89334 R2 2.06885 0.00002 0.00040 -0.00003 0.00037 2.06922 R3 2.06717 -0.00036 -0.00030 -0.00125 -0.00156 2.06561 R4 2.06667 -0.00013 -0.00040 -0.00060 -0.00100 2.06567 R5 2.77137 0.00018 0.00025 0.00231 0.00256 2.77393 R6 2.06788 0.00022 0.00049 0.00043 0.00092 2.06880 R7 2.07040 0.00057 0.00047 0.00116 0.00164 2.07204 R8 2.76709 -0.00136 0.00210 -0.00189 0.00021 2.76730 R9 2.77068 -0.00219 0.00016 -0.00468 -0.00452 2.76616 R10 2.88184 -0.00051 0.00078 -0.00036 0.00042 2.88226 R11 2.07215 -0.00032 0.00017 -0.00154 -0.00137 2.07078 R12 2.08904 0.00023 -0.00036 0.00039 0.00003 2.08907 R13 2.07040 -0.00064 0.00009 -0.00194 -0.00185 2.06855 R14 2.06290 0.00059 0.00059 0.00108 0.00167 2.06456 R15 2.06549 -0.00012 -0.00008 -0.00062 -0.00070 2.06479 R16 2.87260 0.00082 0.00025 0.00399 0.00424 2.87684 R17 2.06528 0.00083 0.00027 0.00252 0.00280 2.06808 R18 2.09215 -0.00010 0.00012 -0.00175 -0.00163 2.09053 R19 2.06901 -0.00026 0.00061 -0.00140 -0.00078 2.06823 R20 2.06518 -0.00023 -0.00029 -0.00062 -0.00091 2.06427 R21 2.06617 -0.00022 -0.00034 -0.00038 -0.00072 2.06545 A1 1.90540 0.00139 0.00034 0.01128 0.01161 1.91702 A2 1.95711 -0.00075 -0.00132 -0.00636 -0.00769 1.94942 A3 1.95278 -0.00070 0.00354 -0.00557 -0.00205 1.95073 A4 1.87891 -0.00017 -0.00081 0.00047 -0.00032 1.87859 A5 1.88117 -0.00018 -0.00118 0.00012 -0.00108 1.88008 A6 1.88554 0.00044 -0.00072 0.00040 -0.00035 1.88520 A7 2.05535 -0.00383 -0.00317 -0.01255 -0.01574 2.03961 A8 1.91789 0.00030 0.00029 -0.00600 -0.00577 1.91212 A9 1.90956 -0.00017 0.00124 -0.00503 -0.00369 1.90587 A10 1.87772 0.00173 -0.00259 0.01042 0.00768 1.88540 A11 1.84366 0.00263 0.00656 0.01373 0.02028 1.86394 A12 1.84780 -0.00029 -0.00209 0.00147 -0.00071 1.84709 A13 1.95679 -0.00028 -0.00317 0.00808 0.00453 1.96132 A14 1.97586 0.00158 -0.01023 0.01912 0.00870 1.98456 A15 1.95199 -0.00163 -0.00198 -0.00401 -0.00645 1.94554 A16 1.97603 -0.00270 -0.00190 -0.01224 -0.01418 1.96185 A17 1.86038 0.00081 0.00252 0.00845 0.01103 1.87140 A18 1.96114 0.00086 0.00015 -0.00279 -0.00273 1.95841 A19 1.87818 0.00144 0.00001 0.01256 0.01262 1.89081 A20 1.91518 0.00044 0.00116 -0.00287 -0.00181 1.91336 A21 1.86695 -0.00070 -0.00195 -0.00132 -0.00326 1.86369 A22 1.91176 0.00069 0.00224 0.00691 0.00916 1.92092 A23 1.98190 -0.00241 -0.00200 -0.01782 -0.01984 1.96206 A24 1.91366 0.00018 -0.00016 0.00075 0.00053 1.91419 A25 1.86955 0.00083 -0.00003 0.00542 0.00544 1.87499 A26 1.89492 -0.00007 -0.00024 0.00316 0.00288 1.89780 A27 1.88986 0.00087 0.00024 0.00239 0.00256 1.89241 A28 1.99609 -0.00453 -0.00686 -0.01914 -0.02604 1.97005 A29 1.85779 0.00244 0.00544 0.01118 0.01657 1.87436 A30 1.95836 0.00056 -0.00118 -0.00078 -0.00201 1.95635 A31 1.89074 -0.00002 0.00092 -0.00475 -0.00372 1.88703 A32 1.90458 0.00223 0.00192 0.01034 0.01212 1.91670 A33 1.84872 -0.00043 0.00053 0.00462 0.00511 1.85383 A34 1.89687 0.00170 0.00521 0.01286 0.01812 1.91498 A35 1.97049 -0.00106 -0.00263 -0.00754 -0.01027 1.96021 A36 1.93611 -0.00112 -0.00178 -0.00961 -0.01149 1.92462 A37 1.87002 0.00014 -0.00011 0.00596 0.00589 1.87591 A38 1.89174 -0.00009 0.00020 0.00100 0.00125 1.89298 A39 1.89601 0.00050 -0.00067 -0.00180 -0.00269 1.89333 D1 3.12648 0.00029 0.00417 -0.02188 -0.01771 3.10877 D2 -0.99934 -0.00006 -0.00173 -0.02262 -0.02430 -1.02364 D3 1.02238 -0.00034 -0.00337 -0.02712 -0.03049 0.99190 D4 -1.07607 0.00052 0.00255 -0.01783 -0.01531 -1.09138 D5 1.08129 0.00017 -0.00335 -0.01857 -0.02190 1.05939 D6 3.10301 -0.00011 -0.00499 -0.02307 -0.02808 3.07493 D7 1.04575 0.00004 0.00324 -0.02594 -0.02272 1.02303 D8 -3.08007 -0.00031 -0.00266 -0.02668 -0.02931 -3.10938 D9 -1.05835 -0.00059 -0.00430 -0.03118 -0.03549 -1.09384 D10 -1.19414 0.00072 -0.01631 0.03224 0.01587 -1.17828 D11 1.03420 -0.00043 -0.03165 0.04978 0.01828 1.05248 D12 2.91162 0.00170 -0.01193 0.04084 0.02884 2.94046 D13 -1.14322 0.00055 -0.02728 0.05838 0.03126 -1.11197 D14 0.94388 0.00006 -0.01151 0.02829 0.01659 0.96047 D15 -3.11096 -0.00109 -0.02685 0.04583 0.01900 -3.09196 D16 -2.79513 -0.00019 -0.00715 0.01487 0.00770 -2.78743 D17 -0.73351 0.00056 -0.00657 0.02879 0.02216 -0.71135 D18 1.30618 0.00068 -0.00730 0.03085 0.02347 1.32964 D19 1.24705 -0.00075 0.01196 -0.01459 -0.00254 1.24452 D20 -2.97451 0.00000 0.01254 -0.00067 0.01191 -2.96259 D21 -0.93482 0.00012 0.01181 0.00139 0.01323 -0.92160 D22 0.97664 0.00072 0.02296 0.03378 0.05683 1.03347 D23 3.06374 -0.00032 0.02390 0.02413 0.04787 3.11162 D24 -1.20476 0.00089 0.02712 0.03589 0.06290 -1.14187 D25 -3.07570 0.00027 0.00712 0.05753 0.06486 -3.01084 D26 -0.98859 -0.00077 0.00806 0.04788 0.05590 -0.93269 D27 1.02609 0.00044 0.01128 0.05964 0.07092 1.09701 D28 2.97181 0.00051 -0.00070 0.03338 0.03267 3.00449 D29 -1.22230 0.00047 -0.00047 0.03343 0.03290 -1.18940 D30 0.89411 0.00007 -0.00165 0.02488 0.02322 0.91733 D31 0.92057 0.00015 -0.00271 0.02192 0.01924 0.93981 D32 3.00964 0.00011 -0.00248 0.02197 0.01947 3.02911 D33 -1.15713 -0.00029 -0.00367 0.01343 0.00979 -1.14735 D34 -1.10489 -0.00005 -0.00102 0.01805 0.01706 -1.08782 D35 0.98418 -0.00009 -0.00079 0.01810 0.01729 1.00147 D36 3.10059 -0.00049 -0.00197 0.00956 0.00761 3.10820 D37 3.02485 0.00010 -0.00336 -0.04852 -0.05182 2.97303 D38 -1.18614 0.00076 -0.00161 -0.03715 -0.03877 -1.22492 D39 0.94671 -0.00018 -0.00579 -0.05203 -0.05769 0.88901 D40 0.95633 -0.00014 -0.00665 -0.04740 -0.05409 0.90224 D41 3.02852 0.00051 -0.00490 -0.03604 -0.04104 2.98748 D42 -1.12182 -0.00042 -0.00908 -0.05091 -0.05996 -1.18178 D43 -1.04879 -0.00080 -0.00876 -0.05576 -0.06454 -1.11334 D44 1.02339 -0.00014 -0.00700 -0.04440 -0.05149 0.97190 D45 -3.12694 -0.00107 -0.01119 -0.05927 -0.07041 3.08583 Item Value Threshold Converged? Maximum Force 0.004529 0.000450 NO RMS Force 0.001040 0.000300 NO Maximum Displacement 0.151177 0.001800 NO RMS Displacement 0.047992 0.001200 NO Predicted change in Energy=-4.874903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.226867 0.469104 -0.069641 2 6 0 0.137023 -0.216057 1.250350 3 7 0 1.417439 0.159926 1.861830 4 6 0 2.565667 -0.286086 1.069941 5 6 0 3.848328 -0.353174 1.892494 6 1 0 4.646220 -0.820186 1.306419 7 1 0 4.200876 0.635382 2.195919 8 1 0 3.677924 -0.950097 2.791663 9 1 0 2.336722 -1.293861 0.705558 10 1 0 2.729128 0.346318 0.178065 11 6 0 1.515782 1.582072 2.194254 12 6 0 0.436713 2.038601 3.166241 13 1 0 0.656339 3.053604 3.511748 14 1 0 -0.554502 2.055406 2.707473 15 1 0 0.405071 1.376456 4.035256 16 1 0 2.489582 1.740767 2.667751 17 1 0 1.502995 2.222069 1.292007 18 1 0 -0.654500 -0.038847 1.985596 19 1 0 0.165579 -1.301426 1.097330 20 1 0 -1.182405 0.081748 -0.438285 21 1 0 -0.332586 1.550231 0.052015 22 1 0 0.525677 0.287767 -0.841443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531091 0.000000 3 N 2.555370 1.467901 0.000000 4 C 3.109213 2.436342 1.464392 0.000000 5 C 4.597100 3.768943 2.484639 1.525225 0.000000 6 H 5.225207 4.549832 3.419668 2.160991 1.094630 7 H 4.976477 4.258398 2.843448 2.188799 1.092520 8 H 5.044659 3.930959 2.684499 2.154611 1.092638 9 H 3.206395 2.509409 2.072570 1.095811 2.139781 10 H 2.968896 2.860956 2.142507 1.105486 2.163599 11 C 3.066064 2.454627 1.463787 2.419989 3.045817 12 C 3.657130 2.973875 2.488520 3.785642 4.356849 13 H 4.504003 4.009275 3.416851 4.556477 4.941347 14 H 3.214974 2.785849 2.862954 4.230786 5.084324 15 H 4.251213 3.219262 2.688608 4.028065 4.408975 16 H 4.060732 3.372346 2.073175 2.582038 2.613772 17 H 2.814143 2.795009 2.141133 2.733026 3.534550 18 H 2.159834 1.094759 2.085128 3.356937 4.514745 19 H 2.156527 1.096474 2.070547 2.606163 3.885113 20 H 1.094986 2.163578 3.472150 4.056857 5.561471 21 H 1.093075 2.185478 2.875928 3.578841 4.948772 22 H 1.093108 2.186433 2.849433 2.853815 4.350313 6 7 8 9 10 6 H 0.000000 7 H 1.763014 0.000000 8 H 1.777758 1.772606 0.000000 9 H 2.432937 3.068913 2.503763 0.000000 10 H 2.511803 2.514226 3.067865 1.767037 0.000000 11 C 4.044592 2.847096 3.382843 3.340830 2.657877 12 C 5.417707 4.132732 4.424711 4.557444 4.128945 13 H 5.982380 4.488090 5.067358 5.440481 4.768573 14 H 6.105693 4.989166 5.191682 4.856380 4.483426 15 H 5.500830 4.282580 4.203681 4.684950 4.619561 16 H 3.614248 2.091179 2.944191 3.616979 2.863635 17 H 4.374401 3.257790 4.128186 3.660709 2.502541 18 H 5.400870 4.906476 4.500002 3.487258 3.855446 19 H 4.511258 4.608877 3.915452 2.206219 3.183063 20 H 6.150638 6.018742 5.926218 3.947776 3.968624 21 H 5.655166 5.097603 5.462737 3.954893 3.292323 22 H 4.777002 4.780533 4.966732 2.859133 2.428585 11 12 13 14 15 11 C 0.000000 12 C 1.522357 0.000000 13 H 2.154029 1.094459 0.000000 14 H 2.184838 1.092364 1.763347 0.000000 15 H 2.159918 1.092989 1.774830 1.773348 0.000000 16 H 1.094381 2.133417 2.407623 3.060559 2.519519 17 H 1.106259 2.164110 2.517047 2.502921 3.073421 18 H 2.716808 2.626873 3.689267 2.217431 2.706821 19 H 3.367618 3.938234 5.003653 3.792017 3.982438 20 H 4.057271 4.409470 5.274056 3.766348 4.920256 21 H 2.829605 3.244801 3.899725 2.712177 4.054694 22 H 3.445430 4.374342 5.159186 4.109275 4.998198 16 17 18 19 20 16 H 0.000000 17 H 1.760022 0.000000 18 H 3.676631 3.201186 0.000000 19 H 4.137892 3.773804 1.748042 0.000000 20 H 5.087562 3.845290 2.483631 2.467457 0.000000 21 H 3.852663 2.314801 2.523397 3.077791 1.766077 22 H 4.275813 3.041100 3.080851 2.532596 1.767067 21 22 21 H 0.000000 22 H 1.768813 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606469 1.612606 -0.476981 2 6 0 0.937868 0.908435 0.706807 3 7 0 -0.170806 -0.002287 0.396707 4 6 0 -1.345447 0.704488 -0.118201 5 6 0 -2.624573 -0.114237 0.022642 6 1 0 -3.492941 0.497468 -0.241879 7 1 0 -2.631616 -0.991425 -0.628581 8 1 0 -2.734060 -0.450664 1.056416 9 1 0 -1.456509 1.621586 0.471203 10 1 0 -1.217640 1.015420 -1.171333 11 6 0 0.208533 -1.116223 -0.473880 12 6 0 1.309833 -1.983206 0.120299 13 1 0 1.433412 -2.888067 -0.482854 14 1 0 2.274049 -1.470384 0.143962 15 1 0 1.049977 -2.279613 1.139732 16 1 0 -0.679435 -1.740911 -0.611528 17 1 0 0.504519 -0.773337 -1.483153 18 1 0 1.689404 0.347298 1.271447 19 1 0 0.544577 1.662086 1.399330 20 1 0 2.390754 2.285274 -0.114476 21 1 0 2.072596 0.898680 -1.160975 22 1 0 0.892454 2.211418 -1.048374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8833641 2.0343344 1.3698007 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2752275696 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.38D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.003262 -0.000785 0.014330 Ang= -1.69 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.369285198 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0014 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829639065D-01 E2= -0.1148491572D+00 alpha-beta T2 = 0.2380729092D+00 E2= -0.7285328189D+00 beta-beta T2 = 0.3829639065D-01 E2= -0.1148491572D+00 ANorm= 0.1146588719D+01 E2 = -0.9582311333D+00 EUMP2 = -0.29132751633136D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.63D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=7.86D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.99D-04 Max=1.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.72D-05 Max=3.11D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-05 Max=1.47D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-06 Max=4.04D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-06 Max=1.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=3.49D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.93D-08 Max=8.10D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-08 Max=2.05D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.68D-09 Max=4.62D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.37D-09 Max=1.20D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.18D-10 Max=1.40D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.50D-11 Max=7.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000542726 0.000221762 -0.000055735 2 6 0.001241398 -0.000337191 0.000363299 3 7 0.000080344 -0.000417206 0.001302164 4 6 -0.000562620 0.000648916 -0.000049972 5 6 0.000074204 -0.000381917 -0.000147102 6 1 -0.000091314 0.000085805 -0.000025245 7 1 0.000201220 -0.000473572 -0.000171817 8 1 -0.000007300 0.000070680 0.000015143 9 1 -0.000504359 0.000023400 -0.000225327 10 1 0.000375845 -0.000052921 -0.000254454 11 6 -0.000041297 -0.000486123 -0.000355653 12 6 -0.000419362 0.000941568 0.000101475 13 1 -0.000268548 -0.000086107 -0.000022526 14 1 -0.000254136 0.000098922 0.000045564 15 1 0.000338735 -0.000364152 -0.000308798 16 1 -0.000958429 -0.000285666 -0.000421783 17 1 0.000054685 0.000131221 0.000129007 18 1 0.000184056 0.000367048 -0.000227117 19 1 0.000683987 0.000135210 0.000161892 20 1 0.000093138 0.000149444 0.000056783 21 1 -0.000050295 0.000216559 -0.000037482 22 1 0.000372774 -0.000205680 0.000127683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302164 RMS 0.000387685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002031466 RMS 0.000490501 Search for a local minimum. Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -3.78D-04 DEPred=-4.87D-04 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 3.3741D+00 7.8180D-01 Trust test= 7.75D-01 RLast= 2.61D-01 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 1 0 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00226 0.00239 0.00248 0.00433 Eigenvalues --- 0.00953 0.01398 0.03734 0.04035 0.04626 Eigenvalues --- 0.05069 0.05181 0.05359 0.05380 0.05404 Eigenvalues --- 0.05536 0.05582 0.05615 0.05717 0.09110 Eigenvalues --- 0.09467 0.10021 0.12811 0.12917 0.13481 Eigenvalues --- 0.13767 0.14882 0.15834 0.16005 0.16007 Eigenvalues --- 0.16037 0.16082 0.16143 0.16247 0.17312 Eigenvalues --- 0.20542 0.21126 0.25112 0.26536 0.28450 Eigenvalues --- 0.28649 0.29014 0.33158 0.33822 0.34415 Eigenvalues --- 0.34688 0.34708 0.34788 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.34828 0.34843 0.34872 Eigenvalues --- 0.34997 0.35165 0.37211 0.38708 0.41536 RFO step: Lambda=-2.70615054D-04 EMin= 1.97600144D-03 Quartic linear search produced a step of -0.13761. Iteration 1 RMS(Cart)= 0.04863650 RMS(Int)= 0.00069150 Iteration 2 RMS(Cart)= 0.00123712 RMS(Int)= 0.00003797 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00003796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89334 0.00012 -0.00051 0.00104 0.00054 2.89388 R2 2.06922 -0.00015 -0.00005 -0.00031 -0.00036 2.06887 R3 2.06561 0.00021 0.00021 -0.00019 0.00002 2.06563 R4 2.06567 0.00020 0.00014 -0.00037 -0.00023 2.06544 R5 2.77393 -0.00203 -0.00035 0.00111 0.00076 2.77469 R6 2.06880 -0.00023 -0.00013 -0.00098 -0.00111 2.06769 R7 2.07204 -0.00014 -0.00023 -0.00005 -0.00028 2.07176 R8 2.76730 0.00009 -0.00003 0.00252 0.00249 2.76979 R9 2.76616 -0.00034 0.00062 0.00115 0.00177 2.76793 R10 2.88226 0.00000 -0.00006 -0.00056 -0.00062 2.88164 R11 2.07078 0.00016 0.00019 -0.00070 -0.00051 2.07027 R12 2.08907 0.00023 0.00000 -0.00025 -0.00026 2.08881 R13 2.06855 -0.00009 0.00025 -0.00070 -0.00044 2.06811 R14 2.06456 -0.00041 -0.00023 0.00028 0.00005 2.06461 R15 2.06479 -0.00003 0.00010 -0.00055 -0.00046 2.06433 R16 2.87684 0.00049 -0.00058 0.00296 0.00237 2.87921 R17 2.06808 -0.00108 -0.00038 -0.00235 -0.00274 2.06534 R18 2.09053 -0.00003 0.00022 -0.00107 -0.00084 2.08968 R19 2.06823 -0.00014 0.00011 -0.00028 -0.00017 2.06806 R20 2.06427 0.00021 0.00013 -0.00002 0.00011 2.06438 R21 2.06545 -0.00003 0.00010 -0.00061 -0.00051 2.06494 A1 1.91702 0.00016 -0.00160 0.00300 0.00140 1.91842 A2 1.94942 0.00018 0.00106 -0.00088 0.00018 1.94960 A3 1.95073 -0.00061 0.00028 -0.00157 -0.00129 1.94944 A4 1.87859 -0.00011 0.00004 -0.00108 -0.00104 1.87755 A5 1.88008 0.00022 0.00015 0.00003 0.00018 1.88026 A6 1.88520 0.00017 0.00005 0.00049 0.00054 1.88574 A7 2.03961 -0.00023 0.00217 -0.00609 -0.00394 2.03567 A8 1.91212 -0.00012 0.00079 -0.00604 -0.00525 1.90686 A9 1.90587 0.00043 0.00051 0.00255 0.00305 1.90892 A10 1.88540 0.00017 -0.00106 0.00175 0.00068 1.88608 A11 1.86394 -0.00042 -0.00279 0.00569 0.00290 1.86684 A12 1.84709 0.00020 0.00010 0.00332 0.00344 1.85053 A13 1.96132 -0.00162 -0.00062 -0.01014 -0.01096 1.95036 A14 1.98456 -0.00071 -0.00120 -0.00994 -0.01133 1.97322 A15 1.94554 0.00191 0.00089 -0.00743 -0.00678 1.93876 A16 1.96185 0.00150 0.00195 -0.00416 -0.00221 1.95964 A17 1.87140 -0.00087 -0.00152 0.00177 0.00025 1.87165 A18 1.95841 -0.00008 0.00038 0.00242 0.00281 1.96122 A19 1.89081 -0.00032 -0.00174 0.00285 0.00111 1.89192 A20 1.91336 -0.00041 0.00025 0.00024 0.00051 1.91387 A21 1.86369 0.00010 0.00045 -0.00300 -0.00255 1.86114 A22 1.92092 -0.00020 -0.00126 0.00312 0.00186 1.92278 A23 1.96206 0.00042 0.00273 -0.00627 -0.00354 1.95852 A24 1.91419 -0.00001 -0.00007 -0.00062 -0.00068 1.91351 A25 1.87499 -0.00018 -0.00075 0.00106 0.00031 1.87530 A26 1.89780 0.00008 -0.00040 0.00178 0.00139 1.89919 A27 1.89241 -0.00011 -0.00035 0.00116 0.00081 1.89322 A28 1.97005 -0.00014 0.00358 -0.00821 -0.00462 1.96542 A29 1.87436 -0.00010 -0.00228 0.00346 0.00118 1.87554 A30 1.95635 0.00024 0.00028 -0.00048 -0.00021 1.95614 A31 1.88703 0.00021 0.00051 0.00030 0.00080 1.88783 A32 1.91670 -0.00019 -0.00167 0.00355 0.00189 1.91859 A33 1.85383 -0.00001 -0.00070 0.00204 0.00134 1.85516 A34 1.91498 0.00042 -0.00249 0.01107 0.00858 1.92357 A35 1.96021 0.00033 0.00141 -0.00303 -0.00162 1.95859 A36 1.92462 -0.00093 0.00158 -0.01066 -0.00907 1.91555 A37 1.87591 -0.00027 -0.00081 0.00109 0.00027 1.87618 A38 1.89298 0.00026 -0.00017 0.00259 0.00243 1.89542 A39 1.89333 0.00021 0.00037 -0.00068 -0.00032 1.89300 D1 3.10877 -0.00014 0.00244 -0.00236 0.00007 3.10884 D2 -1.02364 -0.00018 0.00334 -0.00966 -0.00631 -1.02996 D3 0.99190 0.00023 0.00420 -0.00761 -0.00342 0.98848 D4 -1.09138 -0.00005 0.00211 -0.00229 -0.00018 -1.09156 D5 1.05939 -0.00009 0.00301 -0.00959 -0.00657 1.05282 D6 3.07493 0.00032 0.00386 -0.00754 -0.00367 3.07126 D7 1.02303 -0.00013 0.00313 -0.00338 -0.00026 1.02277 D8 -3.10938 -0.00017 0.00403 -0.01069 -0.00665 -3.11603 D9 -1.09384 0.00024 0.00488 -0.00863 -0.00375 -1.09759 D10 -1.17828 -0.00037 -0.00218 0.00173 -0.00049 -1.17877 D11 1.05248 0.00025 -0.00252 -0.02605 -0.02853 1.02395 D12 2.94046 -0.00019 -0.00397 0.01285 0.00883 2.94929 D13 -1.11197 0.00044 -0.00430 -0.01493 -0.01920 -1.13117 D14 0.96047 -0.00029 -0.00228 0.00543 0.00312 0.96359 D15 -3.09196 0.00034 -0.00261 -0.02235 -0.02491 -3.11687 D16 -2.78743 0.00028 -0.00106 0.04220 0.04115 -2.74628 D17 -0.71135 0.00020 -0.00305 0.04442 0.04139 -0.66996 D18 1.32964 -0.00026 -0.00323 0.04321 0.04000 1.36965 D19 1.24452 0.00099 0.00035 0.07062 0.07095 1.31546 D20 -2.96259 0.00091 -0.00164 0.07284 0.07118 -2.89141 D21 -0.92160 0.00045 -0.00182 0.07163 0.06980 -0.85180 D22 1.03347 0.00034 -0.00782 -0.03324 -0.04109 0.99238 D23 3.11162 0.00045 -0.00659 -0.03546 -0.04206 3.06956 D24 -1.14187 0.00050 -0.00866 -0.03116 -0.03983 -1.18170 D25 -3.01084 -0.00085 -0.00893 -0.06214 -0.07106 -3.08190 D26 -0.93269 -0.00073 -0.00769 -0.06436 -0.07203 -1.00472 D27 1.09701 -0.00068 -0.00976 -0.06006 -0.06980 1.02720 D28 3.00449 -0.00038 -0.00450 0.00256 -0.00193 3.00255 D29 -1.18940 -0.00048 -0.00453 0.00192 -0.00260 -1.19200 D30 0.91733 -0.00035 -0.00319 -0.00118 -0.00437 0.91295 D31 0.93981 0.00000 -0.00265 0.00102 -0.00163 0.93818 D32 3.02911 -0.00009 -0.00268 0.00038 -0.00230 3.02681 D33 -1.14735 0.00004 -0.00135 -0.00272 -0.00407 -1.15142 D34 -1.08782 0.00029 -0.00235 0.00286 0.00051 -1.08731 D35 1.00147 0.00020 -0.00238 0.00223 -0.00015 1.00132 D36 3.10820 0.00033 -0.00105 -0.00088 -0.00193 3.10627 D37 2.97303 -0.00011 0.00713 -0.03675 -0.02963 2.94340 D38 -1.22492 0.00005 0.00534 -0.02986 -0.02453 -1.24945 D39 0.88901 -0.00011 0.00794 -0.04027 -0.03233 0.85668 D40 0.90224 -0.00003 0.00744 -0.03629 -0.02884 0.87340 D41 2.98748 0.00012 0.00565 -0.02939 -0.02374 2.96374 D42 -1.18178 -0.00004 0.00825 -0.03981 -0.03154 -1.21332 D43 -1.11334 -0.00004 0.00888 -0.04077 -0.03189 -1.14523 D44 0.97190 0.00012 0.00709 -0.03388 -0.02679 0.94511 D45 3.08583 -0.00005 0.00969 -0.04429 -0.03459 3.05124 Item Value Threshold Converged? Maximum Force 0.002031 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.182936 0.001800 NO RMS Displacement 0.048832 0.001200 NO Predicted change in Energy=-1.514264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225926 0.473379 -0.022983 2 6 0 0.157021 -0.226066 1.284395 3 7 0 1.439298 0.160174 1.886473 4 6 0 2.575550 -0.267620 1.065361 5 6 0 3.861606 -0.388130 1.875822 6 1 0 4.649921 -0.841995 1.267323 7 1 0 4.228367 0.583348 2.215490 8 1 0 3.686118 -1.017306 2.751419 9 1 0 2.329083 -1.254735 0.659076 10 1 0 2.742954 0.398303 0.199149 11 6 0 1.520758 1.589737 2.194908 12 6 0 0.400372 2.054869 3.116744 13 1 0 0.606616 3.065512 3.482400 14 1 0 -0.567435 2.079812 2.610667 15 1 0 0.324956 1.382433 3.974752 16 1 0 2.473230 1.761953 2.702490 17 1 0 1.539428 2.211769 1.280825 18 1 0 -0.629858 -0.060079 2.026341 19 1 0 0.194314 -1.309343 1.119905 20 1 0 -1.179721 0.081074 -0.390345 21 1 0 -0.343462 1.551372 0.114677 22 1 0 0.523017 0.311258 -0.802352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531375 0.000000 3 N 2.552859 1.468303 0.000000 4 C 3.095455 2.428783 1.465708 0.000000 5 C 4.588635 3.754997 2.483612 1.524896 0.000000 6 H 5.212387 4.534954 3.419911 2.161876 1.094397 7 H 4.986340 4.254168 2.840112 2.186034 1.092547 8 H 5.022304 3.902915 2.680073 2.153643 1.092396 9 H 3.159059 2.483352 2.073689 1.095541 2.140117 10 H 2.978125 2.873089 2.145526 1.105351 2.163583 11 C 3.035820 2.446621 1.464725 2.416245 3.081127 12 C 3.570888 2.935879 2.486525 3.785965 4.414553 13 H 4.438467 3.983447 3.417797 4.563831 5.010359 14 H 3.103767 2.756974 2.869920 4.216250 5.123196 15 H 4.136633 3.139027 2.663942 4.031427 4.477532 16 H 4.046488 3.365715 2.073788 2.609564 2.689577 17 H 2.799713 2.802517 2.141466 2.695801 3.536383 18 H 2.155798 1.094173 2.085541 3.352789 4.505943 19 H 2.158909 1.096328 2.072943 2.599702 3.856044 20 H 1.094798 2.164710 3.471226 4.042614 5.547129 21 H 1.093085 2.185867 2.872791 3.568357 4.954382 22 H 1.092985 2.185677 2.844674 2.834845 4.336811 6 7 8 9 10 6 H 0.000000 7 H 1.763046 0.000000 8 H 1.778255 1.772948 0.000000 9 H 2.434463 3.067288 2.505158 0.000000 10 H 2.513137 2.511240 3.067179 1.765037 0.000000 11 C 4.070061 2.888666 3.434408 3.332145 2.626087 12 C 5.465423 4.198950 4.513075 4.551213 4.091975 13 H 6.043467 4.569823 5.165953 5.440826 4.738954 14 H 6.128812 5.039374 5.263521 4.828843 4.427365 15 H 5.566289 4.355475 4.307284 4.686671 4.590251 16 H 3.684866 2.169513 3.032783 3.646468 2.863391 17 H 4.358993 3.279596 4.147029 3.609263 2.430464 18 H 5.391063 4.904297 4.479918 3.471591 3.863237 19 H 4.482475 4.588701 3.865207 2.184625 3.203031 20 H 6.130631 6.024124 5.895210 3.898381 3.979386 21 H 5.656030 5.123682 5.457841 3.913197 3.295856 22 H 4.758664 4.786546 4.939593 2.801782 2.436945 11 12 13 14 15 11 C 0.000000 12 C 1.523612 0.000000 13 H 2.161297 1.094368 0.000000 14 H 2.184852 1.092422 1.763496 0.000000 15 H 2.154243 1.092719 1.776091 1.772971 0.000000 16 H 1.092932 2.134045 2.406611 3.058612 2.525424 17 H 1.105812 2.166256 2.538888 2.494948 3.069199 18 H 2.715779 2.592944 3.663100 2.219114 2.605536 19 H 3.364484 3.917620 4.989061 3.780080 3.925924 20 H 4.031400 4.323451 5.205384 3.657310 4.797047 21 H 2.793591 3.133561 3.812720 2.561129 3.921161 22 H 3.407868 4.291216 5.094311 3.995693 4.899731 16 17 18 19 20 16 H 0.000000 17 H 1.759390 0.000000 18 H 3.661439 3.228450 0.000000 19 H 4.138948 3.772725 1.749727 0.000000 20 H 5.072970 3.837504 2.482467 2.470239 0.000000 21 H 3.830780 2.311126 2.516597 3.079509 1.765263 22 H 4.265180 2.997442 3.077095 2.535638 1.766933 21 22 21 H 0.000000 22 H 1.769071 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542940 1.632716 -0.476121 2 6 0 0.879692 0.934275 0.714421 3 7 0 -0.188816 -0.023716 0.403846 4 6 0 -1.371533 0.642370 -0.149155 5 6 0 -2.639384 -0.184942 0.033645 6 1 0 -3.516818 0.399301 -0.260420 7 1 0 -2.631515 -1.092697 -0.574283 8 1 0 -2.742492 -0.471758 1.082661 9 1 0 -1.494356 1.587369 0.391308 10 1 0 -1.247627 0.902009 -1.216411 11 6 0 0.254982 -1.116327 -0.464867 12 6 0 1.433122 -1.886652 0.118208 13 1 0 1.603499 -2.805270 -0.451663 14 1 0 2.358986 -1.307446 0.092103 15 1 0 1.221756 -2.154618 1.156262 16 1 0 -0.583510 -1.808563 -0.575508 17 1 0 0.502352 -0.763385 -1.483229 18 1 0 1.643984 0.412555 1.298269 19 1 0 0.448971 1.687737 1.384280 20 1 0 2.295768 2.343182 -0.119652 21 1 0 2.047139 0.919658 -1.133515 22 1 0 0.816660 2.189296 -1.073911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9638560 2.0069629 1.3764947 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7663004694 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.30D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.004879 0.000765 -0.020107 Ang= 2.37 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.368971827 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3832062762D-01 E2= -0.1149074265D+00 alpha-beta T2 = 0.2381611721D+00 E2= -0.7287503946D+00 beta-beta T2 = 0.3832062762D-01 E2= -0.1149074265D+00 ANorm= 0.1146648345D+01 E2 = -0.9585652476D+00 EUMP2 = -0.29132753707458D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.57D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=8.06D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.00D-04 Max=1.56D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.81D-05 Max=3.29D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.37D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.83D-06 Max=4.28D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-06 Max=1.25D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.13D-07 Max=3.03D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.16D-08 Max=7.64D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.02D-08 Max=1.99D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.87D-09 Max=4.91D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.42D-09 Max=1.28D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.24D-10 Max=1.48D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.63D-11 Max=7.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000441407 -0.000424519 -0.000363028 2 6 -0.000146377 0.000560863 -0.000184289 3 7 -0.000446908 0.000281634 -0.001763492 4 6 0.000317356 -0.000508210 0.000699581 5 6 -0.000133782 0.000355763 -0.000084937 6 1 0.000095595 0.000033163 -0.000099654 7 1 -0.000009809 -0.000138102 0.000233792 8 1 0.000095396 0.000013922 0.000031433 9 1 -0.000198258 -0.000252128 -0.000031881 10 1 -0.000187002 0.000185342 0.000024757 11 6 -0.000892800 -0.000008199 0.000926501 12 6 -0.000012860 0.000166403 -0.000129182 13 1 0.000221184 -0.000260861 -0.000232943 14 1 -0.000140543 0.000171299 0.000185282 15 1 0.000069890 0.000118629 0.000435409 16 1 0.000802856 -0.000354834 -0.000031249 17 1 -0.000058912 0.000061677 0.000000621 18 1 0.000077058 -0.000225311 0.000254919 19 1 0.000605940 0.000288405 0.000256104 20 1 -0.000000026 -0.000027251 0.000039558 21 1 0.000043109 0.000064309 -0.000055580 22 1 0.000340297 -0.000101992 -0.000111723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763492 RMS 0.000374847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001556231 RMS 0.000366682 Search for a local minimum. Step number 13 out of a maximum of 115 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= -2.07D-05 DEPred=-1.51D-04 R= 1.37D-01 Trust test= 1.37D-01 RLast= 2.25D-01 DXMaxT set to 2.01D+00 ITU= 0 1 1 1 1 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00192 0.00230 0.00238 0.00282 0.00557 Eigenvalues --- 0.00825 0.01719 0.03763 0.04412 0.04610 Eigenvalues --- 0.05019 0.05259 0.05368 0.05406 0.05422 Eigenvalues --- 0.05532 0.05562 0.05644 0.05690 0.09058 Eigenvalues --- 0.09444 0.10440 0.12772 0.12910 0.13424 Eigenvalues --- 0.13972 0.15239 0.15865 0.16002 0.16014 Eigenvalues --- 0.16035 0.16055 0.16127 0.16232 0.17851 Eigenvalues --- 0.20207 0.21676 0.25134 0.26143 0.28407 Eigenvalues --- 0.28562 0.29008 0.32901 0.33909 0.34409 Eigenvalues --- 0.34678 0.34718 0.34793 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.34819 0.34857 0.34888 Eigenvalues --- 0.34994 0.35342 0.36880 0.38766 0.41361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.25668206D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52371 0.47629 Iteration 1 RMS(Cart)= 0.04085317 RMS(Int)= 0.00070958 Iteration 2 RMS(Cart)= 0.00100541 RMS(Int)= 0.00001539 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89388 0.00021 -0.00026 0.00130 0.00104 2.89492 R2 2.06887 0.00000 0.00017 -0.00024 -0.00007 2.06879 R3 2.06563 0.00005 -0.00001 0.00033 0.00032 2.06595 R4 2.06544 0.00033 0.00011 0.00045 0.00056 2.06600 R5 2.77469 -0.00039 -0.00036 -0.00379 -0.00415 2.77054 R6 2.06769 0.00008 0.00053 -0.00098 -0.00045 2.06724 R7 2.07176 -0.00030 0.00013 -0.00043 -0.00030 2.07146 R8 2.76979 -0.00036 -0.00119 -0.00228 -0.00347 2.76632 R9 2.76793 0.00014 -0.00084 -0.00304 -0.00388 2.76405 R10 2.88164 0.00006 0.00030 -0.00076 -0.00047 2.88117 R11 2.07027 0.00028 0.00024 0.00022 0.00046 2.07073 R12 2.08881 0.00006 0.00012 0.00028 0.00041 2.08922 R13 2.06811 0.00011 0.00021 -0.00023 -0.00002 2.06809 R14 2.06461 -0.00005 -0.00002 -0.00017 -0.00020 2.06442 R15 2.06433 0.00000 0.00022 -0.00021 0.00001 2.06434 R16 2.87921 0.00011 -0.00113 0.00140 0.00027 2.87948 R17 2.06534 0.00063 0.00130 -0.00107 0.00024 2.06558 R18 2.08968 0.00003 0.00040 0.00051 0.00091 2.09059 R19 2.06806 -0.00028 0.00008 -0.00073 -0.00065 2.06741 R20 2.06438 0.00004 -0.00005 0.00030 0.00024 2.06462 R21 2.06494 0.00026 0.00024 0.00015 0.00039 2.06533 A1 1.91842 -0.00003 -0.00067 0.00318 0.00251 1.92093 A2 1.94960 0.00013 -0.00009 -0.00003 -0.00012 1.94949 A3 1.94944 -0.00027 0.00061 -0.00475 -0.00414 1.94531 A4 1.87755 0.00001 0.00049 0.00027 0.00076 1.87832 A5 1.88026 0.00013 -0.00009 0.00128 0.00120 1.88146 A6 1.88574 0.00003 -0.00026 0.00022 -0.00005 1.88569 A7 2.03567 0.00097 0.00187 -0.00012 0.00175 2.03742 A8 1.90686 0.00021 0.00250 -0.00042 0.00209 1.90895 A9 1.90892 -0.00017 -0.00145 0.00087 -0.00059 1.90834 A10 1.88608 -0.00036 -0.00033 0.00091 0.00059 1.88667 A11 1.86684 -0.00083 -0.00138 -0.00446 -0.00585 1.86099 A12 1.85053 0.00010 -0.00164 0.00358 0.00194 1.85247 A13 1.95036 -0.00051 0.00522 -0.00652 -0.00124 1.94912 A14 1.97322 0.00131 0.00540 0.00413 0.00962 1.98284 A15 1.93876 -0.00040 0.00323 -0.00200 0.00132 1.94008 A16 1.95964 0.00003 0.00105 0.00016 0.00121 1.96085 A17 1.87165 0.00000 -0.00012 -0.00111 -0.00123 1.87042 A18 1.96122 -0.00027 -0.00134 -0.00033 -0.00167 1.95955 A19 1.89192 0.00012 -0.00053 0.00388 0.00335 1.89527 A20 1.91387 0.00008 -0.00024 -0.00156 -0.00181 1.91207 A21 1.86114 0.00005 0.00121 -0.00088 0.00034 1.86148 A22 1.92278 -0.00006 -0.00089 0.00038 -0.00051 1.92227 A23 1.95852 0.00021 0.00168 -0.00200 -0.00031 1.95821 A24 1.91351 0.00009 0.00033 0.00060 0.00093 1.91443 A25 1.87530 -0.00004 -0.00015 0.00010 -0.00005 1.87525 A26 1.89919 -0.00002 -0.00066 0.00111 0.00045 1.89964 A27 1.89322 -0.00020 -0.00039 -0.00012 -0.00051 1.89271 A28 1.96542 0.00156 0.00220 0.00196 0.00416 1.96958 A29 1.87554 -0.00083 -0.00056 -0.00386 -0.00442 1.87112 A30 1.95614 -0.00046 0.00010 -0.00027 -0.00018 1.95596 A31 1.88783 -0.00022 -0.00038 -0.00026 -0.00063 1.88720 A32 1.91859 -0.00032 -0.00090 0.00193 0.00103 1.91961 A33 1.85516 0.00018 -0.00064 0.00023 -0.00040 1.85476 A34 1.92357 -0.00064 -0.00409 0.00163 -0.00246 1.92111 A35 1.95859 0.00050 0.00077 0.00204 0.00283 1.96142 A36 1.91555 0.00027 0.00432 -0.00520 -0.00088 1.91467 A37 1.87618 0.00001 -0.00013 0.00008 -0.00004 1.87614 A38 1.89542 -0.00002 -0.00116 0.00089 -0.00029 1.89513 A39 1.89300 -0.00013 0.00015 0.00065 0.00082 1.89382 D1 3.10884 -0.00035 -0.00004 -0.00194 -0.00197 3.10687 D2 -1.02996 0.00006 0.00301 -0.00116 0.00185 -1.02811 D3 0.98848 0.00020 0.00163 0.00339 0.00501 0.99349 D4 -1.09156 -0.00027 0.00009 0.00048 0.00057 -1.09099 D5 1.05282 0.00013 0.00313 0.00126 0.00439 1.05721 D6 3.07126 0.00027 0.00175 0.00581 0.00756 3.07882 D7 1.02277 -0.00032 0.00012 -0.00261 -0.00248 1.02029 D8 -3.11603 0.00008 0.00317 -0.00182 0.00134 -3.11469 D9 -1.09759 0.00022 0.00179 0.00272 0.00451 -1.09308 D10 -1.17877 0.00045 0.00023 -0.00691 -0.00666 -1.18543 D11 1.02395 0.00055 0.01359 -0.01163 0.00194 1.02589 D12 2.94929 -0.00023 -0.00421 -0.00700 -0.01120 2.93809 D13 -1.13117 -0.00013 0.00915 -0.01173 -0.00260 -1.13377 D14 0.96359 0.00023 -0.00149 -0.00939 -0.01085 0.95274 D15 -3.11687 0.00033 0.01186 -0.01411 -0.00226 -3.11913 D16 -2.74628 0.00038 -0.01960 0.02974 0.01013 -2.73615 D17 -0.66996 0.00055 -0.01971 0.03389 0.01416 -0.65581 D18 1.36965 0.00046 -0.01905 0.03195 0.01289 1.38253 D19 1.31546 -0.00065 -0.03379 0.03096 -0.00281 1.31265 D20 -2.89141 -0.00048 -0.03390 0.03511 0.00122 -2.89019 D21 -0.85180 -0.00057 -0.03325 0.03317 -0.00006 -0.85186 D22 0.99238 0.00044 0.01957 0.04319 0.06275 1.05513 D23 3.06956 0.00055 0.02003 0.04151 0.06154 3.13110 D24 -1.18170 0.00001 0.01897 0.03929 0.05826 -1.12343 D25 -3.08190 0.00047 0.03385 0.03606 0.06991 -3.01200 D26 -1.00472 0.00058 0.03431 0.03438 0.06869 -0.93603 D27 1.02720 0.00004 0.03325 0.03216 0.06542 1.09262 D28 3.00255 0.00017 0.00092 0.00966 0.01058 3.01314 D29 -1.19200 0.00022 0.00124 0.00873 0.00997 -1.18203 D30 0.91295 0.00017 0.00208 0.00768 0.00976 0.92271 D31 0.93818 0.00007 0.00078 0.00843 0.00921 0.94739 D32 3.02681 0.00012 0.00109 0.00751 0.00860 3.03541 D33 -1.15142 0.00007 0.00194 0.00645 0.00839 -1.14303 D34 -1.08731 -0.00009 -0.00024 0.00816 0.00792 -1.07940 D35 1.00132 -0.00005 0.00007 0.00723 0.00731 1.00863 D36 3.10627 -0.00010 0.00092 0.00618 0.00709 3.11337 D37 2.94340 -0.00019 0.01411 -0.01357 0.00055 2.94395 D38 -1.24945 -0.00028 0.01168 -0.01101 0.00068 -1.24877 D39 0.85668 0.00006 0.01540 -0.01241 0.00298 0.85966 D40 0.87340 0.00005 0.01374 -0.00979 0.00395 0.87735 D41 2.96374 -0.00004 0.01131 -0.00723 0.00407 2.96781 D42 -1.21332 0.00030 0.01502 -0.00864 0.00638 -1.20694 D43 -1.14523 0.00012 0.01519 -0.01096 0.00424 -1.14099 D44 0.94511 0.00003 0.01276 -0.00841 0.00436 0.94947 D45 3.05124 0.00037 0.01648 -0.00981 0.00666 3.05790 Item Value Threshold Converged? Maximum Force 0.001556 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.185070 0.001800 NO RMS Displacement 0.040927 0.001200 NO Predicted change in Energy=-1.039516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224687 0.459569 -0.055840 2 6 0 0.151600 -0.226692 1.261068 3 7 0 1.423543 0.171054 1.872153 4 6 0 2.568201 -0.264053 1.070053 5 6 0 3.843347 -0.384569 1.897114 6 1 0 4.640493 -0.834301 1.297125 7 1 0 4.203217 0.586599 2.244615 8 1 0 3.658380 -1.016659 2.768656 9 1 0 2.321344 -1.250960 0.662842 10 1 0 2.749848 0.399437 0.204570 11 6 0 1.505347 1.599099 2.177772 12 6 0 0.432817 2.056632 3.158680 13 1 0 0.652400 3.069290 3.509674 14 1 0 -0.562577 2.073634 2.708602 15 1 0 0.412117 1.385854 4.021301 16 1 0 2.482262 1.776514 2.634866 17 1 0 1.472845 2.222201 1.264223 18 1 0 -0.643346 -0.064552 1.994870 19 1 0 0.204538 -1.310201 1.103597 20 1 0 -1.171324 0.057977 -0.431471 21 1 0 -0.350187 1.538061 0.071867 22 1 0 0.536027 0.295783 -0.823795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531925 0.000000 3 N 2.552853 1.466105 0.000000 4 C 3.097013 2.424426 1.463873 0.000000 5 C 4.590806 3.749464 2.482900 1.524648 0.000000 6 H 5.212926 4.529972 3.419088 2.161282 1.094389 7 H 4.991449 4.247870 2.835135 2.185516 1.092443 8 H 5.023468 3.897996 2.684935 2.154103 1.092399 9 H 3.150347 2.472810 2.071377 1.095785 2.142558 10 H 2.986518 2.873868 2.142913 1.105565 2.162201 11 C 3.046403 2.450814 1.462671 2.414132 3.078953 12 C 3.649118 2.982210 2.488392 3.782566 4.379809 13 H 4.504755 4.021259 3.417003 4.553375 4.971080 14 H 3.218931 2.810143 2.874740 4.236909 5.110132 15 H 4.229256 3.207344 2.667876 4.010082 4.406803 16 H 4.037551 3.366324 2.068845 2.572924 2.658404 17 H 2.780477 2.782584 2.139909 2.723777 3.579816 18 H 2.157635 1.093935 2.083890 3.348003 4.499154 19 H 2.158845 1.096171 2.066583 2.585044 3.837629 20 H 1.094759 2.166992 3.471715 4.042565 5.546629 21 H 1.093254 2.186399 2.873300 3.572251 4.961226 22 H 1.093282 2.183442 2.841017 2.833692 4.336427 6 7 8 9 10 6 H 0.000000 7 H 1.762925 0.000000 8 H 1.778540 1.772542 0.000000 9 H 2.440158 3.069213 2.505397 0.000000 10 H 2.508052 2.511791 3.066805 1.765627 0.000000 11 C 4.065233 2.882381 3.439024 3.329219 2.623261 12 C 5.433913 4.148786 4.472303 4.553669 4.103863 13 H 6.003190 4.513583 5.126403 5.436395 4.738261 14 H 6.125381 5.013915 5.231634 4.853356 4.477195 15 H 5.498126 4.262377 4.228405 4.677305 4.583169 16 H 3.641960 2.128351 3.033640 3.616680 2.806115 17 H 4.401963 3.330359 4.186896 3.625528 2.464969 18 H 5.385008 4.896482 4.473265 3.459950 3.864482 19 H 4.465605 4.570471 3.845466 2.163017 3.195264 20 H 6.128738 6.027152 5.892512 3.887103 3.987071 21 H 5.660057 5.134159 5.465151 3.907041 3.305191 22 H 4.756263 4.790406 4.937337 2.791032 2.443211 11 12 13 14 15 11 C 0.000000 12 C 1.523757 0.000000 13 H 2.159385 1.094025 0.000000 14 H 2.187070 1.092551 1.763297 0.000000 15 H 2.153885 1.092926 1.775797 1.773767 0.000000 16 H 1.093057 2.133793 2.405193 3.060190 2.521967 17 H 1.106293 2.167495 2.536285 2.500249 3.070195 18 H 2.723613 2.648018 3.714102 2.255610 2.706308 19 H 3.363031 3.951081 5.016944 3.822937 3.978039 20 H 4.043238 4.411017 5.284563 3.780675 4.908943 21 H 2.807413 3.226519 3.894658 2.698948 4.025208 22 H 3.412861 4.355611 5.146343 4.104329 4.967752 16 17 18 19 20 16 H 0.000000 17 H 1.759608 0.000000 18 H 3.683550 3.200210 0.000000 19 H 4.130450 3.756629 1.750690 0.000000 20 H 5.069959 3.814560 2.486143 2.474135 0.000000 21 H 3.827347 2.283244 2.520367 3.079737 1.765860 22 H 4.235886 2.991410 3.076627 2.530595 1.767913 21 22 21 H 0.000000 22 H 1.769418 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569014 1.638401 -0.466383 2 6 0 0.897368 0.930361 0.714449 3 7 0 -0.174854 -0.016327 0.392603 4 6 0 -1.353390 0.664388 -0.146475 5 6 0 -2.628677 -0.150511 0.038284 6 1 0 -3.500419 0.442085 -0.255967 7 1 0 -2.629837 -1.058573 -0.569049 8 1 0 -2.734123 -0.436232 1.087370 9 1 0 -1.459774 1.608337 0.399774 10 1 0 -1.233786 0.927558 -1.213579 11 6 0 0.250832 -1.107995 -0.482874 12 6 0 1.360588 -1.956280 0.125970 13 1 0 1.504784 -2.865896 -0.464537 14 1 0 2.317346 -1.429664 0.156910 15 1 0 1.088797 -2.242152 1.145231 16 1 0 -0.618523 -1.750510 -0.644647 17 1 0 0.557595 -0.744318 -1.481633 18 1 0 1.655265 0.399782 1.298205 19 1 0 0.463323 1.678938 1.387375 20 1 0 2.324317 2.342130 -0.101995 21 1 0 2.070364 0.929465 -1.130658 22 1 0 0.844237 2.203159 -1.058848 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8913160 2.0320148 1.3723930 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4904849765 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.37D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.002870 0.001335 0.009493 Ang= -1.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.369296972 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829555017D-01 E2= -0.1148727203D+00 alpha-beta T2 = 0.2380277940D+00 E2= -0.7285536093D+00 beta-beta T2 = 0.3829555017D-01 E2= -0.1148727203D+00 ANorm= 0.1146568312D+01 E2 = -0.9582990499D+00 EUMP2 = -0.29132759602182D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=7.58D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.99D-04 Max=1.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.72D-05 Max=3.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-05 Max=1.41D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-06 Max=3.81D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.85D-08 Max=7.40D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.93D-08 Max=2.01D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.62D-09 Max=4.58D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-09 Max=1.15D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.16D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.29D-11 Max=6.83D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000257868 -0.000180193 -0.000063730 2 6 -0.000935395 0.000612337 -0.000036920 3 7 0.000329458 -0.000442297 -0.000536972 4 6 0.000947648 0.000076270 -0.000317272 5 6 -0.000072470 -0.000176252 -0.000104885 6 1 0.000135333 -0.000010819 -0.000058130 7 1 0.000118764 -0.000205485 0.000197796 8 1 0.000088740 -0.000003298 0.000032642 9 1 0.000318955 -0.000114098 0.000018865 10 1 -0.000096933 -0.000065585 -0.000157544 11 6 -0.000737147 0.000769284 0.000354299 12 6 -0.000048369 -0.000458854 -0.000291662 13 1 0.000018573 0.000063622 -0.000164877 14 1 -0.000183052 -0.000192885 -0.000079550 15 1 -0.000024060 0.000095177 0.000141940 16 1 0.000274106 -0.000028065 -0.000040935 17 1 0.000149498 0.000057352 0.000454037 18 1 -0.000395656 0.000150769 0.000468272 19 1 -0.000175797 0.000189377 0.000259504 20 1 0.000067196 -0.000095700 0.000190814 21 1 -0.000094501 -0.000071340 -0.000072695 22 1 0.000057240 0.000030683 -0.000192996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947648 RMS 0.000299708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001487301 RMS 0.000336392 Search for a local minimum. Step number 14 out of a maximum of 115 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= -5.89D-05 DEPred=-1.04D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 3.3741D+00 4.9368D-01 Trust test= 5.67D-01 RLast= 1.65D-01 DXMaxT set to 2.01D+00 ITU= 1 0 1 1 1 1 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00182 0.00235 0.00256 0.00440 0.00564 Eigenvalues --- 0.00752 0.01693 0.03835 0.04347 0.04548 Eigenvalues --- 0.05040 0.05257 0.05374 0.05391 0.05425 Eigenvalues --- 0.05523 0.05569 0.05653 0.05719 0.09155 Eigenvalues --- 0.09456 0.10486 0.12844 0.13055 0.13446 Eigenvalues --- 0.14225 0.15514 0.15910 0.15971 0.16009 Eigenvalues --- 0.16035 0.16075 0.16185 0.16351 0.18887 Eigenvalues --- 0.20153 0.23166 0.25098 0.27240 0.28451 Eigenvalues --- 0.28791 0.29052 0.33719 0.33965 0.34408 Eigenvalues --- 0.34707 0.34771 0.34787 0.34801 0.34812 Eigenvalues --- 0.34813 0.34815 0.34832 0.34874 0.34938 Eigenvalues --- 0.35036 0.35523 0.37376 0.40354 0.42660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-2.45567160D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53260 0.25895 0.20844 Iteration 1 RMS(Cart)= 0.01779339 RMS(Int)= 0.00015445 Iteration 2 RMS(Cart)= 0.00020137 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89492 -0.00009 -0.00060 0.00020 -0.00040 2.89452 R2 2.06879 -0.00009 0.00011 -0.00051 -0.00040 2.06839 R3 2.06595 -0.00007 -0.00015 0.00034 0.00019 2.06614 R4 2.06600 0.00017 -0.00021 0.00063 0.00041 2.06642 R5 2.77054 0.00065 0.00178 -0.00068 0.00111 2.77164 R6 2.06724 0.00062 0.00044 0.00020 0.00064 2.06788 R7 2.07146 -0.00023 0.00020 -0.00063 -0.00043 2.07103 R8 2.76632 0.00149 0.00110 0.00015 0.00125 2.76757 R9 2.76405 0.00035 0.00144 -0.00038 0.00106 2.76511 R10 2.88117 0.00029 0.00035 -0.00062 -0.00027 2.88089 R11 2.07073 0.00002 -0.00011 0.00021 0.00010 2.07084 R12 2.08922 0.00007 -0.00014 0.00009 -0.00004 2.08917 R13 2.06809 0.00013 0.00010 -0.00008 0.00002 2.06812 R14 2.06442 -0.00008 0.00008 -0.00003 0.00005 2.06446 R15 2.06434 0.00001 0.00009 -0.00020 -0.00011 2.06423 R16 2.87948 -0.00023 -0.00062 0.00112 0.00050 2.87998 R17 2.06558 0.00022 0.00046 -0.00035 0.00011 2.06569 R18 2.09059 -0.00035 -0.00025 -0.00074 -0.00099 2.08960 R19 2.06741 0.00001 0.00034 -0.00075 -0.00041 2.06700 R20 2.06462 0.00020 -0.00014 0.00062 0.00049 2.06511 R21 2.06533 0.00005 -0.00008 0.00026 0.00019 2.06552 A1 1.92093 -0.00037 -0.00147 -0.00023 -0.00169 1.91924 A2 1.94949 0.00015 0.00002 0.00074 0.00076 1.95025 A3 1.94531 0.00021 0.00220 -0.00240 -0.00020 1.94511 A4 1.87832 0.00005 -0.00014 0.00028 0.00014 1.87845 A5 1.88146 0.00005 -0.00060 0.00111 0.00051 1.88197 A6 1.88569 -0.00009 -0.00009 0.00061 0.00052 1.88621 A7 2.03742 0.00038 0.00000 -0.00166 -0.00166 2.03576 A8 1.90895 0.00012 0.00012 -0.00047 -0.00035 1.90861 A9 1.90834 -0.00020 -0.00036 0.00024 -0.00012 1.90821 A10 1.88667 -0.00022 -0.00042 0.00119 0.00078 1.88745 A11 1.86099 -0.00010 0.00213 -0.00133 0.00080 1.86179 A12 1.85247 -0.00003 -0.00163 0.00243 0.00080 1.85327 A13 1.94912 0.00093 0.00286 -0.00061 0.00228 1.95140 A14 1.98284 -0.00126 -0.00213 0.00180 -0.00031 1.98253 A15 1.94008 0.00056 0.00080 0.00125 0.00206 1.94215 A16 1.96085 0.00040 -0.00011 -0.00153 -0.00163 1.95922 A17 1.87042 0.00016 0.00052 0.00100 0.00152 1.87194 A18 1.95955 -0.00024 0.00019 -0.00063 -0.00043 1.95912 A19 1.89527 -0.00054 -0.00180 0.00180 0.00000 1.89527 A20 1.91207 0.00016 0.00074 0.00016 0.00089 1.91296 A21 1.86148 0.00002 0.00037 -0.00064 -0.00026 1.86121 A22 1.92227 -0.00002 -0.00015 0.00016 0.00001 1.92228 A23 1.95821 0.00037 0.00088 -0.00095 -0.00006 1.95814 A24 1.91443 0.00005 -0.00029 0.00034 0.00005 1.91448 A25 1.87525 -0.00014 -0.00004 0.00044 0.00040 1.87565 A26 1.89964 -0.00005 -0.00050 0.00093 0.00043 1.90007 A27 1.89271 -0.00022 0.00007 -0.00089 -0.00082 1.89189 A28 1.96958 -0.00093 -0.00098 -0.00141 -0.00239 1.96719 A29 1.87112 0.00022 0.00182 -0.00078 0.00104 1.87216 A30 1.95596 0.00045 0.00013 -0.00098 -0.00085 1.95511 A31 1.88720 0.00052 0.00013 0.00291 0.00304 1.89024 A32 1.91961 0.00002 -0.00087 0.00058 -0.00029 1.91932 A33 1.85476 -0.00022 -0.00009 -0.00012 -0.00021 1.85455 A34 1.92111 -0.00017 -0.00064 0.00049 -0.00014 1.92096 A35 1.96142 -0.00010 -0.00098 0.00124 0.00026 1.96168 A36 1.91467 0.00023 0.00230 -0.00319 -0.00089 1.91378 A37 1.87614 0.00011 -0.00004 0.00049 0.00046 1.87660 A38 1.89513 0.00000 -0.00037 0.00061 0.00023 1.89536 A39 1.89382 -0.00006 -0.00032 0.00043 0.00012 1.89394 D1 3.10687 -0.00004 0.00091 -0.00207 -0.00116 3.10571 D2 -1.02811 0.00005 0.00045 -0.00210 -0.00164 -1.02975 D3 0.99349 -0.00002 -0.00163 0.00069 -0.00094 0.99255 D4 -1.09099 -0.00013 -0.00023 -0.00140 -0.00162 -1.09262 D5 1.05721 -0.00004 -0.00068 -0.00142 -0.00211 1.05511 D6 3.07882 -0.00011 -0.00277 0.00136 -0.00141 3.07741 D7 1.02029 0.00000 0.00121 -0.00177 -0.00056 1.01973 D8 -3.11469 0.00010 0.00076 -0.00180 -0.00104 -3.11573 D9 -1.09308 0.00002 -0.00133 0.00098 -0.00034 -1.09343 D10 -1.18543 0.00012 0.00321 0.02141 0.02462 -1.16080 D11 1.02589 0.00064 0.00504 0.02407 0.02911 1.05500 D12 2.93809 -0.00013 0.00339 0.02226 0.02566 2.96375 D13 -1.13377 0.00038 0.00522 0.02493 0.03014 -1.10363 D14 0.95274 0.00005 0.00442 0.01955 0.02397 0.97671 D15 -3.11913 0.00056 0.00625 0.02222 0.02846 -3.09067 D16 -2.73615 0.00008 -0.01331 0.02436 0.01104 -2.72510 D17 -0.65581 -0.00025 -0.01524 0.02632 0.01107 -0.64473 D18 1.38253 -0.00026 -0.01436 0.02581 0.01145 1.39398 D19 1.31265 0.00057 -0.01347 0.02142 0.00795 1.32061 D20 -2.89019 0.00024 -0.01541 0.02339 0.00798 -2.88221 D21 -0.85186 0.00023 -0.01452 0.02288 0.00836 -0.84350 D22 1.05513 -0.00069 -0.02077 0.00477 -0.01600 1.03914 D23 3.13110 -0.00045 -0.02000 0.00702 -0.01297 3.11813 D24 -1.12343 -0.00033 -0.01893 0.00587 -0.01306 -1.13649 D25 -3.01200 0.00002 -0.01786 0.00645 -0.01141 -3.02341 D26 -0.93603 0.00026 -0.01709 0.00870 -0.00839 -0.94442 D27 1.09262 0.00038 -0.01603 0.00755 -0.00847 1.08415 D28 3.01314 0.00000 -0.00454 0.02252 0.01798 3.03111 D29 -1.18203 0.00005 -0.00412 0.02257 0.01845 -1.16358 D30 0.92271 0.00005 -0.00365 0.02106 0.01740 0.94012 D31 0.94739 -0.00009 -0.00396 0.02104 0.01707 0.96446 D32 3.03541 -0.00004 -0.00354 0.02109 0.01755 3.05296 D33 -1.14303 -0.00004 -0.00307 0.01957 0.01650 -1.12653 D34 -1.07940 0.00010 -0.00381 0.02070 0.01690 -1.06250 D35 1.00863 0.00015 -0.00338 0.02075 0.01737 1.02599 D36 3.11337 0.00015 -0.00291 0.01924 0.01633 3.12969 D37 2.94395 0.00017 0.00592 0.00643 0.01235 2.95630 D38 -1.24877 0.00012 0.00480 0.00820 0.01300 -1.23577 D39 0.85966 0.00013 0.00535 0.00736 0.01270 0.87236 D40 0.87735 0.00012 0.00417 0.00633 0.01050 0.88785 D41 2.96781 0.00007 0.00304 0.00810 0.01115 2.97896 D42 -1.20694 0.00008 0.00360 0.00726 0.01086 -1.19609 D43 -1.14099 0.00007 0.00467 0.00453 0.00920 -1.13180 D44 0.94947 0.00003 0.00355 0.00630 0.00985 0.95932 D45 3.05790 0.00004 0.00410 0.00546 0.00955 3.06745 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.067289 0.001800 NO RMS Displacement 0.017806 0.001200 NO Predicted change in Energy=-4.524179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.217551 0.446822 -0.060185 2 6 0 0.149690 -0.218599 1.269662 3 7 0 1.426519 0.177709 1.872843 4 6 0 2.568006 -0.255322 1.063924 5 6 0 3.842501 -0.390544 1.889448 6 1 0 4.642569 -0.821342 1.279517 7 1 0 4.197009 0.573280 2.262077 8 1 0 3.659282 -1.044652 2.744895 9 1 0 2.316640 -1.236689 0.646073 10 1 0 2.751644 0.416657 0.205469 11 6 0 1.508408 1.604739 2.185787 12 6 0 0.427792 2.056226 3.161012 13 1 0 0.637748 3.071350 3.510094 14 1 0 -0.566186 2.063457 2.706933 15 1 0 0.409747 1.387209 4.025183 16 1 0 2.483208 1.780067 2.648309 17 1 0 1.480749 2.231161 1.274990 18 1 0 -0.644168 -0.032860 1.999544 19 1 0 0.190511 -1.305170 1.132585 20 1 0 -1.167757 0.047185 -0.428195 21 1 0 -0.332575 1.528858 0.046537 22 1 0 0.542420 0.260175 -0.823960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531713 0.000000 3 N 2.551859 1.466691 0.000000 4 C 3.084794 2.427330 1.464533 0.000000 5 C 4.581077 3.748407 2.481966 1.524504 0.000000 6 H 5.198442 4.533140 3.419520 2.161173 1.094400 7 H 4.989712 4.241786 2.825525 2.185361 1.092467 8 H 5.012265 3.895628 2.690701 2.153970 1.092344 9 H 3.123321 2.474074 2.073114 1.095840 2.142474 10 H 2.981208 2.882052 2.143172 1.105543 2.162713 11 C 3.060081 2.451522 1.463234 2.416848 3.084957 12 C 3.658246 2.971427 2.487099 3.784382 4.389054 13 H 4.512934 4.010174 3.417002 4.558112 4.988150 14 H 3.223662 2.790342 2.867512 4.230765 5.111450 15 H 4.238876 3.199867 2.670072 4.015601 4.416511 16 H 4.050628 3.367587 2.070143 2.580751 2.671161 17 H 2.801925 2.788023 2.139401 2.721999 3.581727 18 H 2.157448 1.094275 2.085219 3.353049 4.502250 19 H 2.158400 1.095944 2.067518 2.599880 3.840105 20 H 1.094547 2.165415 3.470170 4.034086 5.537667 21 H 1.093354 2.186828 2.873223 3.554117 4.950928 22 H 1.093500 2.183280 2.839221 2.816530 4.321638 6 7 8 9 10 6 H 0.000000 7 H 1.763213 0.000000 8 H 1.778778 1.771994 0.000000 9 H 2.446162 3.069730 2.498924 0.000000 10 H 2.502362 2.518580 3.067232 1.765479 0.000000 11 C 4.065730 2.880677 3.458053 3.331317 2.622753 12 C 5.439188 4.149001 4.497903 4.553675 4.101671 13 H 6.013910 4.523962 5.163009 5.438795 4.736717 14 H 6.122966 5.010644 5.245604 4.842395 4.469594 15 H 5.507555 4.256099 4.255886 4.683958 4.584394 16 H 3.647432 2.131343 3.061293 3.624571 2.810411 17 H 4.394872 3.331813 4.199712 3.622187 2.459975 18 H 5.393490 4.886033 4.483186 3.470947 3.866822 19 H 4.480680 4.566875 3.834030 2.182156 3.222365 20 H 6.118047 6.024537 5.878853 3.865670 3.987449 21 H 5.638771 5.132142 5.462509 3.876343 3.282478 22 H 4.733447 4.793504 4.914685 2.747628 2.442311 11 12 13 14 15 11 C 0.000000 12 C 1.524020 0.000000 13 H 2.159348 1.093808 0.000000 14 H 2.187683 1.092809 1.763625 0.000000 15 H 2.153545 1.093024 1.775847 1.774131 0.000000 16 H 1.093116 2.136320 2.411598 3.063095 2.519794 17 H 1.105767 2.167118 2.532243 2.503703 3.069669 18 H 2.711088 2.619616 3.682552 2.213826 2.688968 19 H 3.363578 3.933167 5.000649 3.794576 3.957788 20 H 4.052250 4.411851 5.283515 3.775747 4.910882 21 H 2.823361 3.249034 3.913697 2.723614 4.049781 22 H 3.435049 4.372520 5.166798 4.116799 4.980160 16 17 18 19 20 16 H 0.000000 17 H 1.759095 0.000000 18 H 3.672613 3.188423 0.000000 19 H 4.131896 3.767046 1.751308 0.000000 20 H 5.079105 3.832124 2.484848 2.471800 0.000000 21 H 3.841999 2.300102 2.519978 3.079746 1.765858 22 H 4.258331 3.028339 3.076692 2.530260 1.768247 21 22 21 H 0.000000 22 H 1.770011 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542681 1.662920 -0.462321 2 6 0 0.895821 0.926228 0.714539 3 7 0 -0.173867 -0.022787 0.388468 4 6 0 -1.355639 0.653681 -0.150664 5 6 0 -2.628110 -0.162570 0.045968 6 1 0 -3.501015 0.419464 -0.265456 7 1 0 -2.622077 -1.084053 -0.540818 8 1 0 -2.737138 -0.426033 1.100442 9 1 0 -1.461850 1.601683 0.388665 10 1 0 -1.240318 0.909075 -1.220103 11 6 0 0.257904 -1.114295 -0.485165 12 6 0 1.382116 -1.944715 0.122442 13 1 0 1.542374 -2.850007 -0.470162 14 1 0 2.329716 -1.401430 0.156008 15 1 0 1.113710 -2.237640 1.140703 16 1 0 -0.605429 -1.766588 -0.640318 17 1 0 0.555364 -0.751083 -1.486323 18 1 0 1.667649 0.390210 1.275256 19 1 0 0.466458 1.657662 1.408617 20 1 0 2.296633 2.365866 -0.094280 21 1 0 2.040761 0.972179 -1.148045 22 1 0 0.803594 2.232714 -1.032258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8843234 2.0348732 1.3717094 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4440427808 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.39D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001067 -0.001105 -0.004229 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.369343662 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829846855D-01 E2= -0.1148687082D+00 alpha-beta T2 = 0.2380517713D+00 E2= -0.7285651109D+00 beta-beta T2 = 0.3829846855D-01 E2= -0.1148687082D+00 ANorm= 0.1146581313D+01 E2 = -0.9583025273D+00 EUMP2 = -0.29132764618911D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=7.90D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.99D-04 Max=1.53D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.70D-05 Max=3.03D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.35D-05 Max=1.39D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-06 Max=3.70D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.04D-07 Max=3.27D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.82D-08 Max=7.64D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-08 Max=1.86D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.59D-09 Max=4.35D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.36D-09 Max=1.16D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.15D-10 Max=1.26D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.16D-11 Max=6.65D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000169223 -0.000161045 -0.000050880 2 6 -0.000248805 0.000889992 -0.000137979 3 7 -0.000010959 -0.000609420 -0.000192963 4 6 0.000431198 0.000375613 0.000080690 5 6 -0.000046909 -0.000205349 -0.000124660 6 1 0.000168178 -0.000061584 -0.000010457 7 1 0.000088408 -0.000174541 0.000100173 8 1 0.000103664 -0.000004951 0.000054764 9 1 0.000186414 -0.000115370 0.000051747 10 1 -0.000118927 -0.000038910 -0.000077331 11 6 -0.001261859 0.000155091 -0.000089799 12 6 0.000351534 -0.000431854 -0.000186953 13 1 0.000058621 0.000187698 -0.000063291 14 1 0.000169586 0.000039782 0.000031519 15 1 -0.000149403 0.000147361 0.000117768 16 1 0.000190888 -0.000007822 0.000117843 17 1 0.000043250 0.000337639 0.000102024 18 1 0.000057944 -0.000270146 0.000227497 19 1 -0.000009865 -0.000020643 0.000174878 20 1 -0.000078210 -0.000048015 -0.000036906 21 1 0.000026695 -0.000055011 -0.000013650 22 1 -0.000120666 0.000071488 -0.000074035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261859 RMS 0.000257467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658082 RMS 0.000193699 Search for a local minimum. Step number 15 out of a maximum of 115 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= -5.02D-05 DEPred=-4.52D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 3.3741D+00 2.9562D-01 Trust test= 1.11D+00 RLast= 9.85D-02 DXMaxT set to 2.01D+00 ITU= 1 1 0 1 1 1 1 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00157 0.00234 0.00249 0.00437 0.00572 Eigenvalues --- 0.00795 0.01661 0.03960 0.04251 0.04555 Eigenvalues --- 0.05052 0.05359 0.05374 0.05390 0.05434 Eigenvalues --- 0.05534 0.05596 0.05667 0.05826 0.09242 Eigenvalues --- 0.09515 0.10438 0.12853 0.12959 0.13465 Eigenvalues --- 0.14692 0.15806 0.15928 0.16004 0.16021 Eigenvalues --- 0.16038 0.16116 0.16285 0.16411 0.18896 Eigenvalues --- 0.21116 0.23656 0.25034 0.27154 0.28450 Eigenvalues --- 0.29034 0.29188 0.33725 0.33925 0.34405 Eigenvalues --- 0.34719 0.34772 0.34797 0.34811 0.34812 Eigenvalues --- 0.34814 0.34832 0.34849 0.34897 0.35018 Eigenvalues --- 0.35336 0.35348 0.36900 0.40642 0.41782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-8.26463257D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15121 -0.08909 -0.06048 -0.00164 Iteration 1 RMS(Cart)= 0.01373078 RMS(Int)= 0.00011884 Iteration 2 RMS(Cart)= 0.00014221 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89452 0.00007 0.00000 0.00019 0.00020 2.89471 R2 2.06839 0.00010 -0.00007 0.00016 0.00009 2.06849 R3 2.06614 -0.00006 0.00005 -0.00003 0.00002 2.06616 R4 2.06642 -0.00004 0.00010 0.00005 0.00014 2.06656 R5 2.77164 0.00003 -0.00009 -0.00059 -0.00068 2.77096 R6 2.06788 0.00006 0.00007 0.00002 0.00008 2.06796 R7 2.07103 0.00000 -0.00008 -0.00006 -0.00014 2.07089 R8 2.76757 0.00066 -0.00002 0.00083 0.00081 2.76837 R9 2.76511 0.00039 -0.00008 0.00028 0.00020 2.76531 R10 2.88089 0.00031 -0.00007 0.00051 0.00044 2.88133 R11 2.07084 0.00004 0.00004 0.00025 0.00029 2.07113 R12 2.08917 0.00002 0.00002 0.00002 0.00003 2.08921 R13 2.06812 0.00015 0.00000 0.00037 0.00038 2.06849 R14 2.06446 -0.00009 -0.00001 0.00000 0.00000 2.06446 R15 2.06423 0.00003 -0.00002 0.00002 0.00001 2.06424 R16 2.87998 -0.00039 0.00010 -0.00125 -0.00115 2.87883 R17 2.06569 0.00022 0.00003 0.00059 0.00062 2.06631 R18 2.08960 0.00011 -0.00010 0.00059 0.00049 2.09009 R19 2.06700 0.00017 -0.00010 0.00029 0.00019 2.06718 R20 2.06511 -0.00017 0.00009 -0.00041 -0.00032 2.06479 R21 2.06552 0.00001 0.00005 0.00006 0.00011 2.06563 A1 1.91924 -0.00004 -0.00010 0.00016 0.00006 1.91930 A2 1.95025 -0.00003 0.00011 -0.00045 -0.00034 1.94991 A3 1.94511 0.00022 -0.00029 0.00031 0.00002 1.94513 A4 1.87845 0.00002 0.00007 0.00026 0.00032 1.87877 A5 1.88197 -0.00009 0.00015 0.00013 0.00029 1.88226 A6 1.88621 -0.00009 0.00008 -0.00040 -0.00032 1.88589 A7 2.03576 0.00047 -0.00015 0.00047 0.00032 2.03608 A8 1.90861 0.00013 0.00007 0.00218 0.00225 1.91086 A9 1.90821 -0.00006 -0.00005 0.00014 0.00009 1.90831 A10 1.88745 -0.00028 0.00016 -0.00050 -0.00035 1.88710 A11 1.86179 -0.00022 -0.00024 -0.00121 -0.00145 1.86034 A12 1.85327 -0.00008 0.00025 -0.00135 -0.00111 1.85216 A13 1.95140 0.00042 0.00025 0.00180 0.00205 1.95345 A14 1.98253 -0.00049 0.00053 0.00034 0.00086 1.98339 A15 1.94215 0.00016 0.00038 -0.00009 0.00028 1.94243 A16 1.95922 0.00055 -0.00018 0.00108 0.00091 1.96013 A17 1.87194 -0.00001 0.00015 0.00049 0.00065 1.87259 A18 1.95912 -0.00026 -0.00016 -0.00095 -0.00111 1.95801 A19 1.89527 -0.00047 0.00021 -0.00172 -0.00151 1.89376 A20 1.91296 0.00009 0.00002 0.00146 0.00149 1.91445 A21 1.86121 0.00007 -0.00002 -0.00054 -0.00056 1.86065 A22 1.92228 0.00007 -0.00003 0.00057 0.00055 1.92283 A23 1.95814 0.00024 -0.00003 0.00030 0.00027 1.95841 A24 1.91448 0.00009 0.00006 0.00066 0.00072 1.91520 A25 1.87565 -0.00013 0.00006 -0.00005 0.00001 1.87566 A26 1.90007 -0.00010 0.00010 -0.00037 -0.00028 1.89980 A27 1.89189 -0.00017 -0.00015 -0.00118 -0.00133 1.89056 A28 1.96719 0.00044 -0.00011 0.00199 0.00188 1.96907 A29 1.87216 -0.00020 -0.00012 -0.00191 -0.00203 1.87014 A30 1.95511 0.00012 -0.00014 0.00222 0.00208 1.95720 A31 1.89024 -0.00012 0.00042 -0.00124 -0.00082 1.88942 A32 1.91932 -0.00031 0.00002 -0.00044 -0.00042 1.91890 A33 1.85455 0.00003 -0.00005 -0.00097 -0.00102 1.85353 A34 1.92096 -0.00020 -0.00016 -0.00166 -0.00182 1.91914 A35 1.96168 -0.00009 0.00021 -0.00057 -0.00036 1.96132 A36 1.91378 0.00040 -0.00020 0.00238 0.00218 1.91596 A37 1.87660 0.00003 0.00007 -0.00065 -0.00058 1.87602 A38 1.89536 -0.00007 0.00002 0.00031 0.00034 1.89570 A39 1.89394 -0.00010 0.00007 0.00016 0.00023 1.89417 D1 3.10571 -0.00001 -0.00030 0.00013 -0.00017 3.10554 D2 -1.02975 0.00006 -0.00014 0.00162 0.00147 -1.02828 D3 0.99255 0.00000 0.00016 0.00129 0.00146 0.99401 D4 -1.09262 -0.00004 -0.00021 0.00027 0.00006 -1.09256 D5 1.05511 0.00003 -0.00006 0.00176 0.00170 1.05681 D6 3.07741 -0.00003 0.00025 0.00143 0.00168 3.07910 D7 1.01973 -0.00002 -0.00024 -0.00034 -0.00058 1.01915 D8 -3.11573 0.00006 -0.00009 0.00115 0.00106 -3.11467 D9 -1.09343 0.00000 0.00022 0.00082 0.00104 -1.09238 D10 -1.16080 0.00001 0.00331 0.00134 0.00465 -1.15616 D11 1.05500 0.00017 0.00448 0.00302 0.00750 1.06250 D12 2.96375 -0.00028 0.00320 -0.00151 0.00169 2.96544 D13 -1.10363 -0.00012 0.00436 0.00018 0.00454 -1.09909 D14 0.97671 0.00006 0.00296 0.00089 0.00384 0.98056 D15 -3.09067 0.00022 0.00412 0.00257 0.00669 -3.08397 D16 -2.72510 0.00020 0.00237 0.01805 0.02042 -2.70469 D17 -0.64473 -0.00007 0.00262 0.01689 0.01951 -0.62523 D18 1.39398 -0.00014 0.00260 0.01600 0.01860 1.41258 D19 1.32061 0.00039 0.00114 0.01621 0.01735 1.33796 D20 -2.88221 0.00012 0.00140 0.01504 0.01644 -2.86577 D21 -0.84350 0.00005 0.00138 0.01416 0.01554 -0.82796 D22 1.03914 -0.00012 0.00141 0.00167 0.00308 1.04222 D23 3.11813 -0.00014 0.00179 0.00006 0.00185 3.11998 D24 -1.13649 -0.00016 0.00158 -0.00105 0.00053 -1.13596 D25 -3.02341 0.00018 0.00250 0.00433 0.00684 -3.01658 D26 -0.94442 0.00016 0.00288 0.00272 0.00561 -0.93882 D27 1.08415 0.00014 0.00267 0.00161 0.00428 1.08843 D28 3.03111 -0.00005 0.00337 0.01125 0.01462 3.04573 D29 -1.16358 -0.00001 0.00340 0.01177 0.01518 -1.14840 D30 0.94012 -0.00002 0.00323 0.01093 0.01416 0.95428 D31 0.96446 -0.00006 0.00315 0.01110 0.01425 0.97871 D32 3.05296 -0.00002 0.00318 0.01162 0.01481 3.06776 D33 -1.12653 -0.00003 0.00301 0.01078 0.01379 -1.11274 D34 -1.06250 0.00007 0.00305 0.01190 0.01495 -1.04755 D35 1.02599 0.00011 0.00308 0.01243 0.01551 1.04151 D36 3.12969 0.00010 0.00291 0.01159 0.01450 -3.13899 D37 2.95630 -0.00002 0.00185 0.00285 0.00470 2.96100 D38 -1.23577 -0.00017 0.00197 0.00053 0.00249 -1.23328 D39 0.87236 -0.00007 0.00205 0.00201 0.00406 0.87642 D40 0.88785 0.00004 0.00179 0.00484 0.00662 0.89447 D41 2.97896 -0.00011 0.00190 0.00251 0.00441 2.98337 D42 -1.19609 -0.00001 0.00199 0.00399 0.00598 -1.19011 D43 -1.13180 0.00023 0.00160 0.00693 0.00853 -1.12326 D44 0.95932 0.00008 0.00172 0.00461 0.00632 0.96564 D45 3.06745 0.00018 0.00180 0.00609 0.00789 3.07534 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.060520 0.001800 NO RMS Displacement 0.013733 0.001200 NO Predicted change in Energy=-1.319062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218807 0.437973 -0.063329 2 6 0 0.150921 -0.217732 1.270768 3 7 0 1.427307 0.184441 1.870118 4 6 0 2.570818 -0.245744 1.061766 5 6 0 3.840462 -0.401077 1.891640 6 1 0 4.645281 -0.815411 1.276221 7 1 0 4.191558 0.552934 2.291737 8 1 0 3.653191 -1.076677 2.729324 9 1 0 2.316183 -1.220315 0.629818 10 1 0 2.761886 0.436017 0.212673 11 6 0 1.504719 1.611836 2.183034 12 6 0 0.429407 2.060726 3.164348 13 1 0 0.637567 3.078694 3.506461 14 1 0 -0.567485 2.062062 2.717063 15 1 0 0.419883 1.396087 4.032103 16 1 0 2.481761 1.789048 2.640855 17 1 0 1.471582 2.240326 1.273527 18 1 0 -0.642056 -0.030985 2.001416 19 1 0 0.195066 -1.304974 1.140823 20 1 0 -1.168672 0.034137 -0.427763 21 1 0 -0.335391 1.520516 0.036428 22 1 0 0.541023 0.247835 -0.826490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531817 0.000000 3 N 2.551899 1.466330 0.000000 4 C 3.084690 2.429067 1.464960 0.000000 5 C 4.582966 3.745906 2.483266 1.524735 0.000000 6 H 5.198531 4.533930 3.421663 2.161923 1.094599 7 H 5.001087 4.238284 2.820396 2.185753 1.092466 8 H 5.008537 3.889867 2.698743 2.154700 1.092346 9 H 3.107499 2.470698 2.074075 1.095995 2.141675 10 H 2.993445 2.892074 2.142783 1.105561 2.164020 11 C 3.065068 2.452003 1.463340 2.417522 3.097164 12 C 3.670342 2.975663 2.488228 3.785009 4.394946 13 H 4.522189 4.012677 3.417310 4.556960 4.997499 14 H 3.238800 2.793804 2.867398 4.232602 5.116481 15 H 4.254229 3.209630 2.675288 4.018088 4.417210 16 H 4.053528 3.367064 2.068979 2.577176 2.684034 17 H 2.809463 2.790377 2.141155 2.726483 3.601481 18 H 2.159220 1.094319 2.084685 3.354344 4.499110 19 H 2.158503 1.095869 2.066071 2.602386 3.830101 20 H 1.094595 2.165588 3.470152 4.034949 5.537190 21 H 1.093364 2.186688 2.873086 3.552048 4.957023 22 H 1.093576 2.183443 2.839227 2.815883 4.323843 6 7 8 9 10 6 H 0.000000 7 H 1.763379 0.000000 8 H 1.778767 1.771145 0.000000 9 H 2.450813 3.069759 2.493220 0.000000 10 H 2.498876 2.525893 3.068583 1.765248 0.000000 11 C 4.071482 2.890016 3.484604 3.330471 2.616361 12 C 5.441578 4.145921 4.519438 4.555106 4.097868 13 H 6.016627 4.526132 5.192788 5.438227 4.727105 14 H 6.126076 5.010674 5.259842 4.842121 4.472215 15 H 5.508139 4.238551 4.273883 4.692234 4.582004 16 H 3.650514 2.138519 3.097169 3.623252 2.793784 17 H 4.405667 3.358915 4.228625 3.619911 2.458827 18 H 5.394179 4.877404 4.480231 3.470874 3.873566 19 H 4.479110 4.555039 3.812360 2.183445 3.237450 20 H 6.117789 6.032984 5.869537 3.851798 4.002619 21 H 5.639214 5.149359 5.468628 3.859419 3.286385 22 H 4.732528 4.810699 4.907518 2.725343 2.459168 11 12 13 14 15 11 C 0.000000 12 C 1.523409 0.000000 13 H 2.157565 1.093907 0.000000 14 H 2.186760 1.092639 1.763191 0.000000 15 H 2.154640 1.093084 1.776190 1.774189 0.000000 16 H 1.093442 2.135418 2.411123 3.062393 2.518200 17 H 1.106029 2.166469 2.526744 2.504670 3.070594 18 H 2.709334 2.622156 3.684115 2.213269 2.699618 19 H 3.362912 3.934146 5.000860 3.795122 3.963051 20 H 4.056158 4.423141 5.292443 3.789966 4.926339 21 H 2.828827 3.265062 3.926283 2.744621 4.068334 22 H 3.441866 4.384725 5.176635 4.132430 4.993904 16 17 18 19 20 16 H 0.000000 17 H 1.758891 0.000000 18 H 3.671463 3.186871 0.000000 19 H 4.129413 3.770445 1.750554 0.000000 20 H 5.081515 3.838307 2.486458 2.472541 0.000000 21 H 3.845971 2.305145 2.522376 3.079686 1.766113 22 H 4.261958 3.040729 3.078062 2.530064 1.768532 21 22 21 H 0.000000 22 H 1.769871 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535870 1.675272 -0.455961 2 6 0 0.891061 0.927934 0.715435 3 7 0 -0.172719 -0.024742 0.382409 4 6 0 -1.356791 0.645382 -0.160743 5 6 0 -2.630139 -0.165377 0.053899 6 1 0 -3.502542 0.407754 -0.275617 7 1 0 -2.622441 -1.102619 -0.507351 8 1 0 -2.742839 -0.401190 1.114518 9 1 0 -1.460204 1.601258 0.365387 10 1 0 -1.244835 0.885930 -1.233994 11 6 0 0.267490 -1.114848 -0.488941 12 6 0 1.387377 -1.945873 0.124268 13 1 0 1.553967 -2.846847 -0.473332 14 1 0 2.333553 -1.401158 0.167816 15 1 0 1.112330 -2.245958 1.138729 16 1 0 -0.594917 -1.767600 -0.649515 17 1 0 0.570698 -0.752558 -1.488996 18 1 0 1.663416 0.393208 1.276746 19 1 0 0.455157 1.652634 1.412376 20 1 0 2.285324 2.380226 -0.082467 21 1 0 2.038657 0.991101 -1.144844 22 1 0 0.794501 2.244071 -1.024070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8740690 2.0344329 1.3692301 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2845560184 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000015 0.000422 -0.001555 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.369426676 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829341836D-01 E2= -0.1148505732D+00 alpha-beta T2 = 0.2380571452D+00 E2= -0.7285358952D+00 beta-beta T2 = 0.3829341836D-01 E2= -0.1148505732D+00 ANorm= 0.1146579252D+01 E2 = -0.9582370417D+00 EUMP2 = -0.29132766371747D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.49D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=7.98D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.99D-04 Max=1.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.69D-05 Max=2.98D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-05 Max=1.63D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-06 Max=3.56D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.20D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=2.95D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.78D-08 Max=6.20D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-08 Max=1.74D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.56D-09 Max=4.27D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-09 Max=1.14D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.13D-10 Max=1.27D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.12D-11 Max=6.54D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000115124 -0.000060786 0.000160625 2 6 -0.000025285 0.000516907 -0.000217917 3 7 0.000129339 -0.000336757 0.000015823 4 6 0.000199197 0.000236098 -0.000039801 5 6 -0.000089133 -0.000086817 -0.000053536 6 1 0.000041239 -0.000041360 0.000005614 7 1 0.000017620 -0.000044039 0.000055685 8 1 0.000020978 -0.000004595 0.000018444 9 1 0.000156739 -0.000006964 0.000046379 10 1 -0.000054056 -0.000064247 0.000004582 11 6 -0.000431479 -0.000024686 -0.000076988 12 6 0.000178609 -0.000218531 -0.000109334 13 1 -0.000004055 0.000126322 0.000032911 14 1 0.000015680 0.000005001 0.000015690 15 1 -0.000084563 0.000119823 0.000003244 16 1 0.000157121 0.000053289 -0.000000295 17 1 -0.000073954 0.000064609 0.000095532 18 1 0.000002121 -0.000099547 0.000064844 19 1 -0.000105771 -0.000108047 0.000046475 20 1 -0.000046641 -0.000013548 -0.000050565 21 1 0.000000385 -0.000032946 -0.000017312 22 1 -0.000119213 0.000020821 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516907 RMS 0.000127745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397154 RMS 0.000096683 Search for a local minimum. Step number 16 out of a maximum of 115 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= -1.75D-05 DEPred=-1.32D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 3.3741D+00 2.0214D-01 Trust test= 1.33D+00 RLast= 6.74D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00117 0.00234 0.00243 0.00410 0.00590 Eigenvalues --- 0.00854 0.01736 0.03928 0.04479 0.04549 Eigenvalues --- 0.05066 0.05320 0.05374 0.05404 0.05437 Eigenvalues --- 0.05538 0.05582 0.05663 0.05710 0.09289 Eigenvalues --- 0.09496 0.10411 0.12592 0.12904 0.13503 Eigenvalues --- 0.14157 0.15735 0.15967 0.15999 0.16020 Eigenvalues --- 0.16053 0.16138 0.16296 0.16511 0.19091 Eigenvalues --- 0.20998 0.23970 0.25491 0.27026 0.28520 Eigenvalues --- 0.29119 0.29164 0.33683 0.33755 0.34404 Eigenvalues --- 0.34729 0.34776 0.34788 0.34810 0.34813 Eigenvalues --- 0.34814 0.34824 0.34871 0.34936 0.35028 Eigenvalues --- 0.35272 0.35394 0.37691 0.39611 0.41615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.40800100D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45505 -0.38445 -0.01736 -0.03875 -0.01448 Iteration 1 RMS(Cart)= 0.01517307 RMS(Int)= 0.00012886 Iteration 2 RMS(Cart)= 0.00015249 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89471 -0.00011 0.00012 -0.00082 -0.00070 2.89402 R2 2.06849 0.00006 0.00000 0.00009 0.00010 2.06858 R3 2.06616 -0.00003 0.00004 -0.00004 -0.00001 2.06615 R4 2.06656 -0.00009 0.00012 -0.00011 0.00001 2.06657 R5 2.77096 0.00010 -0.00044 0.00052 0.00008 2.77104 R6 2.06796 0.00002 0.00004 0.00017 0.00022 2.06818 R7 2.07089 0.00010 -0.00011 0.00017 0.00006 2.07095 R8 2.76837 0.00021 0.00031 0.00027 0.00058 2.76895 R9 2.76531 0.00010 -0.00001 0.00014 0.00013 2.76544 R10 2.88133 0.00002 0.00015 -0.00047 -0.00033 2.88100 R11 2.07113 -0.00005 0.00016 -0.00012 0.00004 2.07117 R12 2.08921 -0.00005 0.00003 -0.00031 -0.00028 2.08893 R13 2.06849 0.00004 0.00017 0.00008 0.00025 2.06874 R14 2.06446 -0.00001 -0.00001 0.00009 0.00009 2.06455 R15 2.06424 0.00001 -0.00001 -0.00002 -0.00003 2.06420 R16 2.87883 -0.00010 -0.00044 -0.00006 -0.00050 2.87832 R17 2.06631 0.00015 0.00026 0.00029 0.00055 2.06685 R18 2.09009 -0.00004 0.00019 -0.00037 -0.00018 2.08991 R19 2.06718 0.00013 0.00002 0.00026 0.00028 2.06746 R20 2.06479 -0.00002 -0.00010 0.00014 0.00004 2.06483 R21 2.06563 -0.00007 0.00008 -0.00021 -0.00013 2.06550 A1 1.91930 0.00002 0.00006 -0.00009 -0.00002 1.91928 A2 1.94991 0.00000 -0.00010 0.00041 0.00030 1.95021 A3 1.94513 0.00010 -0.00024 0.00003 -0.00022 1.94491 A4 1.87877 -0.00002 0.00018 -0.00012 0.00006 1.87884 A5 1.88226 -0.00007 0.00023 -0.00024 -0.00001 1.88225 A6 1.88589 -0.00004 -0.00011 -0.00001 -0.00012 1.88577 A7 2.03608 0.00021 0.00007 0.00003 0.00009 2.03617 A8 1.91086 -0.00001 0.00103 -0.00021 0.00082 1.91168 A9 1.90831 -0.00004 0.00005 0.00045 0.00049 1.90880 A10 1.88710 -0.00012 -0.00006 -0.00012 -0.00018 1.88692 A11 1.86034 -0.00002 -0.00087 0.00039 -0.00048 1.85986 A12 1.85216 -0.00004 -0.00029 -0.00059 -0.00089 1.85127 A13 1.95345 0.00039 0.00087 0.00095 0.00181 1.95526 A14 1.98339 -0.00040 0.00072 -0.00281 -0.00209 1.98130 A15 1.94243 0.00001 0.00025 -0.00073 -0.00049 1.94194 A16 1.96013 -0.00001 0.00033 -0.00144 -0.00111 1.95902 A17 1.87259 0.00011 0.00034 0.00066 0.00100 1.87359 A18 1.95801 -0.00003 -0.00059 0.00016 -0.00042 1.95758 A19 1.89376 -0.00019 -0.00049 -0.00081 -0.00131 1.89246 A20 1.91445 0.00012 0.00065 0.00137 0.00202 1.91646 A21 1.86065 0.00000 -0.00029 0.00008 -0.00021 1.86044 A22 1.92283 0.00003 0.00025 0.00017 0.00042 1.92325 A23 1.95841 0.00008 0.00005 0.00029 0.00034 1.95875 A24 1.91520 0.00000 0.00037 -0.00032 0.00005 1.91525 A25 1.87566 -0.00003 0.00003 0.00045 0.00049 1.87615 A26 1.89980 -0.00003 -0.00005 -0.00003 -0.00008 1.89971 A27 1.89056 -0.00005 -0.00068 -0.00056 -0.00124 1.88933 A28 1.96907 0.00019 0.00084 0.00022 0.00106 1.97013 A29 1.87014 -0.00005 -0.00107 0.00000 -0.00107 1.86907 A30 1.95720 0.00001 0.00087 -0.00055 0.00032 1.95752 A31 1.88942 -0.00001 -0.00018 0.00153 0.00135 1.89076 A32 1.91890 -0.00016 -0.00013 -0.00093 -0.00107 1.91783 A33 1.85353 0.00002 -0.00048 -0.00016 -0.00065 1.85288 A34 1.91914 -0.00001 -0.00085 0.00000 -0.00085 1.91830 A35 1.96132 -0.00003 -0.00002 0.00013 0.00011 1.96143 A36 1.91596 0.00019 0.00075 0.00073 0.00148 1.91744 A37 1.87602 -0.00002 -0.00023 -0.00036 -0.00059 1.87543 A38 1.89570 -0.00007 0.00019 -0.00011 0.00008 1.89577 A39 1.89417 -0.00007 0.00015 -0.00042 -0.00027 1.89391 D1 3.10554 0.00004 -0.00026 0.00153 0.00127 3.10681 D2 -1.02828 0.00003 0.00056 0.00122 0.00178 -1.02650 D3 0.99401 -0.00005 0.00081 0.00064 0.00145 0.99546 D4 -1.09256 0.00003 -0.00006 0.00159 0.00153 -1.09103 D5 1.05681 0.00002 0.00076 0.00127 0.00204 1.05884 D6 3.07910 -0.00006 0.00102 0.00070 0.00171 3.08081 D7 1.01915 0.00005 -0.00044 0.00188 0.00144 1.02060 D8 -3.11467 0.00004 0.00038 0.00156 0.00195 -3.11272 D9 -1.09238 -0.00004 0.00064 0.00098 0.00162 -1.09076 D10 -1.15616 -0.00003 0.00349 0.00028 0.00377 -1.15239 D11 1.06250 -0.00002 0.00516 -0.00227 0.00289 1.06539 D12 2.96544 -0.00008 0.00211 0.00064 0.00275 2.96819 D13 -1.09909 -0.00006 0.00378 -0.00191 0.00187 -1.09721 D14 0.98056 0.00004 0.00291 0.00119 0.00410 0.98465 D15 -3.08397 0.00005 0.00457 -0.00136 0.00322 -3.08076 D16 -2.70469 0.00004 0.01120 0.00720 0.01841 -2.68628 D17 -0.62523 -0.00014 0.01101 0.00578 0.01679 -0.60843 D18 1.41258 -0.00009 0.01054 0.00638 0.01691 1.42949 D19 1.33796 0.00025 0.00933 0.01083 0.02017 1.35812 D20 -2.86577 0.00007 0.00914 0.00941 0.01855 -2.84721 D21 -0.82796 0.00012 0.00867 0.01000 0.01867 -0.80929 D22 1.04222 -0.00012 0.00302 0.00857 0.01159 1.05381 D23 3.11998 -0.00006 0.00259 0.01058 0.01318 3.13316 D24 -1.13596 -0.00006 0.00184 0.01009 0.01193 -1.12404 D25 -3.01658 0.00010 0.00500 0.00692 0.01192 -3.00465 D26 -0.93882 0.00016 0.00457 0.00894 0.01351 -0.92531 D27 1.08843 0.00016 0.00382 0.00844 0.01226 1.10069 D28 3.04573 -0.00003 0.00846 0.00434 0.01279 3.05852 D29 -1.14840 0.00001 0.00870 0.00522 0.01392 -1.13449 D30 0.95428 -0.00001 0.00813 0.00447 0.01260 0.96689 D31 0.97871 -0.00003 0.00816 0.00492 0.01307 0.99178 D32 3.06776 0.00000 0.00840 0.00580 0.01420 3.08196 D33 -1.11274 -0.00001 0.00783 0.00506 0.01288 -1.09985 D34 -1.04755 0.00001 0.00843 0.00453 0.01295 -1.03459 D35 1.04151 0.00005 0.00867 0.00541 0.01408 1.05559 D36 -3.13899 0.00004 0.00810 0.00467 0.01277 -3.12623 D37 2.96100 0.00004 0.00261 0.00538 0.00799 2.96900 D38 -1.23328 -0.00001 0.00173 0.00501 0.00674 -1.22654 D39 0.87642 0.00001 0.00244 0.00507 0.00751 0.88393 D40 0.89447 -0.00001 0.00355 0.00425 0.00779 0.90227 D41 2.98337 -0.00006 0.00267 0.00388 0.00654 2.98992 D42 -1.19011 -0.00003 0.00337 0.00394 0.00731 -1.18280 D43 -1.12326 0.00007 0.00430 0.00409 0.00838 -1.11488 D44 0.96564 0.00002 0.00342 0.00372 0.00713 0.97277 D45 3.07534 0.00004 0.00412 0.00378 0.00790 3.08324 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.059115 0.001800 NO RMS Displacement 0.015175 0.001200 NO Predicted change in Energy=-6.307096D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.218470 0.432017 -0.066329 2 6 0 0.152316 -0.216994 1.270322 3 7 0 1.428250 0.189601 1.867751 4 6 0 2.573973 -0.237205 1.060186 5 6 0 3.836745 -0.411127 1.896516 6 1 0 4.647373 -0.810244 1.278437 7 1 0 4.183292 0.533111 2.323019 8 1 0 3.643220 -1.106305 2.716552 9 1 0 2.317359 -1.205170 0.614716 10 1 0 2.772963 0.453871 0.220687 11 6 0 1.499473 1.618242 2.176750 12 6 0 0.433508 2.063268 3.169540 13 1 0 0.635765 3.086543 3.499626 14 1 0 -0.569566 2.050846 2.736415 15 1 0 0.442431 1.406552 4.043224 16 1 0 2.481762 1.802401 2.621096 17 1 0 1.450913 2.244758 1.266692 18 1 0 -0.640662 -0.028954 2.000809 19 1 0 0.198283 -1.304818 1.145743 20 1 0 -1.168518 0.026115 -0.428134 21 1 0 -0.335125 1.515044 0.027922 22 1 0 0.540920 0.238166 -0.829000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531448 0.000000 3 N 2.551689 1.466372 0.000000 4 C 3.084580 2.430841 1.465267 0.000000 5 C 4.583495 3.742302 2.482449 1.524562 0.000000 6 H 5.198849 4.534043 3.421949 2.162173 1.094730 7 H 5.009462 4.233154 2.813454 2.185872 1.092512 8 H 5.002350 3.881864 2.702948 2.154569 1.092329 9 H 3.094290 2.468546 2.075090 1.096016 2.140573 10 H 3.005249 2.901651 2.142641 1.105415 2.165239 11 C 3.064288 2.450415 1.463409 2.417426 3.108008 12 C 3.681970 2.980888 2.488934 3.784593 4.396049 13 H 4.526837 4.014583 3.418087 4.555746 5.004991 14 H 3.255649 2.795289 2.865323 4.234001 5.116867 15 H 4.274919 3.226306 2.680576 4.017950 4.408365 16 H 4.048636 3.365838 2.068463 2.570007 2.694569 17 H 2.801752 2.783269 2.141367 2.732041 3.625272 18 H 2.159583 1.094434 2.084674 3.355893 4.494899 19 H 2.158564 1.095899 2.065770 2.605959 3.821093 20 H 1.094647 2.165284 3.470017 4.036171 5.536050 21 H 1.093361 2.186575 2.872500 3.549478 4.960471 22 H 1.093580 2.182964 2.839397 2.815725 4.325793 6 7 8 9 10 6 H 0.000000 7 H 1.763838 0.000000 8 H 1.778806 1.770375 0.000000 9 H 2.454681 3.069466 2.487045 0.000000 10 H 2.496044 2.532806 3.069338 1.765008 0.000000 11 C 4.076001 2.898584 3.508588 3.328745 2.608394 12 C 5.439669 4.137494 4.533613 4.556172 4.093769 13 H 6.017610 4.526518 5.219000 5.437762 4.716992 14 H 6.126009 5.006403 5.264557 4.841238 4.477914 15 H 5.499070 4.209043 4.280135 4.700118 4.577201 16 H 3.649455 2.143631 3.133475 3.619126 2.768627 17 H 4.421598 3.392853 4.258864 3.616324 2.459516 18 H 5.394029 4.867265 4.474887 3.471977 3.880050 19 H 4.478461 4.543595 3.791364 2.186870 3.252337 20 H 6.118535 6.038854 5.858690 3.841216 4.017364 21 H 5.638797 5.162145 5.470596 3.844419 3.289902 22 H 4.733224 4.825876 4.899265 2.706154 2.475961 11 12 13 14 15 11 C 0.000000 12 C 1.523142 0.000000 13 H 2.156826 1.094055 0.000000 14 H 2.186617 1.092661 1.762946 0.000000 15 H 2.155429 1.093013 1.776301 1.773979 0.000000 16 H 1.093732 2.136396 2.414237 3.063597 2.517542 17 H 1.105932 2.165383 2.521718 2.505997 3.070627 18 H 2.706361 2.626246 3.685382 2.207202 2.721254 19 H 3.361600 3.936380 5.001620 3.792138 3.975743 20 H 4.054438 4.433930 5.296126 3.804293 4.949121 21 H 2.827341 3.280413 3.932551 2.770917 4.091333 22 H 3.443540 4.396687 5.182591 4.151045 5.011326 16 17 18 19 20 16 H 0.000000 17 H 1.758618 0.000000 18 H 3.672622 3.175434 0.000000 19 H 4.128651 3.766059 1.750084 0.000000 20 H 5.077159 3.828346 2.486248 2.473180 0.000000 21 H 3.839528 2.292807 2.523799 3.079881 1.766194 22 H 4.256390 3.040793 3.078199 2.529389 1.768570 21 22 21 H 0.000000 22 H 1.769799 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531175 1.683999 -0.449579 2 6 0 0.886935 0.929130 0.716809 3 7 0 -0.172418 -0.026276 0.377371 4 6 0 -1.357508 0.638900 -0.170450 5 6 0 -2.630628 -0.167171 0.061294 6 1 0 -3.503059 0.396688 -0.284192 7 1 0 -2.620846 -1.118635 -0.475551 8 1 0 -2.745519 -0.376928 1.127120 9 1 0 -1.458666 1.601730 0.343336 10 1 0 -1.248340 0.865393 -1.246891 11 6 0 0.277666 -1.111808 -0.494760 12 6 0 1.387277 -1.949685 0.127083 13 1 0 1.564514 -2.842615 -0.479727 14 1 0 2.332415 -1.405380 0.193075 15 1 0 1.096472 -2.263360 1.132925 16 1 0 -0.584990 -1.760393 -0.671992 17 1 0 0.595656 -0.744170 -1.488143 18 1 0 1.659692 0.394996 1.278355 19 1 0 0.446346 1.648621 1.416244 20 1 0 2.277996 2.389320 -0.071385 21 1 0 2.036906 1.004982 -1.141395 22 1 0 0.788853 2.253488 -1.015759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8650889 2.0354777 1.3681292 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2040052838 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.43D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000301 0.000689 -0.000947 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -290.369448167 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829231738D-01 E2= -0.1148450677D+00 alpha-beta T2 = 0.2380620594D+00 E2= -0.7285311131D+00 beta-beta T2 = 0.3829231738D-01 E2= -0.1148450677D+00 ANorm= 0.1146580435D+01 E2 = -0.9582212485D+00 EUMP2 = -0.29132766941543D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=8.09D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=1.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.68D-05 Max=2.97D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-05 Max=1.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-06 Max=3.33D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=2.85D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.75D-08 Max=5.68D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-08 Max=1.80D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.55D-09 Max=4.22D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.34D-09 Max=1.11D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.12D-10 Max=1.34D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.10D-11 Max=6.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000017308 -0.000002936 0.000064607 2 6 0.000106269 0.000077037 -0.000009651 3 7 -0.000127275 -0.000005552 0.000036347 4 6 -0.000040309 0.000051345 -0.000012318 5 6 0.000064631 -0.000057648 0.000004283 6 1 0.000014281 -0.000014802 0.000044905 7 1 -0.000038218 0.000043791 -0.000008308 8 1 -0.000014507 -0.000007452 -0.000005742 9 1 0.000091213 0.000033626 -0.000012497 10 1 -0.000011856 -0.000043899 0.000022853 11 6 0.000041472 -0.000063988 -0.000095191 12 6 0.000155313 -0.000021147 0.000014603 13 1 -0.000022463 0.000050747 0.000068990 14 1 0.000047379 -0.000001932 -0.000015366 15 1 -0.000052063 0.000032589 -0.000027076 16 1 0.000006600 0.000114190 0.000042782 17 1 -0.000009276 0.000014176 0.000053126 18 1 0.000049901 -0.000047503 -0.000023643 19 1 -0.000135863 -0.000111388 -0.000059468 20 1 -0.000015549 0.000007197 -0.000052387 21 1 -0.000042202 -0.000064253 -0.000027664 22 1 -0.000084787 0.000017802 -0.000003183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155313 RMS 0.000054926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230443 RMS 0.000065332 Search for a local minimum. Step number 17 out of a maximum of 115 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= -5.70D-06 DEPred=-6.31D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 7.17D-02 DXNew= 3.3741D+00 2.1505D-01 Trust test= 9.03D-01 RLast= 7.17D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00112 0.00239 0.00254 0.00396 0.00600 Eigenvalues --- 0.00877 0.01760 0.03977 0.04459 0.04514 Eigenvalues --- 0.05061 0.05290 0.05373 0.05395 0.05430 Eigenvalues --- 0.05538 0.05564 0.05639 0.05680 0.09328 Eigenvalues --- 0.09440 0.10472 0.12416 0.12899 0.13611 Eigenvalues --- 0.14142 0.15684 0.15978 0.16010 0.16047 Eigenvalues --- 0.16065 0.16143 0.16314 0.16624 0.19238 Eigenvalues --- 0.20725 0.23704 0.25667 0.26779 0.28472 Eigenvalues --- 0.29053 0.29207 0.33592 0.33997 0.34389 Eigenvalues --- 0.34729 0.34753 0.34783 0.34805 0.34813 Eigenvalues --- 0.34816 0.34842 0.34867 0.34886 0.35026 Eigenvalues --- 0.35271 0.35506 0.37352 0.38736 0.42976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.32465800D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85246 0.30492 -0.21077 0.05339 0.00000 Iteration 1 RMS(Cart)= 0.00299463 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89402 0.00003 0.00016 -0.00006 0.00010 2.89411 R2 2.06858 0.00003 0.00002 0.00006 0.00009 2.06867 R3 2.06615 -0.00006 -0.00001 -0.00012 -0.00013 2.06603 R4 2.06657 -0.00006 0.00000 -0.00008 -0.00008 2.06649 R5 2.77104 0.00017 -0.00018 -0.00014 -0.00032 2.77073 R6 2.06818 -0.00006 -0.00005 0.00000 -0.00005 2.06813 R7 2.07095 0.00011 -0.00001 0.00028 0.00027 2.07122 R8 2.76895 0.00003 -0.00003 0.00006 0.00004 2.76899 R9 2.76544 0.00014 -0.00004 -0.00002 -0.00006 2.76538 R10 2.88100 0.00005 0.00013 0.00005 0.00018 2.88119 R11 2.07117 -0.00005 0.00003 -0.00006 -0.00003 2.07114 R12 2.08893 -0.00005 0.00005 -0.00012 -0.00007 2.08886 R13 2.06874 -0.00001 0.00002 -0.00002 0.00000 2.06874 R14 2.06455 0.00002 -0.00002 0.00008 0.00006 2.06461 R15 2.06420 0.00000 0.00001 -0.00001 0.00000 2.06421 R16 2.87832 -0.00005 -0.00013 -0.00001 -0.00014 2.87818 R17 2.06685 0.00004 0.00001 0.00017 0.00018 2.06704 R18 2.08991 -0.00004 0.00016 -0.00014 0.00002 2.08993 R19 2.06746 0.00006 0.00001 0.00016 0.00017 2.06763 R20 2.06483 -0.00004 -0.00008 0.00004 -0.00005 2.06478 R21 2.06550 -0.00004 0.00003 -0.00014 -0.00011 2.06538 A1 1.91928 0.00004 0.00010 0.00028 0.00038 1.91966 A2 1.95021 0.00003 -0.00014 0.00016 0.00002 1.95024 A3 1.94491 0.00007 0.00005 0.00015 0.00019 1.94510 A4 1.87884 -0.00005 0.00003 -0.00030 -0.00027 1.87857 A5 1.88225 -0.00006 0.00002 -0.00034 -0.00032 1.88193 A6 1.88577 -0.00003 -0.00006 0.00002 -0.00004 1.88573 A7 2.03617 0.00023 0.00013 0.00053 0.00066 2.03683 A8 1.91168 -0.00006 0.00025 -0.00025 0.00000 1.91168 A9 1.90880 -0.00012 -0.00005 -0.00022 -0.00027 1.90853 A10 1.88692 -0.00010 -0.00007 -0.00048 -0.00055 1.88637 A11 1.85986 0.00004 -0.00020 0.00086 0.00066 1.86052 A12 1.85127 0.00000 -0.00009 -0.00053 -0.00062 1.85065 A13 1.95526 0.00013 -0.00007 0.00100 0.00093 1.95619 A14 1.98130 0.00012 0.00046 0.00062 0.00108 1.98238 A15 1.94194 -0.00020 0.00001 0.00004 0.00005 1.94199 A16 1.95902 -0.00016 0.00039 -0.00074 -0.00035 1.95867 A17 1.87359 0.00011 -0.00013 0.00086 0.00073 1.87431 A18 1.95758 0.00004 -0.00009 0.00008 -0.00001 1.95757 A19 1.89246 -0.00001 -0.00004 -0.00015 -0.00020 1.89226 A20 1.91646 0.00006 -0.00011 0.00030 0.00019 1.91665 A21 1.86044 -0.00003 -0.00004 -0.00031 -0.00036 1.86008 A22 1.92325 0.00009 0.00002 0.00058 0.00061 1.92386 A23 1.95875 -0.00009 0.00000 -0.00051 -0.00051 1.95823 A24 1.91525 -0.00002 0.00010 -0.00022 -0.00012 1.91513 A25 1.87615 0.00001 -0.00009 0.00026 0.00017 1.87632 A26 1.89971 -0.00002 -0.00005 -0.00003 -0.00008 1.89963 A27 1.88933 0.00004 0.00002 -0.00008 -0.00006 1.88927 A28 1.97013 0.00007 0.00027 -0.00016 0.00011 1.97023 A29 1.86907 0.00005 -0.00022 0.00089 0.00067 1.86974 A30 1.95752 0.00001 0.00033 0.00003 0.00036 1.95788 A31 1.89076 -0.00010 -0.00049 0.00002 -0.00047 1.89029 A32 1.91783 -0.00003 0.00011 -0.00046 -0.00035 1.91748 A33 1.85288 0.00000 -0.00005 -0.00029 -0.00034 1.85254 A34 1.91830 0.00009 -0.00015 0.00070 0.00054 1.91884 A35 1.96143 -0.00008 -0.00009 -0.00038 -0.00047 1.96096 A36 1.91744 0.00006 0.00017 0.00019 0.00036 1.91780 A37 1.87543 -0.00001 -0.00003 -0.00003 -0.00006 1.87536 A38 1.89577 -0.00005 0.00003 -0.00015 -0.00012 1.89565 A39 1.89391 -0.00001 0.00007 -0.00034 -0.00027 1.89364 D1 3.10681 0.00004 -0.00015 -0.00263 -0.00278 3.10403 D2 -1.02650 0.00003 0.00006 -0.00308 -0.00302 -1.02952 D3 0.99546 -0.00007 0.00007 -0.00398 -0.00391 0.99155 D4 -1.09103 0.00002 -0.00013 -0.00272 -0.00285 -1.09387 D5 1.05884 0.00001 0.00008 -0.00317 -0.00309 1.05576 D6 3.08081 -0.00009 0.00009 -0.00407 -0.00398 3.07683 D7 1.02060 0.00005 -0.00027 -0.00248 -0.00275 1.01784 D8 -3.11272 0.00004 -0.00006 -0.00293 -0.00299 -3.11571 D9 -1.09076 -0.00006 -0.00006 -0.00383 -0.00389 -1.09464 D10 -1.15239 0.00000 -0.00114 -0.00180 -0.00294 -1.15533 D11 1.06539 -0.00006 -0.00080 -0.00037 -0.00117 1.06421 D12 2.96819 -0.00001 -0.00151 -0.00147 -0.00298 2.96522 D13 -1.09721 -0.00007 -0.00117 -0.00004 -0.00121 -1.09842 D14 0.98465 0.00002 -0.00128 -0.00105 -0.00233 0.98232 D15 -3.08076 -0.00004 -0.00094 0.00038 -0.00056 -3.08132 D16 -2.68628 0.00006 -0.00009 0.00411 0.00401 -2.68227 D17 -0.60843 0.00002 0.00000 0.00403 0.00403 -0.60440 D18 1.42949 0.00007 -0.00018 0.00422 0.00404 1.43354 D19 1.35812 -0.00005 -0.00067 0.00242 0.00175 1.35987 D20 -2.84721 -0.00009 -0.00058 0.00234 0.00177 -2.84544 D21 -0.80929 -0.00004 -0.00076 0.00253 0.00178 -0.80751 D22 1.05381 -0.00002 -0.00037 0.00087 0.00050 1.05431 D23 3.13316 -0.00007 -0.00096 0.00138 0.00042 3.13358 D24 -1.12404 -0.00003 -0.00098 0.00159 0.00061 -1.12343 D25 -3.00465 0.00009 -0.00007 0.00279 0.00271 -3.00194 D26 -0.92531 0.00004 -0.00066 0.00330 0.00263 -0.92267 D27 1.10069 0.00007 -0.00068 0.00350 0.00282 1.10351 D28 3.05852 0.00001 -0.00055 0.00102 0.00047 3.05899 D29 -1.13449 0.00003 -0.00065 0.00141 0.00076 -1.13372 D30 0.96689 0.00000 -0.00056 0.00083 0.00027 0.96715 D31 0.99178 -0.00002 -0.00060 0.00051 -0.00009 0.99169 D32 3.08196 0.00000 -0.00070 0.00090 0.00020 3.08216 D33 -1.09985 -0.00003 -0.00061 0.00032 -0.00030 -1.10015 D34 -1.03459 0.00000 -0.00046 0.00080 0.00034 -1.03425 D35 1.05559 0.00001 -0.00056 0.00120 0.00063 1.05622 D36 -3.12623 -0.00001 -0.00047 0.00061 0.00014 -3.12609 D37 2.96900 0.00000 -0.00110 0.00018 -0.00091 2.96808 D38 -1.22654 0.00000 -0.00130 0.00037 -0.00093 -1.22746 D39 0.88393 -0.00003 -0.00115 -0.00018 -0.00133 0.88260 D40 0.90227 -0.00004 -0.00067 -0.00084 -0.00150 0.90076 D41 2.98992 -0.00004 -0.00087 -0.00065 -0.00152 2.98840 D42 -1.18280 -0.00007 -0.00072 -0.00120 -0.00192 -1.18472 D43 -1.11488 0.00003 -0.00039 -0.00025 -0.00064 -1.11552 D44 0.97277 0.00003 -0.00058 -0.00007 -0.00065 0.97212 D45 3.08324 0.00001 -0.00043 -0.00062 -0.00105 3.08219 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.014302 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-1.438127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221161 0.431486 -0.066287 2 6 0 0.152985 -0.217452 1.269522 3 7 0 1.428680 0.190819 1.865905 4 6 0 2.575329 -0.236232 1.059745 5 6 0 3.836224 -0.412736 1.898540 6 1 0 4.648229 -0.811502 1.282043 7 1 0 4.182108 0.530702 2.327425 8 1 0 3.640132 -1.109011 2.717037 9 1 0 2.319042 -1.203253 0.612079 10 1 0 2.776634 0.455795 0.221629 11 6 0 1.499802 1.619391 2.175098 12 6 0 0.435155 2.063945 3.169399 13 1 0 0.637637 3.086965 3.500430 14 1 0 -0.568197 2.052020 2.736968 15 1 0 0.444292 1.406530 4.042481 16 1 0 2.482525 1.804536 2.618311 17 1 0 1.449672 2.246414 1.265461 18 1 0 -0.639137 -0.031199 2.001352 19 1 0 0.199789 -1.305312 1.144305 20 1 0 -1.169523 0.021993 -0.428610 21 1 0 -0.342693 1.513794 0.029260 22 1 0 0.538679 0.242023 -0.829554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531499 0.000000 3 N 2.552110 1.466205 0.000000 4 C 3.087742 2.431483 1.465288 0.000000 5 C 4.586461 3.741664 2.482259 1.524660 0.000000 6 H 5.203266 4.534344 3.422139 2.162699 1.094730 7 H 5.012831 4.232342 2.812451 2.185621 1.092545 8 H 5.002960 3.879481 2.702685 2.154569 1.092331 9 H 3.095995 2.468975 2.075635 1.096001 2.140500 10 H 3.011688 2.904285 2.142623 1.105379 2.165434 11 C 3.065394 2.451117 1.463378 2.417459 3.108841 12 C 3.683115 2.982268 2.488934 3.784415 4.395032 13 H 4.528860 4.016342 3.418345 4.555791 5.004490 14 H 3.256502 2.797142 2.865369 4.234493 5.116337 15 H 4.274987 3.226683 2.680384 4.017051 4.405839 16 H 4.049969 3.366663 2.069005 2.569527 2.695712 17 H 2.803427 2.784250 2.141598 2.733670 3.628705 18 H 2.159609 1.094405 2.084108 3.355808 4.492771 19 H 2.158517 1.096043 2.066226 2.606390 3.819584 20 H 1.094692 2.165643 3.470441 4.038043 5.537338 21 H 1.093293 2.186586 2.874246 3.555185 4.966797 22 H 1.093540 2.183116 2.839053 2.818886 4.329550 6 7 8 9 10 6 H 0.000000 7 H 1.763974 0.000000 8 H 1.778757 1.770365 0.000000 9 H 2.455083 3.069206 2.486968 0.000000 10 H 2.496676 2.532853 3.069415 1.764733 0.000000 11 C 4.076687 2.898829 3.509827 3.328889 2.607737 12 C 5.438778 4.135143 4.532567 4.556699 4.093656 13 H 6.016987 4.524787 5.218707 5.438351 4.716873 14 H 6.125983 5.004750 5.263321 4.842325 4.479147 15 H 5.496615 4.204731 4.277633 4.700353 4.576311 16 H 3.649594 2.143793 3.136647 3.619183 2.765806 17 H 4.425143 3.396710 4.261932 3.617031 2.461042 18 H 5.392821 4.864818 4.470573 3.471976 3.882276 19 H 4.477884 4.541980 3.787873 2.187445 3.254682 20 H 6.121053 6.041064 5.857221 3.841138 4.022828 21 H 5.646749 5.169318 5.474134 3.847968 3.299480 22 H 4.738898 4.829536 4.901286 2.708656 2.481759 11 12 13 14 15 11 C 0.000000 12 C 1.523069 0.000000 13 H 2.157222 1.094144 0.000000 14 H 2.186204 1.092636 1.762958 0.000000 15 H 2.155581 1.092955 1.776250 1.773740 0.000000 16 H 1.093828 2.136052 2.413788 3.063043 2.518147 17 H 1.105943 2.165068 2.522104 2.504978 3.070510 18 H 2.707341 2.628320 3.687863 2.210421 2.721597 19 H 3.362507 3.938058 5.003512 3.794477 3.976594 20 H 4.056633 4.437367 5.300682 3.808344 4.950959 21 H 2.830294 3.281492 3.935090 2.769878 4.091063 22 H 3.442214 4.395651 5.181915 4.149861 5.010161 16 17 18 19 20 16 H 0.000000 17 H 1.758477 0.000000 18 H 3.673599 3.176819 0.000000 19 H 4.129737 3.767180 1.749769 0.000000 20 H 5.079236 3.831202 2.487741 2.472005 0.000000 21 H 3.843120 2.297281 2.522703 3.079768 1.766002 22 H 4.255320 3.039174 3.078300 2.530851 1.768367 21 22 21 H 0.000000 22 H 1.769683 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536725 1.681712 -0.448142 2 6 0 0.887457 0.928649 0.716691 3 7 0 -0.172499 -0.025189 0.375452 4 6 0 -1.357124 0.640601 -0.172687 5 6 0 -2.631120 -0.163182 0.062801 6 1 0 -3.503585 0.400286 -0.283237 7 1 0 -2.622506 -1.116276 -0.471232 8 1 0 -2.744927 -0.369757 1.129366 9 1 0 -1.456725 1.605041 0.338344 10 1 0 -1.248818 0.864171 -1.249790 11 6 0 0.276217 -1.112123 -0.495585 12 6 0 1.382537 -1.952759 0.128214 13 1 0 1.558192 -2.847004 -0.477280 14 1 0 2.329005 -1.410864 0.194563 15 1 0 1.090191 -2.264485 1.134151 16 1 0 -0.587466 -1.759050 -0.674458 17 1 0 0.597033 -0.745961 -1.488617 18 1 0 1.657440 0.393297 1.280825 19 1 0 0.446986 1.649695 1.414823 20 1 0 2.281706 2.388110 -0.068200 21 1 0 2.045843 1.001722 -1.136404 22 1 0 0.796958 2.250012 -1.018765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8639325 2.0348190 1.3675225 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1625082299 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.44D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 0.000227 0.000899 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -290.369484552 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3828916732D-01 E2= -0.1148373370D+00 alpha-beta T2 = 0.2380560579D+00 E2= -0.7285116220D+00 beta-beta T2 = 0.3828916732D-01 E2= -0.1148373370D+00 ANorm= 0.1146575071D+01 E2 = -0.9581862959D+00 EUMP2 = -0.29132767084808D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=8.08D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=1.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.68D-05 Max=2.95D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-05 Max=1.67D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.79D-06 Max=3.34D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=2.73D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.75D-08 Max=5.32D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.91D-08 Max=1.82D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=4.21D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.12D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.11D-11 Max=6.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 0.000029351 0.000015670 0.000056056 2 6 -0.000023205 0.000031531 0.000002193 3 7 0.000062536 -0.000095356 0.000066966 4 6 0.000001428 0.000032020 -0.000055852 5 6 0.000025221 0.000008030 0.000027813 6 1 -0.000005384 0.000002162 0.000012502 7 1 -0.000014030 0.000013805 -0.000002723 8 1 -0.000018986 -0.000003947 -0.000008806 9 1 0.000018841 0.000030268 0.000020167 10 1 -0.000004627 -0.000016802 0.000014189 11 6 0.000041966 0.000037892 -0.000081384 12 6 0.000022624 0.000005402 0.000016347 13 1 -0.000005932 -0.000004295 0.000014402 14 1 -0.000002182 -0.000000810 -0.000012357 15 1 -0.000010429 -0.000000758 0.000000479 16 1 -0.000009376 -0.000006572 -0.000013827 17 1 -0.000014934 -0.000028314 0.000013837 18 1 -0.000026086 0.000000923 -0.000028169 19 1 -0.000031104 -0.000010919 -0.000031105 20 1 -0.000001916 -0.000005674 0.000008394 21 1 -0.000011517 -0.000001411 -0.000010966 22 1 -0.000022261 -0.000002845 -0.000008153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095356 RMS 0.000027323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125693 RMS 0.000027890 Search for a local minimum. Step number 18 out of a maximum of 115 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= -1.43D-06 DEPred=-1.44D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 3.3741D+00 4.5235D-02 Trust test= 9.96D-01 RLast= 1.51D-02 DXMaxT set to 2.01D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00117 0.00246 0.00252 0.00391 0.00622 Eigenvalues --- 0.00801 0.02115 0.03954 0.04466 0.04502 Eigenvalues --- 0.05140 0.05253 0.05365 0.05379 0.05416 Eigenvalues --- 0.05513 0.05558 0.05641 0.05677 0.09353 Eigenvalues --- 0.09729 0.10438 0.12414 0.12899 0.13688 Eigenvalues --- 0.14156 0.15415 0.15931 0.16008 0.16031 Eigenvalues --- 0.16063 0.16127 0.16300 0.16696 0.19371 Eigenvalues --- 0.20872 0.24015 0.24906 0.26698 0.28480 Eigenvalues --- 0.29055 0.29389 0.33299 0.33948 0.34415 Eigenvalues --- 0.34720 0.34737 0.34786 0.34807 0.34812 Eigenvalues --- 0.34838 0.34849 0.34878 0.34927 0.35062 Eigenvalues --- 0.35284 0.35679 0.36228 0.38152 0.43411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.82327028D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12446 -0.00669 -0.25796 0.11628 0.02390 Iteration 1 RMS(Cart)= 0.00127060 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89411 -0.00004 -0.00009 -0.00005 -0.00014 2.89398 R2 2.06867 0.00000 0.00002 -0.00001 0.00001 2.06867 R3 2.06603 0.00000 -0.00002 -0.00002 -0.00004 2.06598 R4 2.06649 -0.00001 -0.00004 0.00003 -0.00001 2.06648 R5 2.77073 0.00007 0.00004 0.00031 0.00035 2.77107 R6 2.06813 0.00000 -0.00001 0.00003 0.00002 2.06815 R7 2.07122 0.00001 0.00007 -0.00003 0.00004 2.07126 R8 2.76899 -0.00002 -0.00007 0.00018 0.00011 2.76910 R9 2.76538 -0.00001 -0.00005 0.00022 0.00017 2.76555 R10 2.88119 0.00000 -0.00007 0.00016 0.00009 2.88128 R11 2.07114 -0.00004 -0.00004 -0.00007 -0.00011 2.07103 R12 2.08886 -0.00002 -0.00004 -0.00006 -0.00011 2.08876 R13 2.06874 -0.00001 -0.00002 -0.00001 -0.00004 2.06870 R14 2.06461 0.00001 0.00002 -0.00002 0.00000 2.06461 R15 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R16 2.87818 0.00001 0.00007 -0.00003 0.00004 2.87823 R17 2.06704 -0.00002 0.00000 -0.00008 -0.00009 2.06695 R18 2.08993 -0.00003 -0.00006 -0.00008 -0.00015 2.08978 R19 2.06763 0.00000 0.00004 -0.00003 0.00001 2.06764 R20 2.06478 0.00001 0.00003 -0.00001 0.00002 2.06481 R21 2.06538 0.00000 -0.00005 0.00005 0.00000 2.06538 A1 1.91966 -0.00003 0.00008 -0.00041 -0.00034 1.91932 A2 1.95024 0.00002 0.00007 0.00022 0.00029 1.95053 A3 1.94510 0.00002 0.00000 0.00025 0.00025 1.94536 A4 1.87857 0.00000 -0.00007 -0.00009 -0.00016 1.87840 A5 1.88193 -0.00001 -0.00009 -0.00006 -0.00016 1.88177 A6 1.88573 -0.00001 0.00001 0.00008 0.00009 1.88582 A7 2.03683 0.00001 0.00009 0.00017 0.00026 2.03709 A8 1.91168 -0.00004 -0.00021 -0.00007 -0.00028 1.91141 A9 1.90853 -0.00002 0.00001 -0.00029 -0.00027 1.90826 A10 1.88637 0.00002 -0.00006 0.00018 0.00012 1.88649 A11 1.86052 0.00003 0.00021 -0.00001 0.00020 1.86073 A12 1.85065 0.00000 -0.00005 -0.00001 -0.00005 1.85060 A13 1.95619 0.00013 -0.00001 0.00032 0.00031 1.95650 A14 1.98238 -0.00005 -0.00023 -0.00046 -0.00069 1.98169 A15 1.94199 -0.00009 -0.00014 -0.00036 -0.00050 1.94149 A16 1.95867 -0.00011 -0.00026 -0.00025 -0.00051 1.95817 A17 1.87431 0.00004 0.00008 -0.00001 0.00007 1.87438 A18 1.95757 0.00004 0.00011 0.00003 0.00014 1.95771 A19 1.89226 0.00003 0.00003 -0.00001 0.00002 1.89228 A20 1.91665 0.00003 0.00003 0.00018 0.00021 1.91686 A21 1.86008 -0.00001 0.00002 0.00008 0.00009 1.86018 A22 1.92386 0.00002 0.00005 0.00014 0.00019 1.92404 A23 1.95823 -0.00002 -0.00006 0.00000 -0.00006 1.95818 A24 1.91513 -0.00003 -0.00011 -0.00019 -0.00031 1.91482 A25 1.87632 0.00001 0.00007 0.00001 0.00008 1.87640 A26 1.89963 0.00001 0.00001 0.00000 0.00001 1.89964 A27 1.88927 0.00002 0.00005 0.00004 0.00009 1.88936 A28 1.97023 -0.00001 -0.00007 -0.00011 -0.00018 1.97005 A29 1.86974 0.00000 0.00022 -0.00032 -0.00011 1.86964 A30 1.95788 0.00000 -0.00019 0.00026 0.00007 1.95795 A31 1.89029 0.00001 0.00014 -0.00012 0.00002 1.89031 A32 1.91748 0.00001 -0.00010 0.00020 0.00010 1.91758 A33 1.85254 0.00000 0.00003 0.00008 0.00011 1.85265 A34 1.91884 0.00002 0.00023 0.00000 0.00022 1.91906 A35 1.96096 -0.00002 0.00000 -0.00019 -0.00019 1.96077 A36 1.91780 0.00001 -0.00007 0.00014 0.00008 1.91788 A37 1.87536 0.00000 -0.00001 0.00001 0.00000 1.87536 A38 1.89565 -0.00001 -0.00006 0.00004 -0.00002 1.89563 A39 1.89364 0.00000 -0.00010 0.00001 -0.00009 1.89355 D1 3.10403 0.00001 -0.00015 -0.00019 -0.00034 3.10370 D2 -1.02952 0.00001 -0.00033 0.00013 -0.00021 -1.02973 D3 0.99155 -0.00002 -0.00050 -0.00008 -0.00058 0.99097 D4 -1.09387 0.00000 -0.00014 -0.00044 -0.00058 -1.09445 D5 1.05576 0.00000 -0.00033 -0.00012 -0.00045 1.05531 D6 3.07683 -0.00003 -0.00050 -0.00032 -0.00082 3.07600 D7 1.01784 0.00002 -0.00008 0.00000 -0.00008 1.01776 D8 -3.11571 0.00002 -0.00027 0.00032 0.00005 -3.11566 D9 -1.09464 -0.00001 -0.00043 0.00011 -0.00032 -1.09497 D10 -1.15533 0.00000 -0.00116 0.00044 -0.00072 -1.15606 D11 1.06421 -0.00005 -0.00155 -0.00017 -0.00172 1.06249 D12 2.96522 0.00004 -0.00090 0.00025 -0.00065 2.96457 D13 -1.09842 -0.00002 -0.00129 -0.00036 -0.00165 -1.10007 D14 0.98232 0.00001 -0.00092 0.00018 -0.00074 0.98158 D15 -3.08132 -0.00005 -0.00131 -0.00043 -0.00174 -3.08306 D16 -2.68227 -0.00003 -0.00046 -0.00069 -0.00115 -2.68342 D17 -0.60440 -0.00004 -0.00052 -0.00086 -0.00138 -0.60578 D18 1.43354 -0.00001 -0.00039 -0.00076 -0.00115 1.43239 D19 1.35987 0.00001 -0.00003 -0.00003 -0.00006 1.35981 D20 -2.84544 0.00000 -0.00009 -0.00020 -0.00029 -2.84574 D21 -0.80751 0.00003 0.00004 -0.00010 -0.00006 -0.80757 D22 1.05431 -0.00002 0.00138 0.00028 0.00166 1.05598 D23 3.13358 -0.00002 0.00165 -0.00014 0.00151 3.13509 D24 -1.12343 -0.00002 0.00172 -0.00010 0.00162 -1.12181 D25 -3.00194 0.00003 0.00106 0.00004 0.00110 -3.00084 D26 -0.92267 0.00004 0.00133 -0.00039 0.00095 -0.92173 D27 1.10351 0.00004 0.00140 -0.00034 0.00105 1.10456 D28 3.05899 0.00000 -0.00091 0.00037 -0.00054 3.05845 D29 -1.13372 0.00001 -0.00083 0.00049 -0.00035 -1.13407 D30 0.96715 0.00000 -0.00088 0.00041 -0.00047 0.96668 D31 0.99169 0.00000 -0.00088 0.00055 -0.00033 0.99136 D32 3.08216 0.00001 -0.00080 0.00066 -0.00014 3.08202 D33 -1.10015 0.00000 -0.00085 0.00058 -0.00026 -1.10041 D34 -1.03425 -0.00001 -0.00093 0.00036 -0.00057 -1.03482 D35 1.05622 0.00000 -0.00085 0.00048 -0.00037 1.05585 D36 -3.12609 -0.00001 -0.00090 0.00040 -0.00050 -3.12659 D37 2.96808 0.00000 -0.00013 -0.00143 -0.00156 2.96653 D38 -1.22746 0.00000 0.00002 -0.00155 -0.00153 -1.22899 D39 0.88260 -0.00001 -0.00015 -0.00156 -0.00172 0.88089 D40 0.90076 0.00000 -0.00045 -0.00088 -0.00133 0.89943 D41 2.98840 0.00000 -0.00030 -0.00100 -0.00130 2.98710 D42 -1.18472 0.00000 -0.00048 -0.00101 -0.00149 -1.18620 D43 -1.11552 -0.00001 -0.00051 -0.00102 -0.00153 -1.11705 D44 0.97212 -0.00001 -0.00036 -0.00114 -0.00150 0.97062 D45 3.08219 -0.00001 -0.00054 -0.00115 -0.00169 3.08050 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004019 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-3.181270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221750 0.432417 -0.066002 2 6 0 0.152829 -0.217662 1.269047 3 7 0 1.428726 0.190056 1.865829 4 6 0 2.575683 -0.236818 1.059909 5 6 0 3.836267 -0.412076 1.899522 6 1 0 4.648795 -0.811241 1.284008 7 1 0 4.181510 0.531910 2.327713 8 1 0 3.639689 -1.107635 2.718510 9 1 0 2.320086 -1.204248 0.612877 10 1 0 2.776800 0.454784 0.221472 11 6 0 1.499779 1.618932 2.174055 12 6 0 0.435982 2.063560 3.169269 13 1 0 0.639073 3.086271 3.500900 14 1 0 -0.567574 2.052379 2.737261 15 1 0 0.445086 1.405593 4.041934 16 1 0 2.482862 1.804492 2.616184 17 1 0 1.448521 2.245380 1.264179 18 1 0 -0.639348 -0.032148 2.001024 19 1 0 0.199437 -1.305407 1.142589 20 1 0 -1.170002 0.022658 -0.428318 21 1 0 -0.344045 1.514544 0.030381 22 1 0 0.537798 0.243976 -0.829803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531426 0.000000 3 N 2.552407 1.466389 0.000000 4 C 3.088881 2.431939 1.465346 0.000000 5 C 4.587370 3.742060 2.481925 1.524709 0.000000 6 H 5.204942 4.535004 3.421981 2.162862 1.094711 7 H 5.012830 4.232363 2.812120 2.185623 1.092542 8 H 5.003597 3.879586 2.701744 2.154388 1.092331 9 H 3.098464 2.470002 2.075691 1.095941 2.140513 10 H 3.012382 2.904276 2.142731 1.105323 2.165588 11 C 3.064203 2.450794 1.463469 2.417168 3.107979 12 C 3.682420 2.982447 2.488878 3.784106 4.393514 13 H 4.528437 4.016661 3.418343 4.555416 5.002488 14 H 3.256095 2.797806 2.865808 4.234856 5.115580 15 H 4.273977 3.226341 2.679648 4.016147 4.403857 16 H 4.048658 3.366442 2.068970 2.568571 2.694157 17 H 2.801075 2.783059 2.141666 2.733776 3.628645 18 H 2.159353 1.094418 2.084366 3.356190 4.492858 19 H 2.158269 1.096063 2.066551 2.606772 3.820670 20 H 1.094695 2.165337 3.470522 4.038850 5.538101 21 H 1.093272 2.186713 2.875040 3.556966 4.967953 22 H 1.093534 2.183227 2.839558 2.820487 4.331225 6 7 8 9 10 6 H 0.000000 7 H 1.764009 0.000000 8 H 1.778746 1.770424 0.000000 9 H 2.455149 3.069170 2.486841 0.000000 10 H 2.497232 2.532866 3.069354 1.764702 0.000000 11 C 4.076055 2.897741 3.508534 3.328742 2.607413 12 C 5.437506 4.133176 4.530276 4.556704 4.093543 13 H 6.015237 4.522166 5.215810 5.438293 4.716911 14 H 6.125583 5.003334 5.261854 4.843264 4.479547 15 H 5.494695 4.202706 4.274723 4.699502 4.575681 16 H 3.648015 2.141982 3.135156 3.618321 2.764554 17 H 4.425503 3.396514 4.261338 3.617147 2.461259 18 H 5.393102 4.864725 4.470080 3.472609 3.882521 19 H 4.478949 4.542813 3.789192 2.188145 3.254155 20 H 6.122569 6.041003 5.857749 3.843189 4.023209 21 H 5.648832 5.169521 5.474669 3.850808 3.301406 22 H 4.741515 4.830056 4.902969 2.712052 2.482488 11 12 13 14 15 11 C 0.000000 12 C 1.523092 0.000000 13 H 2.157410 1.094149 0.000000 14 H 2.186099 1.092649 1.762973 0.000000 15 H 2.155659 1.092953 1.776239 1.773692 0.000000 16 H 1.093783 2.136056 2.413553 3.062885 2.518812 17 H 1.105865 2.165101 2.522940 2.504368 3.070512 18 H 2.707742 2.629281 3.688973 2.211888 2.721839 19 H 3.362524 3.938695 5.004172 3.795525 3.976941 20 H 4.055634 4.437015 5.300682 3.808356 4.950169 21 H 2.829474 3.280622 3.934634 2.768832 4.089884 22 H 3.440795 4.394750 5.181108 4.149230 5.009168 16 17 18 19 20 16 H 0.000000 17 H 1.758454 0.000000 18 H 3.674215 3.176361 0.000000 19 H 4.130009 3.766043 1.749760 0.000000 20 H 5.078123 3.829061 2.487227 2.471208 0.000000 21 H 3.842115 2.295577 2.522477 3.079692 1.765881 22 H 4.253622 3.036411 3.078230 2.530890 1.768263 21 22 21 H 0.000000 22 H 1.769719 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539921 1.678990 -0.448299 2 6 0 0.888704 0.927991 0.716683 3 7 0 -0.172842 -0.024518 0.375888 4 6 0 -1.356749 0.642433 -0.172545 5 6 0 -2.631111 -0.161004 0.062461 6 1 0 -3.503470 0.402936 -0.283015 7 1 0 -2.622815 -1.113773 -0.472152 8 1 0 -2.744664 -0.368105 1.128951 9 1 0 -1.456003 1.606622 0.338900 10 1 0 -1.247948 0.866363 -1.249465 11 6 0 0.274828 -1.111461 -0.495827 12 6 0 1.379154 -1.954435 0.128408 13 1 0 1.553041 -2.849339 -0.476631 14 1 0 2.326757 -1.414491 0.194673 15 1 0 1.086090 -2.265090 1.134467 16 1 0 -0.589792 -1.756728 -0.675892 17 1 0 0.597122 -0.745011 -1.488188 18 1 0 1.657674 0.391986 1.281602 19 1 0 0.449338 1.650584 1.413943 20 1 0 2.285555 2.384565 -0.068099 21 1 0 2.048869 0.997907 -1.135569 22 1 0 0.801655 2.248113 -1.020032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8646745 2.0346234 1.3676689 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1658637777 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.44D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000060 0.000650 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -290.369476188 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 27 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. JobTyp=1 Pass 2: I= 28 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829014689D-01 E2= -0.1148381869D+00 alpha-beta T2 = 0.2380614167D+00 E2= -0.7285186031D+00 beta-beta T2 = 0.3829014689D-01 E2= -0.1148381869D+00 ANorm= 0.1146578262D+01 E2 = -0.9581949768D+00 EUMP2 = -0.29132767116460D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.43D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=8.06D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=1.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.68D-05 Max=2.96D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.80D-06 Max=3.34D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=2.73D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.76D-08 Max=5.33D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-08 Max=1.84D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.55D-09 Max=4.22D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.12D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.13D-11 Max=6.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 -0.000000121 0.000008471 0.000001317 2 6 0.000042430 -0.000017043 0.000017062 3 7 -0.000040318 0.000011559 -0.000034753 4 6 -0.000012045 0.000000176 0.000012400 5 6 -0.000004007 -0.000006921 0.000002670 6 1 0.000001113 0.000004231 -0.000001202 7 1 -0.000002114 -0.000000979 -0.000002249 8 1 -0.000002894 0.000001742 -0.000002557 9 1 0.000000795 -0.000004119 0.000000404 10 1 0.000000586 0.000003068 -0.000003836 11 6 0.000036407 -0.000007568 0.000040594 12 6 -0.000014645 0.000009573 -0.000009354 13 1 -0.000003499 -0.000004665 0.000000599 14 1 -0.000008014 -0.000002436 -0.000002839 15 1 0.000010801 -0.000001967 -0.000002823 16 1 0.000001472 0.000011470 -0.000004237 17 1 -0.000004703 -0.000015495 -0.000006028 18 1 0.000003489 0.000010407 0.000000448 19 1 -0.000000721 -0.000001969 -0.000004934 20 1 -0.000005452 -0.000004225 0.000002430 21 1 0.000001145 0.000006098 -0.000002909 22 1 0.000000291 0.000000594 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042430 RMS 0.000012462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041753 RMS 0.000007123 Search for a local minimum. Step number 19 out of a maximum of 115 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= -3.17D-07 DEPred=-3.18D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 7.23D-03 DXMaxT set to 2.01D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 0 1 1 0 0 0 Eigenvalues --- 0.00119 0.00246 0.00263 0.00407 0.00637 Eigenvalues --- 0.00738 0.02137 0.03971 0.04456 0.04568 Eigenvalues --- 0.05149 0.05283 0.05352 0.05378 0.05435 Eigenvalues --- 0.05509 0.05564 0.05658 0.05718 0.09370 Eigenvalues --- 0.09772 0.10234 0.12497 0.12893 0.13524 Eigenvalues --- 0.14281 0.15238 0.15858 0.16001 0.16020 Eigenvalues --- 0.16063 0.16134 0.16287 0.16854 0.19342 Eigenvalues --- 0.20755 0.23026 0.25205 0.26724 0.28701 Eigenvalues --- 0.29098 0.29404 0.33717 0.33883 0.34419 Eigenvalues --- 0.34718 0.34743 0.34787 0.34806 0.34813 Eigenvalues --- 0.34843 0.34859 0.34883 0.34954 0.35052 Eigenvalues --- 0.35315 0.35544 0.36993 0.37874 0.43598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.38596874D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80511 0.25247 -0.01888 -0.09414 0.05545 Iteration 1 RMS(Cart)= 0.00034454 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89398 0.00001 -0.00001 0.00003 0.00002 2.89400 R2 2.06867 0.00001 0.00000 0.00002 0.00002 2.06869 R3 2.06598 0.00001 0.00000 0.00001 0.00001 2.06600 R4 2.06648 0.00000 -0.00001 0.00001 0.00000 2.06648 R5 2.77107 -0.00004 -0.00005 -0.00011 -0.00015 2.77092 R6 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R7 2.07126 0.00000 0.00002 -0.00001 0.00001 2.07127 R8 2.76910 -0.00002 -0.00004 -0.00002 -0.00006 2.76904 R9 2.76555 -0.00001 -0.00004 0.00001 -0.00003 2.76552 R10 2.88128 -0.00001 -0.00004 0.00004 -0.00001 2.88127 R11 2.07103 0.00000 0.00001 0.00000 0.00001 2.07104 R12 2.08876 0.00000 0.00000 0.00002 0.00002 2.08878 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06461 0.00000 0.00001 -0.00001 0.00000 2.06460 R15 2.06421 0.00000 0.00000 0.00000 -0.00001 2.06420 R16 2.87823 0.00000 0.00003 -0.00002 0.00000 2.87823 R17 2.06695 0.00000 0.00001 -0.00001 0.00001 2.06696 R18 2.08978 0.00000 0.00000 0.00001 0.00000 2.08978 R19 2.06764 0.00000 0.00001 -0.00002 -0.00001 2.06763 R20 2.06481 0.00001 0.00001 0.00000 0.00001 2.06482 R21 2.06538 0.00000 -0.00002 0.00002 0.00000 2.06538 A1 1.91932 -0.00001 0.00008 -0.00011 -0.00003 1.91929 A2 1.95053 0.00001 -0.00002 0.00005 0.00003 1.95056 A3 1.94536 0.00000 -0.00005 0.00007 0.00003 1.94538 A4 1.87840 0.00000 0.00000 0.00000 0.00000 1.87840 A5 1.88177 0.00000 0.00000 0.00000 -0.00001 1.88176 A6 1.88582 0.00000 -0.00001 -0.00001 -0.00002 1.88580 A7 2.03709 0.00000 -0.00003 0.00003 0.00000 2.03709 A8 1.91141 0.00000 -0.00004 -0.00002 -0.00006 1.91134 A9 1.90826 0.00000 0.00005 -0.00005 0.00000 1.90825 A10 1.88649 -0.00001 -0.00004 0.00001 -0.00003 1.88646 A11 1.86073 0.00000 0.00006 0.00002 0.00008 1.86080 A12 1.85060 0.00000 0.00000 0.00003 0.00003 1.85063 A13 1.95650 0.00000 -0.00005 0.00007 0.00002 1.95652 A14 1.98169 0.00000 0.00007 0.00001 0.00008 1.98177 A15 1.94149 0.00001 0.00007 -0.00003 0.00004 1.94152 A16 1.95817 -0.00001 -0.00001 -0.00001 -0.00003 1.95814 A17 1.87438 0.00000 0.00003 0.00001 0.00004 1.87442 A18 1.95771 0.00000 0.00002 -0.00001 0.00000 1.95771 A19 1.89228 0.00000 0.00002 -0.00001 0.00001 1.89228 A20 1.91686 0.00000 -0.00003 0.00003 -0.00001 1.91685 A21 1.86018 0.00000 -0.00002 0.00000 -0.00001 1.86016 A22 1.92404 0.00000 -0.00002 0.00006 0.00005 1.92409 A23 1.95818 0.00000 -0.00002 -0.00003 -0.00005 1.95813 A24 1.91482 0.00000 0.00001 -0.00004 -0.00003 1.91479 A25 1.87640 0.00000 0.00001 -0.00003 -0.00002 1.87638 A26 1.89964 0.00000 0.00001 0.00003 0.00003 1.89967 A27 1.88936 0.00000 0.00000 0.00001 0.00002 1.88938 A28 1.97005 -0.00002 -0.00002 -0.00002 -0.00004 1.97001 A29 1.86964 0.00002 0.00013 0.00008 0.00021 1.86984 A30 1.95795 -0.00001 -0.00010 -0.00010 -0.00019 1.95775 A31 1.89031 0.00001 0.00007 0.00001 0.00008 1.89039 A32 1.91758 0.00001 -0.00006 0.00003 -0.00003 1.91755 A33 1.85265 0.00000 -0.00001 0.00001 0.00000 1.85265 A34 1.91906 0.00001 0.00006 0.00001 0.00007 1.91913 A35 1.96077 0.00000 0.00003 -0.00003 0.00000 1.96077 A36 1.91788 -0.00002 -0.00006 -0.00003 -0.00009 1.91780 A37 1.87536 0.00000 0.00001 0.00001 0.00002 1.87538 A38 1.89563 0.00000 -0.00002 -0.00001 -0.00003 1.89561 A39 1.89355 0.00001 -0.00002 0.00004 0.00002 1.89357 D1 3.10370 0.00001 -0.00004 0.00027 0.00023 3.10393 D2 -1.02973 0.00000 -0.00015 0.00028 0.00013 -1.02959 D3 0.99097 0.00000 -0.00014 0.00027 0.00014 0.99110 D4 -1.09445 0.00001 0.00001 0.00023 0.00023 -1.09422 D5 1.05531 0.00000 -0.00011 0.00024 0.00013 1.05544 D6 3.07600 0.00000 -0.00010 0.00023 0.00013 3.07614 D7 1.01776 0.00001 -0.00005 0.00030 0.00024 1.01801 D8 -3.11566 0.00000 -0.00017 0.00031 0.00015 -3.11552 D9 -1.09497 0.00000 -0.00016 0.00030 0.00015 -1.09482 D10 -1.15606 -0.00001 -0.00014 -0.00032 -0.00046 -1.15651 D11 1.06249 0.00000 -0.00004 -0.00029 -0.00032 1.06217 D12 2.96457 0.00000 -0.00003 -0.00031 -0.00035 2.96423 D13 -1.10007 0.00000 0.00007 -0.00028 -0.00021 -1.10028 D14 0.98158 0.00000 -0.00004 -0.00036 -0.00040 0.98118 D15 -3.08306 0.00000 0.00006 -0.00033 -0.00027 -3.08333 D16 -2.68342 0.00000 0.00004 0.00008 0.00012 -2.68330 D17 -0.60578 0.00000 0.00007 0.00006 0.00013 -0.60565 D18 1.43239 0.00000 0.00008 0.00006 0.00014 1.43253 D19 1.35981 0.00000 -0.00007 0.00003 -0.00004 1.35977 D20 -2.84574 0.00000 -0.00004 0.00001 -0.00003 -2.84576 D21 -0.80757 0.00000 -0.00003 0.00001 -0.00001 -0.80758 D22 1.05598 -0.00001 -0.00002 -0.00040 -0.00042 1.05556 D23 3.13509 0.00000 0.00014 -0.00035 -0.00021 3.13488 D24 -1.12181 0.00000 0.00015 -0.00034 -0.00019 -1.12199 D25 -3.00084 -0.00001 0.00003 -0.00031 -0.00029 -3.00113 D26 -0.92173 0.00000 0.00018 -0.00026 -0.00008 -0.92181 D27 1.10456 0.00000 0.00019 -0.00025 -0.00006 1.10450 D28 3.05845 0.00000 -0.00018 0.00043 0.00025 3.05870 D29 -1.13407 0.00000 -0.00019 0.00042 0.00023 -1.13384 D30 0.96668 0.00000 -0.00019 0.00039 0.00020 0.96688 D31 0.99136 0.00000 -0.00023 0.00044 0.00022 0.99158 D32 3.08202 0.00000 -0.00023 0.00043 0.00020 3.08222 D33 -1.10041 0.00000 -0.00023 0.00040 0.00017 -1.10024 D34 -1.03482 0.00000 -0.00020 0.00043 0.00023 -1.03459 D35 1.05585 0.00000 -0.00021 0.00041 0.00021 1.05605 D36 -3.12659 0.00000 -0.00020 0.00038 0.00018 -3.12641 D37 2.96653 0.00001 0.00030 0.00023 0.00053 2.96706 D38 -1.22899 0.00002 0.00037 0.00023 0.00060 -1.22839 D39 0.88089 0.00001 0.00032 0.00025 0.00057 0.88146 D40 0.89943 0.00000 0.00011 0.00014 0.00025 0.89968 D41 2.98710 0.00000 0.00017 0.00015 0.00032 2.98742 D42 -1.18620 0.00000 0.00013 0.00016 0.00029 -1.18591 D43 -1.11705 -0.00001 0.00011 0.00011 0.00022 -1.11683 D44 0.97062 -0.00001 0.00018 0.00011 0.00029 0.97091 D45 3.08050 -0.00001 0.00014 0.00012 0.00026 3.08076 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001127 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-2.855453D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4664 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4653 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4635 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5247 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1053 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0947 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0925 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0923 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5231 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0938 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1059 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0926 -DE/DX = 0.0 ! ! R21 R(12,15) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,20) 109.9691 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.757 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4607 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.6246 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.8175 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.0496 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7168 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.5155 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.3351 -DE/DX = 0.0 ! ! A10 A(3,2,18) 108.088 -DE/DX = 0.0 ! ! A11 A(3,2,19) 106.6119 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.0316 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0994 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.5424 -DE/DX = 0.0 ! ! A15 A(4,3,11) 111.239 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.1946 -DE/DX = 0.0 ! ! A17 A(3,4,9) 107.3941 -DE/DX = 0.0 ! ! A18 A(3,4,10) 112.1686 -DE/DX = 0.0 ! ! A19 A(5,4,9) 108.4195 -DE/DX = 0.0 ! ! A20 A(5,4,10) 109.828 -DE/DX = 0.0 ! ! A21 A(9,4,10) 106.5802 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.2395 -DE/DX = 0.0 ! ! A23 A(4,5,7) 112.1952 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.7111 -DE/DX = 0.0 ! ! A25 A(6,5,7) 107.5098 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.8415 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.2524 -DE/DX = 0.0 ! ! A28 A(3,11,12) 112.8756 -DE/DX = 0.0 ! ! A29 A(3,11,16) 107.1222 -DE/DX = 0.0 ! ! A30 A(3,11,17) 112.182 -DE/DX = 0.0 ! ! A31 A(12,11,16) 108.307 -DE/DX = 0.0 ! ! A32 A(12,11,17) 109.869 -DE/DX = 0.0 ! ! A33 A(16,11,17) 106.1491 -DE/DX = 0.0 ! ! A34 A(11,12,13) 109.9542 -DE/DX = 0.0 ! ! A35 A(11,12,14) 112.3437 -DE/DX = 0.0 ! ! A36 A(11,12,15) 109.8866 -DE/DX = 0.0 ! ! A37 A(13,12,14) 107.4505 -DE/DX = 0.0 ! ! A38 A(13,12,15) 108.6116 -DE/DX = 0.0 ! ! A39 A(14,12,15) 108.4923 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 177.8286 -DE/DX = 0.0 ! ! D2 D(20,1,2,18) -58.9991 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 56.7782 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -62.7075 -DE/DX = 0.0 ! ! D5 D(21,1,2,18) 60.4648 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) 176.2421 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 58.3134 -DE/DX = 0.0 ! ! D8 D(22,1,2,18) -178.5144 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -62.737 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -66.2371 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 60.8762 -DE/DX = 0.0 ! ! D12 D(18,2,3,4) 169.8574 -DE/DX = 0.0 ! ! D13 D(18,2,3,11) -63.0293 -DE/DX = 0.0 ! ! D14 D(19,2,3,4) 56.2403 -DE/DX = 0.0 ! ! D15 D(19,2,3,11) -176.6464 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -153.7485 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -34.7087 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 82.0699 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 77.9114 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) -163.0487 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -46.2701 -DE/DX = 0.0 ! ! D22 D(2,3,11,12) 60.503 -DE/DX = 0.0 ! ! D23 D(2,3,11,16) 179.6275 -DE/DX = 0.0 ! ! D24 D(2,3,11,17) -64.2747 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) -171.9356 -DE/DX = 0.0 ! ! D26 D(4,3,11,16) -52.8111 -DE/DX = 0.0 ! ! D27 D(4,3,11,17) 63.2867 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 175.2365 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -64.9775 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 55.3867 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 56.8008 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 176.5869 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -63.0489 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -59.2906 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 60.4955 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -179.1403 -DE/DX = 0.0 ! ! D37 D(3,11,12,13) 169.9694 -DE/DX = 0.0 ! ! D38 D(3,11,12,14) -70.4162 -DE/DX = 0.0 ! ! D39 D(3,11,12,15) 50.471 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 51.5338 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) 171.1482 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) -67.9645 -DE/DX = 0.0 ! ! D43 D(17,11,12,13) -64.002 -DE/DX = 0.0 ! ! D44 D(17,11,12,14) 55.6124 -DE/DX = 0.0 ! ! D45 D(17,11,12,15) 176.4997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221750 0.432417 -0.066002 2 6 0 0.152829 -0.217662 1.269047 3 7 0 1.428726 0.190056 1.865829 4 6 0 2.575683 -0.236818 1.059909 5 6 0 3.836267 -0.412076 1.899522 6 1 0 4.648795 -0.811241 1.284008 7 1 0 4.181510 0.531910 2.327713 8 1 0 3.639689 -1.107635 2.718510 9 1 0 2.320086 -1.204248 0.612877 10 1 0 2.776800 0.454784 0.221472 11 6 0 1.499779 1.618932 2.174055 12 6 0 0.435982 2.063560 3.169269 13 1 0 0.639073 3.086271 3.500900 14 1 0 -0.567574 2.052379 2.737261 15 1 0 0.445086 1.405593 4.041934 16 1 0 2.482862 1.804492 2.616184 17 1 0 1.448521 2.245380 1.264179 18 1 0 -0.639348 -0.032148 2.001024 19 1 0 0.199437 -1.305407 1.142589 20 1 0 -1.170002 0.022658 -0.428318 21 1 0 -0.344045 1.514544 0.030381 22 1 0 0.537798 0.243976 -0.829803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531426 0.000000 3 N 2.552407 1.466389 0.000000 4 C 3.088881 2.431939 1.465346 0.000000 5 C 4.587370 3.742060 2.481925 1.524709 0.000000 6 H 5.204942 4.535004 3.421981 2.162862 1.094711 7 H 5.012830 4.232363 2.812120 2.185623 1.092542 8 H 5.003597 3.879586 2.701744 2.154388 1.092331 9 H 3.098464 2.470002 2.075691 1.095941 2.140513 10 H 3.012382 2.904276 2.142731 1.105323 2.165588 11 C 3.064203 2.450794 1.463469 2.417168 3.107979 12 C 3.682420 2.982447 2.488878 3.784106 4.393514 13 H 4.528437 4.016661 3.418343 4.555416 5.002488 14 H 3.256095 2.797806 2.865808 4.234856 5.115580 15 H 4.273977 3.226341 2.679648 4.016147 4.403857 16 H 4.048658 3.366442 2.068970 2.568571 2.694157 17 H 2.801075 2.783059 2.141666 2.733776 3.628645 18 H 2.159353 1.094418 2.084366 3.356190 4.492858 19 H 2.158269 1.096063 2.066551 2.606772 3.820670 20 H 1.094695 2.165337 3.470522 4.038850 5.538101 21 H 1.093272 2.186713 2.875040 3.556966 4.967953 22 H 1.093534 2.183227 2.839558 2.820487 4.331225 6 7 8 9 10 6 H 0.000000 7 H 1.764009 0.000000 8 H 1.778746 1.770424 0.000000 9 H 2.455149 3.069170 2.486841 0.000000 10 H 2.497232 2.532866 3.069354 1.764702 0.000000 11 C 4.076055 2.897741 3.508534 3.328742 2.607413 12 C 5.437506 4.133176 4.530276 4.556704 4.093543 13 H 6.015237 4.522166 5.215810 5.438293 4.716911 14 H 6.125583 5.003334 5.261854 4.843264 4.479547 15 H 5.494695 4.202706 4.274723 4.699502 4.575681 16 H 3.648015 2.141982 3.135156 3.618321 2.764554 17 H 4.425503 3.396514 4.261338 3.617147 2.461259 18 H 5.393102 4.864725 4.470080 3.472609 3.882521 19 H 4.478949 4.542813 3.789192 2.188145 3.254155 20 H 6.122569 6.041003 5.857749 3.843189 4.023209 21 H 5.648832 5.169521 5.474669 3.850808 3.301406 22 H 4.741515 4.830056 4.902969 2.712052 2.482488 11 12 13 14 15 11 C 0.000000 12 C 1.523092 0.000000 13 H 2.157410 1.094149 0.000000 14 H 2.186099 1.092649 1.762973 0.000000 15 H 2.155659 1.092953 1.776239 1.773692 0.000000 16 H 1.093783 2.136056 2.413553 3.062885 2.518812 17 H 1.105865 2.165101 2.522940 2.504368 3.070512 18 H 2.707742 2.629281 3.688973 2.211888 2.721839 19 H 3.362524 3.938695 5.004172 3.795525 3.976941 20 H 4.055634 4.437015 5.300682 3.808356 4.950169 21 H 2.829474 3.280622 3.934634 2.768832 4.089884 22 H 3.440795 4.394750 5.181108 4.149230 5.009168 16 17 18 19 20 16 H 0.000000 17 H 1.758454 0.000000 18 H 3.674215 3.176361 0.000000 19 H 4.130009 3.766043 1.749760 0.000000 20 H 5.078123 3.829061 2.487227 2.471208 0.000000 21 H 3.842115 2.295577 2.522477 3.079692 1.765881 22 H 4.253622 3.036411 3.078230 2.530890 1.768263 21 22 21 H 0.000000 22 H 1.769719 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539921 1.678990 -0.448299 2 6 0 0.888704 0.927991 0.716683 3 7 0 -0.172842 -0.024518 0.375888 4 6 0 -1.356749 0.642433 -0.172545 5 6 0 -2.631111 -0.161004 0.062461 6 1 0 -3.503470 0.402936 -0.283015 7 1 0 -2.622815 -1.113773 -0.472152 8 1 0 -2.744664 -0.368105 1.128951 9 1 0 -1.456003 1.606622 0.338900 10 1 0 -1.247948 0.866363 -1.249465 11 6 0 0.274828 -1.111461 -0.495827 12 6 0 1.379154 -1.954435 0.128408 13 1 0 1.553041 -2.849339 -0.476631 14 1 0 2.326757 -1.414491 0.194673 15 1 0 1.086090 -2.265090 1.134467 16 1 0 -0.589792 -1.756728 -0.675892 17 1 0 0.597122 -0.745011 -1.488188 18 1 0 1.657674 0.391986 1.281602 19 1 0 0.449338 1.650584 1.413943 20 1 0 2.285555 2.384565 -0.068099 21 1 0 2.048869 0.997907 -1.135569 22 1 0 0.801655 2.248113 -1.020032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8646745 2.0346234 1.3676689 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -15.53993 -11.24291 -11.24226 -11.24197 -11.21094 Alpha occ. eigenvalues -- -11.21028 -11.20771 -1.21959 -1.02269 -1.01722 Alpha occ. eigenvalues -- -0.95448 -0.85897 -0.83765 -0.75413 -0.65715 Alpha occ. eigenvalues -- -0.63890 -0.61639 -0.59808 -0.56588 -0.55008 Alpha occ. eigenvalues -- -0.54093 -0.52000 -0.51381 -0.50451 -0.49305 Alpha occ. eigenvalues -- -0.47736 -0.46380 -0.45585 -0.34219 Alpha virt. eigenvalues -- 0.22198 0.24702 0.26475 0.27300 0.29847 Alpha virt. eigenvalues -- 0.30872 0.31038 0.31504 0.31883 0.33642 Alpha virt. eigenvalues -- 0.33713 0.34945 0.37454 0.37633 0.38095 Alpha virt. eigenvalues -- 0.39894 0.42407 0.43149 0.45241 0.46238 Alpha virt. eigenvalues -- 0.48227 0.70227 0.71488 0.72818 0.75893 Alpha virt. eigenvalues -- 0.75933 0.76225 0.80146 0.81564 0.83365 Alpha virt. eigenvalues -- 0.88544 0.92509 0.93406 0.94956 0.96101 Alpha virt. eigenvalues -- 0.98011 1.05665 1.07209 1.10874 1.13123 Alpha virt. eigenvalues -- 1.13626 1.14539 1.16418 1.16923 1.17485 Alpha virt. eigenvalues -- 1.18130 1.18785 1.19364 1.21472 1.23625 Alpha virt. eigenvalues -- 1.25173 1.25694 1.27140 1.28971 1.31371 Alpha virt. eigenvalues -- 1.31820 1.34422 1.37791 1.47177 1.55563 Alpha virt. eigenvalues -- 1.62577 1.68489 1.70233 1.78335 1.86822 Alpha virt. eigenvalues -- 1.88506 1.92831 1.98828 2.01095 2.08166 Alpha virt. eigenvalues -- 2.15315 2.20813 2.24081 2.27341 2.28536 Alpha virt. eigenvalues -- 2.30525 2.31900 2.34858 2.35852 2.37031 Alpha virt. eigenvalues -- 2.46885 2.50633 2.52058 2.58395 2.63913 Alpha virt. eigenvalues -- 2.64963 2.67211 2.67255 2.68268 2.69987 Alpha virt. eigenvalues -- 2.70850 2.79450 2.84671 2.92241 2.97148 Alpha virt. eigenvalues -- 3.07146 3.15589 3.21383 3.23844 4.47231 Alpha virt. eigenvalues -- 4.63427 4.64083 4.67265 4.85165 4.87008 Alpha virt. eigenvalues -- 4.94039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191098 0.316689 -0.064907 -0.004940 -0.000137 0.000011 2 C 0.316689 4.915049 0.289513 -0.058247 0.004112 -0.000089 3 N -0.064907 0.289513 7.206480 0.264545 -0.065138 0.004041 4 C -0.004940 -0.058247 0.264545 4.934123 0.350485 -0.038018 5 C -0.000137 0.004112 -0.065138 0.350485 5.111459 0.386258 6 H 0.000011 -0.000089 0.004041 -0.038018 0.386258 0.549490 7 H -0.000006 -0.000101 -0.002022 -0.034621 0.392263 -0.028552 8 H 0.000016 -0.000087 0.002645 -0.038075 0.387711 -0.024285 9 H -0.001457 -0.004859 -0.044630 0.411800 -0.038640 -0.003020 10 H 0.002602 -0.001016 -0.050825 0.393091 -0.052762 0.001055 11 C -0.004509 -0.056224 0.268572 -0.058613 -0.004281 -0.000029 12 C -0.001135 -0.004694 -0.060584 0.005348 -0.000032 0.000001 13 H 0.000012 0.000112 0.003546 -0.000108 0.000002 0.000000 14 H -0.000067 -0.000500 -0.002061 -0.000149 -0.000004 0.000000 15 H 0.000221 -0.000667 0.003280 -0.000165 0.000005 0.000000 16 H -0.000250 0.004858 -0.046175 -0.003769 -0.000291 -0.000052 17 H 0.004065 -0.004603 -0.053385 -0.005808 -0.000112 0.000029 18 H -0.053217 0.414915 -0.043549 0.005334 -0.000090 0.000001 19 H -0.051563 0.415054 -0.045165 -0.006795 0.000038 -0.000020 20 H 0.385021 -0.032381 0.003724 0.000001 0.000004 0.000000 21 H 0.390269 -0.033874 -0.001667 -0.000094 -0.000018 0.000000 22 H 0.390660 -0.034781 -0.001999 0.001957 0.000035 0.000001 7 8 9 10 11 12 1 C -0.000006 0.000016 -0.001457 0.002602 -0.004509 -0.001135 2 C -0.000101 -0.000087 -0.004859 -0.001016 -0.056224 -0.004694 3 N -0.002022 0.002645 -0.044630 -0.050825 0.268572 -0.060584 4 C -0.034621 -0.038075 0.411800 0.393091 -0.058613 0.005348 5 C 0.392263 0.387711 -0.038640 -0.052762 -0.004281 -0.000032 6 H -0.028552 -0.024285 -0.003020 0.001055 -0.000029 0.000001 7 H 0.543519 -0.027391 0.003902 -0.003305 -0.000552 0.000012 8 H -0.027391 0.527225 -0.003458 0.004742 0.000306 -0.000066 9 H 0.003902 -0.003458 0.549387 -0.036341 0.005201 -0.000127 10 H -0.003305 0.004742 -0.036341 0.608832 -0.006490 -0.000238 11 C -0.000552 0.000306 0.005201 -0.006490 4.923487 0.348040 12 C 0.000012 -0.000066 -0.000127 -0.000238 0.348040 5.117410 13 H 0.000007 0.000001 0.000002 0.000009 -0.036692 0.390788 14 H -0.000002 0.000001 0.000003 -0.000003 -0.034961 0.393059 15 H 0.000016 0.000018 -0.000002 0.000028 -0.038797 0.387038 16 H -0.000377 -0.000108 0.000065 -0.001607 0.415232 -0.036080 17 H 0.000135 0.000060 -0.000204 0.008862 0.391968 -0.049040 18 H 0.000005 -0.000021 0.000287 -0.000336 -0.004829 0.000440 19 H -0.000005 0.000017 0.002472 -0.000138 0.005076 0.000026 20 H 0.000000 0.000000 -0.000043 -0.000073 0.000079 -0.000009 21 H 0.000000 0.000000 0.000051 0.000034 0.000419 0.000081 22 H 0.000002 -0.000002 0.000587 -0.001230 -0.000126 0.000042 13 14 15 16 17 18 1 C 0.000012 -0.000067 0.000221 -0.000250 0.004065 -0.053217 2 C 0.000112 -0.000500 -0.000667 0.004858 -0.004603 0.414915 3 N 0.003546 -0.002061 0.003280 -0.046175 -0.053385 -0.043549 4 C -0.000108 -0.000149 -0.000165 -0.003769 -0.005808 0.005334 5 C 0.000002 -0.000004 0.000005 -0.000291 -0.000112 -0.000090 6 H 0.000000 0.000000 0.000000 -0.000052 0.000029 0.000001 7 H 0.000007 -0.000002 0.000016 -0.000377 0.000135 0.000005 8 H 0.000001 0.000001 0.000018 -0.000108 0.000060 -0.000021 9 H 0.000002 0.000003 -0.000002 0.000065 -0.000204 0.000287 10 H 0.000009 -0.000003 0.000028 -0.001607 0.008862 -0.000336 11 C -0.036692 -0.034961 -0.038797 0.415232 0.391968 -0.004829 12 C 0.390788 0.393059 0.387038 -0.036080 -0.049040 0.000440 13 H 0.538376 -0.028608 -0.023680 -0.003888 0.000535 0.000090 14 H -0.028608 0.545599 -0.028358 0.003964 -0.004465 -0.002497 15 H -0.023680 -0.028358 0.525894 -0.003413 0.004947 -0.000367 16 H -0.003888 0.003964 -0.003413 0.549167 -0.042243 -0.000053 17 H 0.000535 -0.004465 0.004947 -0.042243 0.619511 -0.000465 18 H 0.000090 -0.002497 -0.000367 -0.000053 -0.000465 0.541411 19 H 0.000000 0.000099 -0.000100 -0.000073 -0.000313 -0.026576 20 H -0.000001 0.000011 -0.000002 0.000004 -0.000125 -0.000843 21 H -0.000004 0.000833 -0.000034 0.000077 -0.002383 -0.002980 22 H 0.000001 -0.000022 -0.000002 -0.000029 -0.000001 0.003767 19 20 21 22 1 C -0.051563 0.385021 0.390269 0.390660 2 C 0.415054 -0.032381 -0.033874 -0.034781 3 N -0.045165 0.003724 -0.001667 -0.001999 4 C -0.006795 0.000001 -0.000094 0.001957 5 C 0.000038 0.000004 -0.000018 0.000035 6 H -0.000020 0.000000 0.000000 0.000001 7 H -0.000005 0.000000 0.000000 0.000002 8 H 0.000017 0.000000 0.000000 -0.000002 9 H 0.002472 -0.000043 0.000051 0.000587 10 H -0.000138 -0.000073 0.000034 -0.001230 11 C 0.005076 0.000079 0.000419 -0.000126 12 C 0.000026 -0.000009 0.000081 0.000042 13 H 0.000000 -0.000001 -0.000004 0.000001 14 H 0.000099 0.000011 0.000833 -0.000022 15 H -0.000100 -0.000002 -0.000034 -0.000002 16 H -0.000073 0.000004 0.000077 -0.000029 17 H -0.000313 -0.000125 -0.002383 -0.000001 18 H -0.026576 -0.000843 -0.002980 0.003767 19 H 0.544301 -0.001497 0.003836 -0.002577 20 H -0.001497 0.541044 -0.027570 -0.026895 21 H 0.003836 -0.027570 0.540200 -0.028496 22 H -0.002577 -0.026895 -0.028496 0.536841 Mulliken charges: 1 1 C -0.498477 2 C -0.128179 3 N -0.564239 4 C -0.117283 5 C -0.470868 6 H 0.153178 7 H 0.157075 8 H 0.170754 9 H 0.159024 10 H 0.135110 11 C -0.112277 12 C -0.490279 13 H 0.159501 14 H 0.158129 15 H 0.174140 16 H 0.165042 17 H 0.133036 18 H 0.169573 19 H 0.163904 20 H 0.159550 21 H 0.161318 22 H 0.162267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015342 2 C 0.205298 3 N -0.564239 4 C 0.176852 5 C 0.010139 11 C 0.185800 12 C 0.001491 Electronic spatial extent (au): = 1001.3645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2555 Y= 0.3630 Z= -0.6123 Tot= 0.7563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3263 YY= -46.7905 ZZ= -48.8759 XY= -0.4293 XZ= 0.7872 YZ= 1.3026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3379 YY= 0.8737 ZZ= -1.2117 XY= -0.4293 XZ= 0.7872 YZ= 1.3026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8733 YYY= -0.6173 ZZZ= 1.0565 XYY= -1.5803 XXY= 1.7708 XXZ= 0.9979 XZZ= 0.1968 YZZ= 0.1498 YYZ= 0.7467 XYZ= 0.6845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2941 YYYY= -510.4494 ZZZZ= -148.7211 XXXY= -2.4028 XXXZ= 3.8037 YYYX= 0.5435 YYYZ= 7.3270 ZZZX= -0.6809 ZZZY= 0.2779 XXYY= -208.2570 XXZZ= -146.6147 YYZZ= -108.4936 XXYZ= 2.8512 YYXZ= 1.5152 ZZXY= -1.2587 N-N= 3.391658637777D+02 E-N=-1.354052691552D+03 KE= 2.899794160613D+02 B after Tr= -0.118490 -0.087231 0.172614 Rot= 0.999411 -0.010886 -0.026284 -0.019187 Ang= -3.93 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 C,3,B10,2,A9,1,D8,0 C,11,B11,3,A10,2,D9,0 H,12,B12,11,A11,3,D10,0 H,12,B13,11,A12,3,D11,0 H,12,B14,11,A13,3,D12,0 H,11,B15,12,A14,13,D13,0 H,11,B16,12,A15,13,D14,0 H,2,B17,1,A16,3,D15,0 H,2,B18,1,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53142649 B2=1.46638854 B3=1.46534612 B4=1.52470891 B5=1.09471055 B6=1.09254238 B7=1.09233074 B8=1.09594143 B9=1.10532263 B10=1.4634686 B11=1.52309213 B12=1.09414907 B13=1.09264902 B14=1.0929532 B15=1.09378278 B16=1.10586547 B17=1.09441789 B18=1.09606252 B19=1.09469507 B20=1.09327209 B21=1.09353377 A1=116.71684611 A2=112.09937655 A3=112.19460208 A4=110.23949381 A5=112.19518864 A6=109.7111395 A7=108.41949362 A8=109.82796791 A9=113.54241761 A10=112.87562248 A11=109.95423127 A12=112.34374766 A13=109.88662377 A14=108.30696108 A15=109.86903442 A16=109.51545748 A17=109.33509073 A18=109.96913707 A19=111.75695356 A20=111.46068127 D1=-66.23711921 D2=-153.74853351 D3=175.23645429 D4=-64.97748856 D5=55.38673554 D6=56.80082292 D7=-59.29058129 D8=60.87618282 D9=60.50295705 D10=169.9693783 D11=-70.41621573 D12=50.4710232 D13=51.53382428 D14=-64.00196755 D15=123.17228242 D16=-121.05039674 D17=177.82862934 D18=-62.70752777 D19=58.31335727 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C6H15N1\ZDANOVSKAIA\06-Apr- 2019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Triethylamine (C6H 15N)\\0,1\C,-0.1588230332,0.4523951378,-0.1290736418\C,0.2157566986,-0 .1976835435,1.2059749766\N,1.4916536901,0.2100334727,1.8027572295\C,2. 6386107932,-0.2168402399,0.9968369595\C,3.8991945568,-0.3920978167,1.8 364503252\H,4.7117221841,-0.7912626248,1.2209363057\H,4.2444370937,0.5 518879765,2.2646410199\H,3.7026168106,-1.0876570219,2.6554381296\H,2.3 830131447,-1.1842700474,0.549805622\H,2.8397272536,0.4747619197,0.1583 998753\C,1.5627068693,1.6389101383,2.1109832114\C,0.4989096329,2.08353 76615,3.1061974763\H,0.7020000498,3.1062485479,3.4378281641\H,-0.50464 68528,2.0723567382,2.6741890825\H,0.5080134997,1.4255710271,3.97886220 86\H,2.5457890095,1.8244699597,2.5531119601\H,1.511448629,2.2653579611 ,1.2011073105\H,-0.5764202558,-0.0121697754,1.9379523165\H,0.262364835 1,-1.2854285692,1.0795175447\H,-1.1070749686,0.0426356856,-0.491389465 1\H,-0.2811174745,1.5345218541,-0.0326905254\H,0.6007257865,0.26395392 85,-0.8928744085\\Version=EM64L-G09RevD.01\State=1-A\HF=-290.3694762\M P2=-291.3276712\RMSD=5.226e-09\RMSF=1.246e-05\Dipole=-0.0440778,0.1169 264,-0.2354057\PG=C01 [X(C6H15N1)]\\@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 30 minutes 22.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 18:01:19 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" ---------------------- Triethylamine (C6H15N) ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2217504563,0.4324171716,-0.066001885 C,0,0.1528292755,-0.2176615097,1.2690467334 N,0,1.428726267,0.1900555066,1.8658289863 C,0,2.5756833701,-0.236818206,1.0599087163 C,0,3.8362671338,-0.4120757829,1.899522082 H,0,4.648794761,-0.811240591,1.2840080625 H,0,4.1815096706,0.5319100104,2.3277127767 H,0,3.6396893875,-1.107634988,2.7185098864 H,0,2.3200857216,-1.2042480135,0.6128773788 H,0,2.7767998305,0.4547839535,0.2214716321 C,0,1.4997794462,1.6189321721,2.1740549682 C,0,0.4359822098,2.0635596954,3.1692692331 H,0,0.6390726267,3.0862705817,3.5008999209 H,0,-0.5675742759,2.052378772,2.7372608393 H,0,0.4450860766,1.405593061,4.0419339654 H,0,2.4828615864,1.8044919935,2.616183717 H,0,1.4485212059,2.2453799949,1.2641790674 H,0,-0.6393476789,-0.0321477415,2.0010240733 H,0,0.199437412,-1.3054065354,1.1425893015 H,0,-1.1700023917,0.0226577194,-0.4283177083 H,0,-0.3440448976,1.5145438879,0.0303812315 H,0,0.5377983634,0.2439759624,-0.8298026517 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0947 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0935 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4664 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0961 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4653 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.4635 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5247 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0959 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1053 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0923 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5231 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0938 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1059 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.093 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 109.9691 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.757 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.4607 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 107.6246 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.8175 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 108.0496 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.7168 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 109.5155 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.3351 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 108.088 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 106.6119 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.0316 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.0994 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 113.5424 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 111.239 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.1946 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 107.3941 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 112.1686 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 108.4195 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 109.828 calculate D2E/DX2 analytically ! ! A21 A(9,4,10) 106.5802 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 110.2395 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 112.1952 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 109.7111 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 107.5098 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 108.8415 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 108.2524 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 112.8756 calculate D2E/DX2 analytically ! ! A29 A(3,11,16) 107.1222 calculate D2E/DX2 analytically ! ! A30 A(3,11,17) 112.182 calculate D2E/DX2 analytically ! ! A31 A(12,11,16) 108.307 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 109.869 calculate D2E/DX2 analytically ! ! A33 A(16,11,17) 106.1491 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 109.9542 calculate D2E/DX2 analytically ! ! A35 A(11,12,14) 112.3437 calculate D2E/DX2 analytically ! ! A36 A(11,12,15) 109.8866 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 107.4505 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 108.6116 calculate D2E/DX2 analytically ! ! A39 A(14,12,15) 108.4923 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 177.8286 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,18) -58.9991 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,19) 56.7782 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,3) -62.7075 calculate D2E/DX2 analytically ! ! D5 D(21,1,2,18) 60.4648 calculate D2E/DX2 analytically ! ! D6 D(21,1,2,19) 176.2421 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 58.3134 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,18) -178.5144 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,19) -62.737 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -66.2371 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 60.8762 calculate D2E/DX2 analytically ! ! D12 D(18,2,3,4) 169.8574 calculate D2E/DX2 analytically ! ! D13 D(18,2,3,11) -63.0293 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,4) 56.2403 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,11) -176.6464 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -153.7485 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -34.7087 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 82.0699 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 77.9114 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,9) -163.0487 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,10) -46.2701 calculate D2E/DX2 analytically ! ! D22 D(2,3,11,12) 60.503 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,16) 179.6275 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,17) -64.2747 calculate D2E/DX2 analytically ! ! D25 D(4,3,11,12) -171.9356 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,16) -52.8111 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,17) 63.2867 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 175.2365 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) -64.9775 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,8) 55.3867 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,6) 56.8008 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 176.5869 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -63.0489 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,6) -59.2906 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,7) 60.4955 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,8) -179.1403 calculate D2E/DX2 analytically ! ! D37 D(3,11,12,13) 169.9694 calculate D2E/DX2 analytically ! ! D38 D(3,11,12,14) -70.4162 calculate D2E/DX2 analytically ! ! D39 D(3,11,12,15) 50.471 calculate D2E/DX2 analytically ! ! D40 D(16,11,12,13) 51.5338 calculate D2E/DX2 analytically ! ! D41 D(16,11,12,14) 171.1482 calculate D2E/DX2 analytically ! ! D42 D(16,11,12,15) -67.9645 calculate D2E/DX2 analytically ! ! D43 D(17,11,12,13) -64.002 calculate D2E/DX2 analytically ! ! D44 D(17,11,12,14) 55.6124 calculate D2E/DX2 analytically ! ! D45 D(17,11,12,15) 176.4997 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 -0.221750 0.432417 -0.066002 2 6 0 0.152829 -0.217662 1.269047 3 7 0 1.428726 0.190056 1.865829 4 6 0 2.575683 -0.236818 1.059909 5 6 0 3.836267 -0.412076 1.899522 6 1 0 4.648795 -0.811241 1.284008 7 1 0 4.181510 0.531910 2.327713 8 1 0 3.639689 -1.107635 2.718510 9 1 0 2.320086 -1.204248 0.612877 10 1 0 2.776800 0.454784 0.221472 11 6 0 1.499779 1.618932 2.174055 12 6 0 0.435982 2.063560 3.169269 13 1 0 0.639073 3.086271 3.500900 14 1 0 -0.567574 2.052379 2.737261 15 1 0 0.445086 1.405593 4.041934 16 1 0 2.482862 1.804492 2.616184 17 1 0 1.448521 2.245380 1.264179 18 1 0 -0.639348 -0.032148 2.001024 19 1 0 0.199437 -1.305407 1.142589 20 1 0 -1.170002 0.022658 -0.428318 21 1 0 -0.344045 1.514544 0.030381 22 1 0 0.537798 0.243976 -0.829803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531426 0.000000 3 N 2.552407 1.466389 0.000000 4 C 3.088881 2.431939 1.465346 0.000000 5 C 4.587370 3.742060 2.481925 1.524709 0.000000 6 H 5.204942 4.535004 3.421981 2.162862 1.094711 7 H 5.012830 4.232363 2.812120 2.185623 1.092542 8 H 5.003597 3.879586 2.701744 2.154388 1.092331 9 H 3.098464 2.470002 2.075691 1.095941 2.140513 10 H 3.012382 2.904276 2.142731 1.105323 2.165588 11 C 3.064203 2.450794 1.463469 2.417168 3.107979 12 C 3.682420 2.982447 2.488878 3.784106 4.393514 13 H 4.528437 4.016661 3.418343 4.555416 5.002488 14 H 3.256095 2.797806 2.865808 4.234856 5.115580 15 H 4.273977 3.226341 2.679648 4.016147 4.403857 16 H 4.048658 3.366442 2.068970 2.568571 2.694157 17 H 2.801075 2.783059 2.141666 2.733776 3.628645 18 H 2.159353 1.094418 2.084366 3.356190 4.492858 19 H 2.158269 1.096063 2.066551 2.606772 3.820670 20 H 1.094695 2.165337 3.470522 4.038850 5.538101 21 H 1.093272 2.186713 2.875040 3.556966 4.967953 22 H 1.093534 2.183227 2.839558 2.820487 4.331225 6 7 8 9 10 6 H 0.000000 7 H 1.764009 0.000000 8 H 1.778746 1.770424 0.000000 9 H 2.455149 3.069170 2.486841 0.000000 10 H 2.497232 2.532866 3.069354 1.764702 0.000000 11 C 4.076055 2.897741 3.508534 3.328742 2.607413 12 C 5.437506 4.133176 4.530276 4.556704 4.093543 13 H 6.015237 4.522166 5.215810 5.438293 4.716911 14 H 6.125583 5.003334 5.261854 4.843264 4.479547 15 H 5.494695 4.202706 4.274723 4.699502 4.575681 16 H 3.648015 2.141982 3.135156 3.618321 2.764554 17 H 4.425503 3.396514 4.261338 3.617147 2.461259 18 H 5.393102 4.864725 4.470080 3.472609 3.882521 19 H 4.478949 4.542813 3.789192 2.188145 3.254155 20 H 6.122569 6.041003 5.857749 3.843189 4.023209 21 H 5.648832 5.169521 5.474669 3.850808 3.301406 22 H 4.741515 4.830056 4.902969 2.712052 2.482488 11 12 13 14 15 11 C 0.000000 12 C 1.523092 0.000000 13 H 2.157410 1.094149 0.000000 14 H 2.186099 1.092649 1.762973 0.000000 15 H 2.155659 1.092953 1.776239 1.773692 0.000000 16 H 1.093783 2.136056 2.413553 3.062885 2.518812 17 H 1.105865 2.165101 2.522940 2.504368 3.070512 18 H 2.707742 2.629281 3.688973 2.211888 2.721839 19 H 3.362524 3.938695 5.004172 3.795525 3.976941 20 H 4.055634 4.437015 5.300682 3.808356 4.950169 21 H 2.829474 3.280622 3.934634 2.768832 4.089884 22 H 3.440795 4.394750 5.181108 4.149230 5.009168 16 17 18 19 20 16 H 0.000000 17 H 1.758454 0.000000 18 H 3.674215 3.176361 0.000000 19 H 4.130009 3.766043 1.749760 0.000000 20 H 5.078123 3.829061 2.487227 2.471208 0.000000 21 H 3.842115 2.295577 2.522477 3.079692 1.765881 22 H 4.253622 3.036411 3.078230 2.530890 1.768263 21 22 21 H 0.000000 22 H 1.769719 0.000000 Stoichiometry C6H15N Framework group C1[X(C6H15N)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539921 1.678990 -0.448299 2 6 0 0.888704 0.927991 0.716683 3 7 0 -0.172842 -0.024518 0.375888 4 6 0 -1.356749 0.642433 -0.172545 5 6 0 -2.631111 -0.161004 0.062461 6 1 0 -3.503470 0.402936 -0.283015 7 1 0 -2.622815 -1.113773 -0.472152 8 1 0 -2.744664 -0.368105 1.128951 9 1 0 -1.456003 1.606622 0.338900 10 1 0 -1.247948 0.866363 -1.249465 11 6 0 0.274828 -1.111461 -0.495827 12 6 0 1.379154 -1.954435 0.128408 13 1 0 1.553041 -2.849339 -0.476631 14 1 0 2.326757 -1.414491 0.194673 15 1 0 1.086090 -2.265090 1.134467 16 1 0 -0.589792 -1.756728 -0.675892 17 1 0 0.597122 -0.745011 -1.488188 18 1 0 1.657674 0.391986 1.281602 19 1 0 0.449338 1.650584 1.413943 20 1 0 2.285555 2.384565 -0.068099 21 1 0 2.048869 0.997907 -1.135569 22 1 0 0.801655 2.248113 -1.020032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8646745 2.0346234 1.3676689 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 256 primitive gaussians, 135 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1658637777 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 4.44D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "/scratch/webmo-13362/359180/Gau-16312.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -290.369476188 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0013 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 135 NBasis= 135 NAE= 29 NBE= 29 NFC= 7 NFV= 0 NROrb= 128 NOA= 22 NOB= 22 NVA= 106 NVB= 106 Disk-based method using ON**2 memory for 22 occupieds at a time. Permanent disk used for amplitudes= 11708866 words. Estimated scratch disk usage= 105821775 words. Actual scratch disk usage= 96421455 words. JobTyp=1 Pass 1: I= 8 to 29 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829014690D-01 E2= -0.1148381869D+00 alpha-beta T2 = 0.2380614168D+00 E2= -0.7285186032D+00 beta-beta T2 = 0.3829014690D-01 E2= -0.1148381869D+00 ANorm= 0.1146578262D+01 E2 = -0.9581949770D+00 EUMP2 = -0.29132767116479D+03 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 69. 66 vectors produced by pass 0 Test12= 4.46D-15 1.45D-09 XBig12= 1.63D+01 9.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.46D-15 1.45D-09 XBig12= 3.84D-01 8.01D-02. 66 vectors produced by pass 2 Test12= 4.46D-15 1.45D-09 XBig12= 5.01D-03 8.34D-03. 66 vectors produced by pass 3 Test12= 4.46D-15 1.45D-09 XBig12= 2.43D-05 5.46D-04. 66 vectors produced by pass 4 Test12= 4.46D-15 1.45D-09 XBig12= 1.24D-07 4.38D-05. 66 vectors produced by pass 5 Test12= 4.46D-15 1.45D-09 XBig12= 4.97D-10 1.88D-06. 27 vectors produced by pass 6 Test12= 4.46D-15 1.45D-09 XBig12= 2.04D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 4.46D-15 1.45D-09 XBig12= 8.22D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 426 with 69 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 18898952 In DefCFB: NBatch= 1 ICI= 29 ICA=106 LFMax= 16 Large arrays: LIAPS= 224094600 LIARS= 43573950 words. Semi-Direct transformation. ModeAB= 4 MOrb= 29 LenV= 32974205 LASXX= 30146341 LTotXX= 30146341 LenRXX= 61021771 LTotAB= 30875430 MaxLAS= 35931870 LenRXY= 0 NonZer= 91168112 LenScr= 138321920 LnRSAI= 35931870 LnScr1= 55436800 LExtra= 0 Total= 290712361 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 29. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3829014690D-01 E2= -0.1148381869D+00 alpha-beta T2 = 0.2380614168D+00 E2= -0.7285186032D+00 beta-beta T2 = 0.3829014690D-01 E2= -0.1148381869D+00 ANorm= 0.1621506528D+01 E2 = -0.9581949770D+00 EUMP2 = -0.29132767116479D+03 IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.56D-03 Max=2.43D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-03 Max=8.06D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-04 Max=1.55D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.68D-05 Max=2.96D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.36D-05 Max=1.68D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.80D-06 Max=3.34D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-06 Max=1.19D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-07 Max=2.73D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.76D-08 Max=5.33D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-08 Max=1.84D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.55D-09 Max=4.22D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.33D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.12D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.13D-11 Max=6.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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. Would need an additional 51985121 words for in-memory AO integral storage. DD1Dir will call FoFJK 1 times, MxPair= 870 NAB= 435 NAA= 0 NBB= 0 NumPrc= 1. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 870 IRICut= 1087 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 870 NMatS0= 0 NMatT0= 435 NMatD0= 870 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Discarding MO integrals. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -15.53993 -11.24291 -11.24226 -11.24197 -11.21094 Alpha occ. eigenvalues -- -11.21028 -11.20771 -1.21959 -1.02269 -1.01722 Alpha occ. eigenvalues -- -0.95448 -0.85897 -0.83765 -0.75413 -0.65715 Alpha occ. eigenvalues -- -0.63890 -0.61639 -0.59808 -0.56588 -0.55008 Alpha occ. eigenvalues -- -0.54093 -0.52000 -0.51381 -0.50451 -0.49305 Alpha occ. eigenvalues -- -0.47736 -0.46380 -0.45585 -0.34219 Alpha virt. eigenvalues -- 0.22198 0.24702 0.26475 0.27300 0.29847 Alpha virt. eigenvalues -- 0.30872 0.31038 0.31504 0.31883 0.33642 Alpha virt. eigenvalues -- 0.33713 0.34945 0.37454 0.37633 0.38095 Alpha virt. eigenvalues -- 0.39894 0.42407 0.43149 0.45241 0.46238 Alpha virt. eigenvalues -- 0.48227 0.70227 0.71488 0.72818 0.75893 Alpha virt. eigenvalues -- 0.75933 0.76225 0.80146 0.81564 0.83365 Alpha virt. eigenvalues -- 0.88544 0.92509 0.93406 0.94956 0.96101 Alpha virt. eigenvalues -- 0.98011 1.05665 1.07209 1.10874 1.13123 Alpha virt. eigenvalues -- 1.13626 1.14539 1.16418 1.16923 1.17485 Alpha virt. eigenvalues -- 1.18130 1.18785 1.19364 1.21472 1.23625 Alpha virt. eigenvalues -- 1.25173 1.25694 1.27140 1.28971 1.31371 Alpha virt. eigenvalues -- 1.31820 1.34422 1.37791 1.47177 1.55563 Alpha virt. eigenvalues -- 1.62577 1.68489 1.70233 1.78335 1.86822 Alpha virt. eigenvalues -- 1.88506 1.92831 1.98828 2.01095 2.08166 Alpha virt. eigenvalues -- 2.15315 2.20813 2.24081 2.27341 2.28536 Alpha virt. eigenvalues -- 2.30525 2.31900 2.34858 2.35852 2.37031 Alpha virt. eigenvalues -- 2.46885 2.50633 2.52058 2.58395 2.63913 Alpha virt. eigenvalues -- 2.64963 2.67211 2.67255 2.68268 2.69987 Alpha virt. eigenvalues -- 2.70850 2.79450 2.84671 2.92241 2.97148 Alpha virt. eigenvalues -- 3.07146 3.15589 3.21383 3.23844 4.47231 Alpha virt. eigenvalues -- 4.63427 4.64083 4.67265 4.85165 4.87008 Alpha virt. eigenvalues -- 4.94039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.191098 0.316689 -0.064907 -0.004940 -0.000137 0.000011 2 C 0.316689 4.915048 0.289513 -0.058247 0.004112 -0.000089 3 N -0.064907 0.289513 7.206480 0.264545 -0.065138 0.004041 4 C -0.004940 -0.058247 0.264545 4.934123 0.350485 -0.038018 5 C -0.000137 0.004112 -0.065138 0.350485 5.111459 0.386258 6 H 0.000011 -0.000089 0.004041 -0.038018 0.386258 0.549490 7 H -0.000006 -0.000101 -0.002022 -0.034621 0.392263 -0.028552 8 H 0.000016 -0.000087 0.002645 -0.038075 0.387711 -0.024285 9 H -0.001457 -0.004859 -0.044630 0.411800 -0.038640 -0.003020 10 H 0.002602 -0.001016 -0.050825 0.393091 -0.052762 0.001055 11 C -0.004509 -0.056224 0.268572 -0.058613 -0.004281 -0.000029 12 C -0.001135 -0.004694 -0.060584 0.005348 -0.000032 0.000001 13 H 0.000012 0.000112 0.003546 -0.000108 0.000002 0.000000 14 H -0.000067 -0.000500 -0.002061 -0.000149 -0.000004 0.000000 15 H 0.000221 -0.000667 0.003280 -0.000165 0.000005 0.000000 16 H -0.000250 0.004858 -0.046175 -0.003769 -0.000291 -0.000052 17 H 0.004065 -0.004603 -0.053385 -0.005808 -0.000112 0.000029 18 H -0.053217 0.414915 -0.043549 0.005334 -0.000090 0.000001 19 H -0.051563 0.415054 -0.045165 -0.006795 0.000038 -0.000020 20 H 0.385021 -0.032381 0.003724 0.000001 0.000004 0.000000 21 H 0.390269 -0.033874 -0.001667 -0.000094 -0.000018 0.000000 22 H 0.390660 -0.034781 -0.001999 0.001957 0.000035 0.000001 7 8 9 10 11 12 1 C -0.000006 0.000016 -0.001457 0.002602 -0.004509 -0.001135 2 C -0.000101 -0.000087 -0.004859 -0.001016 -0.056224 -0.004694 3 N -0.002022 0.002645 -0.044630 -0.050825 0.268572 -0.060584 4 C -0.034621 -0.038075 0.411800 0.393091 -0.058613 0.005348 5 C 0.392263 0.387711 -0.038640 -0.052762 -0.004281 -0.000032 6 H -0.028552 -0.024285 -0.003020 0.001055 -0.000029 0.000001 7 H 0.543519 -0.027391 0.003902 -0.003305 -0.000552 0.000012 8 H -0.027391 0.527225 -0.003458 0.004742 0.000306 -0.000066 9 H 0.003902 -0.003458 0.549387 -0.036341 0.005201 -0.000127 10 H -0.003305 0.004742 -0.036341 0.608832 -0.006490 -0.000238 11 C -0.000552 0.000306 0.005201 -0.006490 4.923487 0.348040 12 C 0.000012 -0.000066 -0.000127 -0.000238 0.348040 5.117410 13 H 0.000007 0.000001 0.000002 0.000009 -0.036692 0.390788 14 H -0.000002 0.000001 0.000003 -0.000003 -0.034961 0.393059 15 H 0.000016 0.000018 -0.000002 0.000028 -0.038797 0.387038 16 H -0.000377 -0.000108 0.000065 -0.001607 0.415232 -0.036080 17 H 0.000135 0.000060 -0.000204 0.008862 0.391968 -0.049040 18 H 0.000005 -0.000021 0.000287 -0.000336 -0.004829 0.000440 19 H -0.000005 0.000017 0.002472 -0.000138 0.005076 0.000026 20 H 0.000000 0.000000 -0.000043 -0.000073 0.000079 -0.000009 21 H 0.000000 0.000000 0.000051 0.000034 0.000419 0.000081 22 H 0.000002 -0.000002 0.000587 -0.001230 -0.000126 0.000042 13 14 15 16 17 18 1 C 0.000012 -0.000067 0.000221 -0.000250 0.004065 -0.053217 2 C 0.000112 -0.000500 -0.000667 0.004858 -0.004603 0.414915 3 N 0.003546 -0.002061 0.003280 -0.046175 -0.053385 -0.043549 4 C -0.000108 -0.000149 -0.000165 -0.003769 -0.005808 0.005334 5 C 0.000002 -0.000004 0.000005 -0.000291 -0.000112 -0.000090 6 H 0.000000 0.000000 0.000000 -0.000052 0.000029 0.000001 7 H 0.000007 -0.000002 0.000016 -0.000377 0.000135 0.000005 8 H 0.000001 0.000001 0.000018 -0.000108 0.000060 -0.000021 9 H 0.000002 0.000003 -0.000002 0.000065 -0.000204 0.000287 10 H 0.000009 -0.000003 0.000028 -0.001607 0.008862 -0.000336 11 C -0.036692 -0.034961 -0.038797 0.415232 0.391968 -0.004829 12 C 0.390788 0.393059 0.387038 -0.036080 -0.049040 0.000440 13 H 0.538376 -0.028608 -0.023680 -0.003888 0.000535 0.000090 14 H -0.028608 0.545599 -0.028358 0.003964 -0.004465 -0.002497 15 H -0.023680 -0.028358 0.525894 -0.003413 0.004947 -0.000367 16 H -0.003888 0.003964 -0.003413 0.549167 -0.042243 -0.000053 17 H 0.000535 -0.004465 0.004947 -0.042243 0.619511 -0.000465 18 H 0.000090 -0.002497 -0.000367 -0.000053 -0.000465 0.541411 19 H 0.000000 0.000099 -0.000100 -0.000073 -0.000313 -0.026576 20 H -0.000001 0.000011 -0.000002 0.000004 -0.000125 -0.000843 21 H -0.000004 0.000833 -0.000034 0.000077 -0.002383 -0.002980 22 H 0.000001 -0.000022 -0.000002 -0.000029 -0.000001 0.003767 19 20 21 22 1 C -0.051563 0.385021 0.390269 0.390660 2 C 0.415054 -0.032381 -0.033874 -0.034781 3 N -0.045165 0.003724 -0.001667 -0.001999 4 C -0.006795 0.000001 -0.000094 0.001957 5 C 0.000038 0.000004 -0.000018 0.000035 6 H -0.000020 0.000000 0.000000 0.000001 7 H -0.000005 0.000000 0.000000 0.000002 8 H 0.000017 0.000000 0.000000 -0.000002 9 H 0.002472 -0.000043 0.000051 0.000587 10 H -0.000138 -0.000073 0.000034 -0.001230 11 C 0.005076 0.000079 0.000419 -0.000126 12 C 0.000026 -0.000009 0.000081 0.000042 13 H 0.000000 -0.000001 -0.000004 0.000001 14 H 0.000099 0.000011 0.000833 -0.000022 15 H -0.000100 -0.000002 -0.000034 -0.000002 16 H -0.000073 0.000004 0.000077 -0.000029 17 H -0.000313 -0.000125 -0.002383 -0.000001 18 H -0.026576 -0.000843 -0.002980 0.003767 19 H 0.544301 -0.001497 0.003836 -0.002577 20 H -0.001497 0.541044 -0.027570 -0.026895 21 H 0.003836 -0.027570 0.540200 -0.028496 22 H -0.002577 -0.026895 -0.028496 0.536841 Mulliken charges: 1 1 C -0.498477 2 C -0.128179 3 N -0.564239 4 C -0.117283 5 C -0.470868 6 H 0.153178 7 H 0.157075 8 H 0.170754 9 H 0.159024 10 H 0.135110 11 C -0.112277 12 C -0.490279 13 H 0.159501 14 H 0.158129 15 H 0.174140 16 H 0.165042 17 H 0.133035 18 H 0.169573 19 H 0.163904 20 H 0.159550 21 H 0.161318 22 H 0.162267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015342 2 C 0.205298 3 N -0.564239 4 C 0.176852 5 C 0.010139 11 C 0.185800 12 C 0.001491 APT charges: 1 1 C -0.034027 2 C 0.360368 3 N -0.655794 4 C 0.355129 5 C 0.028905 6 H -0.023444 7 H -0.008615 8 H -0.001867 9 H -0.039446 10 H -0.090873 11 C 0.341081 12 C 0.028025 13 H -0.016012 14 H -0.013477 15 H 0.002966 16 H -0.030043 17 H -0.093080 18 H -0.038755 19 H -0.042274 20 H -0.015823 21 H -0.006639 22 H -0.006304 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062793 2 C 0.279339 3 N -0.655794 4 C 0.224809 5 C -0.005020 11 C 0.217958 12 C 0.001501 Electronic spatial extent (au): = 1001.3645 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2555 Y= 0.3630 Z= -0.6123 Tot= 0.7563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3263 YY= -46.7905 ZZ= -48.8759 XY= -0.4293 XZ= 0.7872 YZ= 1.3026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3379 YY= 0.8737 ZZ= -1.2117 XY= -0.4293 XZ= 0.7872 YZ= 1.3026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8733 YYY= -0.6173 ZZZ= 1.0565 XYY= -1.5803 XXY= 1.7708 XXZ= 0.9979 XZZ= 0.1968 YZZ= 0.1498 YYZ= 0.7467 XYZ= 0.6845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -738.2941 YYYY= -510.4495 ZZZZ= -148.7211 XXXY= -2.4028 XXXZ= 3.8037 YYYX= 0.5435 YYYZ= 7.3270 ZZZX= -0.6809 ZZZY= 0.2779 XXYY= -208.2570 XXZZ= -146.6147 YYZZ= -108.4936 XXYZ= 2.8512 YYXZ= 1.5152 ZZXY= -1.2587 N-N= 3.391658637777D+02 E-N=-1.354052691669D+03 KE= 2.899794161128D+02 Exact polarizability: 75.755 -0.420 71.551 0.996 1.483 62.022 Approx polarizability: 59.467 -0.424 59.437 0.682 1.543 58.907 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0006 -0.0003 1.3243 1.5538 2.0931 Low frequencies --- 63.0702 92.0755 124.1707 Diagonal vibrational polarizability: 3.8373848 3.4038872 3.2182189 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 -- 63.0701 92.0755 124.1707 Red. masses -- 1.9916 1.9844 1.9104 Frc consts -- 0.0047 0.0099 0.0174 IR Inten -- 0.0821 0.2305 0.3067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.12 0.04 -0.10 0.12 -0.06 0.13 -0.07 -0.02 2 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 -0.01 0.07 -0.02 3 7 0.03 -0.01 -0.07 0.05 0.01 0.03 0.00 0.06 -0.02 4 6 0.02 -0.04 -0.09 0.04 0.03 0.09 -0.06 0.01 0.06 5 6 0.02 0.02 0.13 0.05 -0.05 -0.11 0.02 -0.14 0.03 6 1 0.01 -0.07 -0.01 0.05 0.05 0.07 -0.05 -0.15 0.18 7 1 0.03 -0.12 0.38 0.03 0.11 -0.39 0.05 -0.05 -0.12 8 1 0.03 0.29 0.18 0.08 -0.35 -0.17 0.11 -0.31 0.00 9 1 0.08 0.04 -0.23 -0.02 -0.06 0.25 -0.13 -0.05 0.15 10 1 -0.04 -0.21 -0.13 0.07 0.22 0.13 -0.11 0.12 0.08 11 6 0.08 0.02 -0.07 0.00 -0.01 0.03 0.02 0.10 -0.05 12 6 -0.09 -0.12 0.05 -0.09 -0.10 0.06 -0.10 -0.01 0.02 13 1 -0.04 -0.08 0.01 -0.14 -0.12 0.06 -0.01 0.06 -0.07 14 1 -0.07 -0.19 0.28 -0.05 -0.19 0.10 -0.10 -0.04 0.26 15 1 -0.30 -0.18 -0.03 -0.16 -0.08 0.05 -0.28 -0.13 -0.07 16 1 0.05 0.10 -0.25 -0.04 0.05 0.00 0.01 0.16 -0.19 17 1 0.27 0.05 0.00 0.06 -0.03 0.04 0.15 0.15 0.01 18 1 0.02 0.00 -0.05 0.15 -0.02 -0.17 -0.08 0.11 0.11 19 1 -0.04 -0.06 0.04 0.14 -0.05 0.08 -0.06 0.15 -0.13 20 1 -0.09 0.14 0.09 -0.02 0.06 -0.10 0.01 0.05 0.00 21 1 -0.01 0.19 0.00 -0.22 0.18 -0.22 0.31 -0.14 0.18 22 1 -0.08 0.11 0.08 -0.18 0.20 0.12 0.19 -0.21 -0.25 4 5 6 A A A Frequencies -- 203.0714 238.0113 257.6768 Red. masses -- 1.5328 1.1876 1.1059 Frc consts -- 0.0372 0.0396 0.0433 IR Inten -- 1.4231 0.0493 0.0722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.07 -0.03 0.01 0.01 -0.01 -0.04 -0.02 2 6 0.00 0.02 0.03 -0.02 -0.02 0.00 -0.02 0.00 0.00 3 7 0.01 -0.03 0.11 0.01 -0.03 -0.04 -0.01 -0.01 0.00 4 6 0.04 0.00 0.05 0.01 0.00 -0.02 -0.01 -0.01 -0.02 5 6 -0.01 0.06 -0.05 -0.02 0.07 0.03 -0.03 0.04 0.02 6 1 0.07 0.03 -0.30 -0.04 0.28 0.41 -0.04 0.16 0.24 7 1 0.07 -0.02 0.09 -0.26 0.23 -0.27 -0.17 0.13 -0.15 8 1 -0.22 0.22 -0.05 0.21 -0.23 -0.01 0.11 -0.13 0.00 9 1 0.04 0.01 0.03 0.07 0.00 -0.02 0.02 0.01 -0.04 10 1 0.12 -0.01 0.05 -0.01 0.00 -0.02 -0.01 -0.04 -0.02 11 6 0.03 0.03 0.03 0.03 -0.04 -0.02 0.03 0.00 0.00 12 6 0.02 -0.04 -0.05 0.03 0.00 0.03 0.04 0.02 0.02 13 1 0.17 0.15 -0.28 0.04 -0.04 0.08 0.31 0.21 -0.19 14 1 -0.03 0.02 0.23 0.03 0.01 0.00 -0.06 0.15 0.36 15 1 -0.08 -0.35 -0.18 0.03 0.05 0.04 -0.11 -0.30 -0.12 16 1 0.04 0.05 -0.06 0.03 -0.05 -0.02 0.05 -0.02 -0.03 17 1 0.05 0.13 0.07 0.04 -0.05 -0.02 0.06 0.01 0.02 18 1 0.04 0.09 0.04 -0.01 0.00 0.01 -0.04 0.02 0.03 19 1 -0.01 0.06 -0.01 -0.06 -0.04 0.00 -0.03 0.02 -0.03 20 1 -0.27 0.19 -0.15 -0.30 0.28 0.04 0.24 -0.28 -0.05 21 1 0.12 -0.06 0.10 0.28 0.07 0.19 -0.30 -0.09 -0.17 22 1 -0.17 -0.32 -0.23 -0.10 -0.28 -0.19 0.05 0.22 0.16 7 8 9 A A A Frequencies -- 284.4347 329.6940 354.3225 Red. masses -- 2.0847 1.8244 2.1958 Frc consts -- 0.0994 0.1168 0.1624 IR Inten -- 0.2816 0.9920 1.0886 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.10 0.04 -0.09 -0.10 -0.01 -0.08 -0.05 0.02 2 6 -0.01 0.10 0.00 -0.03 0.04 0.09 0.03 -0.11 0.03 3 7 0.01 0.06 0.04 -0.01 0.03 0.08 -0.02 0.02 -0.05 4 6 0.02 -0.03 -0.09 0.05 -0.01 -0.10 0.05 0.10 -0.06 5 6 0.05 -0.05 0.00 0.09 -0.02 0.01 0.18 -0.04 0.02 6 1 0.00 -0.02 0.15 0.01 0.01 0.24 0.04 -0.24 0.04 7 1 -0.04 -0.01 -0.06 0.00 0.04 -0.10 0.32 -0.07 0.09 8 1 0.19 -0.11 0.00 0.30 -0.14 0.01 0.30 0.00 0.04 9 1 -0.02 0.04 -0.25 0.03 0.08 -0.27 0.04 0.09 -0.04 10 1 0.06 -0.20 -0.13 0.12 -0.20 -0.13 0.04 0.10 -0.06 11 6 -0.12 -0.07 0.13 0.03 0.10 0.01 -0.11 -0.02 -0.02 12 6 -0.02 -0.09 -0.09 -0.03 -0.02 -0.05 -0.06 0.12 0.04 13 1 0.02 0.08 -0.34 -0.32 -0.15 0.05 0.23 0.23 -0.04 14 1 -0.07 -0.02 -0.02 0.09 -0.20 -0.28 -0.18 0.30 0.26 15 1 0.09 -0.38 -0.15 0.06 0.18 0.04 -0.17 -0.05 -0.04 16 1 -0.16 -0.07 0.35 0.02 0.16 -0.11 -0.09 -0.07 0.09 17 1 -0.30 -0.17 0.02 0.08 0.19 0.06 -0.17 -0.09 -0.07 18 1 -0.02 0.13 0.06 -0.04 0.06 0.12 0.04 -0.18 -0.06 19 1 -0.06 0.11 -0.04 -0.05 0.09 0.04 0.10 -0.15 0.12 20 1 0.00 0.13 0.10 0.04 -0.15 -0.19 -0.18 0.09 -0.04 21 1 0.15 0.10 0.10 -0.27 -0.22 -0.02 0.00 -0.01 0.03 22 1 0.10 0.07 -0.04 -0.11 -0.07 0.04 -0.19 -0.20 0.02 10 11 12 A A A Frequencies -- 437.7409 489.4472 547.4745 Red. masses -- 2.1773 2.4822 2.5191 Frc consts -- 0.2458 0.3503 0.4449 IR Inten -- 1.8994 2.6817 6.7156 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.02 0.02 0.04 -0.01 -0.04 -0.04 0.05 2 6 0.15 -0.10 -0.03 -0.05 0.07 -0.01 0.13 0.07 0.15 3 7 -0.02 0.00 0.12 0.07 -0.13 0.07 0.16 0.11 -0.13 4 6 -0.02 -0.11 -0.06 0.14 -0.13 0.06 -0.01 -0.08 0.01 5 6 -0.09 -0.04 -0.02 0.06 0.02 -0.01 -0.11 -0.03 -0.01 6 1 -0.04 0.08 0.06 0.18 0.18 -0.05 0.03 0.14 -0.09 7 1 -0.23 -0.01 -0.08 -0.09 0.03 -0.02 -0.24 -0.02 -0.03 8 1 -0.07 -0.08 -0.03 -0.05 0.03 -0.01 -0.27 -0.01 -0.02 9 1 -0.05 0.02 -0.30 0.14 -0.11 0.01 -0.05 -0.07 -0.02 10 1 0.06 -0.38 -0.10 0.21 -0.17 0.06 -0.15 -0.08 -0.01 11 6 -0.03 0.10 0.03 -0.09 -0.04 -0.11 -0.01 -0.01 -0.04 12 6 -0.05 0.10 0.01 -0.12 0.11 -0.01 -0.03 0.02 -0.01 13 1 -0.01 0.12 0.00 0.08 0.01 0.20 0.03 0.01 0.02 14 1 -0.06 0.10 0.07 -0.21 0.26 0.03 -0.06 0.05 0.06 15 1 -0.10 0.07 -0.01 -0.23 0.30 0.02 -0.10 0.03 -0.02 16 1 -0.01 0.11 -0.09 -0.13 -0.01 -0.06 -0.10 0.03 0.25 17 1 0.00 0.24 0.09 -0.16 0.03 -0.11 -0.15 -0.26 -0.18 18 1 0.19 -0.26 -0.25 -0.03 0.33 0.20 0.09 0.02 0.16 19 1 0.38 -0.13 0.15 -0.28 0.11 -0.21 0.05 0.01 0.17 20 1 -0.05 0.10 0.06 0.07 -0.05 0.06 0.04 0.10 -0.37 21 1 0.17 0.18 -0.08 -0.01 0.01 -0.01 -0.23 -0.22 0.07 22 1 -0.02 -0.01 0.03 0.10 0.14 -0.02 -0.24 -0.26 0.10 13 14 15 A A A Frequencies -- 763.4414 805.3334 826.8172 Red. masses -- 2.4718 1.1442 1.1421 Frc consts -- 0.8488 0.4372 0.4600 IR Inten -- 8.9856 3.9694 1.9587 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.03 0.02 -0.03 0.00 0.01 0.03 -0.01 2 6 0.12 0.07 0.10 0.05 -0.06 -0.01 0.01 0.03 0.03 3 7 -0.05 -0.07 0.12 0.01 0.01 -0.03 -0.02 -0.01 0.01 4 6 -0.09 0.13 -0.05 0.00 -0.01 -0.01 0.01 -0.03 -0.06 5 6 -0.07 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.03 6 1 -0.28 -0.28 0.07 0.01 0.03 0.01 -0.01 0.08 0.14 7 1 0.21 0.01 -0.01 -0.07 -0.03 0.03 -0.32 -0.16 0.22 8 1 0.10 -0.09 -0.01 0.02 0.04 0.01 0.27 0.28 0.06 9 1 -0.03 0.20 -0.16 -0.03 -0.05 0.07 -0.16 -0.25 0.30 10 1 -0.01 -0.04 -0.06 -0.02 0.08 0.00 0.13 0.39 0.04 11 6 -0.02 -0.13 -0.13 -0.02 0.01 0.05 -0.02 -0.02 0.02 12 6 0.04 -0.06 -0.01 -0.02 0.01 0.01 -0.02 0.00 0.01 13 1 0.32 -0.17 0.22 -0.03 0.07 -0.09 0.07 0.04 -0.02 14 1 -0.10 0.17 0.00 -0.06 0.10 -0.14 -0.09 0.14 -0.12 15 1 -0.01 0.13 0.04 0.19 -0.08 0.04 0.16 -0.04 0.05 16 1 -0.03 -0.09 -0.26 -0.04 0.09 -0.14 -0.06 0.09 -0.18 17 1 0.06 0.02 -0.03 0.19 0.04 0.12 0.17 0.03 0.10 18 1 0.09 0.15 0.23 -0.14 0.11 0.41 0.06 -0.04 -0.12 19 1 0.03 0.13 -0.02 -0.16 0.18 -0.38 0.07 -0.06 0.17 20 1 0.09 0.17 -0.29 -0.13 0.11 0.02 0.07 0.00 -0.10 21 1 -0.06 0.02 -0.08 0.04 0.29 -0.31 -0.04 -0.11 0.10 22 1 -0.11 -0.07 0.07 -0.26 -0.06 0.33 0.07 -0.01 -0.11 16 17 18 A A A Frequencies -- 843.8578 944.4133 961.0651 Red. masses -- 1.1404 1.8986 1.8845 Frc consts -- 0.4785 0.9977 1.0256 IR Inten -- 1.0554 0.7336 1.3165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.11 -0.12 0.07 0.04 0.00 -0.01 2 6 -0.02 0.02 0.00 0.03 0.04 -0.11 -0.02 0.01 0.02 3 7 0.01 0.02 -0.04 0.08 0.09 0.05 -0.11 0.10 0.01 4 6 0.01 -0.01 0.05 0.01 0.04 -0.01 -0.04 -0.07 0.03 5 6 0.02 0.01 0.02 -0.05 -0.03 -0.01 0.15 0.00 0.01 6 1 0.08 0.01 -0.11 -0.07 -0.03 0.05 0.45 0.39 -0.12 7 1 0.15 0.10 -0.14 -0.13 -0.07 0.06 -0.18 0.04 -0.06 8 1 -0.20 -0.17 -0.03 0.03 0.04 0.01 -0.12 0.10 0.00 9 1 0.11 0.11 -0.15 -0.11 0.05 -0.04 -0.24 -0.07 -0.01 10 1 -0.10 -0.22 -0.02 0.09 0.03 -0.01 -0.16 -0.08 0.01 11 6 -0.04 -0.04 0.02 -0.02 -0.01 -0.05 -0.06 0.00 -0.07 12 6 -0.03 -0.01 0.02 0.03 -0.07 -0.01 0.08 -0.09 0.00 13 1 0.13 0.08 -0.07 0.34 -0.16 0.20 0.28 -0.20 0.22 14 1 -0.17 0.27 -0.25 -0.11 0.18 0.02 0.02 0.01 0.12 15 1 0.36 -0.11 0.10 0.02 0.11 0.04 -0.05 0.08 0.02 16 1 -0.11 0.16 -0.34 -0.16 0.18 -0.02 -0.06 0.02 -0.09 17 1 0.36 0.01 0.16 -0.02 0.03 -0.03 -0.12 0.14 -0.03 18 1 0.04 -0.03 -0.12 0.13 0.14 -0.14 -0.16 -0.19 0.01 19 1 0.02 -0.08 0.13 0.16 0.14 -0.13 0.12 0.09 0.03 20 1 0.05 -0.04 -0.03 -0.22 -0.26 0.54 -0.01 0.10 -0.10 21 1 -0.03 -0.11 0.11 0.12 0.06 0.07 0.00 0.08 -0.12 22 1 0.08 0.01 -0.11 0.07 0.11 0.07 -0.11 -0.06 0.11 19 20 21 A A A Frequencies -- 1052.3165 1108.0278 1122.6106 Red. masses -- 2.2495 2.1979 1.7438 Frc consts -- 1.4677 1.5899 1.2948 IR Inten -- 8.7186 2.7006 0.6844 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.09 0.01 0.00 0.16 0.04 -0.02 0.03 2 6 -0.12 -0.12 0.07 0.06 0.07 -0.17 -0.05 0.03 -0.04 3 7 0.05 0.05 -0.04 -0.05 -0.03 -0.03 0.01 0.01 -0.01 4 6 0.13 0.03 0.02 0.05 -0.05 0.03 -0.05 -0.10 0.00 5 6 -0.11 -0.04 0.00 -0.03 0.03 -0.02 0.00 0.10 -0.02 6 1 -0.23 -0.19 0.07 -0.18 -0.16 0.04 -0.19 -0.19 0.01 7 1 -0.04 -0.08 0.07 0.14 0.00 0.03 0.35 0.10 -0.01 8 1 -0.01 -0.07 0.01 0.13 -0.03 -0.01 0.21 -0.03 -0.02 9 1 0.22 0.06 -0.02 0.20 -0.06 0.06 0.15 -0.17 0.15 10 1 0.30 0.01 0.03 0.12 -0.03 0.03 -0.10 0.03 0.02 11 6 -0.07 0.10 0.01 -0.13 0.07 -0.02 0.09 -0.01 0.11 12 6 0.07 -0.09 0.00 0.08 -0.02 0.06 -0.06 -0.02 -0.11 13 1 0.32 -0.18 0.21 -0.04 -0.01 0.00 0.26 -0.14 0.18 14 1 -0.04 0.09 0.08 0.18 -0.19 0.09 -0.24 0.28 0.01 15 1 0.03 0.08 0.05 0.09 -0.13 0.04 -0.20 0.30 -0.04 16 1 -0.21 0.28 0.06 -0.05 0.01 -0.18 0.02 0.09 0.13 17 1 -0.19 0.20 0.00 -0.15 0.26 0.03 0.03 0.03 0.11 18 1 -0.20 -0.18 0.12 -0.02 0.01 -0.12 -0.14 -0.18 -0.12 19 1 -0.18 -0.17 0.09 -0.05 -0.01 -0.16 0.13 0.04 0.07 20 1 0.06 0.08 -0.15 0.11 0.13 -0.29 -0.01 0.10 -0.10 21 1 0.03 0.06 -0.12 -0.27 -0.25 0.20 -0.05 0.03 -0.08 22 1 0.05 0.04 -0.12 -0.22 -0.28 0.18 -0.13 -0.12 0.15 22 23 24 A A A Frequencies -- 1131.9303 1143.4841 1156.6335 Red. masses -- 2.1279 1.8825 1.7836 Frc consts -- 1.6064 1.4502 1.4058 IR Inten -- 28.6010 1.9205 26.1152 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.00 0.03 0.06 0.04 0.03 0.06 2 6 -0.06 0.10 0.01 0.01 -0.02 -0.08 -0.08 -0.07 -0.10 3 7 -0.11 0.08 0.00 -0.02 -0.01 0.02 0.06 0.04 0.07 4 6 0.18 0.00 0.04 0.08 0.11 -0.09 -0.04 0.07 0.09 5 6 -0.07 -0.05 0.02 -0.02 -0.10 0.08 0.01 -0.03 -0.06 6 1 -0.10 -0.07 0.03 0.23 0.17 -0.12 0.02 0.09 0.12 7 1 -0.08 -0.07 0.04 -0.26 -0.01 -0.10 -0.22 -0.13 0.12 8 1 -0.09 -0.08 0.01 -0.45 -0.13 0.03 0.17 0.20 0.00 9 1 0.23 0.03 0.00 0.11 0.05 0.04 -0.33 0.22 -0.23 10 1 0.32 0.01 0.05 -0.11 0.24 -0.09 0.25 -0.26 0.07 11 6 0.04 -0.11 -0.06 0.03 -0.05 0.10 0.08 -0.04 -0.03 12 6 -0.03 0.05 0.00 -0.01 0.02 -0.09 -0.04 0.01 0.00 13 1 -0.16 0.09 -0.10 0.05 -0.11 0.12 -0.01 0.06 -0.06 14 1 0.03 -0.06 -0.05 -0.06 0.06 0.10 -0.08 0.08 -0.09 15 1 -0.03 -0.06 -0.04 -0.27 0.23 -0.09 0.04 -0.01 0.01 16 1 0.13 -0.22 -0.10 0.09 -0.07 -0.08 0.01 0.03 0.11 17 1 0.14 -0.16 -0.04 0.06 0.18 0.21 0.11 -0.23 -0.09 18 1 -0.21 -0.28 -0.16 0.00 0.05 0.00 -0.15 -0.11 -0.04 19 1 0.37 0.26 0.13 -0.12 -0.08 -0.10 -0.14 -0.14 -0.07 20 1 -0.12 0.08 0.05 0.10 0.05 -0.18 0.11 0.14 -0.28 21 1 0.06 0.17 -0.20 -0.14 -0.15 0.13 -0.18 -0.12 0.05 22 1 -0.13 -0.04 0.22 -0.04 -0.11 -0.02 -0.13 -0.19 0.05 25 26 27 A A A Frequencies -- 1201.5761 1272.5140 1285.8180 Red. masses -- 1.7125 2.0826 2.3145 Frc consts -- 1.4567 1.9870 2.2546 IR Inten -- 10.5385 13.6495 22.4143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.08 -0.07 -0.01 -0.03 0.06 0.00 2 6 0.05 -0.03 0.03 -0.13 0.07 0.00 -0.02 -0.11 -0.03 3 7 0.00 0.08 -0.07 0.17 -0.05 0.03 0.06 0.15 0.13 4 6 0.00 -0.03 0.10 -0.05 0.04 -0.04 0.02 -0.10 -0.10 5 6 -0.01 0.02 -0.07 0.02 0.01 0.00 -0.02 0.08 0.07 6 1 -0.10 -0.02 0.11 0.01 -0.01 -0.02 -0.10 -0.17 -0.13 7 1 -0.01 -0.08 0.11 -0.03 0.02 -0.02 0.32 0.19 -0.12 8 1 0.26 0.14 -0.01 -0.04 0.00 -0.01 -0.11 -0.24 -0.01 9 1 -0.11 0.08 -0.12 -0.13 0.02 -0.02 -0.29 -0.27 0.17 10 1 0.12 -0.22 0.07 -0.18 0.05 -0.04 0.00 0.26 -0.02 11 6 -0.06 -0.10 0.08 -0.10 -0.06 0.02 -0.02 -0.09 -0.08 12 6 0.04 0.04 -0.07 0.07 0.06 0.00 0.02 0.05 0.02 13 1 -0.11 -0.09 0.09 -0.19 0.01 -0.01 -0.15 0.06 -0.04 14 1 0.12 -0.13 0.18 0.21 -0.21 0.15 0.14 -0.15 0.02 15 1 -0.31 0.15 -0.13 -0.16 -0.03 -0.08 -0.04 -0.11 -0.05 16 1 0.14 -0.24 -0.37 -0.21 0.16 -0.23 -0.10 0.04 -0.13 17 1 0.15 0.25 0.28 0.08 0.16 0.15 0.12 -0.07 -0.01 18 1 0.06 0.09 0.13 0.02 -0.04 -0.31 -0.21 -0.16 0.19 19 1 -0.10 -0.03 -0.06 -0.02 -0.17 0.33 -0.06 0.01 -0.17 20 1 0.02 -0.10 0.08 -0.12 0.13 0.00 0.09 -0.04 -0.06 21 1 0.04 -0.03 0.08 0.04 0.18 -0.29 -0.06 -0.12 0.15 22 1 0.10 0.08 -0.13 -0.16 -0.08 0.28 0.07 0.01 -0.18 28 29 30 A A A Frequencies -- 1348.2228 1358.2775 1399.0704 Red. masses -- 1.1258 1.2019 1.2863 Frc consts -- 1.2057 1.3065 1.4835 IR Inten -- 2.7444 18.5227 9.6838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.03 -0.02 -0.02 2 6 0.01 -0.01 0.00 0.02 0.02 0.01 0.02 0.00 -0.02 3 7 -0.01 -0.03 0.01 -0.05 -0.03 -0.04 -0.07 0.08 0.06 4 6 -0.02 0.01 0.02 -0.01 -0.01 -0.01 0.05 -0.03 0.01 5 6 0.02 -0.02 -0.04 0.00 0.02 0.05 -0.01 0.00 -0.03 6 1 0.00 0.00 0.03 0.03 -0.02 -0.07 -0.04 -0.01 0.03 7 1 -0.12 -0.07 0.05 0.09 0.09 -0.08 -0.01 -0.06 0.07 8 1 0.06 0.07 -0.01 -0.12 -0.11 0.02 0.10 0.01 -0.02 9 1 0.37 0.05 0.02 -0.34 -0.04 -0.02 0.25 -0.02 0.03 10 1 -0.23 -0.05 -0.02 0.60 0.00 0.07 -0.39 0.02 -0.03 11 6 -0.02 -0.01 0.01 -0.03 0.04 0.03 0.01 0.00 -0.02 12 6 0.05 0.03 -0.02 0.03 0.00 -0.04 0.00 0.01 -0.02 13 1 -0.07 -0.02 0.03 0.02 -0.07 0.06 0.02 -0.03 0.03 14 1 0.11 -0.10 0.11 0.04 -0.03 0.12 0.03 -0.04 0.04 15 1 -0.15 0.04 -0.08 -0.11 0.11 -0.05 0.00 0.00 -0.02 16 1 -0.34 0.42 0.04 -0.13 0.19 0.03 -0.04 0.04 0.04 17 1 0.25 -0.33 -0.03 0.31 -0.44 -0.05 0.18 -0.28 -0.07 18 1 -0.18 -0.16 0.11 0.14 0.12 -0.06 0.25 0.28 -0.06 19 1 0.23 0.25 -0.12 -0.09 -0.07 0.02 -0.45 -0.45 0.15 20 1 0.04 -0.03 0.00 -0.03 0.03 0.01 -0.04 0.00 0.08 21 1 -0.03 -0.06 0.09 0.01 0.02 -0.03 0.01 0.02 -0.07 22 1 0.04 0.02 -0.10 -0.01 0.00 0.05 -0.09 -0.04 0.12 31 32 33 A A A Frequencies -- 1416.5428 1433.2156 1448.1927 Red. masses -- 1.2983 1.3535 1.2890 Frc consts -- 1.5349 1.6380 1.5927 IR Inten -- 14.6445 9.8922 0.5164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.00 0.00 0.01 -0.01 -0.02 -0.01 2 6 0.08 0.09 -0.03 -0.03 -0.02 0.00 0.05 0.03 -0.02 3 7 0.03 -0.04 0.02 0.06 0.04 0.03 -0.02 0.03 0.00 4 6 0.01 0.02 0.00 -0.11 -0.01 -0.03 -0.07 -0.01 0.00 5 6 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.02 -0.03 0.02 6 1 -0.02 0.00 0.03 0.20 0.23 -0.08 0.15 0.13 -0.11 7 1 -0.02 -0.01 0.01 0.15 0.04 -0.13 0.10 0.05 -0.11 8 1 -0.04 0.00 0.00 0.15 0.16 0.07 0.12 0.09 0.05 9 1 -0.11 0.02 -0.02 0.57 0.00 0.08 0.30 0.03 0.00 10 1 -0.05 -0.01 -0.01 0.31 0.07 0.04 0.33 0.06 0.05 11 6 -0.03 0.04 0.01 -0.06 0.04 -0.01 0.05 -0.07 -0.01 12 6 -0.02 0.00 -0.02 -0.03 0.01 -0.03 0.05 -0.02 0.05 13 1 0.10 -0.04 0.08 0.13 -0.08 0.15 -0.23 0.14 -0.26 14 1 0.01 -0.05 0.04 0.05 -0.12 0.09 -0.07 0.20 -0.17 15 1 0.08 -0.02 0.01 0.17 -0.08 0.01 -0.27 0.11 -0.01 16 1 0.13 -0.17 -0.03 0.23 -0.34 -0.08 -0.20 0.28 -0.02 17 1 0.10 -0.12 -0.01 0.17 -0.16 -0.02 -0.22 0.20 0.00 18 1 -0.53 -0.52 0.20 0.01 0.03 0.00 -0.12 -0.06 0.13 19 1 -0.26 -0.28 0.13 0.05 0.03 0.00 -0.19 -0.25 0.12 20 1 -0.07 -0.10 0.22 -0.01 0.03 -0.04 -0.03 -0.02 0.05 21 1 0.05 -0.11 0.12 -0.02 0.02 -0.03 0.04 0.01 0.01 22 1 -0.07 0.06 0.08 0.02 0.00 -0.02 0.01 0.05 0.03 34 35 36 A A A Frequencies -- 1460.8263 1469.8305 1471.7575 Red. masses -- 1.2649 1.3422 1.3575 Frc consts -- 1.5904 1.7085 1.7324 IR Inten -- 12.1238 21.1831 19.0126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 0.09 -0.02 -0.01 0.03 0.00 0.00 -0.01 2 6 0.03 0.03 -0.02 -0.01 0.01 0.00 0.02 0.01 0.00 3 7 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.03 -0.01 -0.03 4 6 -0.01 -0.01 0.00 0.09 0.02 0.01 0.01 0.01 0.01 5 6 0.03 0.01 -0.01 -0.12 -0.05 0.01 -0.04 -0.02 0.02 6 1 -0.07 -0.09 0.06 0.23 0.33 -0.21 0.12 0.12 -0.14 7 1 -0.10 -0.02 0.05 0.41 0.04 -0.11 0.14 0.04 -0.07 8 1 -0.11 -0.04 -0.03 0.47 0.12 0.10 0.21 0.04 0.05 9 1 0.05 0.01 -0.02 -0.30 0.00 -0.02 -0.10 0.03 -0.05 10 1 0.00 0.02 0.01 -0.30 -0.04 -0.05 0.06 0.01 0.01 11 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.08 -0.07 0.01 12 6 -0.01 0.01 -0.01 0.03 -0.03 0.01 -0.08 0.09 -0.04 13 1 0.04 -0.03 0.06 -0.07 0.03 -0.09 0.22 -0.12 0.34 14 1 0.02 -0.05 0.01 -0.05 0.11 -0.02 0.17 -0.34 0.13 15 1 0.04 -0.05 -0.01 -0.12 0.11 0.00 0.34 -0.32 -0.03 16 1 -0.01 0.00 0.05 0.03 -0.05 0.03 -0.23 0.34 0.04 17 1 0.03 0.01 0.01 0.11 -0.11 0.00 -0.22 0.20 0.02 18 1 -0.10 -0.09 0.04 -0.04 -0.06 -0.03 0.01 -0.01 -0.01 19 1 -0.13 -0.13 0.04 0.04 0.06 -0.03 -0.08 -0.04 -0.01 20 1 0.07 0.13 -0.51 0.04 0.02 -0.14 -0.01 -0.01 0.02 21 1 0.20 0.43 -0.24 0.04 0.12 -0.06 0.03 -0.02 0.03 22 1 0.42 0.23 -0.25 0.10 0.03 -0.08 -0.02 0.02 0.04 37 38 39 A A A Frequencies -- 1546.2319 1551.9540 1555.2110 Red. masses -- 1.0630 1.0522 1.0527 Frc consts -- 1.4973 1.4932 1.5002 IR Inten -- 4.1844 2.0940 4.7469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.03 -0.02 0.01 0.01 -0.02 0.00 2 6 0.01 0.00 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 3 7 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.01 5 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.04 -0.03 6 1 0.03 0.01 -0.05 0.08 0.07 -0.11 -0.08 0.19 0.53 7 1 -0.03 -0.03 0.06 -0.02 -0.11 0.23 0.38 0.02 -0.08 8 1 0.04 -0.09 -0.01 0.10 -0.29 -0.05 -0.35 0.34 0.01 9 1 0.06 0.14 -0.26 0.00 0.13 -0.26 -0.04 -0.08 0.11 10 1 -0.01 0.29 0.07 -0.03 0.28 0.06 -0.02 -0.10 -0.04 11 6 -0.01 -0.01 0.00 0.01 0.01 0.02 0.01 -0.01 0.02 12 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 13 1 0.29 0.18 -0.19 -0.12 -0.03 -0.01 0.06 0.06 -0.07 14 1 0.12 -0.21 -0.12 -0.05 0.06 0.17 0.04 -0.08 0.03 15 1 -0.08 0.23 0.06 0.12 0.04 0.04 0.02 0.09 0.04 16 1 -0.02 -0.01 0.04 0.04 0.03 -0.24 -0.02 0.09 -0.18 17 1 0.06 0.02 0.04 -0.18 -0.13 -0.10 -0.14 -0.08 -0.07 18 1 0.11 -0.25 -0.36 -0.05 0.05 0.13 0.02 -0.02 -0.03 19 1 -0.29 0.16 -0.33 0.11 -0.02 0.07 -0.03 0.02 -0.05 20 1 -0.03 0.07 -0.07 -0.31 0.29 0.09 -0.19 0.20 -0.02 21 1 0.09 -0.07 0.12 -0.33 -0.15 -0.11 -0.11 -0.12 0.02 22 1 0.00 0.14 0.14 0.21 0.14 -0.10 0.12 0.18 0.04 40 41 42 A A A Frequencies -- 1557.8713 1562.5743 1564.1986 Red. masses -- 1.0573 1.0460 1.0502 Frc consts -- 1.5119 1.5047 1.5139 IR Inten -- 1.6716 2.6004 5.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.03 0.03 0.03 0.00 0.03 2 6 0.01 0.01 0.01 0.00 0.01 -0.01 0.02 0.01 0.02 3 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 5 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 6 1 0.01 0.18 0.27 0.02 0.10 0.12 -0.05 -0.16 -0.12 7 1 0.24 -0.07 0.12 0.12 -0.05 0.09 -0.14 0.11 -0.20 8 1 -0.18 0.01 -0.03 -0.08 -0.04 -0.02 0.07 0.15 0.05 9 1 0.00 0.14 -0.31 -0.01 0.04 -0.09 -0.01 -0.04 0.09 10 1 0.00 0.35 0.08 0.02 0.11 0.02 -0.02 -0.11 -0.02 11 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 12 6 0.03 0.02 0.01 -0.03 -0.02 -0.01 0.00 0.01 0.02 13 1 -0.16 -0.19 0.26 0.18 0.18 -0.23 0.21 0.02 0.06 14 1 -0.08 0.21 -0.18 0.10 -0.23 0.14 0.08 -0.09 -0.34 15 1 -0.16 -0.36 -0.17 0.13 0.33 0.15 -0.24 -0.13 -0.09 16 1 0.00 -0.01 0.09 -0.03 0.04 -0.07 0.02 -0.02 0.00 17 1 0.06 0.02 0.02 -0.05 -0.02 -0.02 0.02 -0.01 0.01 18 1 0.02 -0.07 -0.10 -0.05 0.05 0.10 0.01 -0.10 -0.08 19 1 -0.07 0.03 -0.07 0.06 -0.06 0.11 -0.12 0.02 -0.08 20 1 0.11 -0.14 0.07 0.21 -0.28 0.15 -0.19 0.11 0.24 21 1 -0.01 0.08 -0.08 -0.07 0.23 -0.25 -0.43 -0.01 -0.30 22 1 -0.07 -0.19 -0.10 -0.09 -0.41 -0.30 0.16 -0.16 -0.32 43 44 45 A A A Frequencies -- 1570.9172 1576.2228 1587.4351 Red. masses -- 1.0653 1.0685 1.0839 Frc consts -- 1.5489 1.5640 1.6092 IR Inten -- 2.8771 7.3812 1.1268 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.04 0.02 0.01 0.03 3 7 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.02 0.04 -0.03 -0.01 0.02 -0.01 -0.01 0.02 -0.01 5 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.13 0.27 0.03 0.00 -0.04 -0.07 0.04 0.11 0.05 7 1 0.13 -0.24 0.45 -0.08 0.01 -0.01 0.08 -0.08 0.14 8 1 0.00 -0.45 -0.10 0.04 -0.02 0.00 -0.03 -0.12 -0.03 9 1 0.04 -0.13 0.29 0.04 -0.06 0.15 0.04 -0.07 0.16 10 1 0.08 -0.29 -0.07 0.00 -0.15 -0.04 0.07 -0.16 -0.03 11 6 0.00 0.00 0.01 0.03 0.00 0.03 -0.01 -0.03 -0.06 12 6 0.00 0.01 0.02 0.01 0.00 -0.02 0.01 -0.01 -0.02 13 1 0.19 0.02 0.04 -0.25 -0.08 0.04 -0.23 -0.03 -0.05 14 1 0.08 -0.09 -0.29 -0.11 0.18 0.22 -0.09 0.11 0.32 15 1 -0.20 -0.10 -0.08 0.13 -0.03 0.02 0.22 0.09 0.08 16 1 0.01 0.01 -0.08 0.06 0.06 -0.40 -0.09 -0.03 0.44 17 1 -0.05 -0.05 -0.03 -0.32 -0.21 -0.19 0.29 0.29 0.18 18 1 0.01 0.00 -0.01 0.08 -0.24 -0.32 0.03 -0.15 -0.15 19 1 -0.01 0.00 0.00 -0.27 0.11 -0.26 -0.17 0.04 -0.14 20 1 0.01 -0.01 -0.02 0.12 -0.13 0.02 -0.13 0.08 0.12 21 1 0.03 0.01 0.02 0.05 0.12 -0.07 -0.21 -0.05 -0.11 22 1 -0.01 0.01 0.02 -0.04 -0.14 -0.08 0.08 -0.03 -0.12 46 47 48 A A A Frequencies -- 3007.0485 3010.5912 3106.5854 Red. masses -- 1.0727 1.0705 1.0572 Frc consts -- 5.7150 5.7168 6.0117 IR Inten -- 23.5552 89.2770 20.4747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.03 0.01 0.03 -0.06 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 -0.01 0.07 0.05 0.02 -0.16 -0.11 0.01 -0.07 -0.04 10 1 0.05 0.07 -0.37 -0.10 -0.17 0.87 0.00 0.01 -0.03 11 6 0.01 0.02 -0.07 0.01 0.01 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 13 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.04 0.23 0.16 14 1 0.01 0.01 0.00 0.01 0.00 0.00 -0.24 -0.14 -0.01 15 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.07 0.07 -0.23 16 1 0.11 0.09 0.00 0.03 0.03 0.00 0.01 0.01 0.00 17 1 -0.28 -0.33 0.80 -0.12 -0.13 0.34 0.01 0.00 -0.02 18 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.35 -0.25 0.24 19 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.30 0.48 0.45 20 1 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 21 1 0.02 -0.02 -0.03 0.01 -0.02 -0.02 0.04 -0.05 -0.04 22 1 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.03 0.03 -0.02 49 50 51 A A A Frequencies -- 3107.1428 3110.2092 3111.6646 Red. masses -- 1.0361 1.0368 1.0427 Frc consts -- 5.8936 5.9092 5.9482 IR Inten -- 17.3035 14.3611 20.4046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 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 0.01 0.03 3 7 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 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.52 -0.35 0.21 -0.02 0.01 -0.01 7 1 0.00 0.01 0.01 -0.02 0.46 0.26 0.00 -0.02 -0.01 8 1 0.00 0.00 -0.01 0.04 0.09 -0.51 0.00 0.00 0.02 9 1 0.00 0.04 0.02 0.00 0.00 0.00 -0.01 0.07 0.04 10 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.03 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 13 1 0.01 -0.03 -0.02 0.00 0.02 0.01 -0.08 0.46 0.32 14 1 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.40 -0.25 -0.03 15 1 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.14 0.14 -0.45 16 1 -0.01 -0.01 0.00 -0.07 -0.06 -0.01 0.00 0.00 0.00 17 1 0.01 0.02 -0.04 0.00 -0.01 0.02 0.00 0.00 0.01 18 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.14 0.10 -0.09 19 1 0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.17 -0.27 -0.25 20 1 0.43 0.40 0.23 -0.01 -0.01 0.00 0.04 0.03 0.02 21 1 0.24 -0.34 -0.33 0.00 0.01 0.01 0.00 0.00 0.00 22 1 -0.38 0.28 -0.28 0.01 -0.01 0.01 -0.01 0.01 -0.01 52 53 54 A A A Frequencies -- 3129.6766 3151.4765 3159.7451 Red. masses -- 1.0917 1.0891 1.1028 Frc consts -- 6.3002 6.3733 6.4869 IR Inten -- 22.1820 21.3679 19.5067 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 0.02 -0.01 0.00 2 6 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.06 0.06 -0.01 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.07 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 6 1 0.03 -0.02 0.02 0.10 -0.06 0.04 -0.02 0.01 -0.01 7 1 0.00 -0.09 -0.05 0.00 -0.04 -0.02 0.00 0.02 0.01 8 1 0.00 0.01 -0.04 0.01 0.02 -0.08 0.00 0.00 0.01 9 1 -0.08 0.84 0.46 0.00 -0.03 -0.01 0.01 -0.07 -0.04 10 1 -0.02 -0.05 0.18 0.00 0.00 0.01 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 -0.07 -0.05 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 13 1 0.01 -0.03 -0.02 0.02 -0.07 -0.05 0.02 -0.07 -0.05 14 1 0.01 0.01 0.00 -0.13 -0.08 -0.01 -0.05 -0.02 0.00 15 1 -0.01 -0.01 0.03 -0.01 -0.01 0.05 -0.01 -0.01 0.04 16 1 0.01 0.01 0.00 0.76 0.56 0.14 -0.07 -0.05 -0.01 17 1 0.00 0.00 0.00 0.02 0.04 -0.11 0.00 -0.01 0.01 18 1 0.09 -0.07 0.07 0.03 -0.02 0.02 0.56 -0.41 0.41 19 1 -0.02 0.04 0.03 0.02 -0.04 -0.03 0.21 -0.33 -0.33 20 1 -0.03 -0.03 -0.02 0.01 0.01 0.01 -0.02 -0.03 -0.01 21 1 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.06 0.09 0.09 22 1 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.12 0.09 -0.09 55 56 57 A A A Frequencies -- 3191.3013 3195.6157 3197.5239 Red. masses -- 1.1016 1.1013 1.1012 Frc consts -- 6.6104 6.6264 6.6333 IR Inten -- 23.8522 16.4505 41.6439 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.06 0.00 -0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 7 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 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.04 0.07 -0.02 0.02 -0.03 0.01 6 1 0.01 -0.01 0.00 0.51 -0.33 0.20 -0.25 0.16 -0.10 7 1 0.00 -0.01 0.00 0.01 -0.48 -0.28 0.00 0.21 0.12 8 1 0.00 0.00 0.01 -0.03 -0.04 0.27 0.02 0.03 -0.17 9 1 0.00 -0.01 0.00 0.01 -0.07 -0.04 0.00 0.03 0.02 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 -0.02 -0.06 -0.05 13 1 -0.01 0.04 0.03 -0.05 0.26 0.18 -0.11 0.54 0.37 14 1 0.03 0.02 0.00 0.23 0.14 0.01 0.41 0.23 0.02 15 1 0.00 0.00 0.01 -0.03 -0.03 0.09 -0.09 -0.10 0.27 16 1 0.02 0.01 0.00 -0.02 -0.02 0.00 0.12 0.09 0.02 17 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.05 0.04 -0.04 0.03 -0.02 0.02 0.04 -0.03 0.03 19 1 0.02 -0.03 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.52 -0.49 -0.27 0.02 0.02 0.01 0.02 0.02 0.01 21 1 0.22 -0.29 -0.28 -0.04 0.06 0.06 -0.05 0.06 0.06 22 1 -0.30 0.24 -0.22 -0.04 0.03 -0.03 -0.04 0.03 -0.03 58 59 60 A A A Frequencies -- 3203.3173 3210.2812 3214.2468 Red. masses -- 1.1033 1.1039 1.1038 Frc consts -- 6.6701 6.7030 6.7192 IR Inten -- 30.1256 27.0442 23.7171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 7 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 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.09 6 1 0.02 -0.02 0.01 0.04 -0.02 0.01 0.12 -0.09 0.03 7 1 0.00 -0.03 -0.01 0.00 0.04 0.02 -0.02 0.51 0.27 8 1 0.00 0.00 0.02 -0.01 -0.02 0.11 -0.08 -0.15 0.76 9 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.07 0.04 10 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.05 11 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 12 6 0.01 0.00 -0.02 0.06 0.03 -0.06 -0.01 -0.01 0.01 13 1 -0.02 0.10 0.06 -0.01 0.12 0.07 0.00 0.01 0.01 14 1 -0.02 -0.02 0.00 -0.51 -0.31 -0.05 0.08 0.05 0.01 15 1 -0.05 -0.05 0.15 -0.20 -0.21 0.68 0.02 0.02 -0.07 16 1 0.00 0.00 0.00 -0.08 -0.06 -0.02 0.08 0.05 0.01 17 1 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.00 0.00 -0.01 18 1 0.12 -0.09 0.09 -0.07 0.05 -0.05 0.01 0.00 0.00 19 1 0.06 -0.09 -0.09 -0.02 0.02 0.02 0.00 0.00 0.00 20 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.30 -0.42 -0.42 -0.04 0.06 0.06 0.00 0.00 0.00 22 1 0.46 -0.34 0.35 -0.07 0.05 -0.05 0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 101.12045 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 629.998687 887.014880 1319.574655 X 0.999996 0.002801 0.000527 Y -0.002799 0.999988 -0.003977 Z -0.000538 0.003975 0.999992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13748 0.09765 0.06564 Rotational constants (GHZ): 2.86467 2.03462 1.36767 Zero-point vibrational energy 556419.1 (Joules/Mol) 132.98735 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.74 132.48 178.65 292.17 342.44 (Kelvin) 370.74 409.24 474.36 509.79 629.81 704.20 787.69 1098.42 1158.69 1189.60 1214.12 1358.80 1382.76 1514.05 1594.20 1615.18 1628.59 1645.22 1664.14 1728.80 1830.86 1850.00 1939.79 1954.26 2012.95 2038.09 2062.08 2083.62 2101.80 2114.76 2117.53 2224.68 2232.91 2237.60 2241.43 2248.19 2250.53 2260.20 2267.83 2283.96 4326.47 4331.56 4469.68 4470.48 4474.89 4476.99 4502.90 4534.27 4546.16 4591.57 4597.77 4600.52 4608.85 4618.87 4624.58 Zero-point correction= 0.211929 (Hartree/Particle) Thermal correction to Energy= 0.221092 Thermal correction to Enthalpy= 0.222036 Thermal correction to Gibbs Free Energy= 0.178255 Sum of electronic and zero-point Energies= -291.115742 Sum of electronic and thermal Energies= -291.106579 Sum of electronic and thermal Enthalpies= -291.105635 Sum of electronic and thermal Free Energies= -291.149416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 138.737 32.828 92.144 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.751 Rotational 0.889 2.981 28.091 Vibrational 136.960 26.866 24.302 Vibration 1 0.597 1.972 4.359 Vibration 2 0.602 1.955 3.615 Vibration 3 0.610 1.929 3.034 Vibration 4 0.639 1.836 2.105 Vibration 5 0.656 1.782 1.818 Vibration 6 0.667 1.750 1.677 Vibration 7 0.683 1.703 1.507 Vibration 8 0.712 1.616 1.262 Vibration 9 0.730 1.566 1.147 Vibration 10 0.798 1.388 0.834 Vibration 11 0.845 1.273 0.685 Vibration 12 0.903 1.145 0.549 Q Log10(Q) Ln(Q) Total Bot 0.101983D-81 -81.991473 -188.792344 Total V=0 0.308189D+16 15.488817 35.664320 Vib (Bot) 0.830070D-95 -95.080885 -218.931829 Vib (Bot) 1 0.327298D+01 0.514943 1.185701 Vib (Bot) 2 0.223219D+01 0.348731 0.802983 Vib (Bot) 3 0.164416D+01 0.215945 0.497232 Vib (Bot) 4 0.980737D+00 -0.008447 -0.019451 Vib (Bot) 5 0.824574D+00 -0.083770 -0.192888 Vib (Bot) 6 0.754638D+00 -0.122261 -0.281517 Vib (Bot) 7 0.674353D+00 -0.171113 -0.394002 Vib (Bot) 8 0.566833D+00 -0.246545 -0.567691 Vib (Bot) 9 0.519244D+00 -0.284628 -0.655381 Vib (Bot) 10 0.395626D+00 -0.402716 -0.927287 Vib (Bot) 11 0.338925D+00 -0.469896 -1.081976 Vib (Bot) 12 0.287343D+00 -0.541600 -1.247080 Vib (V=0) 0.250845D+03 2.399405 5.524834 Vib (V=0) 1 0.381095D+01 0.581033 1.337879 Vib (V=0) 2 0.278750D+01 0.445215 1.025146 Vib (V=0) 3 0.221851D+01 0.346061 0.796835 Vib (V=0) 4 0.160084D+01 0.204348 0.470528 Vib (V=0) 5 0.146432D+01 0.165637 0.381394 Vib (V=0) 6 0.140525D+01 0.147754 0.340216 Vib (V=0) 7 0.133949D+01 0.126941 0.292292 Vib (V=0) 8 0.125584D+01 0.098936 0.227808 Vib (V=0) 9 0.122084D+01 0.086660 0.199541 Vib (V=0) 10 0.113759D+01 0.055985 0.128911 Vib (V=0) 11 0.110404D+01 0.042987 0.098981 Vib (V=0) 12 0.107669D+01 0.032089 0.073887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.399681D+08 7.601714 17.503593 Rotational 0.307396D+06 5.487699 12.635893 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000121 0.000008472 0.000001325 2 6 0.000042418 -0.000017041 0.000017058 3 7 -0.000040322 0.000011560 -0.000034746 4 6 -0.000012043 0.000000182 0.000012403 5 6 -0.000004004 -0.000006922 0.000002672 6 1 0.000001114 0.000004230 -0.000001204 7 1 -0.000002114 -0.000000979 -0.000002249 8 1 -0.000002895 0.000001741 -0.000002558 9 1 0.000000794 -0.000004123 0.000000402 10 1 0.000000585 0.000003067 -0.000003835 11 6 0.000036413 -0.000007567 0.000040593 12 6 -0.000014649 0.000009572 -0.000009355 13 1 -0.000003499 -0.000004666 0.000000599 14 1 -0.000008010 -0.000002437 -0.000002838 15 1 0.000010801 -0.000001966 -0.000002824 16 1 0.000001471 0.000011468 -0.000004239 17 1 -0.000004703 -0.000015491 -0.000006030 18 1 0.000003495 0.000010406 0.000000444 19 1 -0.000000719 -0.000001970 -0.000004933 20 1 -0.000005450 -0.000004225 0.000002430 21 1 0.000001145 0.000006095 -0.000002911 22 1 0.000000293 0.000000594 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042418 RMS 0.000012461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041750 RMS 0.000007122 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 --- 0.00127 0.00246 0.00288 0.00378 0.00573 Eigenvalues --- 0.00804 0.02238 0.04575 0.04743 0.04749 Eigenvalues --- 0.04770 0.04833 0.04914 0.04972 0.05010 Eigenvalues --- 0.05035 0.05170 0.05427 0.05549 0.08775 Eigenvalues --- 0.08828 0.09212 0.12011 0.12147 0.12415 Eigenvalues --- 0.12936 0.13173 0.13208 0.14329 0.14479 Eigenvalues --- 0.14718 0.16755 0.16908 0.17059 0.20132 Eigenvalues --- 0.20984 0.24340 0.26178 0.27316 0.29596 Eigenvalues --- 0.31310 0.31940 0.32141 0.32243 0.34343 Eigenvalues --- 0.34765 0.34824 0.35160 0.35343 0.35398 Eigenvalues --- 0.35498 0.35607 0.35734 0.35819 0.36045 Eigenvalues --- 0.36137 0.36214 0.38123 0.39234 0.39828 Angle between quadratic step and forces= 68.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039563 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89398 0.00001 0.00000 0.00004 0.00004 2.89402 R2 2.06867 0.00001 0.00000 0.00002 0.00002 2.06869 R3 2.06598 0.00001 0.00000 0.00001 0.00001 2.06600 R4 2.06648 0.00000 0.00000 0.00001 0.00001 2.06648 R5 2.77107 -0.00004 0.00000 -0.00015 -0.00015 2.77092 R6 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 R7 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R8 2.76910 -0.00002 0.00000 -0.00006 -0.00006 2.76904 R9 2.76555 -0.00001 0.00000 -0.00001 -0.00001 2.76555 R10 2.88128 -0.00001 0.00000 -0.00002 -0.00002 2.88126 R11 2.07103 0.00000 0.00000 0.00001 0.00001 2.07104 R12 2.08876 0.00000 0.00000 0.00002 0.00002 2.08878 R13 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 R14 2.06461 0.00000 0.00000 -0.00001 -0.00001 2.06460 R15 2.06421 0.00000 0.00000 -0.00001 -0.00001 2.06420 R16 2.87823 0.00000 0.00000 0.00000 0.00000 2.87823 R17 2.06695 0.00000 0.00000 0.00000 0.00000 2.06695 R18 2.08978 0.00000 0.00000 0.00000 0.00000 2.08978 R19 2.06764 0.00000 0.00000 -0.00002 -0.00002 2.06763 R20 2.06481 0.00001 0.00000 0.00001 0.00001 2.06482 R21 2.06538 0.00000 0.00000 0.00000 0.00000 2.06539 A1 1.91932 -0.00001 0.00000 -0.00006 -0.00006 1.91926 A2 1.95053 0.00001 0.00000 0.00004 0.00004 1.95056 A3 1.94536 0.00000 0.00000 0.00001 0.00001 1.94536 A4 1.87840 0.00000 0.00000 0.00002 0.00002 1.87842 A5 1.88177 0.00000 0.00000 0.00002 0.00002 1.88179 A6 1.88582 0.00000 0.00000 -0.00002 -0.00002 1.88580 A7 2.03709 0.00000 0.00000 0.00002 0.00002 2.03711 A8 1.91141 0.00000 0.00000 -0.00008 -0.00008 1.91132 A9 1.90826 0.00000 0.00000 -0.00002 -0.00002 1.90823 A10 1.88649 -0.00001 0.00000 -0.00002 -0.00002 1.88647 A11 1.86073 0.00000 0.00000 0.00007 0.00007 1.86080 A12 1.85060 0.00000 0.00000 0.00005 0.00005 1.85065 A13 1.95650 0.00000 0.00000 0.00003 0.00003 1.95653 A14 1.98169 0.00000 0.00000 0.00005 0.00005 1.98174 A15 1.94149 0.00001 0.00000 0.00002 0.00002 1.94151 A16 1.95817 -0.00001 0.00000 -0.00002 -0.00002 1.95814 A17 1.87438 0.00000 0.00000 0.00004 0.00004 1.87442 A18 1.95771 0.00000 0.00000 -0.00001 -0.00001 1.95770 A19 1.89228 0.00000 0.00000 -0.00002 -0.00002 1.89226 A20 1.91686 0.00000 0.00000 0.00002 0.00002 1.91688 A21 1.86018 0.00000 0.00000 0.00000 0.00000 1.86018 A22 1.92404 0.00000 0.00000 0.00003 0.00003 1.92407 A23 1.95818 0.00000 0.00000 -0.00004 -0.00004 1.95813 A24 1.91482 0.00000 0.00000 -0.00002 -0.00002 1.91480 A25 1.87640 0.00000 0.00000 -0.00001 -0.00001 1.87639 A26 1.89964 0.00000 0.00000 0.00004 0.00004 1.89968 A27 1.88936 0.00000 0.00000 0.00000 0.00000 1.88936 A28 1.97005 -0.00002 0.00000 -0.00004 -0.00004 1.97001 A29 1.86964 0.00002 0.00000 0.00017 0.00017 1.86981 A30 1.95795 -0.00001 0.00000 -0.00021 -0.00021 1.95774 A31 1.89031 0.00001 0.00000 0.00009 0.00009 1.89041 A32 1.91758 0.00001 0.00000 -0.00001 -0.00001 1.91757 A33 1.85265 0.00000 0.00000 0.00001 0.00001 1.85266 A34 1.91906 0.00001 0.00000 0.00004 0.00004 1.91911 A35 1.96077 0.00000 0.00000 0.00001 0.00001 1.96078 A36 1.91788 -0.00002 0.00000 -0.00010 -0.00010 1.91778 A37 1.87536 0.00000 0.00000 0.00002 0.00002 1.87539 A38 1.89563 0.00000 0.00000 -0.00002 -0.00002 1.89561 A39 1.89355 0.00001 0.00000 0.00004 0.00004 1.89359 D1 3.10370 0.00001 0.00000 0.00016 0.00016 3.10386 D2 -1.02973 0.00000 0.00000 0.00008 0.00008 -1.02965 D3 0.99097 0.00000 0.00000 0.00007 0.00007 0.99104 D4 -1.09445 0.00001 0.00000 0.00017 0.00017 -1.09429 D5 1.05531 0.00000 0.00000 0.00008 0.00008 1.05539 D6 3.07600 0.00000 0.00000 0.00008 0.00008 3.07608 D7 1.01776 0.00001 0.00000 0.00017 0.00017 1.01793 D8 -3.11566 0.00000 0.00000 0.00009 0.00009 -3.11557 D9 -1.09497 0.00000 0.00000 0.00008 0.00008 -1.09488 D10 -1.15606 -0.00001 0.00000 -0.00041 -0.00041 -1.15646 D11 1.06249 0.00000 0.00000 -0.00031 -0.00031 1.06218 D12 2.96457 0.00000 0.00000 -0.00029 -0.00029 2.96428 D13 -1.10007 0.00000 0.00000 -0.00020 -0.00020 -1.10027 D14 0.98158 0.00000 0.00000 -0.00037 -0.00037 0.98121 D15 -3.08306 0.00000 0.00000 -0.00028 -0.00028 -3.08334 D16 -2.68342 0.00000 0.00000 0.00018 0.00018 -2.68324 D17 -0.60578 0.00000 0.00000 0.00017 0.00017 -0.60561 D18 1.43239 0.00000 0.00000 0.00019 0.00019 1.43258 D19 1.35981 0.00000 0.00000 0.00007 0.00007 1.35988 D20 -2.84574 0.00000 0.00000 0.00006 0.00006 -2.84568 D21 -0.80757 0.00000 0.00000 0.00008 0.00008 -0.80749 D22 1.05598 -0.00001 0.00000 -0.00052 -0.00052 1.05546 D23 3.13509 0.00000 0.00000 -0.00032 -0.00032 3.13477 D24 -1.12181 0.00000 0.00000 -0.00031 -0.00031 -1.12212 D25 -3.00084 -0.00001 0.00000 -0.00043 -0.00043 -3.00127 D26 -0.92173 0.00000 0.00000 -0.00022 -0.00022 -0.92195 D27 1.10456 0.00000 0.00000 -0.00022 -0.00022 1.10435 D28 3.05845 0.00000 0.00000 0.00040 0.00040 3.05885 D29 -1.13407 0.00000 0.00000 0.00037 0.00037 -1.13370 D30 0.96668 0.00000 0.00000 0.00034 0.00034 0.96702 D31 0.99136 0.00000 0.00000 0.00038 0.00038 0.99174 D32 3.08202 0.00000 0.00000 0.00036 0.00036 3.08238 D33 -1.10041 0.00000 0.00000 0.00032 0.00032 -1.10009 D34 -1.03482 0.00000 0.00000 0.00038 0.00038 -1.03443 D35 1.05585 0.00000 0.00000 0.00036 0.00036 1.05620 D36 -3.12659 0.00000 0.00000 0.00032 0.00032 -3.12626 D37 2.96653 0.00001 0.00000 0.00043 0.00043 2.96695 D38 -1.22899 0.00002 0.00000 0.00050 0.00050 -1.22850 D39 0.88089 0.00001 0.00000 0.00048 0.00048 0.88137 D40 0.89943 0.00000 0.00000 0.00018 0.00018 0.89961 D41 2.98710 0.00000 0.00000 0.00025 0.00025 2.98735 D42 -1.18620 0.00000 0.00000 0.00023 0.00023 -1.18597 D43 -1.11705 -0.00001 0.00000 0.00011 0.00011 -1.11693 D44 0.97062 -0.00001 0.00000 0.00018 0.00018 0.97080 D45 3.08050 -0.00001 0.00000 0.00017 0.00017 3.08067 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.570159D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0947 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4664 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0961 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4653 -DE/DX = 0.0 ! ! R9 R(3,11) 1.4635 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5247 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0959 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1053 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0947 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0925 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0923 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5231 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0938 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1059 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0926 -DE/DX = 0.0 ! ! R21 R(12,15) 1.093 -DE/DX = 0.0 ! ! A1 A(2,1,20) 109.9691 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.757 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4607 -DE/DX = 0.0 ! ! A4 A(20,1,21) 107.6246 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.8175 -DE/DX = 0.0 ! ! A6 A(21,1,22) 108.0496 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7168 -DE/DX = 0.0 ! ! A8 A(1,2,18) 109.5155 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.3351 -DE/DX = 0.0 ! ! A10 A(3,2,18) 108.088 -DE/DX = 0.0 ! ! A11 A(3,2,19) 106.6119 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.0316 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.0994 -DE/DX = 0.0 ! ! A14 A(2,3,11) 113.5424 -DE/DX = 0.0 ! ! A15 A(4,3,11) 111.239 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.1946 -DE/DX = 0.0 ! ! A17 A(3,4,9) 107.3941 -DE/DX = 0.0 ! ! A18 A(3,4,10) 112.1686 -DE/DX = 0.0 ! ! A19 A(5,4,9) 108.4195 -DE/DX = 0.0 ! ! A20 A(5,4,10) 109.828 -DE/DX = 0.0 ! ! A21 A(9,4,10) 106.5802 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.2395 -DE/DX = 0.0 ! ! A23 A(4,5,7) 112.1952 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.7111 -DE/DX = 0.0 ! ! A25 A(6,5,7) 107.5098 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.8415 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.2524 -DE/DX = 0.0 ! ! A28 A(3,11,12) 112.8756 -DE/DX = 0.0 ! ! A29 A(3,11,16) 107.1222 -DE/DX = 0.0 ! ! A30 A(3,11,17) 112.182 -DE/DX = 0.0 ! ! A31 A(12,11,16) 108.307 -DE/DX = 0.0 ! ! A32 A(12,11,17) 109.869 -DE/DX = 0.0 ! ! A33 A(16,11,17) 106.1491 -DE/DX = 0.0 ! ! A34 A(11,12,13) 109.9542 -DE/DX = 0.0 ! ! A35 A(11,12,14) 112.3437 -DE/DX = 0.0 ! ! A36 A(11,12,15) 109.8866 -DE/DX = 0.0 ! ! A37 A(13,12,14) 107.4505 -DE/DX = 0.0 ! ! A38 A(13,12,15) 108.6116 -DE/DX = 0.0 ! ! A39 A(14,12,15) 108.4923 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 177.8286 -DE/DX = 0.0 ! ! D2 D(20,1,2,18) -58.9991 -DE/DX = 0.0 ! ! D3 D(20,1,2,19) 56.7782 -DE/DX = 0.0 ! ! D4 D(21,1,2,3) -62.7075 -DE/DX = 0.0 ! ! D5 D(21,1,2,18) 60.4648 -DE/DX = 0.0 ! ! D6 D(21,1,2,19) 176.2421 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 58.3134 -DE/DX = 0.0 ! ! D8 D(22,1,2,18) -178.5144 -DE/DX = 0.0 ! ! D9 D(22,1,2,19) -62.737 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -66.2371 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 60.8762 -DE/DX = 0.0 ! ! D12 D(18,2,3,4) 169.8574 -DE/DX = 0.0 ! ! D13 D(18,2,3,11) -63.0293 -DE/DX = 0.0 ! ! D14 D(19,2,3,4) 56.2403 -DE/DX = 0.0 ! ! D15 D(19,2,3,11) -176.6464 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -153.7485 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -34.7087 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 82.0699 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 77.9114 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) -163.0487 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -46.2701 -DE/DX = 0.0 ! ! D22 D(2,3,11,12) 60.503 -DE/DX = 0.0 ! ! D23 D(2,3,11,16) 179.6275 -DE/DX = 0.0 ! ! D24 D(2,3,11,17) -64.2747 -DE/DX = 0.0 ! ! D25 D(4,3,11,12) -171.9356 -DE/DX = 0.0 ! ! D26 D(4,3,11,16) -52.8111 -DE/DX = 0.0 ! ! D27 D(4,3,11,17) 63.2867 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 175.2365 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) -64.9775 -DE/DX = 0.0 ! ! D30 D(3,4,5,8) 55.3867 -DE/DX = 0.0 ! ! D31 D(9,4,5,6) 56.8008 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 176.5869 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -63.0489 -DE/DX = 0.0 ! ! D34 D(10,4,5,6) -59.2906 -DE/DX = 0.0 ! ! D35 D(10,4,5,7) 60.4955 -DE/DX = 0.0 ! ! D36 D(10,4,5,8) -179.1403 -DE/DX = 0.0 ! ! D37 D(3,11,12,13) 169.9694 -DE/DX = 0.0 ! ! D38 D(3,11,12,14) -70.4162 -DE/DX = 0.0 ! ! D39 D(3,11,12,15) 50.471 -DE/DX = 0.0 ! ! D40 D(16,11,12,13) 51.5338 -DE/DX = 0.0 ! ! D41 D(16,11,12,14) 171.1482 -DE/DX = 0.0 ! ! D42 D(16,11,12,15) -67.9645 -DE/DX = 0.0 ! ! D43 D(17,11,12,13) -64.002 -DE/DX = 0.0 ! ! D44 D(17,11,12,14) 55.6124 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 2404 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 18:18:58 2019.