Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417779/Gau-29367.inp" -scrdir="/scratch/webmo-13362/417779/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29368. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C9H14N(+1) (R)-protonated ethylmethylphenylamine ------------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 3 A12 4 D11 0 C 14 B14 2 A13 3 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 H 14 B18 2 A17 3 D16 0 H 14 B19 2 A18 3 D17 0 H 2 B20 3 A19 4 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 H 1 B23 2 A22 3 D21 0 Variables: B1 1.52119 B2 1.40724 B3 1.34946 B4 1.34291 B5 1.34004 B6 1.3394 B7 1.35114 B8 1.10362 B9 1.10437 B10 1.10371 B11 1.104 B12 1.10062 B13 1.52271 B14 1.53724 B15 1.11464 B16 1.1147 B17 1.11238 B18 1.11531 B19 1.11687 B20 1.11891 B21 1.11383 B22 1.11477 B23 1.1145 A1 110.56261 A2 124.33351 A3 122.47829 A4 120.30523 A5 118.81442 A6 115.60292 A7 120.1236 A8 120.27163 A9 120.62506 A10 119.52904 A11 115.98599 A12 117.89917 A13 110.63427 A14 110.19433 A15 111.18577 A16 113.85196 A17 111.1249 A18 109.46617 A19 106.24463 A20 112.55043 A21 110.7525 A22 110.01115 D1 113.70484 D2 -179.36748 D3 0.3182 D4 0.02091 D5 -0.62091 D6 179.88098 D7 179.66 D8 179.71652 D9 -179.42501 D10 -178.74441 D11 -13.57816 D12 -66.60399 D13 178.02777 D14 -63.48075 D15 57.78496 D16 59.08172 D17 175.60048 D18 -131.46374 D19 55.09722 D20 174.45274 D21 -65.93222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5212 estimate D2E/DX2 ! ! R2 R(1,22) 1.1138 estimate D2E/DX2 ! ! R3 R(1,23) 1.1148 estimate D2E/DX2 ! ! R4 R(1,24) 1.1145 estimate D2E/DX2 ! ! R5 R(2,3) 1.4072 estimate D2E/DX2 ! ! R6 R(2,14) 1.5227 estimate D2E/DX2 ! ! R7 R(2,21) 1.1189 estimate D2E/DX2 ! ! R8 R(3,4) 1.3495 estimate D2E/DX2 ! ! R9 R(3,8) 1.3511 estimate D2E/DX2 ! ! R10 R(4,5) 1.3429 estimate D2E/DX2 ! ! R11 R(4,13) 1.1006 estimate D2E/DX2 ! ! R12 R(5,6) 1.34 estimate D2E/DX2 ! ! R13 R(5,12) 1.104 estimate D2E/DX2 ! ! R14 R(6,7) 1.3394 estimate D2E/DX2 ! ! R15 R(6,11) 1.1037 estimate D2E/DX2 ! ! R16 R(7,8) 1.3422 estimate D2E/DX2 ! ! R17 R(7,10) 1.1044 estimate D2E/DX2 ! ! R18 R(8,9) 1.1036 estimate D2E/DX2 ! ! R19 R(14,15) 1.5372 estimate D2E/DX2 ! ! R20 R(14,19) 1.1153 estimate D2E/DX2 ! ! R21 R(14,20) 1.1169 estimate D2E/DX2 ! ! R22 R(15,16) 1.1146 estimate D2E/DX2 ! ! R23 R(15,17) 1.1147 estimate D2E/DX2 ! ! R24 R(15,18) 1.1124 estimate D2E/DX2 ! ! A1 A(2,1,22) 112.5504 estimate D2E/DX2 ! ! A2 A(2,1,23) 110.7525 estimate D2E/DX2 ! ! A3 A(2,1,24) 110.0111 estimate D2E/DX2 ! ! A4 A(22,1,23) 106.7075 estimate D2E/DX2 ! ! A5 A(22,1,24) 108.4267 estimate D2E/DX2 ! ! A6 A(23,1,24) 108.2374 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5626 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.6877 estimate D2E/DX2 ! ! A9 A(1,2,21) 106.2151 estimate D2E/DX2 ! ! A10 A(3,2,14) 117.8992 estimate D2E/DX2 ! ! A11 A(3,2,21) 106.2446 estimate D2E/DX2 ! ! A12 A(14,2,21) 105.4234 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.3335 estimate D2E/DX2 ! ! A14 A(2,3,8) 120.0518 estimate D2E/DX2 ! ! A15 A(4,3,8) 115.6029 estimate D2E/DX2 ! ! A16 A(3,4,5) 122.4783 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.5289 estimate D2E/DX2 ! ! A18 A(5,4,13) 115.986 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.3052 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.1634 estimate D2E/DX2 ! ! A21 A(6,5,12) 119.529 estimate D2E/DX2 ! ! A22 A(5,6,7) 118.8144 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.6251 estimate D2E/DX2 ! ! A24 A(7,6,11) 120.5598 estimate D2E/DX2 ! ! A25 A(6,7,8) 119.9746 estimate D2E/DX2 ! ! A26 A(6,7,10) 119.7537 estimate D2E/DX2 ! ! A27 A(8,7,10) 120.2716 estimate D2E/DX2 ! ! A28 A(3,8,7) 122.8215 estimate D2E/DX2 ! ! A29 A(3,8,9) 120.1236 estimate D2E/DX2 ! ! A30 A(7,8,9) 117.051 estimate D2E/DX2 ! ! A31 A(2,14,15) 110.6343 estimate D2E/DX2 ! ! A32 A(2,14,19) 111.1249 estimate D2E/DX2 ! ! A33 A(2,14,20) 109.4662 estimate D2E/DX2 ! ! A34 A(15,14,19) 112.4715 estimate D2E/DX2 ! ! A35 A(15,14,20) 107.0988 estimate D2E/DX2 ! ! A36 A(19,14,20) 105.8175 estimate D2E/DX2 ! ! A37 A(14,15,16) 110.1943 estimate D2E/DX2 ! ! A38 A(14,15,17) 111.1858 estimate D2E/DX2 ! ! A39 A(14,15,18) 113.852 estimate D2E/DX2 ! ! A40 A(16,15,17) 107.0191 estimate D2E/DX2 ! ! A41 A(16,15,18) 107.022 estimate D2E/DX2 ! ! A42 A(17,15,18) 107.2451 estimate D2E/DX2 ! ! D1 D(22,1,2,3) 55.0972 estimate D2E/DX2 ! ! D2 D(22,1,2,14) -173.2197 estimate D2E/DX2 ! ! D3 D(22,1,2,21) -59.7528 estimate D2E/DX2 ! ! D4 D(23,1,2,3) 174.4527 estimate D2E/DX2 ! ! D5 D(23,1,2,14) -53.8641 estimate D2E/DX2 ! ! D6 D(23,1,2,21) 59.6027 estimate D2E/DX2 ! ! D7 D(24,1,2,3) -65.9322 estimate D2E/DX2 ! ! D8 D(24,1,2,14) 65.7509 estimate D2E/DX2 ! ! D9 D(24,1,2,21) 179.2178 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 113.7048 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -64.9892 estimate D2E/DX2 ! ! D12 D(14,2,3,4) -13.5782 estimate D2E/DX2 ! ! D13 D(14,2,3,8) 167.7278 estimate D2E/DX2 ! ! D14 D(21,2,3,4) -131.4637 estimate D2E/DX2 ! ! D15 D(21,2,3,8) 49.8422 estimate D2E/DX2 ! ! D16 D(1,2,14,15) 165.6951 estimate D2E/DX2 ! ! D17 D(1,2,14,19) -68.6192 estimate D2E/DX2 ! ! D18 D(1,2,14,20) 47.8995 estimate D2E/DX2 ! ! D19 D(3,2,14,15) -66.604 estimate D2E/DX2 ! ! D20 D(3,2,14,19) 59.0817 estimate D2E/DX2 ! ! D21 D(3,2,14,20) 175.6005 estimate D2E/DX2 ! ! D22 D(21,2,14,15) 51.7177 estimate D2E/DX2 ! ! D23 D(21,2,14,19) 177.4034 estimate D2E/DX2 ! ! D24 D(21,2,14,20) -66.0778 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -179.3675 estimate D2E/DX2 ! ! D26 D(2,3,4,13) -0.356 estimate D2E/DX2 ! ! D27 D(8,3,4,5) -0.6209 estimate D2E/DX2 ! ! D28 D(8,3,4,13) 178.3905 estimate D2E/DX2 ! ! D29 D(2,3,8,7) 179.432 estimate D2E/DX2 ! ! D30 D(2,3,8,9) -1.3148 estimate D2E/DX2 ! ! D31 D(4,3,8,7) 0.6278 estimate D2E/DX2 ! ! D32 D(4,3,8,9) 179.881 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 0.3182 estimate D2E/DX2 ! ! D34 D(3,4,5,12) 179.7606 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -178.7444 estimate D2E/DX2 ! ! D36 D(13,4,5,12) 0.698 estimate D2E/DX2 ! ! D37 D(4,5,6,7) 0.0209 estimate D2E/DX2 ! ! D38 D(4,5,6,11) 179.7165 estimate D2E/DX2 ! ! D39 D(12,5,6,7) -179.425 estimate D2E/DX2 ! ! D40 D(12,5,6,11) 0.2706 estimate D2E/DX2 ! ! D41 D(5,6,7,8) -0.0165 estimate D2E/DX2 ! ! D42 D(5,6,7,10) 179.9953 estimate D2E/DX2 ! ! D43 D(11,6,7,8) -179.7123 estimate D2E/DX2 ! ! D44 D(11,6,7,10) 0.2995 estimate D2E/DX2 ! ! D45 D(6,7,8,3) -0.3282 estimate D2E/DX2 ! ! D46 D(6,7,8,9) -179.6029 estimate D2E/DX2 ! ! D47 D(10,7,8,3) 179.66 estimate D2E/DX2 ! ! D48 D(10,7,8,9) 0.3853 estimate D2E/DX2 ! ! D49 D(2,14,15,16) 178.0278 estimate D2E/DX2 ! ! D50 D(2,14,15,17) -63.4807 estimate D2E/DX2 ! ! D51 D(2,14,15,18) 57.785 estimate D2E/DX2 ! ! D52 D(19,14,15,16) 53.1025 estimate D2E/DX2 ! ! D53 D(19,14,15,17) 171.594 estimate D2E/DX2 ! ! D54 D(19,14,15,18) -67.1403 estimate D2E/DX2 ! ! D55 D(20,14,15,16) -62.737 estimate D2E/DX2 ! ! D56 D(20,14,15,17) 55.7545 estimate D2E/DX2 ! ! D57 D(20,14,15,18) 177.0202 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 133 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.521186 3 6 0 1.317587 0.000000 2.015453 4 6 0 1.872857 1.020326 2.702230 5 6 0 3.139652 0.985582 3.146563 6 6 0 3.909905 -0.085259 2.910501 7 6 0 3.393096 -1.113912 2.225820 8 6 0 2.124772 -1.059841 1.790153 9 1 0 1.746250 -1.936654 1.237072 10 1 0 4.014125 -2.004180 2.022426 11 1 0 4.953206 -0.117489 3.269209 12 1 0 3.556612 1.844082 3.701491 13 1 0 1.311523 1.942307 2.917217 14 6 0 -0.953420 1.070730 2.034174 15 6 0 -1.245771 0.864535 3.529207 16 1 0 -1.915529 1.672259 3.905282 17 1 0 -1.769630 -0.103103 3.707528 18 1 0 -0.336732 0.870439 4.170299 19 1 0 -0.566572 2.093040 1.812486 20 1 0 -1.928143 0.990496 1.494852 21 1 0 -0.451510 -0.974921 1.833634 22 1 0 0.588589 -0.843636 -0.427150 23 1 0 -1.037557 -0.100769 -0.394997 24 1 0 0.427070 0.956170 -0.381384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.521186 0.000000 3 C 2.407922 1.407244 0.000000 4 C 3.442485 2.437934 1.349463 0.000000 5 C 4.552982 3.670236 2.360233 1.342910 0.000000 6 C 4.875002 4.150280 2.743810 2.327072 1.340044 7 C 4.208109 3.640112 2.364908 2.663281 2.306485 8 C 2.973645 2.389615 1.351136 2.285266 2.655858 9 H 2.886237 2.623116 2.130788 3.302491 3.758615 10 H 4.921397 4.514552 3.359777 3.767599 3.311656 11 H 5.935973 5.253916 3.847522 3.332362 2.126214 12 H 5.454462 4.561125 3.355085 2.124177 1.104003 13 H 3.742032 2.727921 2.141441 1.100620 2.076048 14 C 2.488642 1.522705 2.510834 2.904596 4.242393 15 C 3.841181 2.516251 3.099948 3.230170 4.403749 16 H 4.660143 3.485630 4.101335 4.027929 5.157716 17 H 4.109499 2.814660 3.522025 3.942135 5.059739 18 H 4.273459 2.808711 2.852683 2.657062 3.625816 19 H 2.826115 2.187848 2.823486 2.809479 4.091738 20 H 2.633135 2.167835 3.433201 3.988264 5.330170 21 H 2.125216 1.118908 2.028111 3.184046 4.296952 22 H 1.113829 2.203218 2.685045 3.862216 4.756614 23 H 1.114765 2.181384 3.371517 4.395472 5.583178 24 H 1.114497 2.171732 2.729855 3.406331 4.450323 6 7 8 9 10 6 C 0.000000 7 C 1.339405 0.000000 8 C 2.322002 1.342154 0.000000 9 H 3.302943 2.089649 1.103621 0.000000 10 H 2.117025 1.104366 2.124944 2.400958 0.000000 11 H 1.103715 2.124961 3.328013 4.209930 2.448661 12 H 2.114909 3.309693 3.759807 4.862586 4.223471 13 H 3.295855 3.761841 3.308253 4.249496 4.866156 14 C 5.075056 4.868428 3.751552 4.119217 5.842236 15 C 5.278817 5.208854 4.253010 4.696034 6.177898 16 H 6.165561 6.226142 5.316218 5.792428 7.226490 17 H 5.735215 5.465431 4.445001 4.671881 6.317079 18 H 4.531488 4.650835 3.930659 4.563158 5.639748 19 H 5.097988 5.112178 4.145418 4.681739 6.149315 20 H 6.102796 5.768746 4.551615 4.704872 6.675100 21 H 4.579638 3.867056 2.578047 2.472037 4.586601 22 H 4.769296 3.869956 2.706110 2.303150 4.368247 23 H 5.950121 5.246506 3.961694 3.712641 5.914930 24 H 4.904205 4.458706 3.414976 3.567641 5.235355 11 12 13 14 15 11 H 0.000000 12 H 2.446448 0.000000 13 H 4.198632 2.380159 0.000000 14 C 6.150236 4.870155 2.582514 0.000000 15 C 6.281663 4.904291 2.841808 1.537241 0.000000 16 H 7.126521 5.478629 3.385714 2.188272 1.114642 17 H 6.737125 5.671016 3.781772 2.200954 1.114698 18 H 5.456319 4.040531 2.331493 2.232365 1.112378 19 H 6.121800 4.542132 2.184123 1.115309 2.217581 20 H 7.192283 5.973307 3.663946 1.116866 2.149442 21 H 5.657474 5.244112 3.576682 2.115849 2.624770 22 H 5.765434 5.751405 4.412357 3.478607 4.683533 23 H 7.022530 6.455234 4.545668 2.698214 4.046547 24 H 5.913161 5.220372 3.554644 2.784565 4.254353 16 17 18 19 20 16 H 0.000000 17 H 1.792291 0.000000 18 H 1.790460 1.793081 0.000000 19 H 2.525180 3.140315 2.665870 0.000000 20 H 2.505022 2.473261 3.115288 1.780553 0.000000 21 H 3.666421 2.451323 2.979687 3.070191 2.481548 22 H 5.600919 4.817172 4.993076 3.869681 3.659517 23 H 4.733589 4.167331 4.719781 3.147635 2.357017 24 H 4.937212 4.760961 4.616120 2.663244 3.011390 21 22 23 24 21 H 0.000000 22 H 2.492024 0.000000 23 H 2.464627 1.788082 0.000000 24 H 3.067135 1.807618 1.806222 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.444908 1.897101 -0.658146 2 7 0 1.218455 0.613520 0.126166 3 6 0 -0.131746 0.223155 0.056105 4 6 0 -0.570348 -0.892269 -0.563983 5 6 0 -1.870769 -1.222896 -0.618755 6 6 0 -2.793557 -0.433837 -0.051686 7 6 0 -2.394177 0.685062 0.566832 8 6 0 -1.089744 0.997982 0.610589 9 1 0 -0.813936 1.927212 1.138262 10 1 0 -3.141557 1.346696 1.039366 11 1 0 -3.864188 -0.698091 -0.097558 12 1 0 -2.187715 -2.143085 -1.139928 13 1 0 0.123734 -1.579481 -1.071283 14 6 0 2.277467 -0.412862 -0.252863 15 6 0 2.297420 -1.569723 0.759255 16 1 0 3.049995 -2.333787 0.455506 17 1 0 2.587217 -1.211890 1.774403 18 1 0 1.322374 -2.095424 0.860795 19 1 0 2.137682 -0.766197 -1.301447 20 1 0 3.286315 0.065495 -0.224740 21 1 0 1.416746 0.863548 1.198603 22 1 0 0.771484 2.721875 -0.331246 23 1 0 2.489093 2.263415 -0.523265 24 1 0 1.276853 1.714802 -1.744713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3493371 0.9838580 0.7925821 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 537.7365089408 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 2.97D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.869326400 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0088 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.64579 -10.41770 -10.41103 -10.38628 -10.34637 Alpha occ. eigenvalues -- -10.34046 -10.34008 -10.32543 -10.32441 -10.32119 Alpha occ. eigenvalues -- -1.19248 -1.03176 -0.94583 -0.92269 -0.90661 Alpha occ. eigenvalues -- -0.86587 -0.81226 -0.78465 -0.75629 -0.72091 Alpha occ. eigenvalues -- -0.68816 -0.67479 -0.63893 -0.61535 -0.60718 Alpha occ. eigenvalues -- -0.59258 -0.57607 -0.57251 -0.56637 -0.54265 Alpha occ. eigenvalues -- -0.53866 -0.53126 -0.51785 -0.50291 -0.48503 Alpha occ. eigenvalues -- -0.41274 -0.40755 Alpha virt. eigenvalues -- -0.16459 -0.14116 -0.13126 -0.07213 -0.06946 Alpha virt. eigenvalues -- -0.05736 -0.03849 -0.03692 -0.03028 -0.00634 Alpha virt. eigenvalues -- 0.00229 0.00848 0.01668 0.01894 0.03128 Alpha virt. eigenvalues -- 0.03702 0.05595 0.06653 0.08168 0.08691 Alpha virt. eigenvalues -- 0.10093 0.17980 0.18540 0.21431 0.21553 Alpha virt. eigenvalues -- 0.29541 0.30343 0.32010 0.34560 0.37981 Alpha virt. eigenvalues -- 0.38837 0.40343 0.42092 0.43113 0.43753 Alpha virt. eigenvalues -- 0.44190 0.46565 0.46960 0.47576 0.48567 Alpha virt. eigenvalues -- 0.48693 0.49949 0.50194 0.53291 0.54866 Alpha virt. eigenvalues -- 0.55398 0.60953 0.61223 0.63460 0.64251 Alpha virt. eigenvalues -- 0.65354 0.68304 0.69401 0.69824 0.70689 Alpha virt. eigenvalues -- 0.71395 0.72696 0.73307 0.74855 0.75548 Alpha virt. eigenvalues -- 0.77606 0.78256 0.79103 0.81386 0.84808 Alpha virt. eigenvalues -- 0.85994 0.87491 0.90325 0.91470 0.96397 Alpha virt. eigenvalues -- 0.98834 1.02550 1.05872 1.06644 1.10781 Alpha virt. eigenvalues -- 1.11718 1.15619 1.26153 1.27356 1.30082 Alpha virt. eigenvalues -- 1.31834 1.35254 1.36410 1.37306 1.38380 Alpha virt. eigenvalues -- 1.41994 1.47753 1.56459 1.61986 1.63211 Alpha virt. eigenvalues -- 1.65774 1.68580 1.70987 1.72717 1.74433 Alpha virt. eigenvalues -- 1.77047 1.79996 1.82995 1.84312 1.84949 Alpha virt. eigenvalues -- 1.86736 1.87711 1.96676 1.99211 2.02084 Alpha virt. eigenvalues -- 2.03874 2.04810 2.06116 2.08626 2.11406 Alpha virt. eigenvalues -- 2.12384 2.15860 2.17914 2.19215 2.20464 Alpha virt. eigenvalues -- 2.21847 2.28533 2.34783 2.40560 2.41520 Alpha virt. eigenvalues -- 2.46863 2.48750 2.56200 2.61532 2.65379 Alpha virt. eigenvalues -- 2.67928 2.70772 2.74363 2.79308 3.01920 Alpha virt. eigenvalues -- 3.40847 3.87887 3.98170 3.98928 4.02331 Alpha virt. eigenvalues -- 4.04690 4.10887 4.20131 4.22642 4.28540 Alpha virt. eigenvalues -- 4.60336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138355 0.236857 -0.049248 -0.001105 -0.000094 0.000012 2 N 0.236857 7.052797 0.128578 -0.066291 0.006527 0.000295 3 C -0.049248 0.128578 4.739031 0.579611 -0.017652 -0.044902 4 C -0.001105 -0.066291 0.579611 4.905559 0.554391 -0.037385 5 C -0.000094 0.006527 -0.017652 0.554391 4.803616 0.574281 6 C 0.000012 0.000295 -0.044902 -0.037385 0.574281 4.786259 7 C 0.000441 0.004872 -0.020918 -0.057693 -0.025785 0.574111 8 C -0.004441 -0.076479 0.538552 -0.045441 -0.057987 -0.040550 9 H -0.000348 -0.007743 -0.067136 0.005909 0.000662 0.005763 10 H -0.000002 -0.000135 0.004004 0.001248 0.004880 -0.036870 11 H 0.000000 0.000008 0.001403 0.005171 -0.038266 0.359356 12 H 0.000001 -0.000131 0.003925 -0.034079 0.358279 -0.036863 13 H -0.000063 -0.010785 -0.053692 0.353908 -0.031732 0.005692 14 C -0.042498 0.212073 -0.036680 0.002599 0.000247 -0.000006 15 C 0.004009 -0.044657 -0.001743 -0.005695 -0.000125 -0.000005 16 H -0.000075 0.002952 0.000085 0.000051 -0.000001 -0.000000 17 H -0.000007 -0.003510 -0.000616 0.000147 0.000010 -0.000000 18 H 0.000049 -0.004031 0.003663 0.004737 -0.000023 0.000013 19 H -0.001681 -0.028830 -0.004947 0.001968 0.000120 -0.000004 20 H -0.002115 -0.029514 0.004028 0.000252 -0.000007 0.000000 21 H -0.031391 0.293856 -0.037445 0.001794 -0.000051 0.000039 22 H 0.373167 -0.023437 -0.006812 -0.000108 0.000001 -0.000000 23 H 0.361438 -0.026289 0.004883 -0.000075 0.000001 -0.000000 24 H 0.374103 -0.029348 0.001125 0.001576 -0.000034 -0.000005 7 8 9 10 11 12 1 C 0.000441 -0.004441 -0.000348 -0.000002 0.000000 0.000001 2 N 0.004872 -0.076479 -0.007743 -0.000135 0.000008 -0.000131 3 C -0.020918 0.538552 -0.067136 0.004004 0.001403 0.003925 4 C -0.057693 -0.045441 0.005909 0.001248 0.005171 -0.034079 5 C -0.025785 -0.057987 0.000662 0.004880 -0.038266 0.358279 6 C 0.574111 -0.040550 0.005763 -0.036870 0.359356 -0.036863 7 C 4.768427 0.572720 -0.021800 0.357778 -0.038629 0.004872 8 C 0.572720 4.958753 0.352128 -0.033932 0.005373 0.001294 9 H -0.021800 0.352128 0.579985 -0.007329 -0.000210 0.000020 10 H 0.357778 -0.033932 -0.007329 0.533516 -0.005676 -0.000217 11 H -0.038629 0.005373 -0.000210 -0.005676 0.534620 -0.005672 12 H 0.004872 0.001294 0.000020 -0.000217 -0.005672 0.534149 13 H 0.000666 0.005733 -0.000211 0.000020 -0.000210 -0.007352 14 C -0.000017 0.003951 -0.000028 0.000002 -0.000000 0.000000 15 C -0.000003 -0.000223 -0.000004 -0.000000 0.000000 -0.000002 16 H -0.000000 0.000005 0.000000 0.000000 -0.000000 -0.000000 17 H -0.000000 -0.000071 -0.000009 0.000000 -0.000000 -0.000000 18 H -0.000040 -0.000103 0.000002 -0.000000 -0.000000 0.000005 19 H -0.000001 -0.000022 -0.000004 0.000000 0.000000 0.000000 20 H 0.000001 -0.000138 -0.000001 -0.000000 -0.000000 -0.000000 21 H 0.000002 -0.002416 0.004342 -0.000018 -0.000000 0.000004 22 H 0.000312 0.005626 0.002659 -0.000000 -0.000000 0.000000 23 H -0.000004 0.000159 -0.000075 -0.000000 0.000000 -0.000000 24 H -0.000076 -0.000438 0.000117 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000063 -0.042498 0.004009 -0.000075 -0.000007 0.000049 2 N -0.010785 0.212073 -0.044657 0.002952 -0.003510 -0.004031 3 C -0.053692 -0.036680 -0.001743 0.000085 -0.000616 0.003663 4 C 0.353908 0.002599 -0.005695 0.000051 0.000147 0.004737 5 C -0.031732 0.000247 -0.000125 -0.000001 0.000010 -0.000023 6 C 0.005692 -0.000006 -0.000005 -0.000000 -0.000000 0.000013 7 C 0.000666 -0.000017 -0.000003 -0.000000 -0.000000 -0.000040 8 C 0.005733 0.003951 -0.000223 0.000005 -0.000071 -0.000103 9 H -0.000211 -0.000028 -0.000004 0.000000 -0.000009 0.000002 10 H 0.000020 0.000002 -0.000000 0.000000 0.000000 -0.000000 11 H -0.000210 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.007352 0.000000 -0.000002 -0.000000 -0.000000 0.000005 13 H 0.570741 0.005687 -0.002577 0.000174 -0.000009 0.000999 14 C 0.005687 5.041655 0.349869 -0.023560 -0.033247 -0.033707 15 C -0.002577 0.349869 5.135636 0.373520 0.373447 0.375373 16 H 0.000174 -0.023560 0.373520 0.477033 -0.021249 -0.020239 17 H -0.000009 -0.033247 0.373447 -0.021249 0.526738 -0.027156 18 H 0.000999 -0.033707 0.375373 -0.020239 -0.027156 0.500085 19 H 0.001240 0.376027 -0.029900 -0.002126 0.003607 -0.003160 20 H 0.000114 0.378973 -0.036617 -0.001225 -0.004469 0.003570 21 H -0.000185 -0.026450 0.000272 -0.000155 0.005638 -0.000646 22 H -0.000004 0.002933 -0.000145 0.000001 0.000003 0.000004 23 H -0.000004 -0.002122 -0.000082 -0.000009 0.000005 -0.000002 24 H -0.000024 -0.001737 0.000015 0.000002 0.000000 -0.000002 19 20 21 22 23 24 1 C -0.001681 -0.002115 -0.031391 0.373167 0.361438 0.374103 2 N -0.028830 -0.029514 0.293856 -0.023437 -0.026289 -0.029348 3 C -0.004947 0.004028 -0.037445 -0.006812 0.004883 0.001125 4 C 0.001968 0.000252 0.001794 -0.000108 -0.000075 0.001576 5 C 0.000120 -0.000007 -0.000051 0.000001 0.000001 -0.000034 6 C -0.000004 0.000000 0.000039 -0.000000 -0.000000 -0.000005 7 C -0.000001 0.000001 0.000002 0.000312 -0.000004 -0.000076 8 C -0.000022 -0.000138 -0.002416 0.005626 0.000159 -0.000438 9 H -0.000004 -0.000001 0.004342 0.002659 -0.000075 0.000117 10 H 0.000000 -0.000000 -0.000018 -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000004 0.000000 -0.000000 0.000001 13 H 0.001240 0.000114 -0.000185 -0.000004 -0.000004 -0.000024 14 C 0.376027 0.378973 -0.026450 0.002933 -0.002122 -0.001737 15 C -0.029900 -0.036617 0.000272 -0.000145 -0.000082 0.000015 16 H -0.002126 -0.001225 -0.000155 0.000001 -0.000009 0.000002 17 H 0.003607 -0.004469 0.005638 0.000003 0.000005 0.000000 18 H -0.003160 0.003570 -0.000646 0.000004 -0.000002 -0.000002 19 H 0.486009 -0.029675 0.003843 -0.000051 -0.000008 0.002604 20 H -0.029675 0.500252 -0.002801 0.000101 0.003443 -0.000384 21 H 0.003843 -0.002801 0.390942 -0.002176 -0.001070 0.003391 22 H -0.000051 0.000101 -0.002176 0.459769 -0.024332 -0.020472 23 H -0.000008 0.003443 -0.001070 -0.024332 0.486708 -0.021404 24 H 0.002604 -0.000384 0.003391 -0.020472 -0.021404 0.456023 Mulliken charges: 1 1 C -0.355363 2 N -0.587635 3 C 0.332904 4 C -0.171048 5 C -0.131255 6 C -0.109230 7 C -0.119233 8 C -0.182053 9 H 0.153312 10 H 0.182731 11 H 0.182731 12 H 0.181766 13 H 0.161872 14 C -0.173964 15 C -0.490363 16 H 0.214815 17 H 0.180751 18 H 0.200607 19 H 0.224992 20 H 0.216212 21 H 0.400682 22 H 0.232962 23 H 0.218838 24 H 0.234967 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331404 2 N -0.186953 3 C 0.332904 4 C -0.009176 5 C 0.050511 6 C 0.073502 7 C 0.063498 8 C -0.028741 14 C 0.267241 15 C 0.105811 Electronic spatial extent (au): = 1552.7633 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9518 Y= 1.7784 Z= 0.1599 Tot= 4.3364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7269 YY= -46.4037 ZZ= -55.2524 XY= 2.6478 XZ= -0.3225 YZ= 2.7210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4008 YY= -1.2761 ZZ= -10.1247 XY= 2.6478 XZ= -0.3225 YZ= 2.7210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5409 YYY= 10.3519 ZZZ= 0.0178 XYY= 11.4289 XXY= -2.5437 XXZ= 2.7375 XZZ= 10.0297 YZZ= 3.4675 YYZ= -3.1976 XYZ= -8.0554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1082.7983 YYYY= -483.3193 ZZZZ= -187.0638 XXXY= 5.6148 XXXZ= -9.6103 YYYX= 12.5878 YYYZ= 4.9331 ZZZX= 1.7378 ZZZY= 1.6877 XXYY= -257.7814 XXZZ= -242.7897 YYZZ= -110.4276 XXYZ= 13.2386 YYXZ= -1.2615 ZZXY= 2.8029 N-N= 5.377365089408D+02 E-N=-2.001661390429D+03 KE= 4.023358354317D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006078592 -0.000147606 -0.028864638 2 7 -0.067732070 -0.042315757 -0.020710960 3 6 0.022756236 0.004410984 0.012310664 4 6 -0.047284684 0.067150643 0.011328199 5 6 0.028084975 0.050262955 0.033005662 6 6 0.067280556 -0.000093031 0.024213977 7 6 0.036416788 -0.055303822 -0.013677080 8 6 -0.032515814 -0.062160734 -0.038435921 9 1 0.000961139 0.006321973 0.004151635 10 1 -0.008650292 0.008373981 0.000905652 11 1 -0.010608597 0.000262089 -0.003297532 12 1 -0.006880494 -0.007777415 -0.005825385 13 1 0.002157794 -0.008682004 -0.002649888 14 6 -0.019184856 0.012895488 0.013307231 15 6 -0.000686385 -0.000830565 0.013065694 16 1 0.007114930 -0.008948705 -0.006903013 17 1 0.004389981 0.009861959 -0.002999183 18 1 -0.009650789 0.000960276 -0.008618875 19 1 0.002498213 -0.017330442 0.000725820 20 1 0.017520454 -0.004826159 0.000437987 21 1 0.018064716 0.046134449 -0.015581362 22 1 -0.004782702 0.010838067 0.012983204 23 1 0.010723961 0.002188889 0.010577421 24 1 -0.003914467 -0.011245514 0.010550690 ------------------------------------------------------------------- Cartesian Forces: Max 0.067732070 RMS 0.024085457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065199045 RMS 0.015573725 Search for a local minimum. Step number 1 out of a maximum of 133 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 0.00273 0.01596 0.02262 Eigenvalues --- 0.02761 0.02792 0.02801 0.02835 0.02862 Eigenvalues --- 0.02871 0.02877 0.02886 0.03475 0.03518 Eigenvalues --- 0.04832 0.05055 0.05125 0.05303 0.05513 Eigenvalues --- 0.05518 0.06023 0.07987 0.11988 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17100 0.19533 0.21829 0.22000 0.22000 Eigenvalues --- 0.23455 0.24993 0.28765 0.30108 0.30253 Eigenvalues --- 0.31675 0.31884 0.32044 0.32101 0.32108 Eigenvalues --- 0.32113 0.32128 0.32198 0.32350 0.33204 Eigenvalues --- 0.33243 0.33275 0.33285 0.33614 0.44441 Eigenvalues --- 0.49545 0.50015 0.55340 0.56279 0.56641 Eigenvalues --- 0.57158 RFO step: Lambda=-5.89129459D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04757319 RMS(Int)= 0.00058537 Iteration 2 RMS(Cart)= 0.00068782 RMS(Int)= 0.00022347 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00022347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87462 -0.00525 0.00000 -0.01238 -0.01238 2.86224 R2 2.10483 -0.01572 0.00000 -0.03520 -0.03520 2.06963 R3 2.10660 -0.01393 0.00000 -0.03127 -0.03127 2.07533 R4 2.10609 -0.01476 0.00000 -0.03311 -0.03311 2.07298 R5 2.65931 0.05616 0.00000 0.09519 0.09519 2.75449 R6 2.87750 -0.00400 0.00000 -0.00947 -0.00947 2.86803 R7 2.11443 -0.05184 0.00000 -0.11772 -0.11772 1.99671 R8 2.55012 0.05373 0.00000 0.07458 0.07462 2.62474 R9 2.55328 0.05402 0.00000 0.07534 0.07538 2.62865 R10 2.53773 0.05710 0.00000 0.07807 0.07808 2.61581 R11 2.07987 -0.00889 0.00000 -0.01920 -0.01920 2.06067 R12 2.53232 0.06252 0.00000 0.08513 0.08510 2.61741 R13 2.08626 -0.01157 0.00000 -0.02523 -0.02523 2.06103 R14 2.53111 0.06520 0.00000 0.08848 0.08844 2.61955 R15 2.08572 -0.01111 0.00000 -0.02419 -0.02419 2.06153 R16 2.53630 0.05425 0.00000 0.07382 0.07382 2.61012 R17 2.08695 -0.01178 0.00000 -0.02571 -0.02571 2.06124 R18 2.08554 -0.00743 0.00000 -0.01619 -0.01619 2.06936 R19 2.90496 -0.00567 0.00000 -0.01395 -0.01395 2.89101 R20 2.10763 -0.01516 0.00000 -0.03410 -0.03410 2.07353 R21 2.11057 -0.01516 0.00000 -0.03423 -0.03423 2.07635 R22 2.10637 -0.01309 0.00000 -0.02938 -0.02938 2.07699 R23 2.10647 -0.01110 0.00000 -0.02493 -0.02493 2.08155 R24 2.10209 -0.01285 0.00000 -0.02866 -0.02866 2.07343 A1 1.96438 -0.00827 0.00000 -0.03277 -0.03316 1.93121 A2 1.93300 -0.00523 0.00000 -0.01836 -0.01856 1.91444 A3 1.92006 -0.00577 0.00000 -0.02399 -0.02439 1.89567 A4 1.86240 0.00813 0.00000 0.03445 0.03425 1.89664 A5 1.89240 0.00625 0.00000 0.02063 0.02005 1.91246 A6 1.88910 0.00602 0.00000 0.02451 0.02432 1.91342 A7 1.92968 0.00197 0.00000 0.00995 0.00994 1.93962 A8 1.91441 -0.00013 0.00000 -0.00129 -0.00129 1.91312 A9 1.85380 -0.00047 0.00000 -0.00216 -0.00226 1.85154 A10 2.05773 -0.00147 0.00000 -0.00486 -0.00485 2.05288 A11 1.85432 0.00167 0.00000 0.01198 0.01194 1.86626 A12 1.83999 -0.00164 0.00000 -0.01431 -0.01431 1.82568 A13 2.17003 -0.00813 0.00000 -0.02169 -0.02173 2.14830 A14 2.09530 -0.01032 0.00000 -0.02774 -0.02778 2.06752 A15 2.01765 0.01844 0.00000 0.04943 0.04951 2.06716 A16 2.13765 -0.01042 0.00000 -0.03199 -0.03194 2.10571 A17 2.12108 0.00231 0.00000 0.00469 0.00466 2.12574 A18 2.02434 0.00811 0.00000 0.02729 0.02727 2.05160 A19 2.09972 -0.00027 0.00000 0.00155 0.00152 2.10124 A20 2.09725 -0.00276 0.00000 -0.01206 -0.01204 2.08521 A21 2.08618 0.00303 0.00000 0.01053 0.01055 2.09672 A22 2.07370 0.00232 0.00000 0.01050 0.01042 2.08413 A23 2.10530 -0.00124 0.00000 -0.00557 -0.00553 2.09977 A24 2.10417 -0.00108 0.00000 -0.00492 -0.00488 2.09928 A25 2.09395 -0.00040 0.00000 0.00067 0.00062 2.09458 A26 2.09010 0.00295 0.00000 0.01039 0.01042 2.10051 A27 2.09914 -0.00255 0.00000 -0.01106 -0.01104 2.08810 A28 2.14364 -0.00967 0.00000 -0.03014 -0.03011 2.11353 A29 2.09655 0.00321 0.00000 0.00874 0.00872 2.10528 A30 2.04292 0.00645 0.00000 0.02138 0.02136 2.06428 A31 1.93093 0.01073 0.00000 0.03179 0.03211 1.96304 A32 1.93950 -0.00816 0.00000 -0.03925 -0.03975 1.89975 A33 1.91054 -0.00906 0.00000 -0.04528 -0.04588 1.86466 A34 1.96300 0.00003 0.00000 0.01210 0.01242 1.97542 A35 1.86923 0.00208 0.00000 0.02291 0.02336 1.89259 A36 1.84686 0.00400 0.00000 0.01706 0.01554 1.86241 A37 1.92325 -0.00330 0.00000 -0.01427 -0.01432 1.90894 A38 1.94056 -0.00065 0.00000 -0.00211 -0.00213 1.93842 A39 1.98709 -0.00116 0.00000 -0.00351 -0.00353 1.98356 A40 1.86784 0.00133 0.00000 0.00319 0.00314 1.87098 A41 1.86789 0.00227 0.00000 0.00820 0.00816 1.87605 A42 1.87178 0.00188 0.00000 0.00979 0.00979 1.88157 D1 0.96163 0.00008 0.00000 -0.00182 -0.00172 0.95991 D2 -3.02325 -0.00040 0.00000 -0.00130 -0.00120 -3.02445 D3 -1.04288 -0.00261 0.00000 -0.01965 -0.01954 -1.06243 D4 3.04477 0.00129 0.00000 0.00745 0.00745 3.05222 D5 -0.94011 0.00081 0.00000 0.00797 0.00797 -0.93214 D6 1.04026 -0.00140 0.00000 -0.01039 -0.01038 1.02989 D7 -1.15073 0.00174 0.00000 0.01086 0.01074 -1.13999 D8 1.14757 0.00126 0.00000 0.01137 0.01127 1.15884 D9 3.12794 -0.00094 0.00000 -0.00698 -0.00708 3.12086 D10 1.98452 -0.00268 0.00000 -0.02960 -0.02963 1.95489 D11 -1.13428 -0.00288 0.00000 -0.03033 -0.03038 -1.16465 D12 -0.23698 -0.00308 0.00000 -0.03298 -0.03298 -0.26997 D13 2.92740 -0.00328 0.00000 -0.03370 -0.03373 2.89367 D14 -2.29448 -0.00134 0.00000 -0.02065 -0.02058 -2.31506 D15 0.86991 -0.00154 0.00000 -0.02138 -0.02133 0.84858 D16 2.89192 -0.00124 0.00000 -0.01406 -0.01411 2.87781 D17 -1.19763 0.00075 0.00000 -0.00367 -0.00419 -1.20182 D18 0.83600 -0.00467 0.00000 -0.03342 -0.03282 0.80319 D19 -1.16246 0.00017 0.00000 -0.00531 -0.00539 -1.16785 D20 1.03117 0.00217 0.00000 0.00508 0.00454 1.03571 D21 3.06481 -0.00325 0.00000 -0.02466 -0.02409 3.04071 D22 0.90264 0.00021 0.00000 -0.00361 -0.00366 0.89898 D23 3.09627 0.00220 0.00000 0.00678 0.00626 3.10254 D24 -1.15328 -0.00322 0.00000 -0.02296 -0.02237 -1.17564 D25 -3.13055 0.00046 0.00000 0.00397 0.00397 -3.12658 D26 -0.00621 0.00039 0.00000 0.00329 0.00331 -0.00290 D27 -0.01084 0.00033 0.00000 0.00380 0.00381 -0.00703 D28 3.11350 0.00026 0.00000 0.00311 0.00315 3.11665 D29 3.13168 -0.00030 0.00000 -0.00252 -0.00253 3.12915 D30 -0.02295 -0.00050 0.00000 -0.00450 -0.00451 -0.02746 D31 0.01096 -0.00017 0.00000 -0.00238 -0.00239 0.00856 D32 3.13952 -0.00037 0.00000 -0.00436 -0.00438 3.13514 D33 0.00555 -0.00036 0.00000 -0.00326 -0.00321 0.00234 D34 3.13741 0.00003 0.00000 0.00041 0.00043 3.13784 D35 -3.11968 -0.00025 0.00000 -0.00244 -0.00240 -3.12208 D36 0.01218 0.00014 0.00000 0.00123 0.00124 0.01342 D37 0.00036 0.00005 0.00000 0.00062 0.00066 0.00103 D38 3.13664 0.00034 0.00000 0.00327 0.00329 3.13994 D39 -3.13156 -0.00030 0.00000 -0.00291 -0.00288 -3.13443 D40 0.00472 -0.00002 0.00000 -0.00025 -0.00025 0.00447 D41 -0.00029 0.00009 0.00000 0.00075 0.00074 0.00046 D42 3.14151 0.00020 0.00000 0.00180 0.00178 -3.13989 D43 -3.13657 -0.00019 0.00000 -0.00190 -0.00188 -3.13845 D44 0.00523 -0.00008 0.00000 -0.00085 -0.00084 0.00438 D45 -0.00573 0.00006 0.00000 0.00041 0.00038 -0.00535 D46 -3.13466 0.00027 0.00000 0.00241 0.00239 -3.13227 D47 3.13566 -0.00005 0.00000 -0.00064 -0.00065 3.13501 D48 0.00672 0.00016 0.00000 0.00136 0.00136 0.00809 D49 3.10717 0.00074 0.00000 0.00513 0.00508 3.11226 D50 -1.10795 -0.00013 0.00000 -0.00137 -0.00140 -1.10935 D51 1.00854 0.00100 0.00000 0.00733 0.00727 1.01581 D52 0.92681 0.00322 0.00000 0.02333 0.02331 0.95013 D53 2.99488 0.00236 0.00000 0.01683 0.01683 3.01171 D54 -1.17182 0.00349 0.00000 0.02552 0.02550 -1.14632 D55 -1.09497 -0.00290 0.00000 -0.01782 -0.01776 -1.11273 D56 0.97310 -0.00377 0.00000 -0.02432 -0.02425 0.94885 D57 3.08959 -0.00263 0.00000 -0.01563 -0.01558 3.07401 Item Value Threshold Converged? Maximum Force 0.065199 0.000450 NO RMS Force 0.015574 0.000300 NO Maximum Displacement 0.139857 0.001800 NO RMS Displacement 0.047318 0.001200 NO Predicted change in Energy=-3.178910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039122 0.022078 -0.005851 2 7 0 -0.023023 0.000077 1.508537 3 6 0 1.342053 0.001051 2.019622 4 6 0 1.892650 1.073431 2.709572 5 6 0 3.201554 1.027091 3.157573 6 6 0 3.983915 -0.091159 2.921225 7 6 0 3.445123 -1.165201 2.230062 8 6 0 2.139170 -1.114151 1.783249 9 1 0 1.739710 -1.982028 1.248114 10 1 0 4.046994 -2.054119 2.036829 11 1 0 5.015786 -0.125591 3.273569 12 1 0 3.615592 1.881488 3.694323 13 1 0 1.324706 1.983616 2.904778 14 6 0 -0.975407 1.053721 2.043510 15 6 0 -1.295406 0.854059 3.526145 16 1 0 -1.962153 1.658670 3.866816 17 1 0 -1.822981 -0.098469 3.692497 18 1 0 -0.409166 0.864161 4.172941 19 1 0 -0.566856 2.047205 1.819759 20 1 0 -1.908413 0.959552 1.470889 21 1 0 -0.457237 -0.920363 1.792585 22 1 0 0.549756 -0.807968 -0.410471 23 1 0 -1.072289 -0.071345 -0.366292 24 1 0 0.385426 0.974397 -0.346729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.514633 0.000000 3 C 2.451657 1.457615 0.000000 4 C 3.494368 2.502873 1.388952 0.000000 5 C 4.638888 3.764568 2.409447 1.384226 0.000000 6 C 4.976487 4.249654 2.792996 2.403009 1.385075 7 C 4.306844 3.729144 2.413988 2.766148 2.392854 8 C 3.039218 2.447867 1.391023 2.388381 2.757235 9 H 2.958565 2.665294 2.164707 3.390439 3.851989 10 H 5.017916 4.589538 3.397165 3.856857 3.385955 11 H 6.027312 5.340480 3.883907 3.392598 2.152572 12 H 5.523190 4.642939 3.392587 2.142713 1.090652 13 H 3.765557 2.774939 2.171259 1.090460 2.121651 14 C 2.478063 1.517694 2.545448 2.944449 4.323060 15 C 3.839978 2.533571 3.154905 3.298275 4.515356 16 H 4.623205 3.474570 4.132506 4.067091 5.250314 17 H 4.107853 2.831826 3.581320 4.018134 5.176773 18 H 4.278824 2.827507 2.906632 2.735617 3.754307 19 H 2.777138 2.140875 2.805463 2.790909 4.126899 20 H 2.560052 2.115822 3.432981 3.999423 5.381563 21 H 2.073013 1.056615 2.034205 3.215283 4.363774 22 H 1.095204 2.159538 2.680969 3.883000 4.809409 23 H 1.098217 2.149662 3.395125 4.422931 5.647116 24 H 1.096974 2.134981 2.731694 3.409180 4.495941 6 7 8 9 10 6 C 0.000000 7 C 1.386207 0.000000 8 C 2.396787 1.381218 0.000000 9 H 3.378038 2.130695 1.095056 0.000000 10 H 2.153914 1.090762 2.141877 2.439432 0.000000 11 H 1.090913 2.153295 3.387215 4.275687 2.487429 12 H 2.150507 3.384588 3.847841 4.942633 4.292131 13 H 3.372885 3.855705 3.393721 4.317765 4.946462 14 C 5.164882 4.949698 3.803682 4.149733 5.906202 15 C 5.397277 5.313179 4.325257 4.737588 6.262332 16 H 6.269910 6.316000 5.371279 5.815159 7.296815 17 H 5.857896 5.570418 4.513920 4.713339 6.404874 18 H 4.666754 4.769554 4.014769 4.612274 5.739050 19 H 5.147363 5.155956 4.161500 4.677792 6.177021 20 H 6.158489 5.809585 4.558590 4.691623 6.698461 21 H 4.656741 3.934431 2.603645 2.500031 4.651146 22 H 4.838125 3.934867 2.726241 2.354848 4.446667 23 H 6.031033 5.323964 4.002679 3.763556 5.992783 24 H 4.976349 4.536461 3.460413 3.621886 5.316046 11 12 13 14 15 11 H 0.000000 12 H 2.483132 0.000000 13 H 4.267181 2.425277 0.000000 14 C 6.228821 4.948500 2.626215 0.000000 15 C 6.391765 5.020139 2.920100 1.529859 0.000000 16 H 7.226836 5.584858 3.440138 2.159647 1.099094 17 H 6.851640 5.787772 3.855322 2.182906 1.101507 18 H 5.587359 4.178840 2.422339 2.211569 1.097210 19 H 6.164454 4.586319 2.181586 1.097265 2.205932 20 H 7.236831 6.025633 3.682092 1.098755 2.147319 21 H 5.725291 5.296688 3.584046 2.056324 2.618459 22 H 5.829512 5.786351 4.402768 3.437155 4.654449 23 H 7.093391 6.502183 4.546246 2.661260 4.007145 24 H 5.979696 5.252322 3.531723 2.751619 4.223604 16 17 18 19 20 16 H 0.000000 17 H 1.771241 0.000000 18 H 1.771081 1.776613 0.000000 19 H 2.507640 3.112703 2.638547 0.000000 20 H 2.496421 2.462164 3.091590 1.761952 0.000000 21 H 3.635742 2.480006 2.975388 2.969716 2.396556 22 H 5.539781 4.792454 4.972244 3.791142 3.564581 23 H 4.658756 4.127716 4.681831 3.085861 2.266514 24 H 4.871686 4.726886 4.590311 2.598351 2.926714 21 22 23 24 21 H 0.000000 22 H 2.424896 0.000000 23 H 2.399973 1.782020 0.000000 24 H 2.979406 1.791059 1.794128 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.499326 1.871365 -0.710327 2 7 0 1.252391 0.622013 0.109585 3 6 0 -0.147599 0.220979 0.047623 4 6 0 -0.577403 -0.936312 -0.588877 5 6 0 -1.922626 -1.259681 -0.632350 6 6 0 -2.862116 -0.430237 -0.042592 7 6 0 -2.443899 0.729203 0.591728 8 6 0 -1.100803 1.049033 0.631295 9 1 0 -0.801182 1.967119 1.147522 10 1 0 -3.170482 1.392632 1.062579 11 1 0 -3.922088 -0.685627 -0.079011 12 1 0 -2.239231 -2.171393 -1.140349 13 1 0 0.120105 -1.612510 -1.084198 14 6 0 2.299456 -0.423702 -0.227361 15 6 0 2.348780 -1.554654 0.801708 16 1 0 3.099846 -2.295546 0.493507 17 1 0 2.651057 -1.176654 1.791183 18 1 0 1.394475 -2.082702 0.921450 19 1 0 2.129112 -0.778720 -1.251536 20 1 0 3.271715 0.088132 -0.228062 21 1 0 1.452709 0.885949 1.112902 22 1 0 0.828427 2.678150 -0.396537 23 1 0 2.537029 2.204136 -0.574256 24 1 0 1.323069 1.636985 -1.767375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2979504 0.9427662 0.7665942 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.9493912958 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.15D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999952 0.009548 -0.000696 0.001842 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.900647148 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002023110 0.001281254 -0.012042536 2 7 -0.027714843 -0.019450292 -0.009128806 3 6 0.025051338 0.001611076 0.011235957 4 6 -0.015606598 0.017809324 -0.000544236 5 6 0.008467528 0.006750842 0.005301284 6 6 0.012038480 0.000326928 0.004349478 7 6 0.008805981 -0.008500074 -0.000858089 8 6 -0.013530912 -0.016696087 -0.009590728 9 1 0.000522770 0.003402519 0.002107265 10 1 -0.002627109 0.002809177 0.000321228 11 1 -0.003554326 0.000064069 -0.001022183 12 1 -0.002275651 -0.002556044 -0.001740576 13 1 0.000550864 -0.003993949 -0.000828669 14 6 -0.009962393 0.006983135 0.009438294 15 6 0.000932220 -0.001962119 0.003847938 16 1 0.001604565 -0.002220600 -0.002701655 17 1 0.001163691 0.002991460 -0.001018305 18 1 -0.001756787 0.000817412 -0.002971526 19 1 0.002634983 -0.005286937 0.000440999 20 1 0.005687825 -0.001946669 -0.001192674 21 1 0.009425666 0.017289518 -0.005310312 22 1 -0.000169607 0.003082046 0.004720924 23 1 0.003046028 0.000737689 0.004020119 24 1 -0.000710604 -0.003343678 0.003166807 ------------------------------------------------------------------- Cartesian Forces: Max 0.027714843 RMS 0.008037834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020362282 RMS 0.003979136 Search for a local minimum. Step number 2 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-02 DEPred=-3.18D-02 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5404D-01 Trust test= 9.85D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00273 0.01598 0.02282 Eigenvalues --- 0.02759 0.02792 0.02801 0.02836 0.02862 Eigenvalues --- 0.02871 0.02877 0.02886 0.03405 0.03460 Eigenvalues --- 0.04790 0.05155 0.05166 0.05602 0.05615 Eigenvalues --- 0.05759 0.05950 0.08281 0.12172 0.15856 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.17133 0.19550 0.21914 0.21999 0.22000 Eigenvalues --- 0.22740 0.24996 0.28705 0.29985 0.30235 Eigenvalues --- 0.30605 0.31900 0.32058 0.32100 0.32108 Eigenvalues --- 0.32121 0.32150 0.32233 0.32386 0.33162 Eigenvalues --- 0.33225 0.33262 0.33296 0.33594 0.43303 Eigenvalues --- 0.50011 0.50223 0.55330 0.56443 0.57159 Eigenvalues --- 0.62488 RFO step: Lambda=-4.05277319D-03 EMin= 2.29994468D-03 Quartic linear search produced a step of 0.38037. Iteration 1 RMS(Cart)= 0.07811124 RMS(Int)= 0.00189898 Iteration 2 RMS(Cart)= 0.00268308 RMS(Int)= 0.00025225 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00025224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86224 0.00016 -0.00471 0.00638 0.00167 2.86391 R2 2.06963 -0.00417 -0.01339 -0.00160 -0.01499 2.05465 R3 2.07533 -0.00425 -0.01190 -0.00376 -0.01565 2.05968 R4 2.07298 -0.00416 -0.01260 -0.00254 -0.01514 2.05784 R5 2.75449 0.01977 0.03621 0.01849 0.05470 2.80919 R6 2.86803 0.00143 -0.00360 0.01081 0.00721 2.87523 R7 1.99671 -0.02036 -0.04478 -0.03375 -0.07852 1.91819 R8 2.62474 0.00592 0.02838 -0.01820 0.01027 2.63500 R9 2.62865 0.00665 0.02867 -0.01662 0.01214 2.64079 R10 2.61581 0.01123 0.02970 -0.00698 0.02272 2.63853 R11 2.06067 -0.00377 -0.00730 -0.00655 -0.01385 2.04682 R12 2.61741 0.01001 0.03237 -0.01301 0.01927 2.63668 R13 2.06103 -0.00372 -0.00960 -0.00379 -0.01338 2.04765 R14 2.61955 0.01088 0.03364 -0.01244 0.02112 2.64067 R15 2.06153 -0.00369 -0.00920 -0.00413 -0.01333 2.04820 R16 2.61012 0.01057 0.02808 -0.00677 0.02131 2.63144 R17 2.06124 -0.00380 -0.00978 -0.00389 -0.01366 2.04758 R18 2.06936 -0.00392 -0.00616 -0.00867 -0.01482 2.05453 R19 2.89101 -0.00311 -0.00531 -0.00827 -0.01358 2.87743 R20 2.07353 -0.00390 -0.01297 -0.00101 -0.01398 2.05955 R21 2.07635 -0.00404 -0.01302 -0.00165 -0.01466 2.06168 R22 2.07699 -0.00344 -0.01118 -0.00118 -0.01235 2.06463 R23 2.08155 -0.00330 -0.00948 -0.00262 -0.01210 2.06945 R24 2.07343 -0.00316 -0.01090 -0.00026 -0.01116 2.06226 A1 1.93121 -0.00406 -0.01261 -0.01906 -0.03215 1.89907 A2 1.91444 -0.00257 -0.00706 -0.00810 -0.01536 1.89908 A3 1.89567 -0.00178 -0.00928 -0.00514 -0.01484 1.88083 A4 1.89664 0.00385 0.01303 0.02008 0.03285 1.92950 A5 1.91246 0.00215 0.00763 0.00037 0.00726 1.91972 A6 1.91342 0.00246 0.00925 0.01202 0.02111 1.93453 A7 1.93962 0.00026 0.00378 -0.00366 0.00023 1.93985 A8 1.91312 0.00211 -0.00049 0.01651 0.01593 1.92905 A9 1.85154 0.00006 -0.00086 0.01840 0.01740 1.86894 A10 2.05288 -0.00258 -0.00185 -0.02316 -0.02503 2.02785 A11 1.86626 0.00035 0.00454 -0.01236 -0.00793 1.85833 A12 1.82568 -0.00006 -0.00544 0.00838 0.00255 1.82823 A13 2.14830 -0.00471 -0.00827 -0.01530 -0.02365 2.12465 A14 2.06752 -0.00487 -0.01057 -0.01338 -0.02402 2.04349 A15 2.06716 0.00958 0.01883 0.02870 0.04770 2.11486 A16 2.10571 -0.00570 -0.01215 -0.01940 -0.03147 2.07424 A17 2.12574 0.00128 0.00177 0.00219 0.00392 2.12966 A18 2.05160 0.00442 0.01037 0.01730 0.02762 2.07922 A19 2.10124 0.00037 0.00058 0.00320 0.00368 2.10492 A20 2.08521 -0.00113 -0.00458 -0.00390 -0.00845 2.07675 A21 2.09672 0.00076 0.00401 0.00075 0.00479 2.10151 A22 2.08413 0.00114 0.00396 0.00435 0.00814 2.09226 A23 2.09977 -0.00059 -0.00210 -0.00222 -0.00424 2.09553 A24 2.09928 -0.00054 -0.00186 -0.00212 -0.00390 2.09539 A25 2.09458 0.00008 0.00024 0.00197 0.00212 2.09670 A26 2.10051 0.00068 0.00396 -0.00028 0.00372 2.10424 A27 2.08810 -0.00076 -0.00420 -0.00170 -0.00585 2.08224 A28 2.11353 -0.00547 -0.01145 -0.01877 -0.03014 2.08339 A29 2.10528 0.00179 0.00332 0.00455 0.00783 2.11310 A30 2.06428 0.00369 0.00812 0.01422 0.02230 2.08659 A31 1.96304 0.00247 0.01221 -0.00533 0.00713 1.97017 A32 1.89975 -0.00298 -0.01512 -0.02601 -0.04146 1.85828 A33 1.86466 -0.00353 -0.01745 -0.01676 -0.03466 1.83000 A34 1.97542 0.00034 0.00472 0.00159 0.00606 1.98148 A35 1.89259 0.00218 0.00889 0.03133 0.04031 1.93290 A36 1.86241 0.00128 0.00591 0.01586 0.01979 1.88220 A37 1.90894 -0.00207 -0.00545 -0.01352 -0.01908 1.88986 A38 1.93842 0.00012 -0.00081 0.00390 0.00309 1.94151 A39 1.98356 -0.00149 -0.00134 -0.00927 -0.01069 1.97287 A40 1.87098 0.00071 0.00120 0.00157 0.00273 1.87371 A41 1.87605 0.00166 0.00310 0.00662 0.00955 1.88560 A42 1.88157 0.00129 0.00372 0.01160 0.01535 1.89692 D1 0.95991 0.00009 -0.00065 -0.02258 -0.02309 0.93681 D2 -3.02445 -0.00142 -0.00046 -0.04308 -0.04346 -3.06791 D3 -1.06243 -0.00049 -0.00743 -0.01653 -0.02376 -1.08619 D4 3.05222 0.00067 0.00283 -0.01485 -0.01199 3.04023 D5 -0.93214 -0.00085 0.00303 -0.03535 -0.03236 -0.96450 D6 1.02989 0.00008 -0.00395 -0.00880 -0.01266 1.01723 D7 -1.13999 0.00105 0.00409 -0.00814 -0.00421 -1.14420 D8 1.15884 -0.00046 0.00429 -0.02864 -0.02458 1.13426 D9 3.12086 0.00047 -0.00269 -0.00209 -0.00488 3.11598 D10 1.95489 -0.00159 -0.01127 -0.09961 -0.11083 1.84407 D11 -1.16465 -0.00171 -0.01155 -0.10115 -0.11268 -1.27734 D12 -0.26997 -0.00257 -0.01255 -0.09926 -0.11178 -0.38174 D13 2.89367 -0.00270 -0.01283 -0.10080 -0.11363 2.78004 D14 -2.31506 -0.00119 -0.00783 -0.08666 -0.09453 -2.40959 D15 0.84858 -0.00131 -0.00811 -0.08820 -0.09638 0.75219 D16 2.87781 0.00059 -0.00537 -0.00888 -0.01435 2.86346 D17 -1.20182 0.00056 -0.00159 -0.03053 -0.03246 -1.23428 D18 0.80319 -0.00123 -0.01248 -0.03349 -0.04536 0.75782 D19 -1.16785 0.00072 -0.00205 -0.01849 -0.02075 -1.18860 D20 1.03571 0.00069 0.00173 -0.04014 -0.03886 0.99685 D21 3.04071 -0.00111 -0.00916 -0.04310 -0.05176 2.98895 D22 0.89898 -0.00037 -0.00139 -0.04143 -0.04298 0.85600 D23 3.10254 -0.00040 0.00238 -0.06308 -0.06109 3.04144 D24 -1.17564 -0.00219 -0.00851 -0.06604 -0.07400 -1.24964 D25 -3.12658 0.00027 0.00151 0.00700 0.00850 -3.11809 D26 -0.00290 0.00041 0.00126 0.01340 0.01467 0.01176 D27 -0.00703 0.00022 0.00145 0.00804 0.00953 0.00250 D28 3.11665 0.00037 0.00120 0.01444 0.01570 3.13235 D29 3.12915 -0.00022 -0.00096 -0.00586 -0.00683 3.12232 D30 -0.02746 -0.00025 -0.00172 -0.00582 -0.00757 -0.03503 D31 0.00856 -0.00016 -0.00091 -0.00679 -0.00777 0.00079 D32 3.13514 -0.00020 -0.00167 -0.00676 -0.00851 3.12663 D33 0.00234 -0.00018 -0.00122 -0.00469 -0.00576 -0.00342 D34 3.13784 0.00008 0.00016 0.00316 0.00340 3.14124 D35 -3.12208 -0.00029 -0.00091 -0.01069 -0.01153 -3.13361 D36 0.01342 -0.00003 0.00047 -0.00285 -0.00238 0.01105 D37 0.00103 0.00001 0.00025 -0.00031 0.00003 0.00106 D38 3.13994 0.00019 0.00125 0.00519 0.00646 -3.13679 D39 -3.13443 -0.00025 -0.00109 -0.00819 -0.00921 3.13954 D40 0.00447 -0.00006 -0.00009 -0.00269 -0.00278 0.00169 D41 0.00046 0.00006 0.00028 0.00161 0.00184 0.00230 D42 -3.13989 0.00011 0.00068 0.00274 0.00333 -3.13656 D43 -3.13845 -0.00013 -0.00072 -0.00390 -0.00458 3.14015 D44 0.00438 -0.00008 -0.00032 -0.00276 -0.00310 0.00129 D45 -0.00535 0.00006 0.00014 0.00213 0.00215 -0.00320 D46 -3.13227 0.00011 0.00091 0.00216 0.00299 -3.12928 D47 3.13501 0.00001 -0.00025 0.00100 0.00069 3.13569 D48 0.00809 0.00006 0.00052 0.00104 0.00152 0.00961 D49 3.11226 0.00007 0.00193 0.01543 0.01730 3.12955 D50 -1.10935 -0.00028 -0.00053 0.01128 0.01066 -1.09869 D51 1.01581 0.00041 0.00277 0.02270 0.02531 1.04112 D52 0.95013 0.00184 0.00887 0.05331 0.06242 1.01255 D53 3.01171 0.00149 0.00640 0.04916 0.05578 3.06749 D54 -1.14632 0.00218 0.00970 0.06058 0.07044 -1.07589 D55 -1.11273 -0.00141 -0.00676 0.01175 0.00493 -1.10780 D56 0.94885 -0.00176 -0.00922 0.00760 -0.00171 0.94715 D57 3.07401 -0.00107 -0.00592 0.01903 0.01295 3.08696 Item Value Threshold Converged? Maximum Force 0.020362 0.000450 NO RMS Force 0.003979 0.000300 NO Maximum Displacement 0.267586 0.001800 NO RMS Displacement 0.078149 0.001200 NO Predicted change in Energy=-4.165574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041042 0.084243 -0.027144 2 7 0 -0.031119 0.007467 1.486394 3 6 0 1.358555 0.008242 2.014279 4 6 0 1.908021 1.131398 2.631463 5 6 0 3.229059 1.074937 3.079990 6 6 0 3.985368 -0.086254 2.917448 7 6 0 3.419658 -1.204650 2.299513 8 6 0 2.104573 -1.161048 1.843778 9 1 0 1.670158 -2.040429 1.374734 10 1 0 3.995348 -2.113654 2.171717 11 1 0 5.008654 -0.121980 3.272920 12 1 0 3.658500 1.946512 3.559638 13 1 0 1.345159 2.047371 2.763178 14 6 0 -0.975184 1.042926 2.079311 15 6 0 -1.307397 0.773264 3.540628 16 1 0 -1.975484 1.563286 3.891634 17 1 0 -1.836618 -0.178246 3.658123 18 1 0 -0.426259 0.765072 4.184424 19 1 0 -0.512764 2.015283 1.910486 20 1 0 -1.873311 0.988253 1.462344 21 1 0 -0.435719 -0.887639 1.742199 22 1 0 0.582649 -0.713689 -0.422712 23 1 0 -1.067481 -0.022884 -0.377717 24 1 0 0.367054 1.052422 -0.313375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.515517 0.000000 3 C 2.476299 1.486559 0.000000 4 C 3.458839 2.516876 1.394384 0.000000 5 C 4.618368 3.782566 2.402575 1.396248 0.000000 6 C 4.991159 4.264841 2.779351 2.424838 1.395274 7 C 4.364748 3.746765 2.408446 2.802206 2.417021 8 C 3.107212 2.460555 1.397445 2.431952 2.791473 9 H 3.067197 2.664712 2.168679 3.420005 3.878605 10 H 5.094917 4.602310 3.388201 3.885700 3.402833 11 H 6.035924 5.348621 3.863206 3.405342 2.153321 12 H 5.479020 4.655268 3.381534 2.142451 1.083570 13 H 3.682570 2.772278 2.172343 1.083129 2.143613 14 C 2.495766 1.521508 2.553652 2.936932 4.321811 15 C 3.848039 2.536771 3.165802 3.360618 4.569752 16 H 4.613724 3.462125 4.130187 4.105626 5.290040 17 H 4.107820 2.830322 3.598073 4.097745 5.250313 18 H 4.283599 2.830100 2.909963 2.827498 3.831076 19 H 2.775940 2.107881 2.746056 2.676053 4.031530 20 H 2.528442 2.087149 3.421990 3.960530 5.353362 21 H 2.056914 1.015062 2.023870 3.218760 4.367149 22 H 1.087272 2.131071 2.657468 3.806433 4.740421 23 H 1.089933 2.133045 3.407091 4.386472 5.623274 24 H 1.088964 2.118878 2.737035 3.324588 4.439201 6 7 8 9 10 6 C 0.000000 7 C 1.397384 0.000000 8 C 2.417714 1.392496 0.000000 9 H 3.399848 2.148137 1.087212 0.000000 10 H 2.160224 1.083531 2.142436 2.459075 0.000000 11 H 1.083859 2.155135 3.399382 4.292915 2.491226 12 H 2.156708 3.402173 3.875022 4.962158 4.304038 13 H 3.398067 3.885122 3.422858 4.329378 4.968647 14 C 5.156026 4.941126 3.794454 4.123269 5.888865 15 C 5.398193 5.272339 4.273453 4.633984 6.190906 16 H 6.261133 6.269280 5.316255 5.710714 7.220030 17 H 5.869632 5.525194 4.448678 4.580292 6.321949 18 H 4.668238 4.714210 3.948882 4.490007 5.647005 19 H 5.065928 5.097377 4.116307 4.636915 6.118777 20 H 6.131559 5.790095 4.537461 4.662270 6.675792 21 H 4.644291 3.908328 2.556982 2.428719 4.617570 22 H 4.809245 3.962344 2.766471 2.484698 4.509709 23 H 6.032695 5.357103 4.036383 3.825734 6.041785 24 H 4.982670 4.608682 3.545664 3.756797 5.418878 11 12 13 14 15 11 H 0.000000 12 H 2.486721 0.000000 13 H 4.288020 2.448687 0.000000 14 C 6.211927 4.947612 2.619270 0.000000 15 C 6.384797 5.102646 3.043654 1.522672 0.000000 16 H 7.211180 5.656753 3.540398 2.134453 1.092556 17 H 6.856333 5.892420 3.984721 2.173931 1.095103 18 H 5.581755 4.297838 2.608094 2.193177 1.091304 19 H 6.075375 4.485964 2.044503 1.089868 2.198048 20 H 7.202239 5.993149 3.629387 1.090995 2.164659 21 H 5.707061 5.300766 3.581648 2.032670 2.598609 22 H 5.796321 5.691804 4.284246 3.431131 4.635878 23 H 7.089174 6.458806 4.469006 2.679824 4.005602 24 H 5.982072 5.160740 3.378134 2.743473 4.211301 16 17 18 19 20 16 H 0.000000 17 H 1.762595 0.000000 18 H 1.767193 1.776500 0.000000 19 H 2.503757 3.101354 2.596403 0.000000 20 H 2.498510 2.486667 3.090872 1.762586 0.000000 21 H 3.605271 2.477201 2.948899 2.908816 2.379907 22 H 5.508379 4.774177 4.942705 3.753802 3.532956 23 H 4.644111 4.111414 4.673882 3.114114 2.248908 24 H 4.840513 4.705690 4.576256 2.578127 2.859464 21 22 23 24 21 H 0.000000 22 H 2.398785 0.000000 23 H 2.375072 1.789459 0.000000 24 H 2.938310 1.782578 1.793966 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.523489 1.841547 -0.780679 2 7 0 1.267110 0.627569 0.089560 3 6 0 -0.161908 0.221499 0.035981 4 6 0 -0.578583 -0.903216 -0.675150 5 6 0 -1.939594 -1.213144 -0.708329 6 6 0 -2.866598 -0.414050 -0.038328 7 6 0 -2.433154 0.708256 0.672472 8 6 0 -1.079229 1.031467 0.710760 9 1 0 -0.751086 1.900190 1.276155 10 1 0 -3.142871 1.333878 1.200618 11 1 0 -3.920576 -0.665257 -0.066205 12 1 0 -2.266006 -2.086446 -1.260527 13 1 0 0.119398 -1.535669 -1.209934 14 6 0 2.286565 -0.463384 -0.202877 15 6 0 2.333857 -1.534704 0.878126 16 1 0 3.076585 -2.281650 0.588113 17 1 0 2.650384 -1.115172 1.838883 18 1 0 1.378698 -2.044029 1.016697 19 1 0 2.046640 -0.853465 -1.191859 20 1 0 3.242273 0.058249 -0.272103 21 1 0 1.452113 0.903784 1.048638 22 1 0 0.829184 2.628857 -0.497406 23 1 0 2.552924 2.168119 -0.633812 24 1 0 1.353500 1.550013 -1.816031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2691816 0.9280644 0.7753990 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 528.7125946392 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.60D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000308 -0.000570 0.003219 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.905094264 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200364 0.000751959 0.001051972 2 7 -0.001863297 0.007109759 -0.005219499 3 6 0.008499600 -0.000690480 0.004677527 4 6 -0.000829835 -0.000067310 -0.003276363 5 6 0.000668975 -0.001584742 -0.000353516 6 6 -0.001683283 0.000111925 -0.000563357 7 6 0.000497338 0.001476407 0.000613300 8 6 -0.002735899 0.000324148 0.001278615 9 1 -0.000553756 -0.000216311 -0.000397066 10 1 0.000858181 -0.000818162 0.000039819 11 1 0.000904387 -0.000012944 0.000286185 12 1 0.000697348 0.000761437 0.000568252 13 1 0.000152955 0.000093178 0.000615905 14 6 -0.001468735 0.000607239 0.001437582 15 6 0.000497798 -0.000525560 -0.001254026 16 1 -0.000782427 0.000576255 0.000445955 17 1 -0.000252517 -0.000486102 0.000178493 18 1 0.001075064 0.000480342 0.000014425 19 1 -0.000821967 0.000727068 0.000221609 20 1 -0.001173936 0.000750642 -0.000111221 21 1 -0.002341810 -0.009443155 0.001153352 22 1 0.000962983 -0.000764107 -0.000486445 23 1 -0.000754147 -0.000025419 -0.000421442 24 1 0.000246618 0.000863933 -0.000500057 ------------------------------------------------------------------- Cartesian Forces: Max 0.009443155 RMS 0.002121959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009551077 RMS 0.001326155 Search for a local minimum. Step number 3 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.45D-03 DEPred=-4.17D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 8.4853D-01 1.1146D+00 Trust test= 1.07D+00 RLast= 3.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00273 0.01327 0.02303 Eigenvalues --- 0.02755 0.02791 0.02801 0.02836 0.02862 Eigenvalues --- 0.02871 0.02877 0.02886 0.03446 0.03538 Eigenvalues --- 0.04715 0.05029 0.05207 0.05746 0.05836 Eigenvalues --- 0.05956 0.06040 0.08429 0.12109 0.15595 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16109 Eigenvalues --- 0.17369 0.19331 0.21721 0.22002 0.22059 Eigenvalues --- 0.22195 0.25088 0.28640 0.29785 0.30270 Eigenvalues --- 0.31896 0.32041 0.32084 0.32105 0.32120 Eigenvalues --- 0.32133 0.32210 0.32363 0.33108 0.33222 Eigenvalues --- 0.33256 0.33281 0.33562 0.36656 0.41234 Eigenvalues --- 0.49997 0.50377 0.55322 0.56260 0.57161 Eigenvalues --- 0.63074 RFO step: Lambda=-1.58379554D-03 EMin= 2.29607356D-03 Quartic linear search produced a step of 0.02455. Iteration 1 RMS(Cart)= 0.06982205 RMS(Int)= 0.00167113 Iteration 2 RMS(Cart)= 0.00251229 RMS(Int)= 0.00001548 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00001517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86391 0.00039 0.00004 0.00131 0.00135 2.86526 R2 2.05465 0.00129 -0.00037 0.00153 0.00116 2.05580 R3 2.05968 0.00085 -0.00038 0.00013 -0.00025 2.05942 R4 2.05784 0.00099 -0.00037 0.00061 0.00024 2.05809 R5 2.80919 0.00729 0.00134 0.02513 0.02647 2.83566 R6 2.87523 0.00363 0.00018 0.01294 0.01312 2.88835 R7 1.91819 0.00955 -0.00193 0.01840 0.01648 1.93467 R8 2.63500 -0.00098 0.00025 0.00064 0.00090 2.63591 R9 2.64079 -0.00149 0.00030 -0.00008 0.00022 2.64101 R10 2.63853 0.00102 0.00056 0.00594 0.00650 2.64503 R11 2.04682 0.00007 -0.00034 -0.00188 -0.00222 2.04460 R12 2.63668 -0.00083 0.00047 0.00230 0.00276 2.63945 R13 2.04765 0.00114 -0.00033 0.00132 0.00100 2.04865 R14 2.64067 -0.00083 0.00052 0.00258 0.00309 2.64376 R15 2.04820 0.00095 -0.00033 0.00076 0.00044 2.04863 R16 2.63144 0.00101 0.00052 0.00562 0.00615 2.63758 R17 2.04758 0.00114 -0.00034 0.00128 0.00094 2.04852 R18 2.05453 0.00057 -0.00036 -0.00045 -0.00081 2.05372 R19 2.87743 -0.00072 -0.00033 -0.00450 -0.00483 2.87260 R20 2.05955 0.00027 -0.00034 -0.00154 -0.00188 2.05767 R21 2.06168 0.00099 -0.00036 0.00068 0.00032 2.06200 R22 2.06463 0.00104 -0.00030 0.00118 0.00088 2.06551 R23 2.06945 0.00056 -0.00030 -0.00021 -0.00050 2.06894 R24 2.06226 0.00087 -0.00027 0.00081 0.00053 2.06280 A1 1.89907 -0.00004 -0.00079 -0.00508 -0.00588 1.89318 A2 1.89908 0.00021 -0.00038 -0.00079 -0.00117 1.89791 A3 1.88083 0.00030 -0.00036 -0.00095 -0.00133 1.87950 A4 1.92950 -0.00000 0.00081 0.00559 0.00639 1.93589 A5 1.91972 -0.00019 0.00018 -0.00061 -0.00045 1.91926 A6 1.93453 -0.00025 0.00052 0.00152 0.00203 1.93656 A7 1.93985 -0.00077 0.00001 -0.00228 -0.00233 1.93752 A8 1.92905 0.00000 0.00039 0.00661 0.00698 1.93603 A9 1.86894 0.00028 0.00043 0.00121 0.00157 1.87051 A10 2.02785 0.00122 -0.00061 0.00698 0.00636 2.03421 A11 1.85833 -0.00081 -0.00019 -0.01620 -0.01640 1.84194 A12 1.82823 0.00004 0.00006 0.00245 0.00251 1.83074 A13 2.12465 0.00188 -0.00058 0.00414 0.00354 2.12819 A14 2.04349 -0.00262 -0.00059 -0.01418 -0.01478 2.02871 A15 2.11486 0.00073 0.00117 0.00995 0.01113 2.12599 A16 2.07424 -0.00055 -0.00077 -0.00702 -0.00779 2.06645 A17 2.12966 0.00072 0.00010 0.00458 0.00466 2.13433 A18 2.07922 -0.00017 0.00068 0.00252 0.00318 2.08240 A19 2.10492 0.00005 0.00009 0.00092 0.00100 2.10592 A20 2.07675 0.00028 -0.00021 0.00036 0.00015 2.07690 A21 2.10151 -0.00033 0.00012 -0.00128 -0.00116 2.10035 A22 2.09226 0.00015 0.00020 0.00205 0.00224 2.09450 A23 2.09553 -0.00008 -0.00010 -0.00111 -0.00120 2.09433 A24 2.09539 -0.00007 -0.00010 -0.00095 -0.00104 2.09435 A25 2.09670 -0.00019 0.00005 -0.00055 -0.00051 2.09619 A26 2.10424 -0.00025 0.00009 -0.00103 -0.00093 2.10330 A27 2.08224 0.00044 -0.00014 0.00158 0.00144 2.08368 A28 2.08339 -0.00019 -0.00074 -0.00534 -0.00607 2.07731 A29 2.11310 -0.00034 0.00019 -0.00109 -0.00090 2.11220 A30 2.08659 0.00053 0.00055 0.00647 0.00701 2.09360 A31 1.97017 -0.00202 0.00017 -0.00678 -0.00661 1.96355 A32 1.85828 0.00148 -0.00102 0.00343 0.00237 1.86065 A33 1.83000 0.00099 -0.00085 0.00368 0.00284 1.83284 A34 1.98148 -0.00023 0.00015 -0.00570 -0.00556 1.97592 A35 1.93290 0.00049 0.00099 0.00796 0.00896 1.94186 A36 1.88220 -0.00056 0.00049 -0.00193 -0.00147 1.88073 A37 1.88986 0.00038 -0.00047 -0.00045 -0.00093 1.88893 A38 1.94151 0.00037 0.00008 0.00332 0.00340 1.94491 A39 1.97287 -0.00112 -0.00026 -0.00906 -0.00933 1.96355 A40 1.87371 -0.00022 0.00007 0.00029 0.00035 1.87406 A41 1.88560 0.00021 0.00023 0.00142 0.00163 1.88723 A42 1.89692 0.00041 0.00038 0.00481 0.00520 1.90212 D1 0.93681 -0.00088 -0.00057 -0.03368 -0.03424 0.90257 D2 -3.06791 0.00014 -0.00107 -0.02063 -0.02171 -3.08962 D3 -1.08619 0.00034 -0.00058 -0.01380 -0.01437 -1.10056 D4 3.04023 -0.00079 -0.00029 -0.03040 -0.03069 3.00954 D5 -0.96450 0.00023 -0.00079 -0.01735 -0.01816 -0.98265 D6 1.01723 0.00043 -0.00031 -0.01052 -0.01082 1.00641 D7 -1.14420 -0.00080 -0.00010 -0.02958 -0.02969 -1.17389 D8 1.13426 0.00022 -0.00060 -0.01654 -0.01716 1.11710 D9 3.11598 0.00042 -0.00012 -0.00970 -0.00982 3.10617 D10 1.84407 -0.00108 -0.00272 -0.08548 -0.08821 1.75586 D11 -1.27734 -0.00094 -0.00277 -0.08006 -0.08287 -1.36021 D12 -0.38174 -0.00143 -0.00274 -0.09876 -0.10149 -0.48324 D13 2.78004 -0.00130 -0.00279 -0.09334 -0.09616 2.68388 D14 -2.40959 -0.00161 -0.00232 -0.09458 -0.09685 -2.50644 D15 0.75219 -0.00148 -0.00237 -0.08916 -0.09152 0.66068 D16 2.86346 0.00065 -0.00035 0.07810 0.07773 2.94119 D17 -1.23428 0.00010 -0.00080 0.06888 0.06806 -1.16622 D18 0.75782 0.00054 -0.00111 0.06979 0.06867 0.82649 D19 -1.18860 0.00062 -0.00051 0.08691 0.08642 -1.10218 D20 0.99685 0.00007 -0.00095 0.07769 0.07675 1.07360 D21 2.98895 0.00051 -0.00127 0.07860 0.07736 3.06631 D22 0.85600 0.00030 -0.00106 0.07230 0.07125 0.92724 D23 3.04144 -0.00025 -0.00150 0.06308 0.06157 3.10302 D24 -1.24964 0.00019 -0.00182 0.06399 0.06219 -1.18745 D25 -3.11809 0.00015 0.00021 0.00613 0.00637 -3.11172 D26 0.01176 0.00036 0.00036 0.01424 0.01463 0.02640 D27 0.00250 -0.00002 0.00023 0.00021 0.00044 0.00293 D28 3.13235 0.00018 0.00039 0.00832 0.00870 3.14105 D29 3.12232 -0.00014 -0.00017 -0.00697 -0.00712 3.11520 D30 -0.03503 -0.00003 -0.00019 -0.00338 -0.00356 -0.03859 D31 0.00079 -0.00003 -0.00019 -0.00151 -0.00170 -0.00091 D32 3.12663 0.00009 -0.00021 0.00208 0.00186 3.12849 D33 -0.00342 0.00006 -0.00014 0.00130 0.00117 -0.00225 D34 3.14124 0.00008 0.00008 0.00311 0.00319 -3.13875 D35 -3.13361 -0.00015 -0.00028 -0.00659 -0.00686 -3.14047 D36 0.01105 -0.00013 -0.00006 -0.00478 -0.00483 0.00622 D37 0.00106 -0.00005 0.00000 -0.00148 -0.00148 -0.00042 D38 -3.13679 -0.00003 0.00016 -0.00012 0.00003 -3.13676 D39 3.13954 -0.00006 -0.00023 -0.00331 -0.00353 3.13601 D40 0.00169 -0.00005 -0.00007 -0.00195 -0.00202 -0.00033 D41 0.00230 -0.00000 0.00005 0.00017 0.00020 0.00250 D42 -3.13656 0.00001 0.00008 0.00060 0.00067 -3.13589 D43 3.14015 -0.00002 -0.00011 -0.00119 -0.00131 3.13884 D44 0.00129 -0.00001 -0.00008 -0.00076 -0.00084 0.00045 D45 -0.00320 0.00004 0.00005 0.00131 0.00136 -0.00185 D46 -3.12928 -0.00006 0.00007 -0.00216 -0.00209 -3.13138 D47 3.13569 0.00003 0.00002 0.00088 0.00089 3.13659 D48 0.00961 -0.00008 0.00004 -0.00259 -0.00256 0.00706 D49 3.12955 -0.00001 0.00042 0.02501 0.02545 -3.12818 D50 -1.09869 0.00017 0.00026 0.02700 0.02728 -1.07141 D51 1.04112 0.00017 0.00062 0.02917 0.02980 1.07092 D52 1.01255 -0.00025 0.00153 0.02997 0.03150 1.04404 D53 3.06749 -0.00007 0.00137 0.03196 0.03332 3.10082 D54 -1.07589 -0.00008 0.00173 0.03413 0.03584 -1.04005 D55 -1.10780 0.00027 0.00012 0.03062 0.03075 -1.07705 D56 0.94715 0.00045 -0.00004 0.03261 0.03257 0.97972 D57 3.08696 0.00045 0.00032 0.03478 0.03509 3.12204 Item Value Threshold Converged? Maximum Force 0.009551 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.231053 0.001800 NO RMS Displacement 0.069651 0.001200 NO Predicted change in Energy=-8.858947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023349 0.148734 -0.051787 2 7 0 -0.037185 0.022209 1.459092 3 6 0 1.357925 0.020651 2.011685 4 6 0 1.926999 1.159399 2.581813 5 6 0 3.246958 1.085043 3.041489 6 6 0 3.973122 -0.103136 2.932907 7 6 0 3.381920 -1.234597 2.360606 8 6 0 2.067474 -1.177692 1.894659 9 1 0 1.607405 -2.060751 1.459180 10 1 0 3.936198 -2.162452 2.277050 11 1 0 4.993318 -0.149982 3.296578 12 1 0 3.697985 1.963577 3.488724 13 1 0 1.385043 2.091103 2.675832 14 6 0 -1.017358 1.016383 2.081214 15 6 0 -1.270582 0.739402 3.554276 16 1 0 -1.987088 1.477989 3.922793 17 1 0 -1.714350 -0.250080 3.704824 18 1 0 -0.363097 0.816854 4.155966 19 1 0 -0.613143 2.010093 1.894683 20 1 0 -1.932865 0.914336 1.496348 21 1 0 -0.421297 -0.900315 1.681659 22 1 0 0.644529 -0.609424 -0.455059 23 1 0 -1.038297 0.010954 -0.424021 24 1 0 0.350114 1.141905 -0.297260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.516230 0.000000 3 C 2.486411 1.500565 0.000000 4 C 3.429453 2.532138 1.394861 0.000000 5 C 4.597819 3.797262 2.400390 1.399687 0.000000 6 C 4.994359 4.274390 2.775469 2.429791 1.396736 7 C 4.396487 3.752675 2.407063 2.810151 2.421270 8 C 3.149539 2.461518 1.397563 2.440063 2.797565 9 H 3.134358 2.653940 2.167888 3.425173 3.884309 10 H 5.142283 4.607557 3.388784 3.894157 3.406706 11 H 6.038852 5.358355 3.859553 3.409939 2.154096 12 H 5.447678 4.673309 3.381196 2.146062 1.084097 13 H 3.632667 2.789895 2.174534 1.081956 2.147695 14 C 2.508099 1.528449 2.576487 2.990032 4.371640 15 C 3.861109 2.534843 3.131332 3.368472 4.559670 16 H 4.628226 3.462837 4.118893 4.149674 5.322250 17 H 4.138920 2.816085 3.518365 4.062906 5.180458 18 H 4.273990 2.830337 2.862481 2.799970 3.787675 19 H 2.757038 2.114983 2.802977 2.765529 4.131739 20 H 2.574707 2.095442 3.448701 4.017068 5.408065 21 H 2.064872 1.023781 2.030450 3.250722 4.387127 22 H 1.087884 2.127831 2.644003 3.741130 4.676505 23 H 1.089799 2.132713 3.416817 4.375722 5.614877 24 H 1.089092 2.118606 2.757556 3.282671 4.420654 6 7 8 9 10 6 C 0.000000 7 C 1.399019 0.000000 8 C 2.421595 1.395748 0.000000 9 H 3.405987 2.154995 1.086784 0.000000 10 H 2.161549 1.084030 2.146650 2.470331 0.000000 11 H 1.084090 2.156163 3.403253 4.300172 2.491381 12 H 2.157762 3.406005 3.881646 4.968379 4.306857 13 H 3.402783 3.891937 3.429427 4.332156 4.975958 14 C 5.184940 4.949608 3.790113 4.092072 5.889063 15 C 5.347187 5.193005 4.191921 4.529138 6.096115 16 H 6.245313 6.214885 5.254088 5.613594 7.144690 17 H 5.741497 5.361731 4.294107 4.399488 6.133873 18 H 4.598375 4.632162 3.872906 4.408643 5.557925 19 H 5.155335 5.167749 4.165055 4.657496 6.184889 20 H 6.162762 5.797568 4.531881 4.624503 6.672482 21 H 4.638107 3.877779 2.513223 2.347709 4.575505 22 H 4.776418 3.976445 2.805151 2.588009 4.550978 23 H 6.032935 5.370648 4.054007 3.852032 6.063422 24 H 5.011017 4.680156 3.624136 3.863013 5.514150 11 12 13 14 15 11 H 0.000000 12 H 2.486351 0.000000 13 H 4.292720 2.454946 0.000000 14 C 6.242255 5.011259 2.698171 0.000000 15 C 6.331971 5.117573 3.106622 1.520116 0.000000 16 H 7.195033 5.722260 3.647202 2.131870 1.093022 17 H 6.720825 5.851525 4.018233 2.173899 1.094838 18 H 5.510399 4.272303 2.621164 2.184598 1.091586 19 H 6.169574 4.596625 2.146976 1.088873 2.191148 20 H 7.235027 6.064399 3.712745 1.091162 2.168937 21 H 5.699914 5.332527 3.633156 2.046622 2.629952 22 H 5.761756 5.612250 4.200438 3.440610 4.643462 23 H 7.088663 6.446292 4.450695 2.699542 4.051103 24 H 6.011987 5.120260 3.288058 2.746429 4.197974 16 17 18 19 20 16 H 0.000000 17 H 1.762986 0.000000 18 H 1.768846 1.779820 0.000000 19 H 2.506809 3.098008 2.568997 0.000000 20 H 2.491643 2.506189 3.089861 1.760971 0.000000 21 H 3.623632 2.487567 3.012349 2.924493 2.368994 22 H 5.517997 4.795630 4.930631 3.736963 3.573904 23 H 4.684782 4.191962 4.699111 3.090906 2.303077 24 H 4.835732 4.713418 4.521675 2.546807 2.912182 21 22 23 24 21 H 0.000000 22 H 2.405445 0.000000 23 H 2.375918 1.793805 0.000000 24 H 2.946499 1.782900 1.795217 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.544632 1.821900 -0.813833 2 7 0 1.283255 0.626997 0.082182 3 6 0 -0.159492 0.218227 0.026663 4 6 0 -0.591712 -0.859988 -0.745527 5 6 0 -1.959910 -1.154061 -0.771582 6 6 0 -2.867593 -0.386048 -0.038685 7 6 0 -2.412224 0.689166 0.731905 8 6 0 -1.051593 0.998236 0.767557 9 1 0 -0.699350 1.828097 1.374479 10 1 0 -3.108865 1.287395 1.308042 11 1 0 -3.924475 -0.626163 -0.063108 12 1 0 -2.306199 -1.991620 -1.366431 13 1 0 0.091983 -1.468609 -1.322389 14 6 0 2.315153 -0.473956 -0.161223 15 6 0 2.263614 -1.563955 0.897077 16 1 0 3.034483 -2.303095 0.664420 17 1 0 2.482749 -1.165382 1.892963 18 1 0 1.299598 -2.075358 0.923501 19 1 0 2.141081 -0.846239 -1.169563 20 1 0 3.279529 0.036527 -0.156803 21 1 0 1.445220 0.930963 1.046287 22 1 0 0.822946 2.598979 -0.571323 23 1 0 2.563250 2.170353 -0.644543 24 1 0 1.410025 1.498050 -1.844911 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2506207 0.9209337 0.7836911 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.9038837848 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999952 -0.007885 0.001845 0.005456 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.906159595 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566769 0.000747873 0.003020625 2 7 -0.000005056 0.002578706 -0.000592935 3 6 0.001294392 -0.001091989 0.001676235 4 6 0.001751854 -0.003010348 -0.002798980 5 6 -0.001254019 -0.001870702 -0.000919778 6 6 -0.002936546 -0.000171242 -0.001112895 7 6 -0.000911300 0.002110700 0.000202540 8 6 0.000554156 0.002934109 0.002795482 9 1 -0.000270189 -0.000632562 -0.000477265 10 1 0.000582405 -0.000575175 0.000091675 11 1 0.000733444 -0.000021338 0.000208509 12 1 0.000510993 0.000524729 0.000318341 13 1 -0.001013488 0.001078411 -0.000058040 14 6 0.001728306 -0.001930917 0.000617184 15 6 -0.000100960 0.000189410 -0.000693988 16 1 -0.000573663 0.000350240 0.000555740 17 1 -0.000095921 -0.000629357 0.000378513 18 1 0.000230609 0.000027656 0.000380014 19 1 0.000654524 0.001490120 0.000024914 20 1 -0.000993660 -0.000028702 -0.000487728 21 1 -0.000126611 -0.002297166 -0.000830701 22 1 0.000345435 -0.000620093 -0.000833077 23 1 -0.000782711 0.000062066 -0.000751767 24 1 0.000111237 0.000785573 -0.000712616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003020625 RMS 0.001223697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207353 RMS 0.000772407 Search for a local minimum. Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.07D-03 DEPred=-8.86D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 1.4270D+00 1.0215D+00 Trust test= 1.20D+00 RLast= 3.40D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00258 0.00314 0.00518 0.02308 Eigenvalues --- 0.02761 0.02792 0.02808 0.02837 0.02863 Eigenvalues --- 0.02871 0.02877 0.02886 0.03503 0.03597 Eigenvalues --- 0.04713 0.05064 0.05250 0.05759 0.05862 Eigenvalues --- 0.06009 0.06136 0.08381 0.12084 0.15858 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16082 0.16255 Eigenvalues --- 0.17646 0.19392 0.21986 0.22010 0.22175 Eigenvalues --- 0.22535 0.26465 0.28869 0.30194 0.30706 Eigenvalues --- 0.31906 0.32067 0.32105 0.32111 0.32123 Eigenvalues --- 0.32184 0.32339 0.32603 0.33210 0.33244 Eigenvalues --- 0.33278 0.33361 0.34070 0.36105 0.44942 Eigenvalues --- 0.50107 0.50610 0.55344 0.56436 0.57169 Eigenvalues --- 0.68193 RFO step: Lambda=-1.44771115D-03 EMin= 2.31379334D-03 Quartic linear search produced a step of 0.54725. Iteration 1 RMS(Cart)= 0.13368289 RMS(Int)= 0.00502486 Iteration 2 RMS(Cart)= 0.00975874 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00005018 RMS(Int)= 0.00003762 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86526 -0.00064 0.00074 -0.00251 -0.00177 2.86349 R2 2.05580 0.00095 0.00063 0.00267 0.00330 2.05911 R3 2.05942 0.00098 -0.00014 0.00223 0.00209 2.06151 R4 2.05809 0.00092 0.00013 0.00217 0.00230 2.06039 R5 2.83566 -0.00092 0.01448 0.01401 0.02850 2.86416 R6 2.88835 -0.00058 0.00718 0.00292 0.01010 2.89845 R7 1.93467 0.00194 0.00902 0.00515 0.01417 1.94884 R8 2.63591 -0.00321 0.00049 -0.00655 -0.00604 2.62987 R9 2.64101 -0.00249 0.00012 -0.00471 -0.00456 2.63645 R10 2.64503 -0.00191 0.00356 0.00059 0.00415 2.64918 R11 2.04460 0.00143 -0.00121 0.00359 0.00237 2.04697 R12 2.63945 -0.00192 0.00151 -0.00106 0.00043 2.63988 R13 2.04865 0.00077 0.00054 0.00198 0.00252 2.05117 R14 2.64376 -0.00231 0.00169 -0.00165 0.00002 2.64378 R15 2.04863 0.00076 0.00024 0.00174 0.00198 2.05061 R16 2.63758 -0.00158 0.00336 0.00121 0.00457 2.64216 R17 2.04852 0.00078 0.00052 0.00199 0.00250 2.05102 R18 2.05372 0.00082 -0.00044 0.00145 0.00101 2.05473 R19 2.87260 0.00070 -0.00264 0.00002 -0.00263 2.86998 R20 2.05767 0.00160 -0.00103 0.00457 0.00354 2.06121 R21 2.06200 0.00110 0.00017 0.00309 0.00326 2.06526 R22 2.06551 0.00080 0.00048 0.00224 0.00272 2.06823 R23 2.06894 0.00066 -0.00027 0.00116 0.00089 2.06983 R24 2.06280 0.00040 0.00029 0.00045 0.00074 2.06354 A1 1.89318 0.00059 -0.00322 -0.00068 -0.00390 1.88928 A2 1.89791 0.00041 -0.00064 0.00048 -0.00016 1.89775 A3 1.87950 0.00059 -0.00073 0.00267 0.00194 1.88144 A4 1.93589 -0.00052 0.00350 0.00196 0.00545 1.94134 A5 1.91926 -0.00042 -0.00025 -0.00145 -0.00171 1.91755 A6 1.93656 -0.00059 0.00111 -0.00288 -0.00177 1.93479 A7 1.93752 0.00007 -0.00128 -0.00332 -0.00461 1.93291 A8 1.93603 0.00042 0.00382 0.00448 0.00824 1.94427 A9 1.87051 -0.00016 0.00086 0.00452 0.00527 1.87578 A10 2.03421 -0.00078 0.00348 -0.01008 -0.00658 2.02762 A11 1.84194 0.00029 -0.00897 -0.00010 -0.00905 1.83289 A12 1.83074 0.00021 0.00137 0.00612 0.00742 1.83816 A13 2.12819 -0.00216 0.00194 -0.01399 -0.01214 2.11606 A14 2.02871 0.00194 -0.00809 0.00263 -0.00555 2.02316 A15 2.12599 0.00021 0.00609 0.01097 0.01705 2.14304 A16 2.06645 0.00017 -0.00426 -0.00621 -0.01045 2.05600 A17 2.13433 -0.00047 0.00255 -0.00166 0.00085 2.13518 A18 2.08240 0.00030 0.00174 0.00788 0.00959 2.09199 A19 2.10592 -0.00023 0.00055 -0.00063 -0.00009 2.10583 A20 2.07690 0.00033 0.00008 0.00154 0.00163 2.07853 A21 2.10035 -0.00010 -0.00063 -0.00091 -0.00154 2.09881 A22 2.09450 0.00013 0.00123 0.00325 0.00444 2.09894 A23 2.09433 -0.00006 -0.00066 -0.00164 -0.00228 2.09204 A24 2.09435 -0.00007 -0.00057 -0.00160 -0.00215 2.09220 A25 2.09619 -0.00034 -0.00028 -0.00175 -0.00204 2.09415 A26 2.10330 -0.00008 -0.00051 -0.00111 -0.00161 2.10169 A27 2.08368 0.00043 0.00079 0.00286 0.00365 2.08733 A28 2.07731 0.00008 -0.00332 -0.00562 -0.00891 2.06840 A29 2.11220 -0.00001 -0.00049 0.00062 0.00011 2.11231 A30 2.09360 -0.00006 0.00384 0.00504 0.00886 2.10246 A31 1.96355 0.00024 -0.00362 0.00017 -0.00346 1.96009 A32 1.86065 0.00008 0.00130 -0.00171 -0.00045 1.86020 A33 1.83284 -0.00005 0.00155 -0.00534 -0.00377 1.82907 A34 1.97592 -0.00016 -0.00304 -0.00145 -0.00451 1.97141 A35 1.94186 -0.00020 0.00490 0.00484 0.00975 1.95161 A36 1.88073 0.00010 -0.00081 0.00310 0.00230 1.88303 A37 1.88893 0.00042 -0.00051 0.00147 0.00094 1.88987 A38 1.94491 0.00028 0.00186 0.00392 0.00579 1.95070 A39 1.96355 0.00010 -0.00511 -0.00430 -0.00940 1.95414 A40 1.87406 -0.00028 0.00019 -0.00131 -0.00112 1.87294 A41 1.88723 -0.00026 0.00089 -0.00027 0.00060 1.88783 A42 1.90212 -0.00028 0.00285 0.00049 0.00335 1.90548 D1 0.90257 0.00041 -0.01874 0.01382 -0.00491 0.89766 D2 -3.08962 -0.00025 -0.01188 0.00106 -0.01084 -3.10046 D3 -1.10056 0.00012 -0.00786 0.01310 0.00526 -1.09529 D4 3.00954 0.00038 -0.01680 0.01607 -0.00072 3.00881 D5 -0.98265 -0.00028 -0.00994 0.00330 -0.00665 -0.98931 D6 1.00641 0.00009 -0.00592 0.01535 0.00945 1.01586 D7 -1.17389 0.00025 -0.01625 0.01443 -0.00182 -1.17571 D8 1.11710 -0.00040 -0.00939 0.00167 -0.00774 1.10936 D9 3.10617 -0.00003 -0.00537 0.01371 0.00836 3.11452 D10 1.75586 -0.00142 -0.04827 -0.16438 -0.21256 1.54330 D11 -1.36021 -0.00117 -0.04535 -0.14760 -0.19306 -1.55327 D12 -0.48324 -0.00139 -0.05554 -0.15874 -0.21418 -0.69742 D13 2.68388 -0.00114 -0.05262 -0.14196 -0.19468 2.48920 D14 -2.50644 -0.00141 -0.05300 -0.16074 -0.21363 -2.72007 D15 0.66068 -0.00116 -0.05008 -0.14396 -0.19414 0.46654 D16 2.94119 -0.00004 0.04254 -0.03363 0.00893 2.95011 D17 -1.16622 -0.00003 0.03725 -0.03656 0.00070 -1.16552 D18 0.82649 0.00010 0.03758 -0.03618 0.00142 0.82791 D19 -1.10218 -0.00024 0.04729 -0.04304 0.00427 -1.09791 D20 1.07360 -0.00023 0.04200 -0.04597 -0.00396 1.06964 D21 3.06631 -0.00010 0.04233 -0.04559 -0.00324 3.06307 D22 0.92724 -0.00016 0.03899 -0.04442 -0.00545 0.92179 D23 3.10302 -0.00015 0.03370 -0.04735 -0.01368 3.08934 D24 -1.18745 -0.00002 0.03403 -0.04697 -0.01296 -1.20041 D25 -3.11172 0.00012 0.00349 0.01186 0.01539 -3.09632 D26 0.02640 0.00013 0.00801 0.01595 0.02399 0.05039 D27 0.00293 -0.00013 0.00024 -0.00600 -0.00583 -0.00290 D28 3.14105 -0.00011 0.00476 -0.00192 0.00276 -3.13937 D29 3.11520 -0.00018 -0.00390 -0.01261 -0.01661 3.09859 D30 -0.03859 -0.00010 -0.00195 -0.00787 -0.00993 -0.04853 D31 -0.00091 0.00011 -0.00093 0.00454 0.00369 0.00278 D32 3.12849 0.00019 0.00102 0.00928 0.01036 3.13885 D33 -0.00225 0.00007 0.00064 0.00370 0.00434 0.00209 D34 -3.13875 0.00001 0.00175 0.00254 0.00429 -3.13446 D35 -3.14047 0.00006 -0.00375 -0.00024 -0.00402 3.13870 D36 0.00622 0.00000 -0.00264 -0.00140 -0.00407 0.00215 D37 -0.00042 0.00001 -0.00081 -0.00003 -0.00085 -0.00127 D38 -3.13676 -0.00005 0.00002 -0.00167 -0.00166 -3.13842 D39 3.13601 0.00007 -0.00193 0.00115 -0.00079 3.13523 D40 -0.00033 0.00001 -0.00110 -0.00049 -0.00160 -0.00193 D41 0.00250 -0.00003 0.00011 -0.00149 -0.00138 0.00112 D42 -3.13589 -0.00004 0.00037 -0.00151 -0.00116 -3.13705 D43 3.13884 0.00003 -0.00072 0.00015 -0.00057 3.13827 D44 0.00045 0.00002 -0.00046 0.00013 -0.00034 0.00011 D45 -0.00185 -0.00002 0.00074 -0.00071 0.00002 -0.00182 D46 -3.13138 -0.00011 -0.00114 -0.00537 -0.00655 -3.13792 D47 3.13659 -0.00001 0.00049 -0.00070 -0.00021 3.13637 D48 0.00706 -0.00010 -0.00140 -0.00536 -0.00678 0.00027 D49 -3.12818 0.00012 0.01393 0.02908 0.04303 -3.08515 D50 -1.07141 0.00020 0.01493 0.03066 0.04561 -1.02579 D51 1.07092 0.00010 0.01631 0.03107 0.04738 1.11830 D52 1.04404 -0.00005 0.01724 0.03227 0.04950 1.09354 D53 3.10082 0.00003 0.01824 0.03385 0.05208 -3.13029 D54 -1.04005 -0.00007 0.01961 0.03426 0.05385 -0.98619 D55 -1.07705 0.00008 0.01683 0.02568 0.04250 -1.03455 D56 0.97972 0.00016 0.01783 0.02726 0.04509 1.02481 D57 3.12204 0.00006 0.01920 0.02767 0.04686 -3.11428 Item Value Threshold Converged? Maximum Force 0.003207 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.511391 0.001800 NO RMS Displacement 0.138632 0.001200 NO Predicted change in Energy=-9.803964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000158 0.274792 -0.064000 2 7 0 -0.034804 0.049243 1.434012 3 6 0 1.368059 0.036023 2.007583 4 6 0 1.987715 1.209658 2.426325 5 6 0 3.306452 1.121894 2.893772 6 6 0 3.968450 -0.107681 2.931439 7 6 0 3.320033 -1.270909 2.502791 8 6 0 2.004745 -1.205113 2.033149 9 1 0 1.492258 -2.104832 1.701306 10 1 0 3.830485 -2.228198 2.534897 11 1 0 4.988215 -0.161317 3.298493 12 1 0 3.807600 2.023382 3.231900 13 1 0 1.485704 2.169286 2.405215 14 6 0 -1.036654 0.987700 2.118206 15 6 0 -1.286751 0.606594 3.566909 16 1 0 -2.049804 1.278608 3.971873 17 1 0 -1.670932 -0.415108 3.657617 18 1 0 -0.386550 0.706769 4.176838 19 1 0 -0.642708 1.998638 2.006230 20 1 0 -1.945458 0.912904 1.515804 21 1 0 -0.398523 -0.902144 1.595593 22 1 0 0.693068 -0.443248 -0.501211 23 1 0 -1.007588 0.143656 -0.461441 24 1 0 0.357522 1.289607 -0.240048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.515293 0.000000 3 C 2.494090 1.515646 0.000000 4 C 3.320743 2.534133 1.391667 0.000000 5 C 4.516599 3.800720 2.392031 1.401883 0.000000 6 C 4.986862 4.277027 2.763367 2.431838 1.396966 7 C 4.472279 3.760322 2.400731 2.816760 2.424573 8 C 3.256960 2.468225 1.395150 2.446630 2.801798 9 H 3.317563 2.653942 2.166217 3.428845 3.889092 10 H 5.262419 4.619431 3.386488 3.902108 3.409767 11 H 6.031618 5.362028 3.848496 3.412221 2.153777 12 H 5.330999 4.679070 3.376375 2.150135 1.085432 13 H 3.448756 2.783840 2.173192 1.083211 2.156581 14 C 2.518846 1.533795 2.588546 3.048116 4.413851 15 C 3.866383 2.535205 3.131304 3.519481 4.670778 16 H 4.636482 3.465877 4.133308 4.323775 5.465925 17 H 4.137376 2.799456 3.487348 4.188274 5.264996 18 H 4.280258 2.842387 2.869533 2.992378 3.931520 19 H 2.769543 2.120642 2.809811 2.778145 4.141530 20 H 2.585954 2.098380 3.462681 4.048081 5.433694 21 H 2.073191 1.031279 2.042230 3.293016 4.416881 22 H 1.089632 2.125425 2.641848 3.602593 4.561289 23 H 1.090904 2.132595 3.428026 4.295043 5.552057 24 H 1.090311 2.120118 2.764869 3.126254 4.306407 6 7 8 9 10 6 C 0.000000 7 C 1.399030 0.000000 8 C 2.422276 1.398169 0.000000 9 H 3.410772 2.162999 1.087316 0.000000 10 H 2.161683 1.085354 2.152158 2.485438 0.000000 11 H 1.085138 2.155729 3.404658 4.306968 2.489058 12 H 2.158142 3.409058 3.887219 4.974503 4.308395 13 H 3.409621 3.899901 3.434299 4.331700 4.985247 14 C 5.187704 4.922392 3.750436 4.016586 5.848477 15 C 5.341456 5.087222 4.058158 4.307575 5.940303 16 H 6.262881 6.123184 5.134870 5.399014 6.995741 17 H 5.694249 5.193818 4.095559 4.085106 5.900287 18 H 4.602214 4.522433 3.737511 4.190857 5.393828 19 H 5.153190 5.161378 4.156170 4.635680 6.176980 20 H 6.166030 5.785203 4.511956 4.578104 6.653314 21 H 4.635311 3.845342 2.461492 2.243366 4.530477 22 H 4.756451 4.075537 2.953628 2.872394 4.716714 23 H 6.027915 5.432860 4.137186 3.997800 6.165281 24 H 5.004952 4.780782 3.755582 4.071695 5.668928 11 12 13 14 15 11 H 0.000000 12 H 2.484189 0.000000 13 H 4.300841 2.468987 0.000000 14 C 6.245988 5.077376 2.800145 0.000000 15 C 6.327474 5.298295 3.387927 1.518727 0.000000 16 H 7.215298 5.950750 3.968317 2.132412 1.094463 17 H 6.673651 6.011804 4.267547 2.177146 1.095307 18 H 5.514812 4.496362 2.963602 2.177045 1.091976 19 H 6.167871 4.616072 2.172199 1.090746 2.188218 20 H 7.239319 6.105393 3.760641 1.092889 2.175949 21 H 5.697862 5.378445 3.693167 2.062000 2.636536 22 H 5.741561 5.451669 3.987596 3.449768 4.644508 23 H 7.083768 6.352966 4.305508 2.714376 4.064461 24 H 6.005811 4.949332 3.007332 2.756127 4.202745 16 17 18 19 20 16 H 0.000000 17 H 1.763796 0.000000 18 H 1.770713 1.782649 0.000000 19 H 2.522323 3.100080 2.538913 0.000000 20 H 2.485337 2.535023 3.090920 1.765359 0.000000 21 H 3.623412 2.471471 3.041639 2.939861 2.386163 22 H 5.522374 4.783841 4.936827 3.746247 3.587383 23 H 4.693464 4.209380 4.713429 3.108617 2.319664 24 H 4.851352 4.713011 4.516882 2.559092 2.920383 21 22 23 24 21 H 0.000000 22 H 2.408058 0.000000 23 H 2.386639 1.799519 0.000000 24 H 2.957187 1.784260 1.796036 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.560172 1.801141 -0.827200 2 7 0 1.295687 0.616318 0.079637 3 6 0 -0.164636 0.214189 0.025503 4 6 0 -0.628424 -0.694573 -0.920959 5 6 0 -2.002221 -0.973005 -0.941796 6 6 0 -2.868741 -0.351308 -0.039495 7 6 0 -2.373532 0.559042 0.900354 8 6 0 -1.006605 0.850542 0.937965 9 1 0 -0.612909 1.554245 1.667391 10 1 0 -3.043849 1.040356 1.605340 11 1 0 -3.929514 -0.578539 -0.065045 12 1 0 -2.385699 -1.683729 -1.667039 13 1 0 0.032236 -1.186036 -1.624762 14 6 0 2.315420 -0.505435 -0.153481 15 6 0 2.240511 -1.583446 0.913670 16 1 0 3.029581 -2.316082 0.717557 17 1 0 2.415443 -1.176269 1.915321 18 1 0 1.281110 -2.104789 0.900936 19 1 0 2.132774 -0.888249 -1.158380 20 1 0 3.286372 -0.003790 -0.156663 21 1 0 1.451094 0.928427 1.050191 22 1 0 0.836125 2.580270 -0.590533 23 1 0 2.581371 2.147547 -0.662195 24 1 0 1.424386 1.469535 -1.856946 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2361844 0.8933617 0.8061132 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 527.0159256121 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.79D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999412 -0.033774 -0.002706 0.005259 Ang= -3.93 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.907251553 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000561449 0.000322598 0.003310913 2 7 0.004394253 -0.000666048 0.003687389 3 6 -0.009394072 -0.002397923 -0.002770090 4 6 0.004229093 -0.003269127 0.000014558 5 6 -0.002736655 -0.000096800 -0.000709603 6 6 -0.002024767 -0.000591272 -0.000826226 7 6 -0.001597335 0.001342408 -0.000339269 8 6 0.003471844 0.003588654 0.002941531 9 1 0.000321785 -0.000567655 -0.000114858 10 1 -0.000068686 0.000135682 0.000029393 11 1 0.000072099 0.000017848 -0.000031617 12 1 0.000071854 -0.000167863 -0.000099083 13 1 -0.000373150 0.000787950 -0.000365517 14 6 0.002509465 -0.002874188 -0.002124308 15 6 -0.000196957 0.001023962 -0.000272936 16 1 0.000283712 -0.000105872 0.000280956 17 1 0.000052717 -0.000384950 0.000109098 18 1 0.000229062 -0.000332307 0.000655409 19 1 0.000073453 0.000253108 0.000176383 20 1 -0.000460528 0.000101972 0.000458055 21 1 0.001345685 0.003938305 -0.002032126 22 1 -0.000522428 -0.000140983 -0.000688587 23 1 0.000035644 0.000002839 -0.000796549 24 1 -0.000277538 0.000079661 -0.000492918 ------------------------------------------------------------------- Cartesian Forces: Max 0.009394072 RMS 0.001945227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008278845 RMS 0.001252025 Search for a local minimum. Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.09D-03 DEPred=-9.80D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 1.7179D+00 1.5735D+00 Trust test= 1.11D+00 RLast= 5.25D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.00236 0.00290 0.00460 0.02333 Eigenvalues --- 0.02762 0.02795 0.02808 0.02837 0.02863 Eigenvalues --- 0.02871 0.02877 0.02886 0.03531 0.03664 Eigenvalues --- 0.04705 0.04987 0.05271 0.05758 0.05871 Eigenvalues --- 0.06015 0.06218 0.08376 0.12059 0.15932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16027 0.16086 0.16167 Eigenvalues --- 0.17739 0.19303 0.21994 0.22014 0.22287 Eigenvalues --- 0.23464 0.26073 0.28858 0.30203 0.30558 Eigenvalues --- 0.31903 0.32093 0.32109 0.32111 0.32124 Eigenvalues --- 0.32189 0.32397 0.32547 0.33207 0.33241 Eigenvalues --- 0.33277 0.33327 0.33912 0.36938 0.49988 Eigenvalues --- 0.50470 0.52599 0.55378 0.57119 0.58098 Eigenvalues --- 0.65881 RFO step: Lambda=-1.43568647D-03 EMin= 1.97096208D-03 Quartic linear search produced a step of 0.66807. Iteration 1 RMS(Cart)= 0.13629003 RMS(Int)= 0.01382779 Iteration 2 RMS(Cart)= 0.04186504 RMS(Int)= 0.00043837 Iteration 3 RMS(Cart)= 0.00075194 RMS(Int)= 0.00005865 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86349 -0.00128 -0.00118 -0.00565 -0.00683 2.85666 R2 2.05911 0.00004 0.00221 -0.00017 0.00204 2.06115 R3 2.06151 0.00026 0.00140 0.00014 0.00153 2.06304 R4 2.06039 0.00006 0.00154 -0.00050 0.00103 2.06142 R5 2.86416 -0.00828 0.01904 -0.01085 0.00819 2.87234 R6 2.89845 -0.00337 0.00675 -0.00936 -0.00261 2.89585 R7 1.94884 -0.00443 0.00947 -0.01497 -0.00550 1.94333 R8 2.62987 -0.00133 -0.00403 -0.00153 -0.00554 2.62432 R9 2.63645 -0.00166 -0.00305 -0.00283 -0.00585 2.63060 R10 2.64918 -0.00374 0.00277 -0.00469 -0.00192 2.64725 R11 2.04697 0.00088 0.00158 0.00194 0.00352 2.05050 R12 2.63988 -0.00173 0.00029 -0.00138 -0.00111 2.63877 R13 2.05117 -0.00014 0.00168 -0.00079 0.00090 2.05207 R14 2.64378 -0.00242 0.00001 -0.00284 -0.00285 2.64094 R15 2.05061 0.00006 0.00132 -0.00021 0.00111 2.05173 R16 2.64216 -0.00289 0.00306 -0.00268 0.00038 2.64253 R17 2.05102 -0.00015 0.00167 -0.00089 0.00078 2.05180 R18 2.05473 0.00035 0.00067 0.00055 0.00122 2.05595 R19 2.86998 0.00063 -0.00175 0.00003 -0.00172 2.86826 R20 2.06121 0.00024 0.00237 -0.00095 0.00141 2.06262 R21 2.06526 0.00012 0.00218 -0.00023 0.00195 2.06721 R22 2.06823 -0.00016 0.00182 -0.00106 0.00076 2.06899 R23 2.06983 0.00035 0.00059 0.00064 0.00123 2.07106 R24 2.06354 0.00052 0.00049 0.00196 0.00246 2.06599 A1 1.88928 0.00076 -0.00261 0.00259 -0.00002 1.88926 A2 1.89775 0.00076 -0.00010 0.00418 0.00407 1.90182 A3 1.88144 0.00053 0.00129 0.00409 0.00538 1.88681 A4 1.94134 -0.00093 0.00364 -0.00563 -0.00199 1.93935 A5 1.91755 -0.00035 -0.00114 0.00007 -0.00107 1.91648 A6 1.93479 -0.00068 -0.00118 -0.00475 -0.00595 1.92884 A7 1.93291 0.00105 -0.00308 0.00690 0.00391 1.93683 A8 1.94427 0.00085 0.00551 0.00788 0.01334 1.95761 A9 1.87578 -0.00066 0.00352 -0.00148 0.00191 1.87768 A10 2.02762 -0.00211 -0.00440 -0.01676 -0.02114 2.00648 A11 1.83289 0.00060 -0.00604 0.00198 -0.00405 1.82884 A12 1.83816 0.00028 0.00496 0.00166 0.00644 1.84460 A13 2.11606 -0.00254 -0.00811 -0.01331 -0.02151 2.09455 A14 2.02316 0.00438 -0.00371 0.01657 0.01276 2.03592 A15 2.14304 -0.00184 0.01139 -0.00334 0.00803 2.15107 A16 2.05600 0.00140 -0.00698 0.00374 -0.00322 2.05278 A17 2.13518 -0.00080 0.00057 -0.00270 -0.00215 2.13303 A18 2.09199 -0.00060 0.00641 -0.00104 0.00534 2.09734 A19 2.10583 -0.00037 -0.00006 -0.00221 -0.00228 2.10355 A20 2.07853 0.00031 0.00109 0.00220 0.00329 2.08182 A21 2.09881 0.00005 -0.00103 0.00002 -0.00100 2.09781 A22 2.09894 -0.00009 0.00296 0.00054 0.00347 2.10241 A23 2.09204 0.00003 -0.00153 -0.00044 -0.00196 2.09008 A24 2.09220 0.00006 -0.00144 -0.00009 -0.00151 2.09069 A25 2.09415 0.00002 -0.00136 -0.00022 -0.00159 2.09256 A26 2.10169 -0.00002 -0.00108 -0.00025 -0.00132 2.10037 A27 2.08733 0.00001 0.00244 0.00047 0.00291 2.09025 A28 2.06840 0.00088 -0.00595 0.00149 -0.00444 2.06396 A29 2.11231 0.00012 0.00007 0.00199 0.00203 2.11434 A30 2.10246 -0.00100 0.00592 -0.00346 0.00242 2.10488 A31 1.96009 -0.00066 -0.00231 -0.00798 -0.01039 1.94970 A32 1.86020 0.00018 -0.00030 -0.00272 -0.00322 1.85698 A33 1.82907 0.00073 -0.00252 0.01168 0.00919 1.83825 A34 1.97141 -0.00004 -0.00301 -0.00852 -0.01164 1.95977 A35 1.95161 -0.00011 0.00651 0.00663 0.01320 1.96481 A36 1.88303 -0.00002 0.00154 0.00225 0.00384 1.88686 A37 1.88987 0.00039 0.00063 0.00338 0.00399 1.89386 A38 1.95070 -0.00013 0.00387 -0.00011 0.00375 1.95445 A39 1.95414 0.00062 -0.00628 -0.00009 -0.00637 1.94777 A40 1.87294 -0.00007 -0.00075 0.00050 -0.00027 1.87267 A41 1.88783 -0.00042 0.00040 -0.00138 -0.00098 1.88685 A42 1.90548 -0.00042 0.00224 -0.00225 0.00000 1.90548 D1 0.89766 0.00093 -0.00328 0.00950 0.00622 0.90388 D2 -3.10046 -0.00035 -0.00724 -0.00088 -0.00812 -3.10858 D3 -1.09529 0.00005 0.00352 0.00442 0.00795 -1.08734 D4 3.00881 0.00071 -0.00048 0.00669 0.00620 3.01501 D5 -0.98931 -0.00057 -0.00444 -0.00369 -0.00814 -0.99745 D6 1.01586 -0.00017 0.00631 0.00161 0.00793 1.02379 D7 -1.17571 0.00063 -0.00121 0.00574 0.00452 -1.17119 D8 1.10936 -0.00065 -0.00517 -0.00464 -0.00982 1.09953 D9 3.11452 -0.00025 0.00558 0.00066 0.00625 3.12077 D10 1.54330 -0.00074 -0.14200 -0.12240 -0.26429 1.27902 D11 -1.55327 -0.00071 -0.12898 -0.12047 -0.24953 -1.80279 D12 -0.69742 -0.00108 -0.14309 -0.12534 -0.26830 -0.96571 D13 2.48920 -0.00104 -0.13006 -0.12341 -0.25354 2.23566 D14 -2.72007 -0.00069 -0.14272 -0.11974 -0.26241 -2.98248 D15 0.46654 -0.00065 -0.12970 -0.11781 -0.24765 0.21889 D16 2.95011 0.00003 0.00596 0.09275 0.09876 3.04887 D17 -1.16552 -0.00032 0.00047 0.07505 0.07559 -1.08993 D18 0.82791 0.00006 0.00095 0.08163 0.08265 0.91056 D19 -1.09791 0.00045 0.00285 0.09511 0.09793 -0.99998 D20 1.06964 0.00010 -0.00264 0.07741 0.07477 1.14441 D21 3.06307 0.00048 -0.00217 0.08400 0.08182 -3.13829 D22 0.92179 0.00023 -0.00364 0.08962 0.08591 1.00770 D23 3.08934 -0.00012 -0.00914 0.07193 0.06275 -3.13110 D24 -1.20041 0.00026 -0.00866 0.07851 0.06980 -1.13061 D25 -3.09632 -0.00019 0.01028 -0.00176 0.00843 -3.08789 D26 0.05039 -0.00028 0.01603 -0.00252 0.01342 0.06381 D27 -0.00290 -0.00007 -0.00390 -0.00334 -0.00729 -0.01019 D28 -3.13937 -0.00016 0.00185 -0.00409 -0.00230 3.14151 D29 3.09859 0.00002 -0.01110 0.00032 -0.01101 3.08758 D30 -0.04853 0.00004 -0.00664 0.00207 -0.00478 -0.05330 D31 0.00278 0.00007 0.00246 0.00255 0.00510 0.00789 D32 3.13885 0.00009 0.00692 0.00431 0.01134 -3.13299 D33 0.00209 0.00003 0.00290 0.00229 0.00515 0.00724 D34 -3.13446 -0.00006 0.00286 -0.00093 0.00193 -3.13254 D35 3.13870 0.00012 -0.00269 0.00302 0.00025 3.13894 D36 0.00215 0.00003 -0.00272 -0.00020 -0.00298 -0.00083 D37 -0.00127 0.00001 -0.00056 -0.00057 -0.00113 -0.00239 D38 -3.13842 -0.00005 -0.00111 -0.00227 -0.00337 3.14140 D39 3.13523 0.00010 -0.00052 0.00270 0.00214 3.13737 D40 -0.00193 0.00004 -0.00107 0.00100 -0.00010 -0.00202 D41 0.00112 -0.00000 -0.00092 -0.00026 -0.00117 -0.00005 D42 -3.13705 -0.00003 -0.00077 -0.00053 -0.00131 -3.13836 D43 3.13827 0.00006 -0.00038 0.00144 0.00107 3.13934 D44 0.00011 0.00003 -0.00023 0.00117 0.00093 0.00103 D45 -0.00182 -0.00004 0.00002 -0.00069 -0.00069 -0.00251 D46 -3.13792 -0.00006 -0.00437 -0.00245 -0.00689 3.13837 D47 3.13637 -0.00001 -0.00014 -0.00042 -0.00056 3.13582 D48 0.00027 -0.00004 -0.00453 -0.00219 -0.00676 -0.00649 D49 -3.08515 -0.00028 0.02875 -0.01443 0.01437 -3.07078 D50 -1.02579 -0.00019 0.03047 -0.01175 0.01878 -1.00701 D51 1.11830 -0.00038 0.03166 -0.01485 0.01686 1.13516 D52 1.09354 -0.00000 0.03307 0.00119 0.03419 1.12773 D53 -3.13029 0.00008 0.03479 0.00386 0.03860 -3.09168 D54 -0.98619 -0.00011 0.03598 0.00076 0.03668 -0.94951 D55 -1.03455 0.00014 0.02840 -0.00047 0.02793 -1.00662 D56 1.02481 0.00022 0.03012 0.00220 0.03234 1.05715 D57 -3.11428 0.00003 0.03131 -0.00089 0.03042 -3.08387 Item Value Threshold Converged? Maximum Force 0.008279 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.650883 0.001800 NO RMS Displacement 0.172349 0.001200 NO Predicted change in Energy=-8.487287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022217 0.445749 -0.088927 2 7 0 -0.038997 0.077133 1.375841 3 6 0 1.352386 0.042605 1.986738 4 6 0 2.030819 1.228288 2.236665 5 6 0 3.335304 1.136548 2.738987 6 6 0 3.921647 -0.110171 2.966501 7 6 0 3.214098 -1.285259 2.698891 8 6 0 1.909707 -1.215092 2.199817 9 1 0 1.349487 -2.122570 1.984638 10 1 0 3.670778 -2.253645 2.879330 11 1 0 4.933549 -0.166681 3.355940 12 1 0 3.887578 2.046909 2.952132 13 1 0 1.579928 2.200088 2.064352 14 6 0 -1.061156 0.923045 2.142604 15 6 0 -1.208162 0.459291 3.580340 16 1 0 -1.998844 1.048270 4.056421 17 1 0 -1.503731 -0.594172 3.643395 18 1 0 -0.285402 0.607937 4.147501 19 1 0 -0.718617 1.957136 2.074194 20 1 0 -1.992573 0.835169 1.575677 21 1 0 -0.377204 -0.892010 1.438429 22 1 0 0.740386 -0.214012 -0.577394 23 1 0 -0.972752 0.335376 -0.524468 24 1 0 0.359932 1.480268 -0.164350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.511678 0.000000 3 C 2.498051 1.519978 0.000000 4 C 3.170998 2.519983 1.388733 0.000000 5 C 4.410311 3.790308 2.386326 1.400866 0.000000 6 C 4.985001 4.272233 2.753974 2.428860 1.396377 7 C 4.577818 3.766855 2.395069 2.816331 2.425169 8 C 3.399905 2.479158 1.392053 2.446658 2.802364 9 H 3.557749 2.671556 2.165178 3.428700 3.890291 10 H 5.423032 4.632001 3.382961 3.902095 3.409641 11 H 6.030203 5.357840 3.839692 3.409480 2.152538 12 H 5.172308 4.667195 3.372895 2.151648 1.085907 13 H 3.184459 2.757155 2.170837 1.085076 2.160462 14 C 2.526111 1.532416 2.573840 3.108429 4.441860 15 C 3.870082 2.524442 3.044602 3.589961 4.670079 16 H 4.650981 3.459713 4.065181 4.425167 5.495140 17 H 4.164154 2.781708 3.362649 4.218211 5.218200 18 H 4.250677 2.832767 2.769630 3.066107 3.920823 19 H 2.740843 2.117545 2.821725 2.849038 4.189223 20 H 2.642335 2.104997 3.462063 4.096234 5.461720 21 H 2.069287 1.028367 2.040988 3.306270 4.425971 22 H 1.090711 2.123048 2.648617 3.415315 4.422216 23 H 1.091715 2.133018 3.434842 4.176432 5.463640 24 H 1.090858 2.121349 2.771104 2.936022 4.171372 6 7 8 9 10 6 C 0.000000 7 C 1.397523 0.000000 8 C 2.420032 1.398369 0.000000 9 H 3.410251 2.165184 1.087963 0.000000 10 H 2.159865 1.085766 2.154461 2.491194 0.000000 11 H 1.085726 2.153936 3.402853 4.307142 2.485391 12 H 2.157397 3.408966 3.888265 4.976194 4.306631 13 H 3.410985 3.901384 3.433739 4.329530 4.987142 14 C 5.155062 4.843950 3.660728 3.887405 5.746766 15 C 5.197694 4.834955 3.798751 3.969110 5.626321 16 H 6.130426 5.870521 4.883294 5.055475 6.665793 17 H 5.488822 4.860823 3.757795 3.637076 5.487549 18 H 4.428284 4.234284 3.454767 3.847922 5.044628 19 H 5.157714 5.135136 4.121517 4.574831 6.135610 20 H 6.148662 5.732996 4.452068 4.481610 6.581324 21 H 4.628865 3.826338 2.431883 2.189540 4.507372 22 H 4.763444 4.242743 3.175276 3.252324 4.969532 23 H 6.028309 5.526863 4.258432 4.210689 6.312784 24 H 5.001753 4.898219 3.905899 4.310198 5.845322 11 12 13 14 15 11 H 0.000000 12 H 2.481349 0.000000 13 H 4.303088 2.477270 0.000000 14 C 6.212581 5.138908 2.934670 0.000000 15 C 6.177605 5.374174 3.619674 1.517816 0.000000 16 H 7.072825 6.071796 4.254719 2.134862 1.094864 17 H 6.457860 6.043126 4.450868 2.179494 1.095958 18 H 5.335171 4.573107 3.217749 2.172717 1.093277 19 H 6.172556 4.689975 2.311370 1.091494 2.179832 20 H 7.221094 6.159474 3.855459 1.093922 2.185236 21 H 5.692719 5.396009 3.712575 2.063510 2.665387 22 H 5.749432 5.241578 3.675803 3.454973 4.640790 23 H 7.084773 6.216020 4.085990 2.732479 4.113420 24 H 6.001904 4.741079 2.640765 2.766229 4.186169 16 17 18 19 20 16 H 0.000000 17 H 1.764467 0.000000 18 H 1.771461 1.784241 0.000000 19 H 2.528684 3.096445 2.511297 0.000000 20 H 2.489887 2.560750 3.095213 1.769263 0.000000 21 H 3.639819 2.493922 3.097957 2.939115 2.368839 22 H 5.528922 4.795378 4.904332 3.724714 3.633945 23 H 4.748224 4.303148 4.730120 3.073718 2.387560 24 H 4.854416 4.719689 4.446288 2.530168 2.996352 21 22 23 24 21 H 0.000000 22 H 2.402547 0.000000 23 H 2.390422 1.799852 0.000000 24 H 2.956344 1.784919 1.793463 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.623245 1.935065 -0.267616 2 7 0 1.325436 0.552465 0.266143 3 6 0 -0.145964 0.209976 0.098756 4 6 0 -0.651320 -0.085926 -1.160465 5 6 0 -2.026645 -0.329821 -1.267338 6 6 0 -2.848118 -0.265132 -0.140011 7 6 0 -2.309324 0.041263 1.112544 8 6 0 -0.938375 0.285164 1.240790 9 1 0 -0.507248 0.527617 2.209816 10 1 0 -2.949346 0.088112 1.988365 11 1 0 -3.912460 -0.456253 -0.237223 12 1 0 -2.449209 -0.572127 -2.237864 13 1 0 -0.017944 -0.140154 -2.039831 14 6 0 2.299856 -0.498731 -0.275882 15 6 0 2.074257 -1.856364 0.364198 16 1 0 2.840564 -2.546057 -0.004347 17 1 0 2.169429 -1.816399 1.455284 18 1 0 1.094700 -2.266225 0.103940 19 1 0 2.157177 -0.522319 -1.357754 20 1 0 3.297950 -0.099508 -0.073168 21 1 0 1.476041 0.573005 1.283215 22 1 0 0.917488 2.634273 0.182567 23 1 0 2.652432 2.198424 -0.016106 24 1 0 1.486704 1.917384 -1.349750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2109048 0.8879302 0.8432163 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 528.3869188093 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.79D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.980403 -0.196484 -0.000650 0.014301 Ang= -22.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.908235726 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082829 0.000168604 0.001661260 2 7 0.008824961 -0.000486436 0.005168723 3 6 -0.013630904 -0.002254022 -0.007187951 4 6 0.005131331 -0.000935637 0.002414616 5 6 -0.002736994 0.001440271 -0.000693067 6 6 -0.000195630 -0.000930277 -0.000003649 7 6 -0.001354906 0.000558448 -0.000101878 8 6 0.003472496 0.002065267 0.001910038 9 1 0.000588649 -0.000212564 0.000224130 10 1 -0.000347780 0.000308946 -0.000227254 11 1 -0.000247173 0.000013280 -0.000162546 12 1 -0.000185831 -0.000391669 -0.000193805 13 1 0.000008366 0.000088904 -0.000481334 14 6 0.002892815 -0.001302803 -0.001825220 15 6 -0.001313900 0.000704082 0.000970025 16 1 0.000448792 -0.000139155 -0.000074853 17 1 0.000107292 0.000030801 0.000033238 18 1 -0.000690377 -0.000640185 0.000222551 19 1 0.000124064 0.000250914 -0.000107073 20 1 0.000033249 -0.000322437 0.000705614 21 1 0.000075583 0.002341809 -0.001500987 22 1 -0.000875299 0.000110216 -0.000318977 23 1 0.000218279 -0.000003374 -0.000128259 24 1 -0.000429914 -0.000462983 -0.000303342 ------------------------------------------------------------------- Cartesian Forces: Max 0.013630904 RMS 0.002486524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010499019 RMS 0.001271965 Search for a local minimum. Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.84D-04 DEPred=-8.49D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 2.6464D+00 2.0572D+00 Trust test= 1.16D+00 RLast= 6.86D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00234 0.00288 0.00440 0.02386 Eigenvalues --- 0.02763 0.02798 0.02806 0.02837 0.02862 Eigenvalues --- 0.02872 0.02877 0.02886 0.03581 0.03785 Eigenvalues --- 0.04720 0.05025 0.05283 0.05740 0.05839 Eigenvalues --- 0.05975 0.06310 0.08238 0.12016 0.15883 Eigenvalues --- 0.15981 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16023 0.16074 0.16134 Eigenvalues --- 0.17681 0.19280 0.21976 0.22025 0.22633 Eigenvalues --- 0.23398 0.25606 0.28909 0.30200 0.30280 Eigenvalues --- 0.31909 0.32099 0.32106 0.32115 0.32139 Eigenvalues --- 0.32198 0.32501 0.32558 0.33213 0.33250 Eigenvalues --- 0.33282 0.33338 0.33883 0.37544 0.46377 Eigenvalues --- 0.50005 0.50570 0.55404 0.56582 0.57150 Eigenvalues --- 0.64256 RFO step: Lambda=-8.61989748D-04 EMin= 2.13326772D-03 Quartic linear search produced a step of 0.13278. Iteration 1 RMS(Cart)= 0.08011053 RMS(Int)= 0.00165913 Iteration 2 RMS(Cart)= 0.00281282 RMS(Int)= 0.00002566 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00002561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85666 -0.00097 -0.00091 -0.00403 -0.00493 2.85172 R2 2.06115 -0.00050 0.00027 -0.00040 -0.00013 2.06101 R3 2.06304 -0.00015 0.00020 0.00028 0.00048 2.06353 R4 2.06142 -0.00055 0.00014 -0.00102 -0.00089 2.06054 R5 2.87234 -0.01050 0.00109 -0.02221 -0.02113 2.85122 R6 2.89585 -0.00189 -0.00035 -0.00416 -0.00450 2.89135 R7 1.94333 -0.00232 -0.00073 -0.00052 -0.00125 1.94208 R8 2.62432 0.00166 -0.00074 0.00244 0.00171 2.62604 R9 2.63060 -0.00025 -0.00078 -0.00221 -0.00297 2.62763 R10 2.64725 -0.00327 -0.00026 -0.00688 -0.00714 2.64011 R11 2.05050 0.00015 0.00047 0.00055 0.00101 2.05151 R12 2.63877 -0.00036 -0.00015 -0.00190 -0.00206 2.63671 R13 2.05207 -0.00046 0.00012 -0.00058 -0.00046 2.05161 R14 2.64094 -0.00123 -0.00038 -0.00386 -0.00425 2.63669 R15 2.05173 -0.00029 0.00015 -0.00010 0.00005 2.05177 R16 2.64253 -0.00202 0.00005 -0.00406 -0.00401 2.63852 R17 2.05180 -0.00046 0.00010 -0.00061 -0.00051 2.05129 R18 2.05595 -0.00017 0.00016 -0.00005 0.00011 2.05606 R19 2.86826 0.00125 -0.00023 0.00338 0.00315 2.87141 R20 2.06262 0.00028 0.00019 0.00048 0.00067 2.06329 R21 2.06721 -0.00037 0.00026 -0.00042 -0.00016 2.06706 R22 2.06899 -0.00043 0.00010 -0.00068 -0.00057 2.06842 R23 2.07106 -0.00006 0.00016 0.00049 0.00065 2.07171 R24 2.06599 -0.00055 0.00033 -0.00030 0.00002 2.06602 A1 1.88926 0.00064 -0.00000 0.00466 0.00464 1.89390 A2 1.90182 -0.00003 0.00054 -0.00036 0.00018 1.90201 A3 1.88681 0.00049 0.00071 0.00543 0.00612 1.89293 A4 1.93935 -0.00055 -0.00026 -0.00646 -0.00672 1.93263 A5 1.91648 -0.00017 -0.00014 0.00154 0.00136 1.91784 A6 1.92884 -0.00033 -0.00079 -0.00431 -0.00510 1.92375 A7 1.93683 0.00124 0.00052 0.00799 0.00852 1.94535 A8 1.95761 -0.00042 0.00177 -0.00232 -0.00054 1.95707 A9 1.87768 -0.00076 0.00025 -0.01028 -0.01007 1.86762 A10 2.00648 -0.00105 -0.00281 -0.00601 -0.00881 1.99767 A11 1.82884 0.00065 -0.00054 0.00967 0.00916 1.83799 A12 1.84460 0.00037 0.00086 0.00082 0.00166 1.84626 A13 2.09455 -0.00121 -0.00286 -0.00426 -0.00718 2.08737 A14 2.03592 0.00402 0.00169 0.01678 0.01842 2.05433 A15 2.15107 -0.00278 0.00107 -0.01150 -0.01045 2.14061 A16 2.05278 0.00184 -0.00043 0.00885 0.00844 2.06122 A17 2.13303 -0.00102 -0.00029 -0.00396 -0.00425 2.12878 A18 2.09734 -0.00081 0.00071 -0.00488 -0.00418 2.09316 A19 2.10355 -0.00030 -0.00030 -0.00218 -0.00249 2.10106 A20 2.08182 0.00016 0.00044 0.00197 0.00241 2.08423 A21 2.09781 0.00014 -0.00013 0.00021 0.00008 2.09789 A22 2.10241 -0.00034 0.00046 -0.00202 -0.00157 2.10084 A23 2.09008 0.00017 -0.00026 0.00095 0.00070 2.09078 A24 2.09069 0.00017 -0.00020 0.00107 0.00088 2.09156 A25 2.09256 0.00051 -0.00021 0.00178 0.00157 2.09413 A26 2.10037 -0.00003 -0.00018 -0.00005 -0.00023 2.10014 A27 2.09025 -0.00048 0.00039 -0.00172 -0.00133 2.08891 A28 2.06396 0.00108 -0.00059 0.00508 0.00451 2.06847 A29 2.11434 0.00012 0.00027 0.00151 0.00177 2.11611 A30 2.10488 -0.00120 0.00032 -0.00659 -0.00628 2.09860 A31 1.94970 0.00230 -0.00138 0.00634 0.00495 1.95466 A32 1.85698 -0.00097 -0.00043 0.00190 0.00145 1.85843 A33 1.83825 -0.00036 0.00122 0.00388 0.00512 1.84337 A34 1.95977 -0.00007 -0.00155 0.00049 -0.00109 1.95868 A35 1.96481 -0.00141 0.00175 -0.01114 -0.00939 1.95542 A36 1.88686 0.00048 0.00051 -0.00076 -0.00028 1.88659 A37 1.89386 -0.00002 0.00053 0.00142 0.00194 1.89580 A38 1.95445 -0.00020 0.00050 -0.00104 -0.00054 1.95391 A39 1.94777 0.00103 -0.00085 0.00416 0.00331 1.95108 A40 1.87267 0.00005 -0.00004 -0.00009 -0.00012 1.87254 A41 1.88685 -0.00037 -0.00013 -0.00139 -0.00153 1.88532 A42 1.90548 -0.00053 0.00000 -0.00320 -0.00320 1.90228 D1 0.90388 0.00088 0.00083 0.01575 0.01657 0.92045 D2 -3.10858 0.00014 -0.00108 0.01238 0.01131 -3.09728 D3 -1.08734 -0.00010 0.00106 0.00587 0.00696 -1.08038 D4 3.01501 0.00058 0.00082 0.01051 0.01131 3.02632 D5 -0.99745 -0.00016 -0.00108 0.00714 0.00605 -0.99140 D6 1.02379 -0.00040 0.00105 0.00063 0.00171 1.02549 D7 -1.17119 0.00045 0.00060 0.00830 0.00887 -1.16231 D8 1.09953 -0.00029 -0.00130 0.00493 0.00361 1.10315 D9 3.12077 -0.00053 0.00083 -0.00158 -0.00073 3.12004 D10 1.27902 -0.00034 -0.03509 -0.06310 -0.09817 1.18085 D11 -1.80279 -0.00069 -0.03313 -0.08120 -0.11441 -1.91720 D12 -0.96571 0.00004 -0.03562 -0.06188 -0.09745 -1.06316 D13 2.23566 -0.00030 -0.03366 -0.07997 -0.11369 2.12197 D14 -2.98248 -0.00029 -0.03484 -0.06599 -0.10075 -3.08323 D15 0.21889 -0.00063 -0.03288 -0.08408 -0.11699 0.10190 D16 3.04887 -0.00111 0.01311 -0.04557 -0.03246 3.01641 D17 -1.08993 -0.00045 0.01004 -0.03984 -0.02981 -1.11973 D18 0.91056 -0.00049 0.01097 -0.03814 -0.02717 0.88339 D19 -0.99998 -0.00068 0.01300 -0.04169 -0.02869 -1.02867 D20 1.14441 -0.00001 0.00993 -0.03597 -0.02604 1.11837 D21 -3.13829 -0.00005 0.01086 -0.03426 -0.02340 3.12149 D22 1.00770 -0.00020 0.01141 -0.03251 -0.02110 0.98660 D23 -3.13110 0.00047 0.00833 -0.02679 -0.01845 3.13363 D24 -1.13061 0.00042 0.00927 -0.02508 -0.01581 -1.14643 D25 -3.08789 -0.00056 0.00112 -0.01830 -0.01706 -3.10495 D26 0.06381 -0.00067 0.00178 -0.02038 -0.01849 0.04531 D27 -0.01019 0.00005 -0.00097 0.00206 0.00105 -0.00914 D28 3.14151 -0.00006 -0.00031 -0.00002 -0.00038 3.14112 D29 3.08758 0.00042 -0.00146 0.01793 0.01652 3.10410 D30 -0.05330 0.00031 -0.00063 0.01458 0.01398 -0.03933 D31 0.00789 -0.00000 0.00068 -0.00112 -0.00042 0.00747 D32 -3.13299 -0.00012 0.00151 -0.00447 -0.00296 -3.13596 D33 0.00724 -0.00005 0.00068 -0.00102 -0.00032 0.00693 D34 -3.13254 -0.00011 0.00026 -0.00348 -0.00322 -3.13576 D35 3.13894 0.00006 0.00003 0.00101 0.00108 3.14003 D36 -0.00083 0.00000 -0.00040 -0.00144 -0.00182 -0.00266 D37 -0.00239 0.00001 -0.00015 -0.00081 -0.00097 -0.00336 D38 3.14140 -0.00003 -0.00045 -0.00184 -0.00230 3.13910 D39 3.13737 0.00007 0.00028 0.00167 0.00196 3.13933 D40 -0.00202 0.00003 -0.00001 0.00064 0.00063 -0.00139 D41 -0.00005 0.00005 -0.00016 0.00182 0.00165 0.00160 D42 -3.13836 -0.00003 -0.00017 -0.00016 -0.00033 -3.13869 D43 3.13934 0.00009 0.00014 0.00284 0.00298 -3.14086 D44 0.00103 0.00002 0.00012 0.00087 0.00100 0.00203 D45 -0.00251 -0.00006 -0.00009 -0.00091 -0.00100 -0.00351 D46 3.13837 0.00006 -0.00092 0.00242 0.00153 3.13990 D47 3.13582 0.00001 -0.00007 0.00105 0.00097 3.13679 D48 -0.00649 0.00013 -0.00090 0.00439 0.00350 -0.00299 D49 -3.07078 0.00004 0.00191 -0.01029 -0.00837 -3.07915 D50 -1.00701 -0.00004 0.00249 -0.01011 -0.00760 -1.01462 D51 1.13516 -0.00012 0.00224 -0.01198 -0.00973 1.12542 D52 1.12773 -0.00027 0.00454 -0.01747 -0.01293 1.11480 D53 -3.09168 -0.00035 0.00513 -0.01730 -0.01217 -3.10385 D54 -0.94951 -0.00043 0.00487 -0.01917 -0.01430 -0.96381 D55 -1.00662 0.00020 0.00371 -0.00851 -0.00482 -1.01144 D56 1.05715 0.00013 0.00429 -0.00834 -0.00405 1.05310 D57 -3.08387 0.00005 0.00404 -0.01021 -0.00618 -3.09005 Item Value Threshold Converged? Maximum Force 0.010499 0.000450 NO RMS Force 0.001272 0.000300 NO Maximum Displacement 0.319713 0.001800 NO RMS Displacement 0.080432 0.001200 NO Predicted change in Energy=-4.862955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016274 0.508385 -0.089520 2 7 0 -0.027816 0.092166 1.360343 3 6 0 1.354395 0.045356 1.963479 4 6 0 2.066389 1.225558 2.140356 5 6 0 3.360509 1.141752 2.660051 6 6 0 3.913442 -0.098646 2.980217 7 6 0 3.178582 -1.269154 2.788693 8 6 0 1.883061 -1.203099 2.272202 9 1 0 1.306881 -2.113345 2.119684 10 1 0 3.608396 -2.233597 3.040516 11 1 0 4.920913 -0.152842 3.381367 12 1 0 3.933987 2.050958 2.812155 13 1 0 1.642869 2.194613 1.895167 14 6 0 -1.042248 0.908497 2.163796 15 6 0 -1.211537 0.374511 3.576252 16 1 0 -1.991641 0.955377 4.078343 17 1 0 -1.531270 -0.674112 3.582355 18 1 0 -0.291342 0.469318 4.158948 19 1 0 -0.687517 1.941051 2.152415 20 1 0 -1.974523 0.863271 1.593444 21 1 0 -0.367391 -0.877513 1.384504 22 1 0 0.721100 -0.137839 -0.614032 23 1 0 -0.984576 0.415493 -0.516219 24 1 0 0.353441 1.544044 -0.141265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509067 0.000000 3 C 2.493946 1.508798 0.000000 4 C 3.112821 2.505732 1.389640 0.000000 5 C 4.375523 3.777780 2.389935 1.397088 0.000000 6 C 4.997969 4.265433 2.757393 2.422909 1.395288 7 C 4.630761 3.764886 2.395115 2.807295 2.421180 8 C 3.462918 2.482066 1.390481 2.439133 2.798500 9 H 3.663293 2.687433 2.164866 3.424260 3.886520 10 H 5.497175 4.631868 3.381443 3.892792 3.405757 11 H 6.044813 5.351120 3.843142 3.404175 2.152006 12 H 5.113485 4.651936 3.375942 2.149540 1.085665 13 H 3.070531 2.738158 2.169606 1.085612 2.154960 14 C 2.521506 1.530034 2.555198 3.124852 4.436772 15 C 3.868246 2.528076 3.048506 3.678434 4.725641 16 H 4.647860 3.462551 4.061618 4.505152 5.540017 17 H 4.156424 2.790143 3.386068 4.316394 5.298821 18 H 4.259769 2.836173 2.776379 3.194606 4.004357 19 H 2.752113 2.116828 2.792627 2.845360 4.157294 20 H 2.630891 2.106800 3.447841 4.093816 5.447731 21 H 2.059286 1.027703 2.037510 3.304165 4.427380 22 H 1.090640 2.124131 2.660486 3.354892 4.395845 23 H 1.091971 2.131059 3.428803 4.125770 5.431013 24 H 1.090389 2.123236 2.770906 2.870786 4.129366 6 7 8 9 10 6 C 0.000000 7 C 1.395274 0.000000 8 C 2.417343 1.396246 0.000000 9 H 3.404951 2.159513 1.088022 0.000000 10 H 2.157477 1.085498 2.151515 2.481807 0.000000 11 H 1.085752 2.152471 3.400269 4.300773 2.483631 12 H 2.156262 3.405046 3.884165 4.972185 4.302973 13 H 3.404684 3.892877 3.426995 4.326869 4.978370 14 C 5.122474 4.790414 3.609435 3.827777 5.680659 15 C 5.181172 4.753423 3.710248 3.827982 5.506451 16 H 6.098102 5.774335 4.788996 4.912600 6.527408 17 H 5.508051 4.813178 3.695130 3.502271 5.398310 18 H 4.403658 4.115855 3.329388 3.658287 4.874895 19 H 5.100436 5.065274 4.062992 4.518498 6.055682 20 H 6.125076 5.703538 4.428493 4.461477 6.546266 21 H 4.634487 3.833935 2.441014 2.207025 4.515333 22 H 4.807412 4.347141 3.288659 3.423298 5.107289 23 H 6.039866 5.576053 4.314913 4.312051 6.384625 24 H 5.011555 4.947743 3.963754 4.404251 5.915153 11 12 13 14 15 11 H 0.000000 12 H 2.480879 0.000000 13 H 4.297082 2.471989 0.000000 14 C 6.178043 5.146698 2.989333 0.000000 15 C 6.158167 5.465412 3.779742 1.519483 0.000000 16 H 7.035434 6.157645 4.417196 2.137529 1.094560 17 H 6.476325 6.155344 4.599059 2.180849 1.096302 18 H 5.306536 4.708380 3.441296 2.176549 1.093289 19 H 6.111400 4.669651 2.358213 1.091849 2.180816 20 H 7.195568 6.148687 3.866398 1.093839 2.180037 21 H 5.699015 5.395923 3.706735 2.062173 2.661561 22 H 5.796712 5.181914 3.547685 3.452614 4.642851 23 H 7.098520 6.159958 3.985413 2.725594 4.098964 24 H 6.012500 4.669042 2.496581 2.768605 4.199630 16 17 18 19 20 16 H 0.000000 17 H 1.764420 0.000000 18 H 1.770245 1.782502 0.000000 19 H 2.526161 3.097697 2.519748 0.000000 20 H 2.486664 2.552604 3.093559 1.769306 0.000000 21 H 3.640664 2.495303 3.085008 2.938788 2.378415 22 H 5.529237 4.792747 4.916809 3.736203 3.625128 23 H 4.734517 4.276029 4.726590 3.088232 2.373011 24 H 4.863232 4.726277 4.479130 2.549936 2.981960 21 22 23 24 21 H 0.000000 22 H 2.392922 0.000000 23 H 2.380237 1.795849 0.000000 24 H 2.951526 1.785332 1.790114 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.652891 1.912687 0.326518 2 7 0 1.327156 0.441708 0.412542 3 6 0 -0.139750 0.186009 0.169072 4 6 0 -0.675571 0.411795 -1.093075 5 6 0 -2.045987 0.207620 -1.272311 6 6 0 -2.843931 -0.203176 -0.203966 7 6 0 -2.281449 -0.418581 1.054607 8 6 0 -0.913177 -0.221180 1.250481 9 1 0 -0.470466 -0.386399 2.230533 10 1 0 -2.902370 -0.740759 1.884645 11 1 0 -3.908323 -0.356746 -0.353438 12 1 0 -2.486170 0.372394 -2.250962 13 1 0 -0.061370 0.730028 -1.929759 14 6 0 2.268857 -0.408196 -0.442950 15 6 0 2.052960 -1.895726 -0.220528 16 1 0 2.793770 -2.447992 -0.807268 17 1 0 2.193112 -2.177660 0.829591 18 1 0 1.058728 -2.214454 -0.544866 19 1 0 2.093471 -0.116006 -1.480254 20 1 0 3.280078 -0.094619 -0.168022 21 1 0 1.495275 0.152948 1.384410 22 1 0 0.978978 2.455976 0.989975 23 1 0 2.692773 2.064067 0.623387 24 1 0 1.503355 2.239752 -0.702859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2045663 0.8935228 0.8455714 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.0282031729 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.69D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.984830 -0.173451 -0.003961 0.003072 Ang= -19.99 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.908876515 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000510971 0.000663854 -0.000683051 2 7 0.006042928 -0.001888349 0.003406627 3 6 -0.008756449 -0.000505190 -0.004760996 4 6 0.002310245 0.001217567 0.001667767 5 6 -0.001013986 0.001583025 -0.000471611 6 6 0.001276976 -0.000730393 0.000653915 7 6 -0.000080201 -0.000527996 0.000165583 8 6 0.000782881 -0.000354021 0.000894065 9 1 0.000151334 -0.000008737 0.000007438 10 1 -0.000279043 0.000109697 -0.000220445 11 1 -0.000261566 -0.000015941 -0.000084480 12 1 -0.000241085 -0.000194609 -0.000149072 13 1 -0.000025489 -0.000041496 -0.000349653 14 6 0.000363012 0.000039480 -0.000111410 15 6 -0.000151559 -0.000000805 0.000572341 16 1 0.000280847 0.000058496 -0.000336858 17 1 -0.000007030 0.000204735 -0.000106833 18 1 -0.000424615 -0.000310478 0.000001864 19 1 0.000460470 -0.000091575 -0.000103829 20 1 0.000224860 -0.000441149 0.000110718 21 1 0.000198995 0.001557216 -0.000484571 22 1 -0.000296292 0.000079906 0.000222161 23 1 0.000193095 -0.000021376 0.000267753 24 1 -0.000237356 -0.000381861 -0.000107425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756449 RMS 0.001560852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006695605 RMS 0.000750776 Search for a local minimum. Step number 7 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -6.41D-04 DEPred=-4.86D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 3.4599D+00 8.4525D-01 Trust test= 1.32D+00 RLast= 2.82D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00259 0.00279 0.00418 0.02205 Eigenvalues --- 0.02732 0.02789 0.02807 0.02837 0.02860 Eigenvalues --- 0.02871 0.02877 0.02887 0.03592 0.03748 Eigenvalues --- 0.04757 0.04840 0.05280 0.05711 0.05819 Eigenvalues --- 0.05889 0.06284 0.08308 0.11834 0.15193 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16018 0.16035 0.16104 0.16210 Eigenvalues --- 0.16962 0.19018 0.20819 0.22025 0.22031 Eigenvalues --- 0.23024 0.25846 0.28862 0.30067 0.30514 Eigenvalues --- 0.31910 0.32088 0.32101 0.32114 0.32126 Eigenvalues --- 0.32192 0.32451 0.32556 0.33210 0.33240 Eigenvalues --- 0.33278 0.33338 0.33833 0.35583 0.38580 Eigenvalues --- 0.50037 0.50529 0.55334 0.56258 0.57143 Eigenvalues --- 0.66505 RFO step: Lambda=-2.57524739D-04 EMin= 2.32699856D-03 Quartic linear search produced a step of 0.59704. Iteration 1 RMS(Cart)= 0.03359777 RMS(Int)= 0.00065349 Iteration 2 RMS(Cart)= 0.00080781 RMS(Int)= 0.00004942 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00004942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85172 0.00036 -0.00295 0.00422 0.00128 2.85300 R2 2.06101 -0.00035 -0.00008 -0.00062 -0.00070 2.06031 R3 2.06353 -0.00028 0.00029 -0.00075 -0.00046 2.06307 R4 2.06054 -0.00043 -0.00053 -0.00082 -0.00135 2.05918 R5 2.85122 -0.00670 -0.01261 -0.01737 -0.02998 2.82123 R6 2.89135 -0.00077 -0.00269 -0.00187 -0.00456 2.88679 R7 1.94208 -0.00155 -0.00075 -0.00223 -0.00297 1.93910 R8 2.62604 0.00221 0.00102 0.00477 0.00582 2.63186 R9 2.62763 0.00098 -0.00177 0.00288 0.00113 2.62876 R10 2.64011 -0.00071 -0.00426 -0.00056 -0.00482 2.63529 R11 2.05151 0.00005 0.00061 0.00014 0.00074 2.05225 R12 2.63671 0.00132 -0.00123 0.00280 0.00154 2.63825 R13 2.05161 -0.00031 -0.00027 -0.00050 -0.00077 2.05084 R14 2.63669 0.00055 -0.00254 0.00150 -0.00107 2.63562 R15 2.05177 -0.00027 0.00003 -0.00055 -0.00052 2.05125 R16 2.63852 0.00010 -0.00240 0.00045 -0.00194 2.63658 R17 2.05129 -0.00026 -0.00030 -0.00023 -0.00053 2.05076 R18 2.05606 -0.00007 0.00007 0.00028 0.00034 2.05641 R19 2.87141 0.00017 0.00188 -0.00049 0.00139 2.87280 R20 2.06329 0.00006 0.00040 0.00013 0.00053 2.06382 R21 2.06706 -0.00023 -0.00009 -0.00028 -0.00037 2.06669 R22 2.06842 -0.00032 -0.00034 -0.00063 -0.00097 2.06745 R23 2.07171 -0.00019 0.00039 -0.00048 -0.00009 2.07162 R24 2.06602 -0.00038 0.00001 -0.00063 -0.00062 2.06540 A1 1.89390 -0.00012 0.00277 -0.00182 0.00093 1.89483 A2 1.90201 -0.00031 0.00011 -0.00261 -0.00250 1.89950 A3 1.89293 0.00029 0.00365 0.00166 0.00530 1.89823 A4 1.93263 0.00011 -0.00401 0.00095 -0.00306 1.92957 A5 1.91784 0.00004 0.00081 0.00087 0.00165 1.91949 A6 1.92375 -0.00001 -0.00304 0.00089 -0.00214 1.92160 A7 1.94535 0.00119 0.00509 0.00674 0.01180 1.95715 A8 1.95707 -0.00052 -0.00033 -0.00607 -0.00639 1.95068 A9 1.86762 -0.00039 -0.00601 -0.00140 -0.00749 1.86013 A10 1.99767 -0.00083 -0.00526 -0.00289 -0.00811 1.98956 A11 1.83799 0.00020 0.00547 0.00367 0.00917 1.84716 A12 1.84626 0.00037 0.00099 0.00031 0.00128 1.84754 A13 2.08737 0.00018 -0.00429 0.00704 0.00258 2.08995 A14 2.05433 0.00094 0.01100 -0.00140 0.00942 2.06376 A15 2.14061 -0.00111 -0.00624 -0.00494 -0.01125 2.12936 A16 2.06122 0.00062 0.00504 0.00245 0.00753 2.06875 A17 2.12878 -0.00045 -0.00254 -0.00126 -0.00383 2.12494 A18 2.09316 -0.00016 -0.00249 -0.00114 -0.00366 2.08949 A19 2.10106 0.00003 -0.00148 0.00093 -0.00056 2.10050 A20 2.08423 -0.00015 0.00144 -0.00182 -0.00038 2.08386 A21 2.09789 0.00012 0.00005 0.00089 0.00094 2.09883 A22 2.10084 -0.00025 -0.00094 -0.00199 -0.00296 2.09788 A23 2.09078 0.00016 0.00042 0.00134 0.00177 2.09255 A24 2.09156 0.00009 0.00052 0.00066 0.00120 2.09276 A25 2.09413 0.00027 0.00094 0.00083 0.00177 2.09590 A26 2.10014 0.00012 -0.00014 0.00152 0.00138 2.10152 A27 2.08891 -0.00039 -0.00080 -0.00235 -0.00315 2.08576 A28 2.06847 0.00045 0.00269 0.00277 0.00551 2.07398 A29 2.11611 -0.00010 0.00106 -0.00159 -0.00056 2.11556 A30 2.09860 -0.00035 -0.00375 -0.00118 -0.00496 2.09364 A31 1.95466 0.00115 0.00296 0.00201 0.00497 1.95962 A32 1.85843 -0.00074 0.00087 -0.00468 -0.00382 1.85461 A33 1.84337 -0.00035 0.00306 -0.00208 0.00099 1.84437 A34 1.95868 0.00005 -0.00065 0.00277 0.00211 1.96078 A35 1.95542 -0.00053 -0.00561 -0.00219 -0.00781 1.94761 A36 1.88659 0.00037 -0.00016 0.00387 0.00369 1.89028 A37 1.89580 -0.00046 0.00116 -0.00485 -0.00369 1.89211 A38 1.95391 -0.00020 -0.00032 -0.00205 -0.00238 1.95153 A39 1.95108 0.00058 0.00198 0.00465 0.00663 1.95771 A40 1.87254 0.00023 -0.00007 0.00093 0.00084 1.87339 A41 1.88532 -0.00001 -0.00091 0.00070 -0.00021 1.88512 A42 1.90228 -0.00015 -0.00191 0.00054 -0.00136 1.90092 D1 0.92045 0.00050 0.00989 -0.00825 0.00164 0.92209 D2 -3.09728 -0.00007 0.00675 -0.01160 -0.00487 -3.10214 D3 -1.08038 -0.00013 0.00416 -0.01530 -0.01110 -1.09148 D4 3.02632 0.00037 0.00675 -0.00973 -0.00299 3.02333 D5 -0.99140 -0.00019 0.00361 -0.01309 -0.00950 -1.00090 D6 1.02549 -0.00026 0.00102 -0.01679 -0.01573 1.00976 D7 -1.16231 0.00035 0.00530 -0.00920 -0.00393 -1.16624 D8 1.10315 -0.00022 0.00216 -0.01255 -0.01044 1.09271 D9 3.12004 -0.00028 -0.00044 -0.01626 -0.01667 3.10337 D10 1.18085 -0.00013 -0.05861 0.05095 -0.00761 1.17325 D11 -1.91720 -0.00047 -0.06831 0.03351 -0.03497 -1.95217 D12 -1.06316 0.00026 -0.05818 0.05591 -0.00216 -1.06533 D13 2.12197 -0.00008 -0.06788 0.03847 -0.02953 2.09244 D14 -3.08323 0.00011 -0.06015 0.05470 -0.00527 -3.08850 D15 0.10190 -0.00023 -0.06985 0.03726 -0.03263 0.06927 D16 3.01641 -0.00062 -0.01938 -0.02341 -0.04281 2.97361 D17 -1.11973 -0.00034 -0.01780 -0.02190 -0.03972 -1.15945 D18 0.88339 -0.00041 -0.01622 -0.02053 -0.03678 0.84661 D19 -1.02867 -0.00016 -0.01713 -0.02193 -0.03904 -1.06771 D20 1.11837 0.00013 -0.01555 -0.02041 -0.03595 1.08242 D21 3.12149 0.00006 -0.01397 -0.01905 -0.03301 3.08848 D22 0.98660 -0.00011 -0.01260 -0.01878 -0.03136 0.95524 D23 3.13363 0.00017 -0.01102 -0.01727 -0.02827 3.10537 D24 -1.14643 0.00010 -0.00944 -0.01590 -0.02533 -1.17176 D25 -3.10495 -0.00032 -0.01019 -0.01173 -0.02172 -3.12667 D26 0.04531 -0.00044 -0.01104 -0.01801 -0.02888 0.01644 D27 -0.00914 0.00010 0.00063 0.00672 0.00726 -0.00188 D28 3.14112 -0.00003 -0.00023 0.00044 0.00010 3.14123 D29 3.10410 0.00031 0.00986 0.01216 0.02206 3.12616 D30 -0.03933 0.00030 0.00834 0.01311 0.02146 -0.01787 D31 0.00747 -0.00008 -0.00025 -0.00616 -0.00634 0.00113 D32 -3.13596 -0.00010 -0.00177 -0.00522 -0.00694 3.14029 D33 0.00693 -0.00007 -0.00019 -0.00431 -0.00448 0.00245 D34 -3.13576 -0.00009 -0.00192 -0.00367 -0.00560 -3.14135 D35 3.14003 0.00005 0.00065 0.00184 0.00253 -3.14063 D36 -0.00266 0.00004 -0.00109 0.00247 0.00141 -0.00125 D37 -0.00336 0.00003 -0.00058 0.00163 0.00104 -0.00232 D38 3.13910 0.00001 -0.00137 0.00144 0.00006 3.13916 D39 3.13933 0.00005 0.00117 0.00099 0.00217 3.14150 D40 -0.00139 0.00002 0.00038 0.00080 0.00119 -0.00020 D41 0.00160 -0.00001 0.00098 -0.00103 -0.00006 0.00154 D42 -3.13869 -0.00003 -0.00020 -0.00098 -0.00118 -3.13987 D43 -3.14086 0.00001 0.00178 -0.00084 0.00093 -3.13994 D44 0.00203 -0.00001 0.00060 -0.00079 -0.00019 0.00184 D45 -0.00351 0.00003 -0.00059 0.00315 0.00258 -0.00094 D46 3.13990 0.00004 0.00091 0.00222 0.00317 -3.14012 D47 3.13679 0.00005 0.00058 0.00311 0.00369 3.14048 D48 -0.00299 0.00007 0.00209 0.00217 0.00428 0.00129 D49 -3.07915 -0.00004 -0.00500 -0.02366 -0.02865 -3.10780 D50 -1.01462 -0.00017 -0.00454 -0.02685 -0.03137 -1.04599 D51 1.12542 -0.00009 -0.00581 -0.02423 -0.03003 1.09539 D52 1.11480 0.00006 -0.00772 -0.02098 -0.02870 1.08610 D53 -3.10385 -0.00007 -0.00727 -0.02416 -0.03142 -3.13527 D54 -0.96381 0.00001 -0.00854 -0.02154 -0.03008 -0.99389 D55 -1.01144 -0.00007 -0.00288 -0.02644 -0.02933 -1.04077 D56 1.05310 -0.00020 -0.00242 -0.02963 -0.03205 1.02104 D57 -3.09005 -0.00012 -0.00369 -0.02701 -0.03071 -3.12076 Item Value Threshold Converged? Maximum Force 0.006696 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.186755 0.001800 NO RMS Displacement 0.033553 0.001200 NO Predicted change in Energy=-2.431190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001042 0.515987 -0.093897 2 7 0 -0.016401 0.092492 1.355151 3 6 0 1.355611 0.044443 1.941770 4 6 0 2.075312 1.224334 2.113693 5 6 0 3.361526 1.148256 2.647167 6 6 0 3.908724 -0.087984 2.995578 7 6 0 3.170933 -1.257718 2.815016 8 6 0 1.882484 -1.196900 2.283198 9 1 0 1.308178 -2.110751 2.144492 10 1 0 3.592344 -2.220311 3.086159 11 1 0 4.911453 -0.138835 3.408135 12 1 0 3.934802 2.059013 2.787368 13 1 0 1.660056 2.191283 1.845398 14 6 0 -1.013699 0.910333 2.173785 15 6 0 -1.211821 0.346182 3.571480 16 1 0 -1.959588 0.955818 4.087355 17 1 0 -1.590170 -0.682389 3.545768 18 1 0 -0.291370 0.370492 4.160329 19 1 0 -0.630782 1.933015 2.189249 20 1 0 -1.944851 0.900837 1.600267 21 1 0 -0.363075 -0.873112 1.374305 22 1 0 0.695108 -0.124898 -0.635493 23 1 0 -1.009253 0.416800 -0.500766 24 1 0 0.325900 1.553817 -0.152256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.509742 0.000000 3 C 2.491345 1.492933 0.000000 4 C 3.112307 2.496340 1.392720 0.000000 5 C 4.384069 3.767537 2.395763 1.394536 0.000000 6 C 5.019552 4.257955 2.765219 2.421012 1.396103 7 C 4.655022 3.756777 2.398661 2.802289 2.419340 8 C 3.483135 2.475796 1.391079 2.434808 2.796389 9 H 3.691096 2.689209 2.165227 3.422314 3.884590 10 H 5.523813 4.622607 3.382561 3.887501 3.404884 11 H 6.068412 5.343407 3.850692 3.402574 2.153589 12 H 5.116002 4.640092 3.380200 2.146679 1.085256 13 H 3.053969 2.730526 2.170459 1.086006 2.150754 14 C 2.514630 1.527622 2.533225 3.105511 4.407187 15 C 3.863911 2.530910 3.055930 3.701559 4.734256 16 H 4.638127 3.462116 4.052737 4.499762 5.515925 17 H 4.148324 2.806420 3.432014 4.372893 5.355189 18 H 4.266603 2.832299 2.782240 3.243294 4.029669 19 H 2.759945 2.112039 2.752037 2.798371 4.094394 20 H 2.607047 2.105332 3.426818 4.065706 5.414319 21 H 2.053358 1.026129 2.029238 3.300258 4.424789 22 H 1.090268 2.125127 2.665939 3.359079 4.416624 23 H 1.091728 2.129638 3.420119 4.123354 5.435828 24 H 1.089673 2.127184 2.779111 2.881583 4.149250 6 7 8 9 10 6 C 0.000000 7 C 1.394710 0.000000 8 C 2.417195 1.395217 0.000000 9 H 3.402760 2.155719 1.088205 0.000000 10 H 2.157573 1.085215 2.148427 2.473087 0.000000 11 H 1.085474 2.152463 3.399947 4.297538 2.485208 12 H 2.157227 3.403669 3.881645 4.969846 4.303391 13 H 3.402129 3.888254 3.423584 4.326750 4.973469 14 C 5.089424 4.756340 3.583333 3.810370 5.643492 15 C 5.171087 4.727924 3.689918 3.797790 5.468311 16 H 6.059586 5.730692 4.759274 4.884348 6.474113 17 H 5.558225 4.851093 3.730701 3.521961 5.425394 18 H 4.382652 4.055672 3.271999 3.574733 4.790547 19 H 5.034056 5.002539 4.015184 4.484820 5.990773 20 H 6.098279 5.683856 4.417622 4.466323 6.527632 21 H 4.636078 3.835724 2.444066 2.217662 4.515610 22 H 4.849059 4.395339 3.328334 3.470992 5.160953 23 H 6.055223 5.592171 4.326272 4.330865 6.402741 24 H 5.043906 4.980325 3.990091 4.434971 5.949877 11 12 13 14 15 11 H 0.000000 12 H 2.483896 0.000000 13 H 4.294552 2.465618 0.000000 14 C 6.142622 5.116992 2.982891 0.000000 15 C 6.144624 5.480542 3.825105 1.520220 0.000000 16 H 6.990766 6.136027 4.433346 2.135070 1.094047 17 H 6.525757 6.214159 4.659744 2.179775 1.096252 18 H 5.281532 4.753594 3.533023 2.181638 1.092960 19 H 6.041077 4.606319 2.330852 1.092128 2.183165 20 H 7.166464 6.109083 3.836755 1.093643 2.175007 21 H 5.700550 5.391275 3.702094 2.059892 2.652288 22 H 5.841976 5.194330 3.528546 3.447284 4.642943 23 H 7.116389 6.160549 3.972214 2.719709 4.077893 24 H 6.047210 4.681963 2.485348 2.760265 4.205850 16 17 18 19 20 16 H 0.000000 17 H 1.764514 0.000000 18 H 1.769430 1.781327 0.000000 19 H 2.514646 3.098533 2.538078 0.000000 20 H 2.487739 2.533254 3.093409 1.771741 0.000000 21 H 3.640670 2.501478 3.051823 2.934306 2.387461 22 H 5.524549 4.797524 4.921226 3.737935 3.608343 23 H 4.716410 4.233216 4.716281 3.111001 2.350314 24 H 4.853386 4.727295 4.514385 2.557670 2.941773 21 22 23 24 21 H 0.000000 22 H 2.391414 0.000000 23 H 2.365863 1.793442 0.000000 24 H 2.948738 1.785473 1.787988 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.684536 1.884033 0.417355 2 7 0 1.322949 0.418278 0.429274 3 6 0 -0.133390 0.196135 0.187249 4 6 0 -0.681318 0.499668 -1.056661 5 6 0 -2.047869 0.299318 -1.249347 6 6 0 -2.841988 -0.192230 -0.211628 7 6 0 -2.273187 -0.489672 1.026601 8 6 0 -0.907203 -0.295136 1.233656 9 1 0 -0.465351 -0.529204 2.200180 10 1 0 -2.886998 -0.873432 1.835091 11 1 0 -3.905320 -0.343237 -0.369035 12 1 0 -2.489527 0.530978 -2.213220 13 1 0 -0.073378 0.883337 -1.870674 14 6 0 2.235985 -0.397843 -0.483930 15 6 0 2.039843 -1.894850 -0.306256 16 1 0 2.744876 -2.415788 -0.960849 17 1 0 2.250704 -2.214239 0.721020 18 1 0 1.029710 -2.213323 -0.576015 19 1 0 2.022003 -0.069140 -1.503199 20 1 0 3.255447 -0.092801 -0.231538 21 1 0 1.503408 0.079945 1.381065 22 1 0 1.029950 2.408724 1.113702 23 1 0 2.728666 1.991905 0.717397 24 1 0 1.542713 2.271794 -0.591067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2008191 0.8982935 0.8465782 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.5476501930 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.64D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.027804 -0.002031 0.002443 Ang= -3.21 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.909108204 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402823 0.000202989 -0.001372445 2 7 0.001177805 -0.000929860 0.000052114 3 6 -0.000588066 0.000284726 -0.000181879 4 6 -0.000327092 0.001188660 -0.000280399 5 6 0.000335818 0.000493482 -0.000068742 6 6 0.000837823 -0.000279668 0.000366643 7 6 0.000700074 -0.000627571 0.000245628 8 6 -0.000844993 -0.000922013 0.000003999 9 1 -0.000093115 0.000125051 -0.000149112 10 1 -0.000040051 0.000028672 -0.000027861 11 1 -0.000120366 0.000022709 0.000019719 12 1 -0.000067463 -0.000005129 -0.000000917 13 1 -0.000002888 -0.000158917 -0.000163907 14 6 -0.001223580 0.000807903 0.000921444 15 6 0.000132612 -0.000319903 0.000006180 16 1 0.000003040 0.000057674 -0.000043999 17 1 -0.000040960 0.000159311 -0.000078088 18 1 -0.000017139 0.000152382 -0.000160267 19 1 -0.000080316 -0.000337321 0.000067748 20 1 0.000191508 -0.000001613 -0.000036223 21 1 0.000098726 0.000063279 0.000037027 22 1 0.000168107 -0.000005181 0.000284762 23 1 0.000060830 -0.000012473 0.000271175 24 1 0.000142510 0.000012811 0.000287398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372445 RMS 0.000440648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001315002 RMS 0.000261084 Search for a local minimum. Step number 8 out of a maximum of 133 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 6 7 8 DE= -2.32D-04 DEPred=-2.43D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 3.4599D+00 5.0224D-01 Trust test= 9.53D-01 RLast= 1.67D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00244 0.00275 0.00415 0.02290 Eigenvalues --- 0.02713 0.02786 0.02809 0.02836 0.02862 Eigenvalues --- 0.02872 0.02877 0.02888 0.03611 0.03749 Eigenvalues --- 0.04765 0.04917 0.05259 0.05731 0.05840 Eigenvalues --- 0.05890 0.06220 0.08351 0.11967 0.15770 Eigenvalues --- 0.15987 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16011 0.16019 0.16064 0.16093 0.16321 Eigenvalues --- 0.17164 0.19036 0.20994 0.22025 0.22062 Eigenvalues --- 0.23018 0.25908 0.28879 0.30310 0.31204 Eigenvalues --- 0.31905 0.32100 0.32112 0.32117 0.32157 Eigenvalues --- 0.32222 0.32404 0.32593 0.33161 0.33224 Eigenvalues --- 0.33269 0.33338 0.33827 0.34145 0.38836 Eigenvalues --- 0.50069 0.50505 0.55360 0.56345 0.57170 Eigenvalues --- 0.67102 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.94620247D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32882 -0.32882 Iteration 1 RMS(Cart)= 0.03876854 RMS(Int)= 0.00038077 Iteration 2 RMS(Cart)= 0.00063211 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85300 0.00056 0.00042 0.00066 0.00108 2.85408 R2 2.06031 -0.00003 -0.00023 0.00030 0.00006 2.06037 R3 2.06307 -0.00016 -0.00015 -0.00027 -0.00042 2.06265 R4 2.05918 0.00004 -0.00044 0.00040 -0.00004 2.05914 R5 2.82123 -0.00029 -0.00986 0.00708 -0.00278 2.81846 R6 2.88679 0.00132 -0.00150 0.00584 0.00434 2.89113 R7 1.93910 -0.00009 -0.00098 0.00022 -0.00076 1.93834 R8 2.63186 0.00072 0.00191 -0.00053 0.00139 2.63325 R9 2.62876 0.00074 0.00037 0.00010 0.00048 2.62924 R10 2.63529 0.00075 -0.00159 0.00205 0.00046 2.63575 R11 2.05225 -0.00010 0.00024 -0.00020 0.00004 2.05230 R12 2.63825 0.00101 0.00051 0.00132 0.00182 2.64007 R13 2.05084 -0.00004 -0.00025 0.00010 -0.00015 2.05069 R14 2.63562 0.00067 -0.00035 0.00093 0.00057 2.63620 R15 2.05125 -0.00010 -0.00017 -0.00013 -0.00030 2.05095 R16 2.63658 0.00099 -0.00064 0.00235 0.00172 2.63829 R17 2.05076 -0.00005 -0.00018 0.00001 -0.00017 2.05059 R18 2.05641 -0.00004 0.00011 -0.00024 -0.00013 2.05628 R19 2.87280 -0.00028 0.00046 -0.00160 -0.00114 2.87166 R20 2.06382 -0.00034 0.00017 -0.00101 -0.00083 2.06299 R21 2.06669 -0.00014 -0.00012 -0.00017 -0.00029 2.06639 R22 2.06745 0.00001 -0.00032 0.00031 -0.00001 2.06744 R23 2.07162 -0.00013 -0.00003 -0.00031 -0.00034 2.07127 R24 2.06540 -0.00010 -0.00020 0.00002 -0.00019 2.06521 A1 1.89483 -0.00031 0.00031 -0.00256 -0.00225 1.89257 A2 1.89950 -0.00017 -0.00082 0.00007 -0.00075 1.89875 A3 1.89823 -0.00037 0.00174 -0.00286 -0.00112 1.89711 A4 1.92957 0.00032 -0.00101 0.00347 0.00246 1.93203 A5 1.91949 0.00022 0.00054 0.00001 0.00055 1.92004 A6 1.92160 0.00029 -0.00071 0.00169 0.00099 1.92259 A7 1.95715 -0.00019 0.00388 -0.00225 0.00163 1.95878 A8 1.95068 -0.00002 -0.00210 0.00362 0.00152 1.95220 A9 1.86013 0.00012 -0.00246 0.00189 -0.00059 1.85955 A10 1.98956 0.00027 -0.00267 0.00064 -0.00202 1.98754 A11 1.84716 -0.00006 0.00302 -0.00378 -0.00076 1.84640 A12 1.84754 -0.00013 0.00042 -0.00037 0.00004 1.84758 A13 2.08995 0.00025 0.00085 -0.00261 -0.00181 2.08814 A14 2.06376 -0.00056 0.00310 -0.00252 0.00053 2.06429 A15 2.12936 0.00030 -0.00370 0.00499 0.00127 2.13064 A16 2.06875 -0.00030 0.00247 -0.00355 -0.00107 2.06768 A17 2.12494 0.00002 -0.00126 0.00039 -0.00088 2.12407 A18 2.08949 0.00028 -0.00120 0.00316 0.00195 2.09144 A19 2.10050 0.00016 -0.00018 0.00054 0.00035 2.10085 A20 2.08386 -0.00013 -0.00012 -0.00012 -0.00024 2.08362 A21 2.09883 -0.00003 0.00031 -0.00042 -0.00011 2.09872 A22 2.09788 0.00002 -0.00097 0.00124 0.00026 2.09813 A23 2.09255 -0.00002 0.00058 -0.00079 -0.00021 2.09234 A24 2.09276 0.00000 0.00039 -0.00045 -0.00005 2.09271 A25 2.09590 -0.00011 0.00058 -0.00087 -0.00029 2.09561 A26 2.10152 0.00008 0.00046 -0.00011 0.00034 2.10187 A27 2.08576 0.00003 -0.00104 0.00098 -0.00005 2.08571 A28 2.07398 -0.00007 0.00181 -0.00235 -0.00052 2.07346 A29 2.11556 -0.00016 -0.00018 -0.00060 -0.00079 2.11477 A30 2.09364 0.00023 -0.00163 0.00295 0.00131 2.09495 A31 1.95962 -0.00009 0.00163 -0.00231 -0.00068 1.95894 A32 1.85461 0.00005 -0.00126 0.00031 -0.00095 1.85366 A33 1.84437 -0.00005 0.00033 0.00017 0.00050 1.84487 A34 1.96078 -0.00003 0.00069 -0.00238 -0.00169 1.95909 A35 1.94761 0.00011 -0.00257 0.00417 0.00160 1.94921 A36 1.89028 -0.00000 0.00121 0.00008 0.00129 1.89157 A37 1.89211 -0.00007 -0.00121 0.00038 -0.00084 1.89127 A38 1.95153 -0.00004 -0.00078 0.00119 0.00041 1.95194 A39 1.95771 -0.00022 0.00218 -0.00387 -0.00169 1.95603 A40 1.87339 0.00005 0.00028 0.00011 0.00039 1.87378 A41 1.88512 0.00009 -0.00007 0.00017 0.00010 1.88522 A42 1.90092 0.00019 -0.00045 0.00212 0.00168 1.90260 D1 0.92209 -0.00019 0.00054 -0.00279 -0.00225 0.91985 D2 -3.10214 0.00001 -0.00160 -0.00073 -0.00233 -3.10448 D3 -1.09148 -0.00008 -0.00365 0.00180 -0.00184 -1.09332 D4 3.02333 -0.00008 -0.00098 -0.00006 -0.00105 3.02229 D5 -1.00090 0.00012 -0.00312 0.00200 -0.00113 -1.00203 D6 1.00976 0.00003 -0.00517 0.00453 -0.00063 1.00913 D7 -1.16624 -0.00005 -0.00129 0.00034 -0.00095 -1.16719 D8 1.09271 0.00015 -0.00343 0.00240 -0.00104 1.09167 D9 3.10337 0.00005 -0.00548 0.00493 -0.00054 3.10283 D10 1.17325 -0.00017 -0.00250 -0.05215 -0.05464 1.11860 D11 -1.95217 -0.00010 -0.01150 -0.04277 -0.05431 -2.00648 D12 -1.06533 -0.00021 -0.00071 -0.05577 -0.05646 -1.12178 D13 2.09244 -0.00014 -0.00971 -0.04639 -0.05613 2.03631 D14 -3.08850 -0.00016 -0.00173 -0.05327 -0.05496 3.13973 D15 0.06927 -0.00009 -0.01073 -0.04388 -0.05463 0.01464 D16 2.97361 0.00005 -0.01408 0.00929 -0.00479 2.96881 D17 -1.15945 -0.00000 -0.01306 0.00511 -0.00796 -1.16741 D18 0.84661 -0.00000 -0.01209 0.00541 -0.00669 0.83992 D19 -1.06771 0.00000 -0.01284 0.00991 -0.00292 -1.07063 D20 1.08242 -0.00005 -0.01182 0.00573 -0.00609 1.07633 D21 3.08848 -0.00005 -0.01086 0.00603 -0.00482 3.08366 D22 0.95524 -0.00000 -0.01031 0.00541 -0.00489 0.95035 D23 3.10537 -0.00006 -0.00930 0.00123 -0.00806 3.09731 D24 -1.17176 -0.00006 -0.00833 0.00154 -0.00679 -1.17855 D25 -3.12667 0.00005 -0.00714 0.00650 -0.00061 -3.12728 D26 0.01644 -0.00003 -0.00950 0.00613 -0.00333 0.01310 D27 -0.00188 -0.00003 0.00239 -0.00332 -0.00096 -0.00284 D28 3.14123 -0.00011 0.00003 -0.00370 -0.00369 3.13754 D29 3.12616 -0.00004 0.00725 -0.00675 0.00050 3.12666 D30 -0.01787 0.00000 0.00706 -0.00425 0.00280 -0.01507 D31 0.00113 0.00003 -0.00208 0.00293 0.00087 0.00200 D32 3.14029 0.00007 -0.00228 0.00543 0.00317 -3.13973 D33 0.00245 -0.00001 -0.00147 0.00116 -0.00031 0.00214 D34 -3.14135 0.00001 -0.00184 0.00162 -0.00023 -3.14158 D35 -3.14063 0.00007 0.00083 0.00152 0.00236 -3.13827 D36 -0.00125 0.00009 0.00046 0.00198 0.00245 0.00120 D37 -0.00232 0.00005 0.00034 0.00131 0.00165 -0.00067 D38 3.13916 0.00004 0.00002 0.00074 0.00076 3.13992 D39 3.14150 0.00003 0.00071 0.00085 0.00156 -3.14012 D40 -0.00020 0.00002 0.00039 0.00028 0.00067 0.00047 D41 0.00154 -0.00005 -0.00002 -0.00172 -0.00174 -0.00020 D42 -3.13987 -0.00004 -0.00039 -0.00132 -0.00170 -3.14157 D43 -3.13994 -0.00004 0.00030 -0.00115 -0.00085 -3.14079 D44 0.00184 -0.00002 -0.00006 -0.00075 -0.00081 0.00103 D45 -0.00094 0.00001 0.00085 -0.00035 0.00050 -0.00044 D46 -3.14012 -0.00004 0.00104 -0.00282 -0.00177 3.14129 D47 3.14048 -0.00000 0.00121 -0.00076 0.00046 3.14093 D48 0.00129 -0.00005 0.00141 -0.00322 -0.00181 -0.00052 D49 -3.10780 -0.00001 -0.00942 0.00352 -0.00589 -3.11369 D50 -1.04599 -0.00001 -0.01032 0.00461 -0.00570 -1.05169 D51 1.09539 0.00004 -0.00987 0.00542 -0.00445 1.09094 D52 1.08610 0.00000 -0.00944 0.00644 -0.00300 1.08310 D53 -3.13527 0.00000 -0.01033 0.00752 -0.00281 -3.13808 D54 -0.99389 0.00006 -0.00989 0.00834 -0.00156 -0.99545 D55 -1.04077 -0.00006 -0.00964 0.00502 -0.00462 -1.04539 D56 1.02104 -0.00006 -0.01054 0.00611 -0.00443 1.01661 D57 -3.12076 -0.00000 -0.01010 0.00692 -0.00318 -3.12394 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.153095 0.001800 NO RMS Displacement 0.038781 0.001200 NO Predicted change in Energy=-3.538801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000747 0.548094 -0.092893 2 7 0 -0.012927 0.100837 1.349611 3 6 0 1.356775 0.050205 1.937670 4 6 0 2.094213 1.225209 2.069084 5 6 0 3.379076 1.147235 2.606164 6 6 0 3.907173 -0.085344 2.998153 7 6 0 3.152143 -1.249733 2.856047 8 6 0 1.864109 -1.187313 2.321038 9 1 0 1.275812 -2.095975 2.210207 10 1 0 3.558888 -2.208921 3.159392 11 1 0 4.908452 -0.137084 3.413688 12 1 0 3.966452 2.053165 2.715195 13 1 0 1.693528 2.187535 1.764384 14 6 0 -1.015987 0.899735 2.184047 15 6 0 -1.214276 0.305920 3.568714 16 1 0 -1.960620 0.906172 4.097486 17 1 0 -1.594399 -0.721032 3.521325 18 1 0 -0.292961 0.317736 4.156408 19 1 0 -0.634056 1.921675 2.223393 20 1 0 -1.945511 0.900990 1.608113 21 1 0 -0.353757 -0.866606 1.352229 22 1 0 0.702955 -0.079775 -0.641932 23 1 0 -1.006541 0.448651 -0.501387 24 1 0 0.321089 1.588826 -0.132883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.510313 0.000000 3 C 2.491966 1.491463 0.000000 4 C 3.084676 2.494372 1.393456 0.000000 5 C 4.365431 3.765576 2.395842 1.394779 0.000000 6 C 5.021551 4.256705 2.765416 2.422301 1.397066 7 C 4.675438 3.756468 2.399291 2.804258 2.420619 8 C 3.508678 2.475129 1.391334 2.436533 2.797595 9 H 3.731107 2.688393 2.164930 3.423443 3.885732 10 H 5.553274 4.622570 3.383128 3.889383 3.406197 11 H 6.070515 5.342003 3.850729 3.403491 2.154197 12 H 5.086985 4.638088 3.380356 2.146684 1.085176 13 H 3.000459 2.727331 2.170624 1.086029 2.152182 14 C 2.518304 1.529918 2.532272 3.129295 4.422218 15 C 3.865527 2.531742 3.055486 3.747010 4.767934 16 H 4.640524 3.463075 4.050011 4.545093 5.549280 17 H 4.149428 2.809424 3.436888 4.416188 5.391048 18 H 4.265665 2.829059 2.777769 3.298338 4.071263 19 H 2.766746 2.112995 2.747261 2.819987 4.105058 20 H 2.608808 2.107593 3.426008 4.078845 5.422911 21 H 2.053150 1.025727 2.027117 3.298807 4.422889 22 H 1.090302 2.123994 2.664343 3.314843 4.383754 23 H 1.091506 2.129421 3.419506 4.101833 5.420196 24 H 1.089652 2.126844 2.779782 2.850411 4.129002 6 7 8 9 10 6 C 0.000000 7 C 1.395015 0.000000 8 C 2.418043 1.396124 0.000000 9 H 3.404050 2.157279 1.088137 0.000000 10 H 2.157981 1.085128 2.149139 2.475105 0.000000 11 H 1.085314 2.152574 3.400719 4.299034 2.485659 12 H 2.157962 3.404714 3.882771 4.970908 4.304509 13 H 3.404172 3.890256 3.424698 4.326858 4.975383 14 C 5.086320 4.737626 3.559422 3.771911 5.616451 15 C 5.167965 4.689729 3.641825 3.716878 5.410643 16 H 6.051663 5.685898 4.708184 4.800959 6.406933 17 H 5.562832 4.822010 3.690445 3.442037 5.375981 18 H 4.375517 4.002079 3.207289 3.474874 4.713255 19 H 5.025051 4.979295 3.989508 4.448515 5.959757 20 H 6.095816 5.671774 4.402553 4.440860 6.509717 21 H 4.634108 3.834004 2.441387 2.214266 4.514027 22 H 4.849459 4.427547 3.369586 3.539480 5.209575 23 H 6.056113 5.608165 4.345467 4.363140 6.427062 24 H 5.046407 5.000598 4.013675 4.469824 5.978737 11 12 13 14 15 11 H 0.000000 12 H 2.484442 0.000000 13 H 4.296486 2.467444 0.000000 14 C 6.138891 5.141713 3.029194 0.000000 15 C 6.140691 5.533652 3.905305 1.519618 0.000000 16 H 6.981412 6.193262 4.520847 2.133922 1.094044 17 H 6.529905 6.266505 4.728326 2.179395 1.096070 18 H 5.273821 4.819897 3.628232 2.179839 1.092861 19 H 6.031144 4.628589 2.387262 1.091686 2.181103 20 H 7.163415 6.124087 3.862929 1.093488 2.175493 21 H 5.698479 5.389522 3.699868 2.061657 2.651060 22 H 5.842734 5.144915 3.451418 3.449689 4.642637 23 H 7.117446 6.136084 3.930370 2.723072 4.077897 24 H 6.049862 4.649283 2.416953 2.762387 4.207733 16 17 18 19 20 16 H 0.000000 17 H 1.764616 0.000000 18 H 1.769411 1.782164 0.000000 19 H 2.510626 3.096900 2.534860 0.000000 20 H 2.489425 2.532709 3.092720 1.772084 0.000000 21 H 3.641591 2.503071 3.044632 2.934622 2.392394 22 H 5.525288 4.798099 4.916699 3.742123 3.610952 23 H 4.719028 4.230360 4.713957 3.119771 2.352926 24 H 4.854713 4.728401 4.515612 2.564201 2.939670 21 22 23 24 21 H 0.000000 22 H 2.390067 0.000000 23 H 2.364723 1.794816 0.000000 24 H 2.947901 1.785828 1.788406 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.688332 1.840351 0.578029 2 7 0 1.323631 0.379483 0.460121 3 6 0 -0.132214 0.180201 0.204656 4 6 0 -0.695281 0.653180 -0.978968 5 6 0 -2.062403 0.468929 -1.184973 6 6 0 -2.841794 -0.173865 -0.220008 7 6 0 -2.257853 -0.638024 0.958820 8 6 0 -0.890458 -0.461797 1.178675 9 1 0 -0.435658 -0.823841 2.098525 10 1 0 -2.859937 -1.137785 1.710642 11 1 0 -3.905172 -0.311634 -0.387799 12 1 0 -2.516338 0.831427 -2.101567 13 1 0 -0.098281 1.156789 -1.733574 14 6 0 2.231982 -0.356371 -0.526828 15 6 0 2.035818 -1.862419 -0.476032 16 1 0 2.732400 -2.324699 -1.181725 17 1 0 2.258299 -2.269293 0.517107 18 1 0 1.022088 -2.154374 -0.761442 19 1 0 2.008736 0.056512 -1.512459 20 1 0 3.253067 -0.072652 -0.257374 21 1 0 1.506383 -0.042122 1.377164 22 1 0 1.034545 2.300200 1.319556 23 1 0 2.733246 1.918302 0.883745 24 1 0 1.544421 2.315674 -0.391867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1965277 0.9044470 0.8422712 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.5272284965 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.67D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998529 -0.054178 -0.002170 -0.000313 Ang= -6.22 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.909132924 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207416 0.000150085 -0.000607192 2 7 0.000368423 -0.000602980 0.000086544 3 6 0.000138474 0.000553576 -0.000339725 4 6 -0.000153984 0.000331206 0.000035127 5 6 0.000225321 0.000065663 0.000085446 6 6 0.000233878 0.000027125 0.000062983 7 6 0.000106417 -0.000228573 0.000124610 8 6 -0.000137901 -0.000445436 0.000055032 9 1 -0.000021905 0.000061455 -0.000046896 10 1 0.000003743 -0.000007431 -0.000015267 11 1 -0.000009283 0.000028169 0.000011534 12 1 0.000010464 0.000012423 0.000012556 13 1 0.000037031 -0.000096893 0.000081984 14 6 -0.000693291 0.000481441 0.000357886 15 6 0.000074480 -0.000181834 -0.000012952 16 1 -0.000017563 0.000014623 0.000017897 17 1 -0.000026373 0.000045791 -0.000004514 18 1 -0.000053785 0.000056013 0.000015247 19 1 0.000220176 0.000007623 -0.000082192 20 1 0.000098256 -0.000071628 -0.000083765 21 1 -0.000176717 -0.000164075 0.000018238 22 1 0.000005499 0.000062208 0.000075922 23 1 0.000053651 -0.000011372 0.000137368 24 1 -0.000077598 -0.000087178 0.000014128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693291 RMS 0.000205274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560021 RMS 0.000137171 Search for a local minimum. Step number 9 out of a maximum of 133 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 6 7 8 9 DE= -2.47D-05 DEPred=-3.54D-05 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.4599D+00 4.1308D-01 Trust test= 6.99D-01 RLast= 1.38D-01 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00273 0.00365 0.00428 0.02291 Eigenvalues --- 0.02705 0.02795 0.02816 0.02836 0.02862 Eigenvalues --- 0.02872 0.02877 0.02886 0.03606 0.03751 Eigenvalues --- 0.04766 0.04876 0.05259 0.05741 0.05848 Eigenvalues --- 0.05909 0.06228 0.08393 0.11945 0.15656 Eigenvalues --- 0.15938 0.15990 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16016 0.16059 0.16082 0.16167 Eigenvalues --- 0.17191 0.18920 0.20997 0.22017 0.22026 Eigenvalues --- 0.22959 0.26193 0.28768 0.29558 0.30336 Eigenvalues --- 0.31906 0.32094 0.32107 0.32115 0.32161 Eigenvalues --- 0.32226 0.32429 0.32541 0.33197 0.33235 Eigenvalues --- 0.33270 0.33327 0.33865 0.34703 0.39566 Eigenvalues --- 0.50147 0.50559 0.55375 0.56347 0.57125 Eigenvalues --- 0.63712 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.77866547D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66593 0.46383 -0.12976 Iteration 1 RMS(Cart)= 0.01112248 RMS(Int)= 0.00003040 Iteration 2 RMS(Cart)= 0.00005468 RMS(Int)= 0.00000447 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85408 0.00039 -0.00019 0.00133 0.00114 2.85522 R2 2.06037 -0.00007 -0.00011 -0.00006 -0.00017 2.06020 R3 2.06265 -0.00010 0.00008 -0.00030 -0.00022 2.06243 R4 2.05914 -0.00011 -0.00016 0.00003 -0.00013 2.05902 R5 2.81846 0.00041 -0.00296 0.00330 0.00034 2.81879 R6 2.89113 0.00056 -0.00204 0.00329 0.00125 2.89237 R7 1.93834 0.00021 -0.00013 0.00028 0.00015 1.93849 R8 2.63325 0.00027 0.00029 -0.00003 0.00026 2.63351 R9 2.62924 0.00043 -0.00001 0.00070 0.00069 2.62993 R10 2.63575 0.00037 -0.00078 0.00123 0.00045 2.63620 R11 2.05230 -0.00012 0.00008 -0.00039 -0.00031 2.05199 R12 2.64007 0.00019 -0.00041 0.00052 0.00011 2.64019 R13 2.05069 0.00002 -0.00005 0.00007 0.00002 2.05071 R14 2.63620 0.00024 -0.00033 0.00061 0.00028 2.63647 R15 2.05095 -0.00001 0.00003 -0.00007 -0.00004 2.05091 R16 2.63829 0.00027 -0.00083 0.00100 0.00018 2.63847 R17 2.05059 0.00000 -0.00001 0.00000 -0.00001 2.05058 R18 2.05628 -0.00003 0.00009 -0.00015 -0.00006 2.05622 R19 2.87166 0.00004 0.00056 -0.00043 0.00013 2.87179 R20 2.06299 0.00008 0.00035 -0.00032 0.00003 2.06302 R21 2.06639 -0.00004 0.00005 -0.00019 -0.00014 2.06625 R22 2.06744 0.00003 -0.00012 0.00019 0.00007 2.06751 R23 2.07127 -0.00003 0.00010 -0.00018 -0.00008 2.07120 R24 2.06521 -0.00004 -0.00002 -0.00004 -0.00006 2.06515 A1 1.89257 -0.00001 0.00087 -0.00078 0.00009 1.89266 A2 1.89875 -0.00016 -0.00007 -0.00048 -0.00056 1.89820 A3 1.89711 0.00001 0.00106 -0.00159 -0.00053 1.89658 A4 1.93203 0.00009 -0.00122 0.00172 0.00050 1.93253 A5 1.92004 0.00002 0.00003 0.00010 0.00013 1.92017 A6 1.92259 0.00004 -0.00061 0.00094 0.00033 1.92293 A7 1.95878 0.00026 0.00099 -0.00058 0.00041 1.95919 A8 1.95220 -0.00033 -0.00134 -0.00012 -0.00146 1.95074 A9 1.85955 -0.00002 -0.00078 0.00059 -0.00019 1.85935 A10 1.98754 0.00005 -0.00038 0.00160 0.00123 1.98877 A11 1.84640 -0.00005 0.00144 -0.00101 0.00044 1.84684 A12 1.84758 0.00009 0.00015 -0.00061 -0.00046 1.84713 A13 2.08814 0.00052 0.00094 0.00110 0.00202 2.09015 A14 2.06429 -0.00044 0.00104 -0.00262 -0.00160 2.06269 A15 2.13064 -0.00007 -0.00189 0.00149 -0.00040 2.13023 A16 2.06768 -0.00004 0.00133 -0.00139 -0.00005 2.06762 A17 2.12407 0.00003 -0.00020 0.00042 0.00022 2.12428 A18 2.09144 0.00001 -0.00113 0.00097 -0.00016 2.09128 A19 2.10085 0.00007 -0.00019 0.00051 0.00032 2.10117 A20 2.08362 -0.00003 0.00003 -0.00023 -0.00020 2.08341 A21 2.09872 -0.00004 0.00016 -0.00027 -0.00011 2.09860 A22 2.09813 0.00001 -0.00047 0.00035 -0.00012 2.09802 A23 2.09234 -0.00003 0.00030 -0.00035 -0.00005 2.09230 A24 2.09271 0.00002 0.00017 -0.00001 0.00017 2.09287 A25 2.09561 -0.00003 0.00033 -0.00048 -0.00015 2.09546 A26 2.10187 0.00002 0.00007 0.00004 0.00011 2.10197 A27 2.08571 0.00001 -0.00039 0.00043 0.00004 2.08575 A28 2.07346 0.00006 0.00089 -0.00049 0.00041 2.07387 A29 2.11477 -0.00010 0.00019 -0.00069 -0.00050 2.11427 A30 2.09495 0.00004 -0.00108 0.00118 0.00009 2.09505 A31 1.95894 0.00016 0.00087 -0.00063 0.00024 1.95919 A32 1.85366 -0.00019 -0.00018 -0.00060 -0.00078 1.85288 A33 1.84487 -0.00012 -0.00004 -0.00075 -0.00079 1.84408 A34 1.95909 0.00006 0.00084 -0.00003 0.00081 1.95990 A35 1.94921 -0.00000 -0.00155 0.00166 0.00011 1.94932 A36 1.89157 0.00006 0.00005 0.00023 0.00027 1.89184 A37 1.89127 -0.00001 -0.00020 0.00009 -0.00011 1.89117 A38 1.95194 -0.00000 -0.00045 0.00032 -0.00013 1.95181 A39 1.95603 0.00003 0.00142 -0.00113 0.00029 1.95632 A40 1.87378 -0.00001 -0.00002 -0.00009 -0.00011 1.87366 A41 1.88522 -0.00003 -0.00006 -0.00021 -0.00026 1.88495 A42 1.90260 0.00002 -0.00074 0.00103 0.00030 1.90289 D1 0.91985 0.00000 0.00096 -0.00569 -0.00473 0.91511 D2 -3.10448 0.00001 0.00015 -0.00409 -0.00395 -3.10842 D3 -1.09332 -0.00007 -0.00083 -0.00454 -0.00536 -1.09868 D4 3.02229 0.00002 -0.00004 -0.00436 -0.00440 3.01789 D5 -1.00203 0.00003 -0.00086 -0.00276 -0.00362 -1.00565 D6 1.00913 -0.00005 -0.00183 -0.00321 -0.00503 1.00410 D7 -1.16719 -0.00002 -0.00019 -0.00444 -0.00464 -1.17182 D8 1.09167 -0.00001 -0.00101 -0.00284 -0.00385 1.08782 D9 3.10283 -0.00009 -0.00198 -0.00329 -0.00526 3.09757 D10 1.11860 0.00003 0.01727 -0.00051 0.01676 1.13536 D11 -2.00648 -0.00004 0.01361 0.00189 0.01548 -1.99100 D12 -1.12178 0.00022 0.01858 -0.00122 0.01737 -1.10441 D13 2.03631 0.00014 0.01492 0.00118 0.01609 2.05241 D14 3.13973 0.00012 0.01768 -0.00070 0.01700 -3.12646 D15 0.01464 0.00004 0.01402 0.00171 0.01572 0.03036 D16 2.96881 -0.00013 -0.00395 -0.00163 -0.00559 2.96322 D17 -1.16741 -0.00007 -0.00249 -0.00246 -0.00496 -1.17237 D18 0.83992 -0.00014 -0.00254 -0.00281 -0.00535 0.83457 D19 -1.07063 -0.00001 -0.00409 -0.00116 -0.00525 -1.07588 D20 1.07633 0.00005 -0.00263 -0.00199 -0.00462 1.07171 D21 3.08366 -0.00002 -0.00267 -0.00234 -0.00501 3.07865 D22 0.95035 0.00002 -0.00243 -0.00192 -0.00435 0.94599 D23 3.09731 0.00007 -0.00098 -0.00274 -0.00372 3.09359 D24 -1.17855 0.00000 -0.00102 -0.00310 -0.00411 -1.18266 D25 -3.12728 -0.00005 -0.00262 0.00176 -0.00084 -3.12812 D26 0.01310 -0.00002 -0.00263 0.00201 -0.00061 0.01249 D27 -0.00284 0.00002 0.00126 -0.00078 0.00047 -0.00237 D28 3.13754 0.00005 0.00124 -0.00053 0.00070 3.13824 D29 3.12666 0.00006 0.00270 -0.00184 0.00086 3.12752 D30 -0.01507 0.00007 0.00185 -0.00083 0.00102 -0.01405 D31 0.00200 -0.00003 -0.00111 0.00063 -0.00047 0.00152 D32 -3.13973 -0.00002 -0.00196 0.00164 -0.00031 -3.14005 D33 0.00214 -0.00000 -0.00048 0.00027 -0.00021 0.00193 D34 -3.14158 0.00001 -0.00065 0.00087 0.00022 -3.14136 D35 -3.13827 -0.00003 -0.00046 0.00003 -0.00043 -3.13870 D36 0.00120 -0.00002 -0.00063 0.00063 -0.00000 0.00120 D37 -0.00067 -0.00001 -0.00042 0.00037 -0.00005 -0.00071 D38 3.13992 0.00001 -0.00025 0.00065 0.00041 3.14032 D39 -3.14012 -0.00002 -0.00024 -0.00023 -0.00047 -3.14059 D40 0.00047 -0.00000 -0.00007 0.00005 -0.00002 0.00045 D41 -0.00020 0.00001 0.00058 -0.00053 0.00005 -0.00016 D42 -3.14157 0.00000 0.00042 -0.00034 0.00008 -3.14149 D43 -3.14079 -0.00001 0.00040 -0.00081 -0.00041 -3.14119 D44 0.00103 -0.00001 0.00024 -0.00062 -0.00037 0.00066 D45 -0.00044 0.00001 0.00017 0.00004 0.00021 -0.00023 D46 3.14129 0.00000 0.00100 -0.00096 0.00005 3.14134 D47 3.14093 0.00001 0.00033 -0.00015 0.00018 3.14111 D48 -0.00052 0.00000 0.00116 -0.00115 0.00002 -0.00051 D49 -3.11369 -0.00001 -0.00175 0.00179 0.00005 -3.11365 D50 -1.05169 -0.00003 -0.00217 0.00193 -0.00024 -1.05193 D51 1.09094 0.00002 -0.00241 0.00268 0.00027 1.09121 D52 1.08310 0.00007 -0.00272 0.00303 0.00030 1.08341 D53 -3.13808 0.00005 -0.00314 0.00316 0.00002 -3.13806 D54 -0.99545 0.00010 -0.00338 0.00391 0.00052 -0.99492 D55 -1.04539 -0.00005 -0.00226 0.00154 -0.00072 -1.04611 D56 1.01661 -0.00008 -0.00268 0.00168 -0.00100 1.01561 D57 -3.12394 -0.00003 -0.00292 0.00242 -0.00050 -3.12444 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.041039 0.001800 NO RMS Displacement 0.011127 0.001200 NO Predicted change in Energy=-8.816875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001771 0.537403 -0.093404 2 7 0 -0.012641 0.098656 1.352365 3 6 0 1.358248 0.050144 1.938287 4 6 0 2.091491 1.226621 2.080979 5 6 0 3.377009 1.148033 2.617025 6 6 0 3.909979 -0.086224 2.997174 7 6 0 3.159136 -1.252125 2.844256 8 6 0 1.870632 -1.189198 2.310194 9 1 0 1.285466 -2.098767 2.190881 10 1 0 3.569417 -2.212675 3.138369 11 1 0 4.911438 -0.137963 3.412227 12 1 0 3.960900 2.055125 2.734866 13 1 0 1.687373 2.190384 1.786101 14 6 0 -1.014935 0.904218 2.182513 15 6 0 -1.218198 0.316044 3.568941 16 1 0 -1.963544 0.920904 4.093932 17 1 0 -1.602104 -0.709579 3.524293 18 1 0 -0.298299 0.326784 4.158813 19 1 0 -0.629186 1.924876 2.218112 20 1 0 -1.942975 0.906073 1.604331 21 1 0 -0.354940 -0.868314 1.361411 22 1 0 0.702189 -0.091118 -0.639263 23 1 0 -1.009183 0.431955 -0.499766 24 1 0 0.314877 1.578947 -0.139386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.510916 0.000000 3 C 2.492959 1.491642 0.000000 4 C 3.095918 2.496108 1.393595 0.000000 5 C 4.374409 3.767000 2.396131 1.395019 0.000000 6 C 5.024179 4.257525 2.766074 2.422782 1.397126 7 C 4.671572 3.756396 2.399974 2.804753 2.420716 8 C 3.502046 2.474413 1.391697 2.436699 2.797494 9 H 3.718108 2.686420 2.164929 3.423443 3.885597 10 H 5.546230 4.622034 3.383757 3.889871 3.406344 11 H 6.073318 5.342806 3.851369 3.403882 2.154206 12 H 5.099544 4.639839 3.380574 2.146782 1.085186 13 H 3.019618 2.730110 2.170740 1.085865 2.152162 14 C 2.518105 1.530578 2.533987 3.124762 4.420116 15 C 3.865419 2.532554 3.060688 3.741286 4.765949 16 H 4.639980 3.463857 4.054545 4.537483 5.545660 17 H 4.147742 2.810144 3.443295 4.413012 5.391236 18 H 4.267744 2.830157 2.784136 3.292142 4.069330 19 H 2.768002 2.112990 2.746420 2.812197 4.100271 20 H 2.605090 2.107510 3.426691 4.075152 5.420915 21 H 2.053595 1.025807 2.027650 3.300236 4.423762 22 H 1.090211 2.124519 2.663482 3.326607 4.392445 23 H 1.091389 2.129454 3.419739 4.111681 5.428245 24 H 1.089584 2.126935 2.782551 2.865399 4.142480 6 7 8 9 10 6 C 0.000000 7 C 1.395161 0.000000 8 C 2.418146 1.396218 0.000000 9 H 3.404189 2.157392 1.088103 0.000000 10 H 2.158174 1.085122 2.149244 2.475306 0.000000 11 H 1.085295 2.152792 3.400893 4.299315 2.486051 12 H 2.157956 3.404805 3.882679 4.970783 4.304671 13 H 3.404353 3.890585 3.424885 4.326915 4.975706 14 C 5.089148 4.744533 3.567239 3.782834 5.625386 15 C 5.175609 4.705887 3.659380 3.741482 5.431488 16 H 6.059328 5.703121 4.726009 4.826601 6.430091 17 H 5.572207 4.840063 3.709982 3.470719 5.399339 18 H 4.385155 4.021799 3.227980 3.502051 4.738078 19 H 5.025483 4.983651 3.994375 4.456045 5.966110 20 H 6.097682 5.676862 4.408174 4.449261 6.516618 21 H 4.634320 3.833389 2.440559 2.212005 4.512811 22 H 4.849084 4.418079 3.357132 3.518605 5.195431 23 H 6.057661 5.602989 4.337897 4.348511 6.418230 24 H 5.053273 5.000689 4.010417 4.460691 5.975961 11 12 13 14 15 11 H 0.000000 12 H 2.484346 0.000000 13 H 4.296520 2.467261 0.000000 14 C 6.141681 5.136985 3.018913 0.000000 15 C 6.148424 5.526584 3.890246 1.519687 0.000000 16 H 6.989371 6.183248 4.501873 2.133931 1.094081 17 H 6.539537 6.262092 4.717177 2.179331 1.096029 18 H 5.283441 4.812023 3.611878 2.180082 1.092830 19 H 6.031562 4.620919 2.371408 1.091702 2.181746 20 H 7.165296 6.119981 3.855116 1.093414 2.175575 21 H 5.698596 5.390672 3.702302 2.061958 2.649737 22 H 5.842477 5.158517 3.472496 3.449874 4.643560 23 H 7.119147 6.148110 3.948250 2.723543 4.075720 24 H 6.057236 4.667071 2.442356 2.759506 4.206772 16 17 18 19 20 16 H 0.000000 17 H 1.764540 0.000000 18 H 1.769245 1.782294 0.000000 19 H 2.511409 3.097263 2.535687 0.000000 20 H 2.489730 2.532346 3.092880 1.772210 0.000000 21 H 3.640821 2.501734 3.042519 2.934460 2.393598 22 H 5.525708 4.798694 4.919060 3.741842 3.609015 23 H 4.717195 4.224655 4.713679 3.124111 2.350314 24 H 4.852340 4.725961 4.518673 2.562951 2.931075 21 22 23 24 21 H 0.000000 22 H 2.392541 0.000000 23 H 2.362776 1.794954 0.000000 24 H 2.947903 1.785778 1.788463 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.687936 1.851791 0.543951 2 7 0 1.322213 0.388632 0.452965 3 6 0 -0.133579 0.184946 0.199633 4 6 0 -0.693771 0.616868 -1.001089 5 6 0 -2.061042 0.427491 -1.203044 6 6 0 -2.843513 -0.179973 -0.217809 7 6 0 -2.262545 -0.603624 0.977796 8 6 0 -0.895188 -0.421829 1.193915 9 1 0 -0.442525 -0.752172 2.126620 10 1 0 -2.866785 -1.075933 1.745461 11 1 0 -3.906681 -0.322144 -0.383123 12 1 0 -2.512533 0.758063 -2.132832 13 1 0 -0.094829 1.092462 -1.771921 14 6 0 2.233348 -0.364835 -0.519039 15 6 0 2.043395 -1.870333 -0.436310 16 1 0 2.741620 -2.344478 -1.132500 17 1 0 2.268290 -2.255095 0.565019 18 1 0 1.030917 -2.172729 -0.715096 19 1 0 2.007863 0.027065 -1.512711 20 1 0 3.253081 -0.071137 -0.255525 21 1 0 1.504323 -0.015844 1.377906 22 1 0 1.030541 2.326942 1.272390 23 1 0 2.731209 1.934189 0.853661 24 1 0 1.549776 2.307378 -0.436123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1972470 0.9013260 0.8425713 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.3559838408 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.67D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999918 0.012765 0.000526 -0.000284 Ang= 1.46 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -405.909142516 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070000 0.000093965 -0.000271334 2 7 0.000161295 -0.000288505 -0.000046045 3 6 0.000121293 0.000218936 -0.000015889 4 6 -0.000148553 0.000134354 -0.000043174 5 6 0.000115955 0.000011326 0.000034186 6 6 0.000082554 0.000023032 0.000021699 7 6 0.000047666 -0.000115826 0.000040035 8 6 -0.000079976 -0.000210130 0.000036944 9 1 -0.000017363 0.000017442 -0.000021548 10 1 0.000002056 -0.000006421 -0.000003167 11 1 0.000000946 0.000017235 0.000010337 12 1 0.000002512 0.000009888 0.000002018 13 1 -0.000010253 -0.000009474 -0.000003026 14 6 -0.000387293 0.000295922 0.000244018 15 6 0.000081461 -0.000102185 -0.000068648 16 1 -0.000009500 0.000007709 0.000008334 17 1 -0.000011075 0.000022605 -0.000001330 18 1 0.000005730 0.000032317 -0.000002353 19 1 0.000091646 -0.000013282 -0.000021143 20 1 0.000053845 -0.000038162 -0.000052973 21 1 -0.000059215 -0.000114887 0.000028679 22 1 0.000016488 0.000013541 0.000045264 23 1 0.000010170 -0.000005394 0.000054924 24 1 -0.000000390 0.000005992 0.000024192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387293 RMS 0.000102607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281573 RMS 0.000052935 Search for a local minimum. Step number 10 out of a maximum of 133 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 6 7 8 9 10 DE= -9.59D-06 DEPred=-8.82D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 3.4599D+00 1.3551D-01 Trust test= 1.09D+00 RLast= 4.52D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00276 0.00375 0.00448 0.02275 Eigenvalues --- 0.02710 0.02791 0.02813 0.02837 0.02861 Eigenvalues --- 0.02872 0.02876 0.02883 0.03636 0.03754 Eigenvalues --- 0.04601 0.04979 0.05243 0.05740 0.05843 Eigenvalues --- 0.05906 0.06229 0.08101 0.11987 0.15418 Eigenvalues --- 0.15789 0.15989 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16016 0.16056 0.16081 0.16145 Eigenvalues --- 0.17109 0.19060 0.20889 0.21928 0.22026 Eigenvalues --- 0.23329 0.26126 0.27816 0.28936 0.30332 Eigenvalues --- 0.31907 0.32088 0.32105 0.32118 0.32176 Eigenvalues --- 0.32217 0.32421 0.32530 0.33199 0.33234 Eigenvalues --- 0.33269 0.33326 0.33920 0.34561 0.38435 Eigenvalues --- 0.50096 0.50590 0.55232 0.56291 0.57132 Eigenvalues --- 0.61746 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.16802541D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43417 -0.28523 -0.16611 0.01717 Iteration 1 RMS(Cart)= 0.00159312 RMS(Int)= 0.00000169 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85522 0.00017 0.00063 0.00020 0.00084 2.85605 R2 2.06020 -0.00002 -0.00005 -0.00004 -0.00010 2.06010 R3 2.06243 -0.00003 -0.00015 0.00000 -0.00015 2.06228 R4 2.05902 0.00000 -0.00004 0.00006 0.00002 2.05903 R5 2.81879 0.00013 0.00025 -0.00001 0.00024 2.81903 R6 2.89237 0.00028 0.00127 0.00019 0.00146 2.89383 R7 1.93849 0.00013 0.00000 0.00042 0.00043 1.93892 R8 2.63351 0.00005 0.00022 -0.00010 0.00012 2.63363 R9 2.62993 0.00019 0.00035 0.00013 0.00048 2.63040 R10 2.63620 0.00017 0.00035 0.00003 0.00038 2.63658 R11 2.05199 -0.00000 -0.00014 0.00012 -0.00002 2.05197 R12 2.64019 0.00010 0.00029 -0.00006 0.00023 2.64042 R13 2.05071 0.00001 -0.00000 0.00003 0.00003 2.05073 R14 2.63647 0.00013 0.00022 0.00007 0.00029 2.63677 R15 2.05091 0.00000 -0.00005 0.00005 0.00000 2.05091 R16 2.63847 0.00011 0.00037 -0.00009 0.00027 2.63874 R17 2.05058 0.00001 -0.00002 0.00003 0.00001 2.05059 R18 2.05622 -0.00000 -0.00005 0.00003 -0.00003 2.05619 R19 2.87179 -0.00005 -0.00014 -0.00011 -0.00025 2.87154 R20 2.06302 0.00002 -0.00012 0.00019 0.00007 2.06308 R21 2.06625 -0.00002 -0.00010 0.00000 -0.00010 2.06616 R22 2.06751 0.00001 0.00005 0.00002 0.00007 2.06758 R23 2.07120 -0.00002 -0.00008 -0.00000 -0.00008 2.07111 R24 2.06515 0.00000 -0.00004 0.00006 0.00002 2.06517 A1 1.89266 -0.00003 -0.00031 0.00003 -0.00028 1.89238 A2 1.89820 -0.00006 -0.00031 -0.00017 -0.00048 1.89772 A3 1.89658 -0.00002 -0.00049 0.00018 -0.00031 1.89628 A4 1.93253 0.00005 0.00064 -0.00002 0.00062 1.93315 A5 1.92017 0.00002 0.00011 0.00006 0.00017 1.92034 A6 1.92293 0.00003 0.00033 -0.00008 0.00025 1.92317 A7 1.95919 0.00007 0.00022 0.00017 0.00039 1.95957 A8 1.95074 -0.00008 -0.00030 -0.00055 -0.00085 1.94989 A9 1.85935 0.00002 -0.00004 0.00057 0.00053 1.85988 A10 1.98877 -0.00002 0.00037 -0.00096 -0.00059 1.98818 A11 1.84684 -0.00001 -0.00008 0.00056 0.00048 1.84732 A12 1.84713 0.00003 -0.00021 0.00042 0.00020 1.84733 A13 2.09015 0.00006 0.00056 -0.00033 0.00024 2.09039 A14 2.06269 -0.00012 -0.00078 0.00022 -0.00056 2.06214 A15 2.13023 0.00006 0.00021 0.00012 0.00033 2.13057 A16 2.06762 -0.00006 -0.00031 -0.00007 -0.00038 2.06724 A17 2.12428 0.00002 0.00003 -0.00000 0.00003 2.12431 A18 2.09128 0.00004 0.00028 0.00007 0.00035 2.09163 A19 2.10117 0.00003 0.00020 -0.00003 0.00017 2.10133 A20 2.08341 -0.00002 -0.00012 0.00003 -0.00009 2.08332 A21 2.09860 -0.00001 -0.00008 0.00001 -0.00007 2.09853 A22 2.09802 0.00002 0.00004 0.00011 0.00014 2.09816 A23 2.09230 -0.00003 -0.00008 -0.00014 -0.00022 2.09207 A24 2.09287 0.00000 0.00004 0.00003 0.00008 2.09295 A25 2.09546 -0.00003 -0.00014 -0.00006 -0.00020 2.09526 A26 2.10197 0.00002 0.00007 0.00005 0.00012 2.10209 A27 2.08575 0.00001 0.00006 0.00001 0.00007 2.08583 A28 2.07387 -0.00002 0.00001 -0.00007 -0.00007 2.07381 A29 2.11427 -0.00002 -0.00033 0.00007 -0.00026 2.11401 A30 2.09505 0.00004 0.00032 0.00000 0.00032 2.09537 A31 1.95919 -0.00009 -0.00008 -0.00076 -0.00084 1.95835 A32 1.85288 -0.00002 -0.00041 -0.00053 -0.00094 1.85194 A33 1.84408 -0.00002 -0.00028 -0.00028 -0.00056 1.84352 A34 1.95990 0.00004 0.00006 0.00032 0.00038 1.96028 A35 1.94932 0.00007 0.00042 0.00059 0.00101 1.95033 A36 1.89184 0.00001 0.00025 0.00061 0.00086 1.89270 A37 1.89117 0.00000 -0.00011 0.00004 -0.00007 1.89109 A38 1.95181 0.00001 0.00004 0.00009 0.00014 1.95195 A39 1.95632 -0.00002 -0.00024 0.00001 -0.00023 1.95609 A40 1.87366 -0.00001 -0.00001 -0.00006 -0.00007 1.87359 A41 1.88495 0.00000 -0.00010 -0.00008 -0.00017 1.88478 A42 1.90289 0.00002 0.00040 -0.00001 0.00039 1.90329 D1 0.91511 0.00001 -0.00242 0.00017 -0.00224 0.91287 D2 -3.10842 -0.00002 -0.00198 -0.00148 -0.00345 -3.11188 D3 -1.09868 -0.00002 -0.00241 -0.00093 -0.00334 -1.10201 D4 3.01789 0.00003 -0.00202 0.00007 -0.00195 3.01594 D5 -1.00565 -0.00001 -0.00158 -0.00158 -0.00316 -1.00881 D6 1.00410 -0.00001 -0.00201 -0.00103 -0.00304 1.00105 D7 -1.17182 0.00002 -0.00209 -0.00002 -0.00211 -1.17393 D8 1.08782 -0.00002 -0.00165 -0.00167 -0.00332 1.08450 D9 3.09757 -0.00002 -0.00208 -0.00113 -0.00321 3.09436 D10 1.13536 -0.00003 -0.00073 -0.00052 -0.00125 1.13411 D11 -1.99100 -0.00005 -0.00077 -0.00146 -0.00223 -1.99323 D12 -1.10441 0.00004 -0.00083 0.00094 0.00010 -1.10431 D13 2.05241 0.00002 -0.00087 -0.00001 -0.00087 2.05154 D14 -3.12646 0.00002 -0.00072 0.00058 -0.00013 -3.12659 D15 0.03036 0.00001 -0.00075 -0.00036 -0.00111 0.02926 D16 2.96322 0.00000 -0.00241 0.00135 -0.00106 2.96217 D17 -1.17237 -0.00001 -0.00266 0.00092 -0.00174 -1.17410 D18 0.83457 -0.00002 -0.00269 0.00125 -0.00144 0.83313 D19 -1.07588 0.00001 -0.00204 0.00027 -0.00178 -1.07766 D20 1.07171 0.00000 -0.00229 -0.00017 -0.00246 1.06925 D21 3.07865 -0.00001 -0.00233 0.00017 -0.00216 3.07649 D22 0.94599 0.00001 -0.00208 0.00070 -0.00138 0.94461 D23 3.09359 -0.00000 -0.00233 0.00027 -0.00206 3.09153 D24 -1.18266 -0.00001 -0.00236 0.00060 -0.00176 -1.18442 D25 -3.12812 -0.00001 -0.00008 -0.00057 -0.00066 -3.12878 D26 0.01249 -0.00001 -0.00027 -0.00051 -0.00078 0.01171 D27 -0.00237 0.00001 -0.00006 0.00041 0.00035 -0.00202 D28 3.13824 0.00001 -0.00025 0.00047 0.00022 3.13847 D29 3.12752 0.00001 0.00007 0.00062 0.00069 3.12820 D30 -0.01405 0.00002 0.00049 0.00054 0.00103 -0.01303 D31 0.00152 -0.00001 0.00003 -0.00034 -0.00031 0.00121 D32 -3.14005 -0.00000 0.00045 -0.00042 0.00003 -3.14002 D33 0.00193 -0.00000 -0.00006 -0.00018 -0.00024 0.00169 D34 -3.14136 0.00000 0.00016 -0.00017 -0.00001 -3.14137 D35 -3.13870 -0.00000 0.00012 -0.00024 -0.00012 -3.13882 D36 0.00120 0.00000 0.00034 -0.00022 0.00011 0.00131 D37 -0.00071 0.00000 0.00021 -0.00010 0.00011 -0.00061 D38 3.14032 0.00001 0.00029 0.00004 0.00033 3.14065 D39 -3.14059 -0.00000 -0.00001 -0.00012 -0.00013 -3.14072 D40 0.00045 0.00000 0.00007 0.00002 0.00009 0.00054 D41 -0.00016 -0.00000 -0.00024 0.00017 -0.00007 -0.00022 D42 -3.14149 -0.00000 -0.00020 0.00011 -0.00009 -3.14158 D43 -3.14119 -0.00001 -0.00032 0.00003 -0.00029 -3.14148 D44 0.00066 -0.00001 -0.00028 -0.00003 -0.00031 0.00034 D45 -0.00023 0.00000 0.00012 0.00004 0.00016 -0.00007 D46 3.14134 -0.00000 -0.00030 0.00013 -0.00017 3.14117 D47 3.14111 0.00000 0.00008 0.00011 0.00019 3.14130 D48 -0.00051 -0.00000 -0.00034 0.00019 -0.00015 -0.00066 D49 -3.11365 -0.00001 -0.00037 0.00002 -0.00035 -3.11399 D50 -1.05193 -0.00001 -0.00041 0.00002 -0.00040 -1.05233 D51 1.09121 0.00001 -0.00003 0.00008 0.00005 1.09126 D52 1.08341 0.00005 0.00018 0.00101 0.00119 1.08460 D53 -3.13806 0.00004 0.00013 0.00101 0.00114 -3.13692 D54 -0.99492 0.00006 0.00051 0.00108 0.00159 -0.99333 D55 -1.04611 -0.00004 -0.00050 -0.00044 -0.00094 -1.04705 D56 1.01561 -0.00005 -0.00055 -0.00045 -0.00099 1.01461 D57 -3.12444 -0.00003 -0.00016 -0.00038 -0.00055 -3.12498 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007528 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-1.074983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002838 0.537958 -0.093919 2 7 0 -0.012514 0.098216 1.352019 3 6 0 1.358650 0.050293 1.937667 4 6 0 2.091968 1.226879 2.079691 5 6 0 3.377433 1.148075 2.616350 6 6 0 3.909867 -0.086134 2.997853 7 6 0 3.158765 -1.252153 2.845691 8 6 0 1.870360 -1.189175 2.311021 9 1 0 1.284702 -2.098442 2.191950 10 1 0 3.568648 -2.212585 3.140761 11 1 0 4.911072 -0.137582 3.413558 12 1 0 3.961603 2.055056 2.733789 13 1 0 1.688093 2.190430 1.783832 14 6 0 -1.014588 0.904711 2.182949 15 6 0 -1.217908 0.314925 3.568538 16 1 0 -1.962388 0.919968 4.094620 17 1 0 -1.603014 -0.710153 3.522807 18 1 0 -0.297718 0.324301 4.157994 19 1 0 -0.626544 1.924509 2.219347 20 1 0 -1.942082 0.907981 1.603996 21 1 0 -0.355059 -0.868903 1.361337 22 1 0 0.703046 -0.088285 -0.639809 23 1 0 -1.010069 0.429881 -0.499834 24 1 0 0.310893 1.580435 -0.138956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.511358 0.000000 3 C 2.493754 1.491768 0.000000 4 C 3.096355 2.496445 1.393658 0.000000 5 C 4.375390 3.767291 2.396085 1.395218 0.000000 6 C 5.025715 4.257679 2.766101 2.423176 1.397248 7 C 4.673493 3.756536 2.400269 2.805426 2.421055 8 C 3.503655 2.474324 1.391949 2.437200 2.797719 9 H 3.719350 2.685808 2.164992 3.423747 3.885809 10 H 5.548347 4.622134 3.384102 3.890549 3.406700 11 H 6.074970 5.342962 3.851397 3.404159 2.154182 12 H 5.100423 4.640271 3.380570 2.146917 1.085201 13 H 3.019249 2.730547 2.170803 1.085853 2.152547 14 C 2.518387 1.531349 2.534255 3.124923 4.420058 15 C 3.865195 2.532370 3.060788 3.742140 4.766337 16 H 4.640004 3.463979 4.054390 4.537835 5.545359 17 H 4.147174 2.809888 3.444183 4.414473 5.392544 18 H 4.267478 2.829479 2.783610 3.293112 4.069644 19 H 2.768165 2.112969 2.744636 2.810072 4.097841 20 H 2.603940 2.107710 3.426630 4.074499 5.420309 21 H 2.054529 1.026033 2.028269 3.300952 4.424337 22 H 1.090160 2.124662 2.663156 3.324822 4.391298 23 H 1.091312 2.129431 3.419989 4.112395 5.429234 24 H 1.089593 2.127104 2.784150 2.866989 4.145155 6 7 8 9 10 6 C 0.000000 7 C 1.395316 0.000000 8 C 2.418269 1.396361 0.000000 9 H 3.404460 2.157705 1.088090 0.000000 10 H 2.158390 1.085127 2.149422 2.475818 0.000000 11 H 1.085297 2.152980 3.401083 4.299751 2.486395 12 H 2.158032 3.405100 3.882920 4.971010 4.304975 13 H 3.404830 3.891247 3.425329 4.327090 4.976373 14 C 5.088821 4.744277 3.567028 3.782293 5.625032 15 C 5.174998 4.704627 3.658014 3.739304 5.429772 16 H 6.057930 5.701241 4.724370 4.824370 6.427682 17 H 5.572865 4.840123 3.709746 3.469500 5.399014 18 H 4.383851 4.019281 3.225288 3.498438 4.734907 19 H 5.022727 4.981170 3.992238 4.453959 5.963572 20 H 6.097246 5.676850 4.408249 4.449315 6.516726 21 H 4.634707 3.833686 2.440690 2.211448 4.513015 22 H 4.849359 4.419712 3.358866 3.521067 5.197791 23 H 6.058536 5.603655 4.338101 4.347884 6.418816 24 H 5.056643 5.004203 4.013112 4.462686 5.979675 11 12 13 14 15 11 H 0.000000 12 H 2.484198 0.000000 13 H 4.296887 2.467709 0.000000 14 C 6.141190 5.137042 3.019413 0.000000 15 C 6.147616 5.527405 3.891984 1.519554 0.000000 16 H 6.987612 6.183362 4.503314 2.133787 1.094116 17 H 6.540114 6.263697 4.718984 2.179278 1.095985 18 H 5.281952 4.813075 3.614212 2.179812 1.092839 19 H 6.028562 4.618743 2.370219 1.091738 2.181922 20 H 7.164736 6.119290 3.854243 1.093363 2.176136 21 H 5.698998 5.391357 3.703039 2.062942 2.649093 22 H 5.842918 5.156866 3.469423 3.450256 4.643579 23 H 7.120152 6.149393 3.949018 2.724483 4.075299 24 H 6.060824 4.669648 2.442517 2.757670 4.205266 16 17 18 19 20 16 H 0.000000 17 H 1.764487 0.000000 18 H 1.769170 1.782514 0.000000 19 H 2.512017 3.097409 2.535181 0.000000 20 H 2.490736 2.532817 3.093140 1.772745 0.000000 21 H 3.640660 2.500909 3.041104 2.934798 2.394753 22 H 5.525933 4.799167 4.918401 3.740846 3.608866 23 H 4.717638 4.222902 4.713168 3.126492 2.350176 24 H 4.850484 4.724230 4.517971 2.561010 2.926769 21 22 23 24 21 H 0.000000 22 H 2.394481 0.000000 23 H 2.362168 1.795231 0.000000 24 H 2.948496 1.785851 1.788560 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.689884 1.850366 0.547454 2 7 0 1.322328 0.387361 0.454066 3 6 0 -0.133699 0.185223 0.200107 4 6 0 -0.693911 0.620669 -0.999407 5 6 0 -2.061397 0.431545 -1.201509 6 6 0 -2.843630 -0.179218 -0.217953 7 6 0 -2.262485 -0.606518 0.976448 8 6 0 -0.894982 -0.425053 1.192848 9 1 0 -0.441766 -0.757873 2.124388 10 1 0 -2.866524 -1.081277 1.742765 11 1 0 -3.906728 -0.321239 -0.383847 12 1 0 -2.513172 0.764740 -2.130241 13 1 0 -0.095028 1.098675 -1.768775 14 6 0 2.232778 -0.364588 -0.520964 15 6 0 2.042345 -1.869973 -0.439753 16 1 0 2.739230 -2.343508 -1.137755 17 1 0 2.268793 -2.256183 0.560620 18 1 0 1.029313 -2.171405 -0.717604 19 1 0 2.004701 0.029176 -1.513346 20 1 0 3.252514 -0.070513 -0.258097 21 1 0 1.504652 -0.019597 1.378126 22 1 0 1.031288 2.325354 1.274836 23 1 0 2.732579 1.930525 0.859420 24 1 0 1.554423 2.306884 -0.432575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1967405 0.9013578 0.8424207 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.3149927058 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001158 -0.000091 0.000154 Ang= -0.13 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(RB3LYP) = -405.909143589 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001611 -0.000023134 0.000024539 2 7 0.000039014 -0.000056881 -0.000070161 3 6 0.000043253 0.000003871 0.000009151 4 6 -0.000033082 -0.000047204 -0.000003483 5 6 0.000020256 -0.000035073 0.000015568 6 6 -0.000022815 0.000036985 -0.000011565 7 6 -0.000039189 0.000012069 -0.000017492 8 6 0.000033678 0.000009872 0.000009155 9 1 0.000000389 0.000003616 -0.000002452 10 1 0.000003389 0.000003197 0.000001629 11 1 0.000001931 0.000002004 0.000000263 12 1 0.000001781 -0.000001634 -0.000001447 13 1 0.000014452 -0.000000279 0.000002757 14 6 -0.000041002 0.000026491 0.000051994 15 6 -0.000013417 0.000030907 -0.000013542 16 1 -0.000005754 -0.000009336 0.000015139 17 1 -0.000002041 -0.000002633 -0.000002199 18 1 -0.000005486 0.000002223 -0.000004600 19 1 -0.000014103 -0.000021853 -0.000000938 20 1 -0.000002263 0.000002221 0.000010976 21 1 0.000028222 0.000072642 0.000001536 22 1 -0.000000560 -0.000002829 -0.000012562 23 1 -0.000005129 -0.000001970 -0.000008159 24 1 -0.000003134 -0.000003273 0.000005893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072642 RMS 0.000022863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102184 RMS 0.000015856 Search for a local minimum. Step number 11 out of a maximum of 133 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 6 7 8 9 10 11 DE= -1.07D-06 DEPred=-1.07D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 3.4599D+00 3.5166D-02 Trust test= 9.98D-01 RLast= 1.17D-02 DXMaxT set to 2.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00276 0.00371 0.00438 0.02276 Eigenvalues --- 0.02710 0.02792 0.02816 0.02836 0.02863 Eigenvalues --- 0.02872 0.02876 0.02884 0.03732 0.03797 Eigenvalues --- 0.04620 0.04984 0.05257 0.05742 0.05839 Eigenvalues --- 0.05916 0.06216 0.08059 0.11977 0.15214 Eigenvalues --- 0.15785 0.15992 0.16001 0.16001 0.16003 Eigenvalues --- 0.16007 0.16025 0.16073 0.16137 0.16233 Eigenvalues --- 0.17175 0.18869 0.20545 0.21956 0.22027 Eigenvalues --- 0.23436 0.25475 0.26906 0.28930 0.30743 Eigenvalues --- 0.31910 0.32101 0.32108 0.32144 0.32173 Eigenvalues --- 0.32339 0.32411 0.32535 0.33201 0.33233 Eigenvalues --- 0.33271 0.33337 0.33943 0.34432 0.38993 Eigenvalues --- 0.50108 0.50586 0.55083 0.56295 0.57226 Eigenvalues --- 0.64532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-1.28344048D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86882 0.23716 -0.07275 -0.04130 0.00806 Iteration 1 RMS(Cart)= 0.00028959 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 -0.00002 0.00004 -0.00006 -0.00002 2.85603 R2 2.06010 0.00001 0.00000 0.00001 0.00002 2.06012 R3 2.06228 0.00001 -0.00001 0.00003 0.00002 2.06230 R4 2.05903 -0.00000 -0.00001 0.00000 -0.00001 2.05903 R5 2.81903 0.00002 0.00015 -0.00010 0.00006 2.81909 R6 2.89383 0.00010 0.00012 0.00019 0.00031 2.89414 R7 1.93892 -0.00008 -0.00004 -0.00016 -0.00020 1.93872 R8 2.63363 -0.00004 0.00001 -0.00007 -0.00006 2.63357 R9 2.63040 -0.00002 0.00002 -0.00003 -0.00001 2.63039 R10 2.63658 0.00000 0.00005 -0.00003 0.00002 2.63660 R11 2.05197 -0.00001 -0.00003 0.00002 -0.00001 2.05195 R12 2.64042 -0.00005 0.00003 -0.00010 -0.00007 2.64035 R13 2.05073 -0.00000 -0.00000 -0.00000 -0.00000 2.05073 R14 2.63677 -0.00001 0.00002 -0.00002 0.00000 2.63677 R15 2.05091 0.00000 -0.00001 0.00001 0.00000 2.05092 R16 2.63874 -0.00004 0.00006 -0.00011 -0.00005 2.63869 R17 2.05059 -0.00000 -0.00000 0.00000 -0.00000 2.05059 R18 2.05619 -0.00000 -0.00001 0.00001 -0.00001 2.05619 R19 2.87154 -0.00001 -0.00000 -0.00004 -0.00004 2.87150 R20 2.06308 -0.00003 -0.00004 -0.00003 -0.00006 2.06302 R21 2.06616 -0.00000 -0.00001 -0.00000 -0.00001 2.06614 R22 2.06758 0.00001 0.00001 0.00001 0.00002 2.06760 R23 2.07111 0.00000 -0.00001 0.00001 0.00000 2.07112 R24 2.06517 -0.00001 -0.00001 -0.00000 -0.00001 2.06515 A1 1.89238 0.00002 -0.00004 0.00011 0.00007 1.89245 A2 1.89772 0.00001 -0.00000 0.00002 0.00001 1.89773 A3 1.89628 -0.00001 -0.00010 0.00002 -0.00008 1.89620 A4 1.93315 -0.00001 0.00008 -0.00010 -0.00002 1.93313 A5 1.92034 0.00000 -0.00000 0.00002 0.00002 1.92036 A6 1.92317 0.00000 0.00005 -0.00005 -0.00000 1.92317 A7 1.95957 -0.00000 -0.00005 0.00013 0.00008 1.95965 A8 1.94989 -0.00001 0.00006 -0.00003 0.00003 1.94992 A9 1.85988 -0.00000 -0.00005 -0.00003 -0.00008 1.85981 A10 1.98818 0.00002 0.00021 -0.00003 0.00018 1.98836 A11 1.84732 -0.00001 -0.00012 -0.00002 -0.00013 1.84719 A12 1.84733 -0.00001 -0.00008 -0.00004 -0.00012 1.84721 A13 2.09039 0.00002 0.00010 -0.00004 0.00006 2.09045 A14 2.06214 -0.00001 -0.00015 0.00010 -0.00006 2.06208 A15 2.13057 -0.00001 0.00005 -0.00005 -0.00000 2.13056 A16 2.06724 0.00001 -0.00005 0.00005 0.00000 2.06725 A17 2.12431 0.00001 0.00002 0.00004 0.00006 2.12437 A18 2.09163 -0.00002 0.00003 -0.00010 -0.00007 2.09157 A19 2.10133 -0.00000 0.00003 -0.00003 -0.00000 2.10133 A20 2.08332 0.00000 -0.00001 0.00002 0.00001 2.08333 A21 2.09853 -0.00000 -0.00001 0.00000 -0.00001 2.09852 A22 2.09816 -0.00000 0.00000 -0.00001 -0.00000 2.09815 A23 2.09207 0.00000 0.00000 -0.00001 -0.00001 2.09207 A24 2.09295 0.00000 -0.00000 0.00002 0.00001 2.09296 A25 2.09526 0.00000 -0.00001 0.00002 0.00001 2.09527 A26 2.10209 -0.00001 -0.00000 -0.00002 -0.00002 2.10207 A27 2.08583 0.00000 0.00002 -0.00000 0.00002 2.08585 A28 2.07381 0.00000 -0.00001 0.00001 -0.00000 2.07380 A29 2.11401 -0.00000 -0.00004 0.00002 -0.00003 2.11399 A30 2.09537 0.00000 0.00005 -0.00002 0.00003 2.09540 A31 1.95835 0.00003 0.00007 0.00002 0.00009 1.95844 A32 1.85194 -0.00001 0.00004 -0.00004 0.00000 1.85195 A33 1.84352 -0.00000 -0.00000 -0.00000 -0.00001 1.84351 A34 1.96028 -0.00001 -0.00004 0.00004 0.00001 1.96029 A35 1.95033 -0.00002 -0.00000 -0.00007 -0.00007 1.95026 A36 1.89270 0.00000 -0.00007 0.00005 -0.00002 1.89268 A37 1.89109 0.00003 0.00000 0.00015 0.00015 1.89124 A38 1.95195 -0.00001 0.00000 -0.00005 -0.00004 1.95190 A39 1.95609 -0.00001 -0.00005 0.00001 -0.00004 1.95605 A40 1.87359 -0.00001 0.00000 -0.00005 -0.00004 1.87355 A41 1.88478 -0.00001 -0.00000 -0.00002 -0.00002 1.88476 A42 1.90329 0.00000 0.00005 -0.00005 0.00000 1.90329 D1 0.91287 -0.00001 -0.00030 0.00007 -0.00022 0.91265 D2 -3.11188 0.00001 -0.00000 0.00012 0.00012 -3.11176 D3 -1.10201 0.00000 -0.00010 0.00005 -0.00006 -1.10207 D4 3.01594 -0.00001 -0.00022 0.00002 -0.00020 3.01574 D5 -1.00881 0.00001 0.00007 0.00007 0.00014 -1.00866 D6 1.00105 0.00000 -0.00003 -0.00000 -0.00003 1.00102 D7 -1.17393 -0.00001 -0.00021 -0.00002 -0.00024 -1.17417 D8 1.08450 0.00001 0.00008 0.00003 0.00010 1.08460 D9 3.09436 -0.00000 -0.00002 -0.00005 -0.00007 3.09429 D10 1.13411 0.00001 0.00019 0.00009 0.00027 1.13438 D11 -1.99323 0.00001 0.00041 -0.00009 0.00032 -1.99291 D12 -1.10431 -0.00000 -0.00003 0.00004 0.00001 -1.10430 D13 2.05154 -0.00000 0.00019 -0.00014 0.00005 2.05159 D14 -3.12659 -0.00000 0.00003 0.00011 0.00014 -3.12645 D15 0.02926 -0.00000 0.00026 -0.00007 0.00019 0.02944 D16 2.96217 -0.00001 -0.00027 -0.00013 -0.00040 2.96177 D17 -1.17410 -0.00000 -0.00024 -0.00009 -0.00033 -1.17443 D18 0.83313 -0.00001 -0.00030 -0.00005 -0.00035 0.83278 D19 -1.07766 0.00000 -0.00011 0.00000 -0.00010 -1.07777 D20 1.06925 0.00001 -0.00008 0.00004 -0.00004 1.06921 D21 3.07649 0.00001 -0.00014 0.00008 -0.00006 3.07643 D22 0.94461 -0.00000 -0.00019 -0.00006 -0.00025 0.94437 D23 3.09153 0.00000 -0.00016 -0.00002 -0.00018 3.09135 D24 -1.18442 0.00000 -0.00023 0.00002 -0.00021 -1.18463 D25 -3.12878 0.00000 0.00015 -0.00012 0.00003 -3.12875 D26 0.01171 -0.00000 0.00016 -0.00020 -0.00004 0.01167 D27 -0.00202 -0.00000 -0.00009 0.00007 -0.00002 -0.00204 D28 3.13847 -0.00000 -0.00008 -0.00001 -0.00008 3.13838 D29 3.12820 0.00000 -0.00016 0.00016 -0.00000 3.12820 D30 -0.01303 0.00000 -0.00011 0.00012 0.00001 -0.01301 D31 0.00121 0.00000 0.00007 -0.00003 0.00004 0.00125 D32 -3.14002 0.00000 0.00012 -0.00007 0.00005 -3.13996 D33 0.00169 -0.00000 0.00004 -0.00005 -0.00002 0.00167 D34 -3.14137 -0.00000 0.00006 -0.00011 -0.00005 -3.14142 D35 -3.13882 0.00000 0.00003 0.00002 0.00005 -3.13877 D36 0.00131 0.00000 0.00005 -0.00004 0.00002 0.00133 D37 -0.00061 0.00000 0.00003 0.00001 0.00004 -0.00057 D38 3.14065 -0.00000 0.00003 -0.00003 -0.00000 3.14065 D39 -3.14072 0.00000 0.00000 0.00007 0.00007 -3.14065 D40 0.00054 0.00000 -0.00000 0.00003 0.00003 0.00057 D41 -0.00022 -0.00000 -0.00004 0.00003 -0.00002 -0.00024 D42 -3.14158 -0.00000 -0.00003 -0.00000 -0.00003 3.14157 D43 -3.14148 0.00000 -0.00004 0.00006 0.00002 -3.14146 D44 0.00034 0.00000 -0.00002 0.00003 0.00001 0.00035 D45 -0.00007 -0.00000 -0.00000 -0.00002 -0.00002 -0.00009 D46 3.14117 -0.00000 -0.00006 0.00002 -0.00004 3.14113 D47 3.14130 -0.00000 -0.00002 0.00001 -0.00001 3.14129 D48 -0.00066 -0.00000 -0.00007 0.00005 -0.00002 -0.00068 D49 -3.11399 0.00000 0.00009 0.00018 0.00027 -3.11372 D50 -1.05233 0.00000 0.00009 0.00019 0.00028 -1.05204 D51 1.09126 -0.00000 0.00012 0.00011 0.00022 1.09148 D52 1.08460 -0.00000 0.00001 0.00019 0.00020 1.08479 D53 -3.13692 -0.00000 0.00001 0.00020 0.00021 -3.13671 D54 -0.99333 -0.00001 0.00004 0.00011 0.00015 -0.99319 D55 -1.04705 0.00001 0.00013 0.00014 0.00027 -1.04678 D56 1.01461 0.00001 0.00013 0.00015 0.00029 1.01490 D57 -3.12498 0.00000 0.00016 0.00007 0.00023 -3.12476 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001425 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-6.242831D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4918 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5313 -DE/DX = 0.0001 ! ! R7 R(2,21) 1.026 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.3937 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3919 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0859 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3972 -DE/DX = -0.0001 ! ! R13 R(5,12) 1.0852 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3953 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0853 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3964 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0881 -DE/DX = 0.0 ! ! R19 R(14,15) 1.5196 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0917 -DE/DX = 0.0 ! ! R21 R(14,20) 1.0934 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0941 -DE/DX = 0.0 ! ! R23 R(15,17) 1.096 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,22) 108.4256 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.7311 -DE/DX = 0.0 ! ! A3 A(2,1,24) 108.6487 -DE/DX = 0.0 ! ! A4 A(22,1,23) 110.7613 -DE/DX = 0.0 ! ! A5 A(22,1,24) 110.0276 -DE/DX = 0.0 ! ! A6 A(23,1,24) 110.1896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2752 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.7206 -DE/DX = 0.0 ! ! A9 A(1,2,21) 106.5635 -DE/DX = 0.0 ! ! A10 A(3,2,14) 113.9141 -DE/DX = 0.0 ! ! A11 A(3,2,21) 105.8439 -DE/DX = 0.0 ! ! A12 A(14,2,21) 105.8442 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.7706 -DE/DX = 0.0 ! ! A14 A(2,3,8) 118.1517 -DE/DX = 0.0 ! ! A15 A(4,3,8) 122.0724 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4443 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.7139 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.8418 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.3976 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.3655 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.2369 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.2156 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.8671 -DE/DX = 0.0 ! ! A24 A(7,6,11) 119.9173 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0497 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.4411 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.5092 -DE/DX = 0.0 ! ! A28 A(3,8,7) 118.8203 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.1239 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.0558 -DE/DX = 0.0 ! ! A31 A(2,14,15) 112.205 -DE/DX = 0.0 ! ! A32 A(2,14,19) 106.1084 -DE/DX = 0.0 ! ! A33 A(2,14,20) 105.6259 -DE/DX = 0.0 ! ! A34 A(15,14,19) 112.3159 -DE/DX = 0.0 ! ! A35 A(15,14,20) 111.7458 -DE/DX = 0.0 ! ! A36 A(19,14,20) 108.4439 -DE/DX = 0.0 ! ! A37 A(14,15,16) 108.3517 -DE/DX = 0.0 ! ! A38 A(14,15,17) 111.8383 -DE/DX = 0.0 ! ! A39 A(14,15,18) 112.0759 -DE/DX = 0.0 ! ! A40 A(16,15,17) 107.349 -DE/DX = 0.0 ! ! A41 A(16,15,18) 107.9899 -DE/DX = 0.0 ! ! A42 A(17,15,18) 109.0503 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 52.3037 -DE/DX = 0.0 ! ! D2 D(22,1,2,14) -178.2974 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) -63.1408 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 172.8007 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -57.8004 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 57.3562 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -67.2615 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) 62.1373 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) 177.2939 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.9797 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -114.2036 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -63.2724 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 117.5444 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) -179.1405 -DE/DX = 0.0 ! ! D15 D(21,2,3,8) 1.6762 -DE/DX = 0.0 ! ! D16 D(1,2,14,15) 169.7196 -DE/DX = 0.0 ! ! D17 D(1,2,14,19) -67.2712 -DE/DX = 0.0 ! ! D18 D(1,2,14,20) 47.7349 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) -61.7456 -DE/DX = 0.0 ! ! D20 D(3,2,14,19) 61.2636 -DE/DX = 0.0 ! ! D21 D(3,2,14,20) 176.2697 -DE/DX = 0.0 ! ! D22 D(21,2,14,15) 54.1224 -DE/DX = 0.0 ! ! D23 D(21,2,14,19) 177.1315 -DE/DX = 0.0 ! ! D24 D(21,2,14,20) -67.8623 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -179.2658 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) 0.6707 -DE/DX = 0.0 ! ! D27 D(8,3,4,5) -0.1156 -DE/DX = 0.0 ! ! D28 D(8,3,4,13) 179.8208 -DE/DX = 0.0 ! ! D29 D(2,3,8,7) 179.2328 -DE/DX = 0.0 ! ! D30 D(2,3,8,9) -0.7463 -DE/DX = 0.0 ! ! D31 D(4,3,8,7) 0.0695 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) -179.9097 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 0.0968 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -179.9872 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -179.8409 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.0751 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -0.0347 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) 179.946 -DE/DX = 0.0 ! ! D39 D(12,5,6,7) -179.95 -DE/DX = 0.0 ! ! D40 D(12,5,6,11) 0.0308 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -0.0128 -DE/DX = 0.0 ! ! D42 D(5,6,7,10) 180.0005 -DE/DX = 0.0 ! ! D43 D(11,6,7,8) -179.9936 -DE/DX = 0.0 ! ! D44 D(11,6,7,10) 0.0197 -DE/DX = 0.0 ! ! D45 D(6,7,8,3) -0.0038 -DE/DX = 0.0 ! ! D46 D(6,7,8,9) 179.9756 -DE/DX = 0.0 ! ! D47 D(10,7,8,3) 179.983 -DE/DX = 0.0 ! ! D48 D(10,7,8,9) -0.0376 -DE/DX = 0.0 ! ! D49 D(2,14,15,16) -178.4187 -DE/DX = 0.0 ! ! D50 D(2,14,15,17) -60.294 -DE/DX = 0.0 ! ! D51 D(2,14,15,18) 62.5245 -DE/DX = 0.0 ! ! D52 D(19,14,15,16) 62.1429 -DE/DX = 0.0 ! ! D53 D(19,14,15,17) -179.7324 -DE/DX = 0.0 ! ! D54 D(19,14,15,18) -56.9138 -DE/DX = 0.0 ! ! D55 D(20,14,15,16) -59.9917 -DE/DX = 0.0 ! ! D56 D(20,14,15,17) 58.133 -DE/DX = 0.0 ! ! D57 D(20,14,15,18) -179.0485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002838 0.537958 -0.093919 2 7 0 -0.012514 0.098216 1.352019 3 6 0 1.358650 0.050293 1.937667 4 6 0 2.091968 1.226879 2.079691 5 6 0 3.377433 1.148075 2.616350 6 6 0 3.909867 -0.086134 2.997853 7 6 0 3.158765 -1.252153 2.845691 8 6 0 1.870360 -1.189175 2.311021 9 1 0 1.284702 -2.098442 2.191950 10 1 0 3.568648 -2.212585 3.140761 11 1 0 4.911072 -0.137582 3.413558 12 1 0 3.961603 2.055056 2.733789 13 1 0 1.688093 2.190430 1.783832 14 6 0 -1.014588 0.904711 2.182949 15 6 0 -1.217908 0.314925 3.568538 16 1 0 -1.962388 0.919968 4.094620 17 1 0 -1.603014 -0.710153 3.522807 18 1 0 -0.297718 0.324301 4.157994 19 1 0 -0.626544 1.924509 2.219347 20 1 0 -1.942082 0.907981 1.603996 21 1 0 -0.355059 -0.868903 1.361337 22 1 0 0.703046 -0.088285 -0.639809 23 1 0 -1.010069 0.429881 -0.499834 24 1 0 0.310893 1.580435 -0.138956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.511358 0.000000 3 C 2.493754 1.491768 0.000000 4 C 3.096355 2.496445 1.393658 0.000000 5 C 4.375390 3.767291 2.396085 1.395218 0.000000 6 C 5.025715 4.257679 2.766101 2.423176 1.397248 7 C 4.673493 3.756536 2.400269 2.805426 2.421055 8 C 3.503655 2.474324 1.391949 2.437200 2.797719 9 H 3.719350 2.685808 2.164992 3.423747 3.885809 10 H 5.548347 4.622134 3.384102 3.890549 3.406700 11 H 6.074970 5.342962 3.851397 3.404159 2.154182 12 H 5.100423 4.640271 3.380570 2.146917 1.085201 13 H 3.019249 2.730547 2.170803 1.085853 2.152547 14 C 2.518387 1.531349 2.534255 3.124923 4.420058 15 C 3.865195 2.532370 3.060788 3.742140 4.766337 16 H 4.640004 3.463979 4.054390 4.537835 5.545359 17 H 4.147174 2.809888 3.444183 4.414473 5.392544 18 H 4.267478 2.829479 2.783610 3.293112 4.069644 19 H 2.768165 2.112969 2.744636 2.810072 4.097841 20 H 2.603940 2.107710 3.426630 4.074499 5.420309 21 H 2.054529 1.026033 2.028269 3.300952 4.424337 22 H 1.090160 2.124662 2.663156 3.324822 4.391298 23 H 1.091312 2.129431 3.419989 4.112395 5.429234 24 H 1.089593 2.127104 2.784150 2.866989 4.145155 6 7 8 9 10 6 C 0.000000 7 C 1.395316 0.000000 8 C 2.418269 1.396361 0.000000 9 H 3.404460 2.157705 1.088090 0.000000 10 H 2.158390 1.085127 2.149422 2.475818 0.000000 11 H 1.085297 2.152980 3.401083 4.299751 2.486395 12 H 2.158032 3.405100 3.882920 4.971010 4.304975 13 H 3.404830 3.891247 3.425329 4.327090 4.976373 14 C 5.088821 4.744277 3.567028 3.782293 5.625032 15 C 5.174998 4.704627 3.658014 3.739304 5.429772 16 H 6.057930 5.701241 4.724370 4.824370 6.427682 17 H 5.572865 4.840123 3.709746 3.469500 5.399014 18 H 4.383851 4.019281 3.225288 3.498438 4.734907 19 H 5.022727 4.981170 3.992238 4.453959 5.963572 20 H 6.097246 5.676850 4.408249 4.449315 6.516726 21 H 4.634707 3.833686 2.440690 2.211448 4.513015 22 H 4.849359 4.419712 3.358866 3.521067 5.197791 23 H 6.058536 5.603655 4.338101 4.347884 6.418816 24 H 5.056643 5.004203 4.013112 4.462686 5.979675 11 12 13 14 15 11 H 0.000000 12 H 2.484198 0.000000 13 H 4.296887 2.467709 0.000000 14 C 6.141190 5.137042 3.019413 0.000000 15 C 6.147616 5.527405 3.891984 1.519554 0.000000 16 H 6.987612 6.183362 4.503314 2.133787 1.094116 17 H 6.540114 6.263697 4.718984 2.179278 1.095985 18 H 5.281952 4.813075 3.614212 2.179812 1.092839 19 H 6.028562 4.618743 2.370219 1.091738 2.181922 20 H 7.164736 6.119290 3.854243 1.093363 2.176136 21 H 5.698998 5.391357 3.703039 2.062942 2.649093 22 H 5.842918 5.156866 3.469423 3.450256 4.643579 23 H 7.120152 6.149393 3.949018 2.724483 4.075299 24 H 6.060824 4.669648 2.442517 2.757670 4.205266 16 17 18 19 20 16 H 0.000000 17 H 1.764487 0.000000 18 H 1.769170 1.782514 0.000000 19 H 2.512017 3.097409 2.535181 0.000000 20 H 2.490736 2.532817 3.093140 1.772745 0.000000 21 H 3.640660 2.500909 3.041104 2.934798 2.394753 22 H 5.525933 4.799167 4.918401 3.740846 3.608866 23 H 4.717638 4.222902 4.713168 3.126492 2.350176 24 H 4.850484 4.724230 4.517971 2.561010 2.926769 21 22 23 24 21 H 0.000000 22 H 2.394481 0.000000 23 H 2.362168 1.795231 0.000000 24 H 2.948496 1.785851 1.788560 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.689884 1.850366 0.547454 2 7 0 1.322328 0.387361 0.454066 3 6 0 -0.133699 0.185223 0.200107 4 6 0 -0.693911 0.620669 -0.999407 5 6 0 -2.061397 0.431545 -1.201509 6 6 0 -2.843630 -0.179218 -0.217953 7 6 0 -2.262485 -0.606518 0.976448 8 6 0 -0.894982 -0.425053 1.192848 9 1 0 -0.441766 -0.757873 2.124388 10 1 0 -2.866524 -1.081277 1.742765 11 1 0 -3.906728 -0.321239 -0.383847 12 1 0 -2.513172 0.764740 -2.130241 13 1 0 -0.095028 1.098675 -1.768775 14 6 0 2.232778 -0.364588 -0.520964 15 6 0 2.042345 -1.869973 -0.439753 16 1 0 2.739230 -2.343508 -1.137755 17 1 0 2.268793 -2.256183 0.560620 18 1 0 1.029313 -2.171405 -0.717604 19 1 0 2.004701 0.029176 -1.513346 20 1 0 3.252514 -0.070513 -0.258097 21 1 0 1.504652 -0.019597 1.378126 22 1 0 1.031288 2.325354 1.274836 23 1 0 2.732579 1.930525 0.859420 24 1 0 1.554423 2.306884 -0.432575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1967405 0.9013578 0.8424207 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.63039 -10.40773 -10.40356 -10.39895 -10.35438 Alpha occ. eigenvalues -- -10.35315 -10.34018 -10.33989 -10.33777 -10.33546 Alpha occ. eigenvalues -- -1.17984 -1.00893 -0.94033 -0.91257 -0.90411 Alpha occ. eigenvalues -- -0.86524 -0.81179 -0.78276 -0.75201 -0.71004 Alpha occ. eigenvalues -- -0.67757 -0.66792 -0.64212 -0.61603 -0.60314 Alpha occ. eigenvalues -- -0.59943 -0.58072 -0.57667 -0.57187 -0.54484 Alpha occ. eigenvalues -- -0.53696 -0.52192 -0.51710 -0.50544 -0.49886 Alpha occ. eigenvalues -- -0.40606 -0.40412 Alpha virt. eigenvalues -- -0.16197 -0.15512 -0.11608 -0.07101 -0.06614 Alpha virt. eigenvalues -- -0.03961 -0.03835 -0.03007 -0.02333 -0.00511 Alpha virt. eigenvalues -- 0.00878 0.01530 0.02037 0.02491 0.02695 Alpha virt. eigenvalues -- 0.03927 0.04353 0.06024 0.06495 0.08059 Alpha virt. eigenvalues -- 0.08234 0.15462 0.15899 0.18157 0.19156 Alpha virt. eigenvalues -- 0.29334 0.29965 0.32705 0.34317 0.35106 Alpha virt. eigenvalues -- 0.38086 0.39033 0.40098 0.40755 0.42086 Alpha virt. eigenvalues -- 0.43282 0.44640 0.45049 0.45375 0.47053 Alpha virt. eigenvalues -- 0.47461 0.48683 0.49173 0.51441 0.55843 Alpha virt. eigenvalues -- 0.57444 0.61313 0.61545 0.63465 0.64910 Alpha virt. eigenvalues -- 0.66090 0.67274 0.69525 0.70775 0.71325 Alpha virt. eigenvalues -- 0.73093 0.73274 0.74095 0.75332 0.77507 Alpha virt. eigenvalues -- 0.78355 0.78513 0.79428 0.80824 0.81171 Alpha virt. eigenvalues -- 0.82252 0.84858 0.86229 0.86935 0.93587 Alpha virt. eigenvalues -- 0.97426 0.99566 1.03102 1.03311 1.07848 Alpha virt. eigenvalues -- 1.14119 1.16203 1.22754 1.27329 1.28227 Alpha virt. eigenvalues -- 1.29164 1.32083 1.34295 1.35456 1.37474 Alpha virt. eigenvalues -- 1.41716 1.50381 1.52401 1.58109 1.62231 Alpha virt. eigenvalues -- 1.66977 1.68306 1.69550 1.72362 1.73417 Alpha virt. eigenvalues -- 1.76033 1.79435 1.81629 1.82385 1.83707 Alpha virt. eigenvalues -- 1.84989 1.91202 1.93383 1.94779 1.98504 Alpha virt. eigenvalues -- 1.99889 2.00750 2.03592 2.05145 2.08351 Alpha virt. eigenvalues -- 2.11668 2.12849 2.15043 2.15332 2.19526 Alpha virt. eigenvalues -- 2.20222 2.27480 2.32448 2.35759 2.41660 Alpha virt. eigenvalues -- 2.45095 2.48180 2.49501 2.55378 2.56972 Alpha virt. eigenvalues -- 2.57798 2.59807 2.65203 2.74692 2.90865 Alpha virt. eigenvalues -- 3.25478 3.85116 3.94669 3.96288 4.00940 Alpha virt. eigenvalues -- 4.03430 4.10809 4.17584 4.23557 4.28068 Alpha virt. eigenvalues -- 4.53969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086767 0.233818 -0.038139 -0.001568 0.000145 0.000016 2 N 0.233818 6.975703 0.165844 -0.058874 0.003411 0.000374 3 C -0.038139 0.165844 4.774238 0.538917 -0.017444 -0.035149 4 C -0.001568 -0.058874 0.538917 4.920420 0.541599 -0.042355 5 C 0.000145 0.003411 -0.017444 0.541599 4.820370 0.546488 6 C 0.000016 0.000374 -0.035149 -0.042355 0.546488 4.821780 7 C -0.000140 0.004495 -0.020775 -0.041961 -0.021547 0.552074 8 C -0.001288 -0.047186 0.551642 -0.049372 -0.042079 -0.043363 9 H 0.000103 -0.008201 -0.050377 0.004240 0.000283 0.004201 10 H 0.000002 -0.000108 0.003627 0.000824 0.004028 -0.034389 11 H -0.000000 0.000004 0.000694 0.004678 -0.037792 0.365603 12 H -0.000001 -0.000110 0.003569 -0.036436 0.362745 -0.034342 13 H 0.000159 -0.005580 -0.051716 0.357808 -0.025962 0.004212 14 C -0.045619 0.208491 -0.036082 -0.001771 0.000220 0.000010 15 C 0.003744 -0.045082 -0.000636 -0.002093 -0.000111 0.000015 16 H -0.000086 0.003285 0.000121 0.000013 -0.000001 -0.000000 17 H 0.000019 -0.003201 -0.001317 0.000062 0.000003 -0.000001 18 H 0.000028 -0.004763 0.007643 0.001096 -0.000087 -0.000001 19 H -0.001200 -0.034372 -0.008517 0.005343 0.000141 -0.000001 20 H -0.000159 -0.034827 0.004754 0.000012 -0.000003 0.000000 21 H -0.025223 0.297459 -0.036127 0.004634 -0.000029 0.000001 22 H 0.375826 -0.028623 0.002688 -0.000293 -0.000086 -0.000005 23 H 0.369963 -0.028512 0.004349 0.000089 -0.000001 -0.000000 24 H 0.382919 -0.029261 -0.006242 0.004189 0.000079 -0.000002 7 8 9 10 11 12 1 C -0.000140 -0.001288 0.000103 0.000002 -0.000000 -0.000001 2 N 0.004495 -0.047186 -0.008201 -0.000108 0.000004 -0.000110 3 C -0.020775 0.551642 -0.050377 0.003627 0.000694 0.003569 4 C -0.041961 -0.049372 0.004240 0.000824 0.004678 -0.036436 5 C -0.021547 -0.042079 0.000283 0.004028 -0.037792 0.362745 6 C 0.552074 -0.043363 0.004201 -0.034389 0.365603 -0.034342 7 C 4.817013 0.538053 -0.025513 0.362417 -0.037881 0.004009 8 C 0.538053 4.936342 0.353989 -0.035581 0.004696 0.000909 9 H -0.025513 0.353989 0.549169 -0.004826 -0.000145 0.000013 10 H 0.362417 -0.035581 -0.004826 0.520275 -0.004576 -0.000149 11 H -0.037881 0.004696 -0.000145 -0.004576 0.521438 -0.004536 12 H 0.004009 0.000909 0.000013 -0.000149 -0.004536 0.521584 13 H 0.000291 0.004017 -0.000132 0.000013 -0.000146 -0.004899 14 C -0.000115 -0.001136 0.000035 0.000002 -0.000000 -0.000001 15 C 0.000007 0.001134 0.000014 -0.000002 0.000000 -0.000001 16 H 0.000001 0.000029 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000002 0.000318 0.000040 -0.000000 -0.000000 0.000000 18 H -0.000077 0.000454 0.000063 -0.000002 0.000000 -0.000001 19 H 0.000006 0.000082 -0.000008 0.000000 -0.000000 0.000003 20 H 0.000001 -0.000121 -0.000003 -0.000000 0.000000 -0.000000 21 H 0.000093 0.001390 0.008880 -0.000017 -0.000001 0.000003 22 H -0.000039 0.001352 0.000085 0.000001 -0.000000 -0.000000 23 H 0.000001 -0.000067 -0.000009 -0.000000 0.000000 -0.000000 24 H 0.000009 0.000025 -0.000008 0.000000 -0.000000 0.000002 13 14 15 16 17 18 1 C 0.000159 -0.045619 0.003744 -0.000086 0.000019 0.000028 2 N -0.005580 0.208491 -0.045082 0.003285 -0.003201 -0.004763 3 C -0.051716 -0.036082 -0.000636 0.000121 -0.001317 0.007643 4 C 0.357808 -0.001771 -0.002093 0.000013 0.000062 0.001096 5 C -0.025962 0.000220 -0.000111 -0.000001 0.000003 -0.000087 6 C 0.004212 0.000010 0.000015 -0.000000 -0.000001 -0.000001 7 C 0.000291 -0.000115 0.000007 0.000001 0.000002 -0.000077 8 C 0.004017 -0.001136 0.001134 0.000029 0.000318 0.000454 9 H -0.000132 0.000035 0.000014 -0.000000 0.000040 0.000063 10 H 0.000013 0.000002 -0.000002 0.000000 -0.000000 -0.000002 11 H -0.000146 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.004899 -0.000001 -0.000001 0.000000 0.000000 -0.000001 13 H 0.548076 -0.000028 0.000062 0.000001 -0.000003 0.000037 14 C -0.000028 5.036658 0.362937 -0.025093 -0.035239 -0.031290 15 C 0.000062 0.362937 5.092475 0.376295 0.378547 0.378299 16 H 0.000001 -0.025093 0.376295 0.475664 -0.022007 -0.020548 17 H -0.000003 -0.035239 0.378547 -0.022007 0.524872 -0.026853 18 H 0.000037 -0.031290 0.378299 -0.020548 -0.026853 0.492879 19 H 0.002549 0.382820 -0.029858 -0.001996 0.003909 -0.003701 20 H -0.000043 0.377765 -0.033697 -0.001796 -0.003673 0.003874 21 H -0.000105 -0.026012 0.000084 -0.000102 0.005112 -0.000437 22 H 0.000069 0.003601 -0.000162 0.000002 0.000000 0.000004 23 H -0.000034 -0.000625 -0.000055 -0.000007 -0.000007 -0.000005 24 H 0.001899 -0.001922 0.000047 0.000002 0.000002 -0.000002 19 20 21 22 23 24 1 C -0.001200 -0.000159 -0.025223 0.375826 0.369963 0.382919 2 N -0.034372 -0.034827 0.297459 -0.028623 -0.028512 -0.029261 3 C -0.008517 0.004754 -0.036127 0.002688 0.004349 -0.006242 4 C 0.005343 0.000012 0.004634 -0.000293 0.000089 0.004189 5 C 0.000141 -0.000003 -0.000029 -0.000086 -0.000001 0.000079 6 C -0.000001 0.000000 0.000001 -0.000005 -0.000000 -0.000002 7 C 0.000006 0.000001 0.000093 -0.000039 0.000001 0.000009 8 C 0.000082 -0.000121 0.001390 0.001352 -0.000067 0.000025 9 H -0.000008 -0.000003 0.008880 0.000085 -0.000009 -0.000008 10 H 0.000000 -0.000000 -0.000017 0.000001 -0.000000 0.000000 11 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 12 H 0.000003 -0.000000 0.000003 -0.000000 -0.000000 0.000002 13 H 0.002549 -0.000043 -0.000105 0.000069 -0.000034 0.001899 14 C 0.382820 0.377765 -0.026012 0.003601 -0.000625 -0.001922 15 C -0.029858 -0.033697 0.000084 -0.000162 -0.000055 0.000047 16 H -0.001996 -0.001796 -0.000102 0.000002 -0.000007 0.000002 17 H 0.003909 -0.003673 0.005112 0.000000 -0.000007 0.000002 18 H -0.003701 0.003874 -0.000437 0.000004 -0.000005 -0.000002 19 H 0.491672 -0.028810 0.004393 -0.000057 -0.000397 0.002900 20 H -0.028810 0.509816 -0.003393 0.000026 0.003261 -0.000680 21 H 0.004393 -0.003393 0.371262 -0.002020 -0.003049 0.003603 22 H -0.000057 0.000026 -0.002020 0.457705 -0.021237 -0.020926 23 H -0.000397 0.003261 -0.003049 -0.021237 0.478240 -0.022115 24 H 0.002900 -0.000680 0.003603 -0.020926 -0.022115 0.458006 Mulliken charges: 1 1 C -0.340086 2 N -0.564185 3 C 0.244435 4 C -0.149201 5 C -0.134371 6 C -0.105166 7 C -0.130426 8 C -0.174241 9 H 0.168106 10 H 0.188460 11 H 0.187963 12 H 0.187637 13 H 0.169453 14 C -0.167609 15 C -0.481963 16 H 0.216225 17 H 0.179413 18 H 0.203387 19 H 0.215097 20 H 0.207696 21 H 0.399598 22 H 0.232087 23 H 0.220215 24 H 0.227475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339692 2 N -0.164588 3 C 0.244435 4 C 0.020252 5 C 0.053267 6 C 0.082797 7 C 0.058034 8 C -0.006135 14 C 0.255184 15 C 0.117062 Electronic spatial extent (au): = 1571.6462 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7736 Y= 1.0397 Z= 0.9931 Tot= 4.0382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3679 YY= -52.2687 ZZ= -49.3052 XY= 2.9121 XZ= 2.1190 YZ= -1.5795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6127 YY= -7.2881 ZZ= -4.3246 XY= 2.9121 XZ= 2.1190 YZ= -1.5795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0214 YYY= 7.4629 ZZZ= 3.6651 XYY= 19.3526 XXY= -4.4971 XXZ= -1.1391 XZZ= 2.0617 YZZ= 1.4973 YYZ= 1.5833 XYZ= 10.2606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1071.3664 YYYY= -413.4469 ZZZZ= -296.8224 XXXY= 23.6560 XXXZ= 12.3675 YYYX= 8.1466 YYYZ= 10.9477 ZZZX= 8.3921 ZZZY= -14.1959 XXYY= -263.5302 XXZZ= -234.2775 YYZZ= -115.3142 XXYZ= -3.0389 YYXZ= -2.4809 ZZXY= 0.6314 N-N= 5.293149927058D+02 E-N=-1.984505395163D+03 KE= 4.018391478404D+02 B after Tr= 0.004106 0.033566 0.010779 Rot= 0.999984 -0.005719 -0.000173 -0.000310 Ang= -0.66 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 C,2,B13,3,A12,4,D11,0 C,14,B14,2,A13,3,D12,0 H,15,B15,14,A14,2,D13,0 H,15,B16,14,A15,2,D14,0 H,15,B17,14,A16,2,D15,0 H,14,B18,2,A17,3,D16,0 H,14,B19,2,A18,3,D17,0 H,2,B20,3,A19,4,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 H,1,B23,2,A22,3,D21,0 Variables: B1=1.51135815 B2=1.49176753 B3=1.3936581 B4=1.39521766 B5=1.39724784 B6=1.39531633 B7=1.39194931 B8=1.08808997 B9=1.08512658 B10=1.08529702 B11=1.08520144 B12=1.08585345 B13=1.53134895 B14=1.51955389 B15=1.09411586 B16=1.09598512 B17=1.09283866 B18=1.09173753 B19=1.09336258 B20=1.02603304 B21=1.09015977 B22=1.09131177 B23=1.08959347 A1=112.27520459 A2=119.77063722 A3=118.44432405 A4=120.39755053 A5=120.2156411 A6=122.07239049 A7=121.12388747 A8=119.50919314 A9=119.86705883 A10=120.2368731 A11=119.84177569 A12=113.91405029 A13=112.20499246 A14=108.35167404 A15=111.83828173 A16=112.07587466 A17=106.10840146 A18=105.62587401 A19=105.84388265 A20=108.42555259 A21=108.73111162 A22=108.64866102 D1=64.97966033 D2=-179.26577109 D3=0.09679595 D4=-0.03473472 D5=-0.1156392 D6=-179.90965844 D7=179.98302344 D8=179.9460354 D9=-179.94996836 D10=-179.84089256 D11=-63.27235743 D12=-61.74557294 D13=-178.41873043 D14=-60.29400442 D15=62.52452247 D16=61.2635562 D17=176.26972104 D18=-179.14053903 D19=52.30373981 D20=172.80073179 D21=-67.26150725 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H14N1(1+)\BESSELMAN\30-Sep -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H14N(+1) (R)- protonated ethylmethylphenylamine\\1,1\C,-0.0028380698,0.5379575429,-0 .0939194171\N,-0.012514112,0.0982159848,1.3520187493\C,1.3586496595,0. 0502930611,1.9376668139\C,2.091968438,1.2268794339,2.0796913439\C,3.37 74332706,1.1480745841,2.616349779\C,3.9098666282,-0.0861341503,2.99785 34611\C,3.1587650398,-1.2521533191,2.8456911339\C,1.8703603438,-1.1891 751572,2.3110213377\H,1.2847022995,-2.0984422051,2.1919504639\H,3.5686 477835,-2.212585395,3.1407607323\H,4.9110722105,-0.1375819331,3.413557 8345\H,3.9616030763,2.0550563642,2.7337885025\H,1.6880934616,2.1904302 046,1.783832211\C,-1.0145877952,0.9047106722,2.1829485049\C,-1.2179083 357,0.3149253056,3.568537908\H,-1.9623882639,0.9199677545,4.0946204016 \H,-1.603013938,-0.7101531121,3.5228072014\H,-0.2977179838,0.324301225 ,4.1579937167\H,-0.6265444649,1.9245088462,2.2193474805\H,-1.942081878 9,0.9079806361,1.6039962154\H,-0.3550591653,-0.8689033744,1.3613373298 \H,0.7030464156,-0.088285377,-0.6398088068\H,-1.0100690046,0.429880697 2,-0.4998339516\H,0.3108933212,1.580434503,-0.1389563099\\Version=ES64 L-G16RevC.01\State=1-A\HF=-405.9091436\RMSD=4.263e-09\RMSF=2.286e-05\D ipole=-1.3557353,-0.0088777,-0.8282642\Quadrupole=6.8662877,-2.7001134 ,-4.1661743,-0.7902477,5.3359915,-0.821188\PG=C01 [X(C9H14N1)]\\@ The archive entry for this job was punched. KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 40 minutes 7.3 seconds. Elapsed time: 0 days 0 hours 40 minutes 8.4 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:48:28 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.chk" ------------------------------------------------ C9H14N(+1) (R)-protonated ethylmethylphenylamine ------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0028380698,0.5379575429,-0.0939194171 N,0,-0.012514112,0.0982159848,1.3520187493 C,0,1.3586496595,0.0502930611,1.9376668139 C,0,2.091968438,1.2268794339,2.0796913439 C,0,3.3774332706,1.1480745841,2.616349779 C,0,3.9098666282,-0.0861341503,2.9978534611 C,0,3.1587650398,-1.2521533191,2.8456911339 C,0,1.8703603438,-1.1891751572,2.3110213377 H,0,1.2847022995,-2.0984422051,2.1919504639 H,0,3.5686477835,-2.212585395,3.1407607323 H,0,4.9110722105,-0.1375819331,3.4135578345 H,0,3.9616030763,2.0550563642,2.7337885025 H,0,1.6880934616,2.1904302046,1.783832211 C,0,-1.0145877952,0.9047106722,2.1829485049 C,0,-1.2179083357,0.3149253056,3.568537908 H,0,-1.9623882639,0.9199677545,4.0946204016 H,0,-1.603013938,-0.7101531121,3.5228072014 H,0,-0.2977179838,0.324301225,4.1579937167 H,0,-0.6265444649,1.9245088462,2.2193474805 H,0,-1.9420818789,0.9079806361,1.6039962154 H,0,-0.3550591653,-0.8689033744,1.3613373298 H,0,0.7030464156,-0.088285377,-0.6398088068 H,0,-1.0100690046,0.4298806972,-0.4998339516 H,0,0.3108933212,1.580434503,-0.1389563099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,23) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(1,24) 1.0896 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4918 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5313 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.026 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3937 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3919 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3952 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0859 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3972 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.0852 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3953 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0853 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3964 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0881 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.5196 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0917 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.0934 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0941 calculate D2E/DX2 analytically ! ! R23 R(15,17) 1.096 calculate D2E/DX2 analytically ! ! R24 R(15,18) 1.0928 calculate D2E/DX2 analytically ! ! A1 A(2,1,22) 108.4256 calculate D2E/DX2 analytically ! ! A2 A(2,1,23) 108.7311 calculate D2E/DX2 analytically ! ! A3 A(2,1,24) 108.6487 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 110.7613 calculate D2E/DX2 analytically ! ! A5 A(22,1,24) 110.0276 calculate D2E/DX2 analytically ! ! A6 A(23,1,24) 110.1896 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.2752 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.7206 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 106.5635 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 113.9141 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 105.8439 calculate D2E/DX2 analytically ! ! A12 A(14,2,21) 105.8442 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.7706 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 118.1517 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 122.0724 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.4443 calculate D2E/DX2 analytically ! ! A17 A(3,4,13) 121.7139 calculate D2E/DX2 analytically ! ! A18 A(5,4,13) 119.8418 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.3976 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 119.3655 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 120.2369 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 120.2156 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.8671 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 119.9173 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.0497 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 120.4411 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 119.5092 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 118.8203 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 121.1239 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 120.0558 calculate D2E/DX2 analytically ! ! A31 A(2,14,15) 112.205 calculate D2E/DX2 analytically ! ! A32 A(2,14,19) 106.1084 calculate D2E/DX2 analytically ! ! A33 A(2,14,20) 105.6259 calculate D2E/DX2 analytically ! ! A34 A(15,14,19) 112.3159 calculate D2E/DX2 analytically ! ! A35 A(15,14,20) 111.7458 calculate D2E/DX2 analytically ! ! A36 A(19,14,20) 108.4439 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 108.3517 calculate D2E/DX2 analytically ! ! A38 A(14,15,17) 111.8383 calculate D2E/DX2 analytically ! ! A39 A(14,15,18) 112.0759 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 107.349 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 107.9899 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 109.0503 calculate D2E/DX2 analytically ! ! D1 D(22,1,2,3) 52.3037 calculate D2E/DX2 analytically ! ! D2 D(22,1,2,14) -178.2974 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,21) -63.1408 calculate D2E/DX2 analytically ! ! D4 D(23,1,2,3) 172.8007 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,14) -57.8004 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,21) 57.3562 calculate D2E/DX2 analytically ! ! D7 D(24,1,2,3) -67.2615 calculate D2E/DX2 analytically ! ! D8 D(24,1,2,14) 62.1373 calculate D2E/DX2 analytically ! ! D9 D(24,1,2,21) 177.2939 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 64.9797 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -114.2036 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,4) -63.2724 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,8) 117.5444 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,4) -179.1405 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,8) 1.6762 calculate D2E/DX2 analytically ! ! D16 D(1,2,14,15) 169.7196 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,19) -67.2712 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,20) 47.7349 calculate D2E/DX2 analytically ! ! D19 D(3,2,14,15) -61.7456 calculate D2E/DX2 analytically ! ! D20 D(3,2,14,19) 61.2636 calculate D2E/DX2 analytically ! ! D21 D(3,2,14,20) 176.2697 calculate D2E/DX2 analytically ! ! D22 D(21,2,14,15) 54.1224 calculate D2E/DX2 analytically ! ! D23 D(21,2,14,19) 177.1315 calculate D2E/DX2 analytically ! ! D24 D(21,2,14,20) -67.8623 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -179.2658 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) 0.6707 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,5) -0.1156 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,13) 179.8208 calculate D2E/DX2 analytically ! ! D29 D(2,3,8,7) 179.2328 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,9) -0.7463 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,7) 0.0695 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,9) -179.9097 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 0.0968 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,12) -179.9872 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) -179.8409 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,12) 0.0751 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) -0.0347 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,11) 179.946 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,7) -179.95 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,11) 0.0308 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) -0.0128 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,10) -179.9995 calculate D2E/DX2 analytically ! ! D43 D(11,6,7,8) -179.9936 calculate D2E/DX2 analytically ! ! D44 D(11,6,7,10) 0.0197 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,3) -0.0038 calculate D2E/DX2 analytically ! ! D46 D(6,7,8,9) 179.9756 calculate D2E/DX2 analytically ! ! D47 D(10,7,8,3) 179.983 calculate D2E/DX2 analytically ! ! D48 D(10,7,8,9) -0.0376 calculate D2E/DX2 analytically ! ! D49 D(2,14,15,16) -178.4187 calculate D2E/DX2 analytically ! ! D50 D(2,14,15,17) -60.294 calculate D2E/DX2 analytically ! ! D51 D(2,14,15,18) 62.5245 calculate D2E/DX2 analytically ! ! D52 D(19,14,15,16) 62.1429 calculate D2E/DX2 analytically ! ! D53 D(19,14,15,17) -179.7324 calculate D2E/DX2 analytically ! ! D54 D(19,14,15,18) -56.9138 calculate D2E/DX2 analytically ! ! D55 D(20,14,15,16) -59.9917 calculate D2E/DX2 analytically ! ! D56 D(20,14,15,17) 58.133 calculate D2E/DX2 analytically ! ! D57 D(20,14,15,18) -179.0485 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 -0.002838 0.537958 -0.093919 2 7 0 -0.012514 0.098216 1.352019 3 6 0 1.358650 0.050293 1.937667 4 6 0 2.091968 1.226879 2.079691 5 6 0 3.377433 1.148075 2.616350 6 6 0 3.909867 -0.086134 2.997853 7 6 0 3.158765 -1.252153 2.845691 8 6 0 1.870360 -1.189175 2.311021 9 1 0 1.284702 -2.098442 2.191950 10 1 0 3.568648 -2.212585 3.140761 11 1 0 4.911072 -0.137582 3.413558 12 1 0 3.961603 2.055056 2.733789 13 1 0 1.688093 2.190430 1.783832 14 6 0 -1.014588 0.904711 2.182949 15 6 0 -1.217908 0.314925 3.568538 16 1 0 -1.962388 0.919968 4.094620 17 1 0 -1.603014 -0.710153 3.522807 18 1 0 -0.297718 0.324301 4.157994 19 1 0 -0.626544 1.924509 2.219347 20 1 0 -1.942082 0.907981 1.603996 21 1 0 -0.355059 -0.868903 1.361337 22 1 0 0.703046 -0.088285 -0.639809 23 1 0 -1.010069 0.429881 -0.499834 24 1 0 0.310893 1.580435 -0.138956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.511358 0.000000 3 C 2.493754 1.491768 0.000000 4 C 3.096355 2.496445 1.393658 0.000000 5 C 4.375390 3.767291 2.396085 1.395218 0.000000 6 C 5.025715 4.257679 2.766101 2.423176 1.397248 7 C 4.673493 3.756536 2.400269 2.805426 2.421055 8 C 3.503655 2.474324 1.391949 2.437200 2.797719 9 H 3.719350 2.685808 2.164992 3.423747 3.885809 10 H 5.548347 4.622134 3.384102 3.890549 3.406700 11 H 6.074970 5.342962 3.851397 3.404159 2.154182 12 H 5.100423 4.640271 3.380570 2.146917 1.085201 13 H 3.019249 2.730547 2.170803 1.085853 2.152547 14 C 2.518387 1.531349 2.534255 3.124923 4.420058 15 C 3.865195 2.532370 3.060788 3.742140 4.766337 16 H 4.640004 3.463979 4.054390 4.537835 5.545359 17 H 4.147174 2.809888 3.444183 4.414473 5.392544 18 H 4.267478 2.829479 2.783610 3.293112 4.069644 19 H 2.768165 2.112969 2.744636 2.810072 4.097841 20 H 2.603940 2.107710 3.426630 4.074499 5.420309 21 H 2.054529 1.026033 2.028269 3.300952 4.424337 22 H 1.090160 2.124662 2.663156 3.324822 4.391298 23 H 1.091312 2.129431 3.419989 4.112395 5.429234 24 H 1.089593 2.127104 2.784150 2.866989 4.145155 6 7 8 9 10 6 C 0.000000 7 C 1.395316 0.000000 8 C 2.418269 1.396361 0.000000 9 H 3.404460 2.157705 1.088090 0.000000 10 H 2.158390 1.085127 2.149422 2.475818 0.000000 11 H 1.085297 2.152980 3.401083 4.299751 2.486395 12 H 2.158032 3.405100 3.882920 4.971010 4.304975 13 H 3.404830 3.891247 3.425329 4.327090 4.976373 14 C 5.088821 4.744277 3.567028 3.782293 5.625032 15 C 5.174998 4.704627 3.658014 3.739304 5.429772 16 H 6.057930 5.701241 4.724370 4.824370 6.427682 17 H 5.572865 4.840123 3.709746 3.469500 5.399014 18 H 4.383851 4.019281 3.225288 3.498438 4.734907 19 H 5.022727 4.981170 3.992238 4.453959 5.963572 20 H 6.097246 5.676850 4.408249 4.449315 6.516726 21 H 4.634707 3.833686 2.440690 2.211448 4.513015 22 H 4.849359 4.419712 3.358866 3.521067 5.197791 23 H 6.058536 5.603655 4.338101 4.347884 6.418816 24 H 5.056643 5.004203 4.013112 4.462686 5.979675 11 12 13 14 15 11 H 0.000000 12 H 2.484198 0.000000 13 H 4.296887 2.467709 0.000000 14 C 6.141190 5.137042 3.019413 0.000000 15 C 6.147616 5.527405 3.891984 1.519554 0.000000 16 H 6.987612 6.183362 4.503314 2.133787 1.094116 17 H 6.540114 6.263697 4.718984 2.179278 1.095985 18 H 5.281952 4.813075 3.614212 2.179812 1.092839 19 H 6.028562 4.618743 2.370219 1.091738 2.181922 20 H 7.164736 6.119290 3.854243 1.093363 2.176136 21 H 5.698998 5.391357 3.703039 2.062942 2.649093 22 H 5.842918 5.156866 3.469423 3.450256 4.643579 23 H 7.120152 6.149393 3.949018 2.724483 4.075299 24 H 6.060824 4.669648 2.442517 2.757670 4.205266 16 17 18 19 20 16 H 0.000000 17 H 1.764487 0.000000 18 H 1.769170 1.782514 0.000000 19 H 2.512017 3.097409 2.535181 0.000000 20 H 2.490736 2.532817 3.093140 1.772745 0.000000 21 H 3.640660 2.500909 3.041104 2.934798 2.394753 22 H 5.525933 4.799167 4.918401 3.740846 3.608866 23 H 4.717638 4.222902 4.713168 3.126492 2.350176 24 H 4.850484 4.724230 4.517971 2.561010 2.926769 21 22 23 24 21 H 0.000000 22 H 2.394481 0.000000 23 H 2.362168 1.795231 0.000000 24 H 2.948496 1.785851 1.788560 0.000000 Stoichiometry C9H14N(1+) Framework group C1[X(C9H14N)] Deg. of freedom 66 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 1.689884 1.850366 0.547454 2 7 0 1.322328 0.387361 0.454066 3 6 0 -0.133699 0.185223 0.200107 4 6 0 -0.693911 0.620669 -0.999407 5 6 0 -2.061397 0.431545 -1.201509 6 6 0 -2.843630 -0.179218 -0.217953 7 6 0 -2.262485 -0.606518 0.976448 8 6 0 -0.894982 -0.425053 1.192848 9 1 0 -0.441766 -0.757873 2.124388 10 1 0 -2.866524 -1.081277 1.742765 11 1 0 -3.906728 -0.321239 -0.383847 12 1 0 -2.513172 0.764740 -2.130241 13 1 0 -0.095028 1.098675 -1.768775 14 6 0 2.232778 -0.364588 -0.520964 15 6 0 2.042345 -1.869973 -0.439753 16 1 0 2.739230 -2.343508 -1.137755 17 1 0 2.268793 -2.256183 0.560620 18 1 0 1.029313 -2.171405 -0.717604 19 1 0 2.004701 0.029176 -1.513346 20 1 0 3.252514 -0.070513 -0.258097 21 1 0 1.504652 -0.019597 1.378126 22 1 0 1.031288 2.325354 1.274836 23 1 0 2.732579 1.930525 0.859420 24 1 0 1.554423 2.306884 -0.432575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1967405 0.9013578 0.8424207 Standard basis: 6-31G(d) (6D, 7F) There are 178 symmetry adapted cartesian basis functions of A symmetry. There are 178 symmetry adapted basis functions of A symmetry. 178 basis functions, 336 primitive gaussians, 178 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 529.3149927058 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 178 RedAO= T EigKep= 4.68D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Initial guess from the checkpoint file: "/scratch/webmo-13362/417779/Gau-29368.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(RB3LYP) = -405.909143589 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 178 NOA= 37 NOB= 37 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.96D-15 1.33D-09 XBig12= 1.12D+02 6.13D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.96D-15 1.33D-09 XBig12= 1.49D+01 7.40D-01. 72 vectors produced by pass 2 Test12= 6.96D-15 1.33D-09 XBig12= 9.81D-02 4.58D-02. 72 vectors produced by pass 3 Test12= 6.96D-15 1.33D-09 XBig12= 1.74D-04 2.09D-03. 72 vectors produced by pass 4 Test12= 6.96D-15 1.33D-09 XBig12= 1.11D-07 3.57D-05. 35 vectors produced by pass 5 Test12= 6.96D-15 1.33D-09 XBig12= 6.13D-11 8.56D-07. 3 vectors produced by pass 6 Test12= 6.96D-15 1.33D-09 XBig12= 4.12D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 398 with 75 vectors. Isotropic polarizability for W= 0.000000 92.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.63039 -10.40773 -10.40356 -10.39895 -10.35438 Alpha occ. eigenvalues -- -10.35315 -10.34018 -10.33989 -10.33777 -10.33546 Alpha occ. eigenvalues -- -1.17984 -1.00893 -0.94033 -0.91257 -0.90411 Alpha occ. eigenvalues -- -0.86524 -0.81179 -0.78276 -0.75201 -0.71004 Alpha occ. eigenvalues -- -0.67757 -0.66792 -0.64212 -0.61603 -0.60314 Alpha occ. eigenvalues -- -0.59943 -0.58072 -0.57667 -0.57187 -0.54484 Alpha occ. eigenvalues -- -0.53696 -0.52192 -0.51710 -0.50544 -0.49886 Alpha occ. eigenvalues -- -0.40606 -0.40412 Alpha virt. eigenvalues -- -0.16197 -0.15512 -0.11608 -0.07101 -0.06614 Alpha virt. eigenvalues -- -0.03961 -0.03835 -0.03007 -0.02333 -0.00511 Alpha virt. eigenvalues -- 0.00878 0.01530 0.02037 0.02491 0.02695 Alpha virt. eigenvalues -- 0.03927 0.04353 0.06024 0.06495 0.08059 Alpha virt. eigenvalues -- 0.08234 0.15462 0.15899 0.18157 0.19156 Alpha virt. eigenvalues -- 0.29334 0.29965 0.32705 0.34317 0.35106 Alpha virt. eigenvalues -- 0.38086 0.39033 0.40098 0.40755 0.42086 Alpha virt. eigenvalues -- 0.43282 0.44640 0.45049 0.45375 0.47053 Alpha virt. eigenvalues -- 0.47461 0.48683 0.49173 0.51441 0.55843 Alpha virt. eigenvalues -- 0.57444 0.61313 0.61545 0.63465 0.64910 Alpha virt. eigenvalues -- 0.66090 0.67274 0.69525 0.70775 0.71325 Alpha virt. eigenvalues -- 0.73093 0.73274 0.74095 0.75332 0.77507 Alpha virt. eigenvalues -- 0.78355 0.78513 0.79428 0.80824 0.81171 Alpha virt. eigenvalues -- 0.82252 0.84858 0.86229 0.86935 0.93587 Alpha virt. eigenvalues -- 0.97426 0.99566 1.03102 1.03311 1.07848 Alpha virt. eigenvalues -- 1.14119 1.16203 1.22754 1.27329 1.28227 Alpha virt. eigenvalues -- 1.29164 1.32083 1.34295 1.35456 1.37474 Alpha virt. eigenvalues -- 1.41716 1.50381 1.52401 1.58109 1.62231 Alpha virt. eigenvalues -- 1.66977 1.68306 1.69550 1.72362 1.73417 Alpha virt. eigenvalues -- 1.76033 1.79435 1.81629 1.82385 1.83707 Alpha virt. eigenvalues -- 1.84989 1.91202 1.93383 1.94779 1.98504 Alpha virt. eigenvalues -- 1.99889 2.00750 2.03592 2.05145 2.08351 Alpha virt. eigenvalues -- 2.11668 2.12849 2.15043 2.15332 2.19526 Alpha virt. eigenvalues -- 2.20222 2.27480 2.32448 2.35759 2.41660 Alpha virt. eigenvalues -- 2.45095 2.48180 2.49501 2.55378 2.56972 Alpha virt. eigenvalues -- 2.57798 2.59807 2.65203 2.74692 2.90865 Alpha virt. eigenvalues -- 3.25478 3.85116 3.94669 3.96288 4.00940 Alpha virt. eigenvalues -- 4.03430 4.10809 4.17584 4.23557 4.28068 Alpha virt. eigenvalues -- 4.53969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086767 0.233818 -0.038139 -0.001568 0.000145 0.000016 2 N 0.233818 6.975703 0.165844 -0.058874 0.003411 0.000374 3 C -0.038139 0.165844 4.774238 0.538917 -0.017444 -0.035149 4 C -0.001568 -0.058874 0.538917 4.920420 0.541599 -0.042355 5 C 0.000145 0.003411 -0.017444 0.541599 4.820370 0.546488 6 C 0.000016 0.000374 -0.035149 -0.042355 0.546488 4.821781 7 C -0.000140 0.004495 -0.020775 -0.041961 -0.021547 0.552073 8 C -0.001288 -0.047186 0.551642 -0.049372 -0.042079 -0.043363 9 H 0.000103 -0.008201 -0.050377 0.004240 0.000283 0.004201 10 H 0.000002 -0.000108 0.003627 0.000824 0.004028 -0.034389 11 H -0.000000 0.000004 0.000694 0.004678 -0.037792 0.365603 12 H -0.000001 -0.000110 0.003569 -0.036436 0.362745 -0.034342 13 H 0.000159 -0.005580 -0.051716 0.357808 -0.025962 0.004212 14 C -0.045619 0.208491 -0.036082 -0.001771 0.000220 0.000010 15 C 0.003744 -0.045082 -0.000636 -0.002093 -0.000111 0.000015 16 H -0.000086 0.003285 0.000121 0.000013 -0.000001 -0.000000 17 H 0.000019 -0.003201 -0.001317 0.000062 0.000003 -0.000001 18 H 0.000028 -0.004763 0.007643 0.001096 -0.000087 -0.000001 19 H -0.001200 -0.034372 -0.008517 0.005343 0.000141 -0.000001 20 H -0.000159 -0.034827 0.004754 0.000012 -0.000003 0.000000 21 H -0.025223 0.297459 -0.036127 0.004634 -0.000029 0.000001 22 H 0.375826 -0.028623 0.002688 -0.000293 -0.000086 -0.000005 23 H 0.369963 -0.028512 0.004349 0.000089 -0.000001 -0.000000 24 H 0.382919 -0.029261 -0.006242 0.004189 0.000079 -0.000002 7 8 9 10 11 12 1 C -0.000140 -0.001288 0.000103 0.000002 -0.000000 -0.000001 2 N 0.004495 -0.047186 -0.008201 -0.000108 0.000004 -0.000110 3 C -0.020775 0.551642 -0.050377 0.003627 0.000694 0.003569 4 C -0.041961 -0.049372 0.004240 0.000824 0.004678 -0.036436 5 C -0.021547 -0.042079 0.000283 0.004028 -0.037792 0.362745 6 C 0.552073 -0.043363 0.004201 -0.034389 0.365603 -0.034342 7 C 4.817014 0.538053 -0.025513 0.362417 -0.037881 0.004009 8 C 0.538053 4.936342 0.353989 -0.035581 0.004696 0.000909 9 H -0.025513 0.353989 0.549169 -0.004826 -0.000145 0.000013 10 H 0.362417 -0.035581 -0.004826 0.520275 -0.004576 -0.000149 11 H -0.037881 0.004696 -0.000145 -0.004576 0.521438 -0.004536 12 H 0.004009 0.000909 0.000013 -0.000149 -0.004536 0.521584 13 H 0.000291 0.004017 -0.000132 0.000013 -0.000146 -0.004899 14 C -0.000115 -0.001136 0.000035 0.000002 -0.000000 -0.000001 15 C 0.000007 0.001134 0.000014 -0.000002 0.000000 -0.000001 16 H 0.000001 0.000029 -0.000000 0.000000 -0.000000 0.000000 17 H 0.000002 0.000318 0.000040 -0.000000 -0.000000 0.000000 18 H -0.000077 0.000454 0.000063 -0.000002 0.000000 -0.000001 19 H 0.000006 0.000082 -0.000008 0.000000 -0.000000 0.000003 20 H 0.000001 -0.000121 -0.000003 -0.000000 0.000000 -0.000000 21 H 0.000093 0.001390 0.008880 -0.000017 -0.000001 0.000003 22 H -0.000039 0.001352 0.000085 0.000001 -0.000000 -0.000000 23 H 0.000001 -0.000067 -0.000009 -0.000000 0.000000 -0.000000 24 H 0.000009 0.000025 -0.000008 0.000000 -0.000000 0.000002 13 14 15 16 17 18 1 C 0.000159 -0.045619 0.003744 -0.000086 0.000019 0.000028 2 N -0.005580 0.208491 -0.045082 0.003285 -0.003201 -0.004763 3 C -0.051716 -0.036082 -0.000636 0.000121 -0.001317 0.007643 4 C 0.357808 -0.001771 -0.002093 0.000013 0.000062 0.001096 5 C -0.025962 0.000220 -0.000111 -0.000001 0.000003 -0.000087 6 C 0.004212 0.000010 0.000015 -0.000000 -0.000001 -0.000001 7 C 0.000291 -0.000115 0.000007 0.000001 0.000002 -0.000077 8 C 0.004017 -0.001136 0.001134 0.000029 0.000318 0.000454 9 H -0.000132 0.000035 0.000014 -0.000000 0.000040 0.000063 10 H 0.000013 0.000002 -0.000002 0.000000 -0.000000 -0.000002 11 H -0.000146 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.004899 -0.000001 -0.000001 0.000000 0.000000 -0.000001 13 H 0.548076 -0.000028 0.000062 0.000001 -0.000003 0.000037 14 C -0.000028 5.036658 0.362937 -0.025093 -0.035239 -0.031290 15 C 0.000062 0.362937 5.092475 0.376295 0.378547 0.378299 16 H 0.000001 -0.025093 0.376295 0.475664 -0.022007 -0.020548 17 H -0.000003 -0.035239 0.378547 -0.022007 0.524872 -0.026853 18 H 0.000037 -0.031290 0.378299 -0.020548 -0.026853 0.492879 19 H 0.002549 0.382820 -0.029858 -0.001996 0.003909 -0.003701 20 H -0.000043 0.377765 -0.033697 -0.001796 -0.003673 0.003874 21 H -0.000105 -0.026012 0.000084 -0.000102 0.005112 -0.000437 22 H 0.000069 0.003601 -0.000162 0.000002 0.000000 0.000004 23 H -0.000034 -0.000625 -0.000055 -0.000007 -0.000007 -0.000005 24 H 0.001899 -0.001922 0.000047 0.000002 0.000002 -0.000002 19 20 21 22 23 24 1 C -0.001200 -0.000159 -0.025223 0.375826 0.369963 0.382919 2 N -0.034372 -0.034827 0.297459 -0.028623 -0.028512 -0.029261 3 C -0.008517 0.004754 -0.036127 0.002688 0.004349 -0.006242 4 C 0.005343 0.000012 0.004634 -0.000293 0.000089 0.004189 5 C 0.000141 -0.000003 -0.000029 -0.000086 -0.000001 0.000079 6 C -0.000001 0.000000 0.000001 -0.000005 -0.000000 -0.000002 7 C 0.000006 0.000001 0.000093 -0.000039 0.000001 0.000009 8 C 0.000082 -0.000121 0.001390 0.001352 -0.000067 0.000025 9 H -0.000008 -0.000003 0.008880 0.000085 -0.000009 -0.000008 10 H 0.000000 -0.000000 -0.000017 0.000001 -0.000000 0.000000 11 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 -0.000000 12 H 0.000003 -0.000000 0.000003 -0.000000 -0.000000 0.000002 13 H 0.002549 -0.000043 -0.000105 0.000069 -0.000034 0.001899 14 C 0.382820 0.377765 -0.026012 0.003601 -0.000625 -0.001922 15 C -0.029858 -0.033697 0.000084 -0.000162 -0.000055 0.000047 16 H -0.001996 -0.001796 -0.000102 0.000002 -0.000007 0.000002 17 H 0.003909 -0.003673 0.005112 0.000000 -0.000007 0.000002 18 H -0.003701 0.003874 -0.000437 0.000004 -0.000005 -0.000002 19 H 0.491672 -0.028810 0.004393 -0.000057 -0.000397 0.002900 20 H -0.028810 0.509816 -0.003393 0.000026 0.003261 -0.000680 21 H 0.004393 -0.003393 0.371262 -0.002020 -0.003049 0.003603 22 H -0.000057 0.000026 -0.002020 0.457705 -0.021237 -0.020926 23 H -0.000397 0.003261 -0.003049 -0.021237 0.478240 -0.022115 24 H 0.002900 -0.000680 0.003603 -0.020926 -0.022115 0.458006 Mulliken charges: 1 1 C -0.340086 2 N -0.564185 3 C 0.244436 4 C -0.149200 5 C -0.134370 6 C -0.105167 7 C -0.130427 8 C -0.174241 9 H 0.168106 10 H 0.188460 11 H 0.187963 12 H 0.187637 13 H 0.169453 14 C -0.167609 15 C -0.481963 16 H 0.216225 17 H 0.179413 18 H 0.203387 19 H 0.215097 20 H 0.207696 21 H 0.399598 22 H 0.232087 23 H 0.220215 24 H 0.227475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339692 2 N -0.164588 3 C 0.244436 4 C 0.020252 5 C 0.053267 6 C 0.082796 7 C 0.058033 8 C -0.006135 14 C 0.255184 15 C 0.117062 APT charges: 1 1 C 0.190776 2 N -0.294394 3 C 0.183287 4 C -0.077604 5 C 0.009966 6 C 0.018792 7 C 0.003877 8 C -0.067721 9 H 0.050053 10 H 0.062135 11 H 0.064719 12 H 0.060077 13 H 0.060848 14 C 0.311767 15 C -0.010490 16 H 0.046684 17 H 0.016108 18 H 0.030002 19 H 0.022637 20 H 0.000048 21 H 0.166401 22 H 0.053565 23 H 0.037635 24 H 0.060831 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.342808 2 N -0.127993 3 C 0.183287 4 C -0.016756 5 C 0.070042 6 C 0.083512 7 C 0.066012 8 C -0.017667 14 C 0.334452 15 C 0.082304 Electronic spatial extent (au): = 1571.6462 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7736 Y= 1.0397 Z= 0.9931 Tot= 4.0382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3679 YY= -52.2687 ZZ= -49.3051 XY= 2.9121 XZ= 2.1190 YZ= -1.5795 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6127 YY= -7.2881 ZZ= -4.3246 XY= 2.9121 XZ= 2.1190 YZ= -1.5795 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0214 YYY= 7.4629 ZZZ= 3.6651 XYY= 19.3526 XXY= -4.4971 XXZ= -1.1391 XZZ= 2.0616 YZZ= 1.4973 YYZ= 1.5833 XYZ= 10.2606 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1071.3665 YYYY= -413.4469 ZZZZ= -296.8224 XXXY= 23.6560 XXXZ= 12.3675 YYYX= 8.1466 YYYZ= 10.9477 ZZZX= 8.3921 ZZZY= -14.1959 XXYY= -263.5302 XXZZ= -234.2775 YYZZ= -115.3142 XXYZ= -3.0389 YYXZ= -2.4809 ZZXY= 0.6314 N-N= 5.293149927058D+02 E-N=-1.984505394963D+03 KE= 4.018391482111D+02 Exact polarizability: 118.341 7.086 70.484 2.929 -12.462 88.903 Approx polarizability: 170.279 14.233 99.399 6.049 -29.557 150.549 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4857 -0.0010 -0.0002 0.0006 4.4483 5.8397 Low frequencies --- 50.7469 82.8047 141.9023 Diagonal vibrational polarizability: 3.8838684 7.5353739 4.1976582 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 -- 50.7423 82.8036 141.9019 Red. masses -- 3.2225 2.7844 2.0594 Frc consts -- 0.0049 0.0112 0.0244 IR Inten -- 0.1664 0.0870 1.1515 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.13 -0.07 -0.06 0.04 -0.11 0.03 -0.10 2 7 -0.00 0.04 -0.03 -0.02 -0.07 -0.04 -0.00 -0.01 0.00 3 6 -0.01 0.04 -0.01 -0.02 -0.07 -0.04 0.01 -0.08 -0.04 4 6 -0.05 0.18 0.06 -0.03 -0.04 -0.03 0.00 -0.04 -0.01 5 6 -0.05 0.15 0.06 -0.05 0.06 0.01 -0.02 0.06 0.04 6 6 0.00 -0.02 -0.01 -0.06 0.13 0.04 -0.02 0.10 0.06 7 6 0.05 -0.16 -0.08 -0.05 0.08 0.02 -0.00 0.00 0.01 8 6 0.04 -0.13 -0.08 -0.03 -0.02 -0.02 0.02 -0.09 -0.03 9 1 0.07 -0.24 -0.14 -0.03 -0.05 -0.03 0.03 -0.13 -0.06 10 1 0.08 -0.30 -0.13 -0.06 0.12 0.04 -0.00 0.02 0.02 11 1 0.00 -0.04 -0.00 -0.08 0.22 0.08 -0.04 0.20 0.11 12 1 -0.08 0.27 0.12 -0.05 0.10 0.03 -0.03 0.11 0.06 13 1 -0.08 0.30 0.11 -0.02 -0.07 -0.04 0.01 -0.06 -0.02 14 6 -0.03 -0.06 0.01 0.02 0.02 -0.07 0.12 -0.01 0.13 15 6 0.00 -0.05 0.20 0.28 -0.01 0.08 0.01 -0.00 -0.05 16 1 -0.03 -0.12 0.22 0.25 0.05 0.00 0.21 0.02 0.14 17 1 0.08 0.07 0.23 0.51 0.11 0.07 -0.35 -0.10 -0.00 18 1 -0.01 -0.11 0.30 0.29 -0.20 0.27 0.08 0.08 -0.40 19 1 -0.10 -0.18 -0.02 -0.15 -0.10 -0.08 0.35 0.09 0.11 20 1 -0.03 -0.01 -0.08 -0.01 0.21 -0.20 0.09 -0.09 0.35 21 1 -0.00 0.10 -0.00 -0.01 -0.11 -0.06 -0.03 0.08 0.05 22 1 0.03 0.11 -0.19 -0.12 -0.12 0.04 -0.18 0.05 -0.18 23 1 0.03 0.02 -0.10 -0.09 -0.04 0.09 -0.13 0.13 -0.06 24 1 0.09 -0.04 -0.17 -0.05 -0.02 0.06 -0.09 -0.07 -0.15 4 5 6 A A A Frequencies -- 213.3553 221.7219 241.0006 Red. masses -- 1.7208 1.3945 1.7926 Frc consts -- 0.0462 0.0404 0.0613 IR Inten -- 0.3215 0.1849 1.2487 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 0.08 -0.03 0.00 0.09 -0.07 0.03 0.08 2 7 -0.01 0.00 -0.04 0.01 0.01 -0.05 0.01 0.02 -0.02 3 6 -0.02 0.05 -0.07 0.02 0.00 -0.06 0.04 -0.04 -0.07 4 6 -0.08 0.04 -0.06 -0.01 -0.01 -0.05 0.03 -0.06 -0.07 5 6 -0.09 -0.03 0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 6 6 -0.04 -0.05 0.03 0.00 0.01 0.03 0.02 0.06 0.05 7 6 0.02 -0.00 0.02 0.04 0.00 0.00 0.06 -0.00 0.01 8 6 0.02 0.06 -0.04 0.05 -0.01 -0.04 0.07 -0.05 -0.05 9 1 0.06 0.09 -0.05 0.08 -0.01 -0.06 0.11 -0.07 -0.08 10 1 0.07 -0.01 0.06 0.06 0.00 0.02 0.07 0.01 0.03 11 1 -0.03 -0.11 0.06 -0.00 0.03 0.07 0.00 0.14 0.11 12 1 -0.14 -0.05 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.01 13 1 -0.13 0.05 -0.08 -0.03 -0.02 -0.08 0.02 -0.09 -0.09 14 6 0.04 -0.00 0.02 0.01 -0.00 -0.03 -0.01 0.02 -0.02 15 6 0.03 -0.00 0.01 -0.05 0.01 0.08 -0.12 0.04 0.06 16 1 0.25 -0.02 0.24 0.08 -0.10 0.28 -0.40 -0.06 -0.15 17 1 -0.26 0.03 0.10 -0.27 0.11 0.17 0.14 0.04 -0.00 18 1 0.12 -0.03 -0.27 -0.00 0.01 -0.09 -0.24 0.14 0.38 19 1 0.11 -0.00 -0.00 0.03 -0.04 -0.05 -0.02 0.00 -0.02 20 1 0.02 -0.01 0.09 0.01 -0.02 -0.03 0.01 -0.02 -0.05 21 1 -0.10 -0.05 -0.05 0.00 -0.05 -0.07 -0.01 -0.01 -0.03 22 1 -0.09 0.04 -0.14 0.23 -0.19 0.46 -0.33 0.01 -0.15 23 1 0.01 -0.16 0.45 0.09 0.00 -0.30 -0.17 0.06 0.43 24 1 0.51 -0.02 0.03 -0.46 0.20 0.24 0.25 0.01 0.03 7 8 9 A A A Frequencies -- 269.2314 320.4374 409.5391 Red. masses -- 1.5404 3.1325 2.9416 Frc consts -- 0.0658 0.1895 0.2907 IR Inten -- 0.2045 1.4833 0.6635 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.25 0.02 -0.03 0.02 -0.07 -0.02 2 7 -0.01 0.01 0.01 0.00 0.06 0.04 0.09 -0.06 -0.10 3 6 -0.01 0.04 -0.06 -0.02 -0.04 0.03 0.02 -0.11 0.02 4 6 -0.06 0.02 -0.05 -0.00 -0.16 -0.02 -0.03 -0.01 0.09 5 6 -0.07 -0.01 0.00 -0.02 -0.06 -0.02 -0.03 0.06 0.05 6 6 -0.04 -0.02 0.02 -0.09 0.12 0.03 -0.06 -0.09 -0.07 7 6 0.00 -0.00 0.00 -0.07 -0.05 -0.03 -0.09 0.02 -0.01 8 6 0.00 0.03 -0.04 -0.05 -0.16 -0.04 -0.08 0.04 0.07 9 1 0.03 0.04 -0.05 -0.07 -0.25 -0.06 -0.17 0.10 0.13 10 1 0.04 -0.02 0.03 -0.08 -0.06 -0.05 -0.11 0.05 -0.01 11 1 -0.04 -0.05 0.04 -0.13 0.30 0.09 -0.03 -0.18 -0.14 12 1 -0.10 -0.02 0.01 0.02 -0.07 -0.04 0.01 0.17 0.06 13 1 -0.10 0.02 -0.07 0.02 -0.23 -0.05 -0.02 0.03 0.11 14 6 0.09 -0.02 0.11 -0.03 0.10 0.01 0.21 0.06 -0.10 15 6 0.03 -0.02 -0.02 -0.02 0.12 0.03 -0.05 0.13 0.07 16 1 -0.29 0.05 -0.38 0.00 0.10 0.07 -0.24 -0.21 0.12 17 1 0.41 -0.19 -0.17 -0.05 0.16 0.05 -0.11 0.26 0.13 18 1 -0.10 0.08 0.33 -0.01 0.11 0.01 -0.16 0.36 0.21 19 1 0.25 0.04 0.10 -0.08 0.11 0.02 0.33 0.08 -0.12 20 1 0.07 -0.09 0.27 -0.02 0.11 -0.04 0.19 0.01 0.04 21 1 -0.09 0.03 0.04 0.02 0.06 0.04 0.16 -0.11 -0.13 22 1 0.21 -0.02 0.16 0.44 0.19 0.03 -0.03 -0.11 -0.04 23 1 0.11 -0.05 -0.20 0.30 -0.20 -0.16 -0.00 -0.03 0.03 24 1 -0.14 0.04 0.05 0.24 0.01 -0.04 0.05 -0.03 -0.01 10 11 12 A A A Frequencies -- 417.1286 464.9612 550.9581 Red. masses -- 2.9372 3.6211 3.1411 Frc consts -- 0.3011 0.4612 0.5618 IR Inten -- 0.0077 4.8172 21.7369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.01 0.25 0.10 -0.06 -0.13 -0.03 2 7 0.01 -0.01 -0.01 0.12 0.13 -0.07 -0.04 -0.05 -0.07 3 6 0.00 -0.01 0.00 0.02 0.05 0.09 -0.09 0.24 0.12 4 6 -0.04 0.19 0.10 -0.03 -0.06 0.08 -0.00 0.05 0.02 5 6 0.03 -0.18 -0.08 -0.03 -0.05 0.00 0.05 -0.10 -0.07 6 6 -0.01 -0.01 -0.01 -0.12 0.05 -0.02 0.02 0.16 0.07 7 6 -0.05 0.19 0.08 -0.07 -0.03 -0.06 0.03 -0.12 -0.03 8 6 0.03 -0.18 -0.08 -0.05 -0.03 0.01 -0.01 0.03 0.06 9 1 0.07 -0.41 -0.18 -0.14 -0.11 0.03 0.05 -0.18 -0.05 10 1 -0.09 0.40 0.18 -0.06 -0.09 -0.08 0.05 -0.42 -0.19 11 1 -0.01 -0.01 -0.01 -0.13 0.10 -0.01 0.01 0.20 0.08 12 1 0.08 -0.37 -0.17 0.06 -0.08 -0.05 0.09 -0.41 -0.20 13 1 -0.09 0.42 0.20 -0.02 -0.11 0.05 0.09 -0.19 -0.06 14 6 0.03 0.00 -0.01 0.10 -0.13 -0.09 0.09 0.00 -0.05 15 6 -0.01 0.01 0.01 0.03 -0.18 -0.04 0.01 0.04 0.01 16 1 -0.03 -0.03 0.01 0.02 -0.17 -0.05 -0.06 -0.11 0.04 17 1 -0.01 0.02 0.02 0.03 -0.20 -0.05 -0.00 0.11 0.05 18 1 -0.02 0.05 0.02 0.02 -0.16 -0.05 -0.03 0.12 0.08 19 1 0.04 0.01 -0.01 0.14 -0.19 -0.12 0.27 0.04 -0.08 20 1 0.03 -0.01 0.01 0.12 -0.19 -0.09 0.03 -0.00 0.17 21 1 0.02 -0.01 -0.01 0.19 0.17 -0.08 -0.02 -0.12 -0.11 22 1 -0.01 -0.02 -0.00 -0.14 0.03 0.10 -0.10 -0.14 -0.05 23 1 -0.00 0.00 -0.01 -0.03 0.31 0.25 -0.08 -0.08 0.01 24 1 -0.00 -0.00 -0.00 0.06 0.39 0.16 -0.05 -0.10 -0.02 13 14 15 A A A Frequencies -- 574.9417 627.1550 704.6009 Red. masses -- 3.2455 6.3694 2.1715 Frc consts -- 0.6321 1.4760 0.6352 IR Inten -- 1.4145 0.0331 25.5341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.02 -0.01 -0.04 0.00 -0.01 -0.01 -0.00 2 7 0.19 -0.08 0.20 0.03 -0.02 0.04 0.00 -0.00 0.00 3 6 0.13 0.10 -0.00 0.01 -0.05 0.12 -0.03 0.15 0.07 4 6 -0.01 0.02 -0.00 -0.25 -0.12 0.15 0.02 -0.09 -0.04 5 6 -0.05 -0.07 0.06 -0.24 0.06 -0.24 -0.03 0.13 0.06 6 6 -0.17 0.00 0.02 -0.01 0.06 -0.13 0.02 -0.09 -0.04 7 6 -0.01 -0.00 -0.08 0.28 0.14 -0.19 -0.03 0.14 0.06 8 6 0.00 0.09 -0.14 0.22 -0.04 0.19 0.02 -0.09 -0.04 9 1 -0.05 0.01 -0.15 0.06 -0.10 0.25 0.10 -0.50 -0.23 10 1 0.15 -0.10 -0.02 0.19 0.15 -0.27 0.02 -0.06 -0.03 11 1 -0.17 0.00 0.03 -0.05 -0.13 0.25 0.10 -0.48 -0.22 12 1 0.01 -0.13 0.00 -0.10 0.11 -0.30 0.01 -0.05 -0.02 13 1 -0.17 -0.02 -0.15 -0.13 -0.14 0.23 0.10 -0.47 -0.22 14 6 0.01 0.01 -0.01 -0.02 0.01 0.04 0.00 -0.00 -0.01 15 6 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 16 1 -0.00 -0.04 0.05 0.01 0.06 -0.01 0.00 -0.02 0.01 17 1 -0.10 0.03 0.02 -0.00 -0.03 -0.01 0.00 0.02 0.01 18 1 -0.02 0.08 -0.05 0.01 0.00 -0.02 0.00 -0.00 0.01 19 1 -0.35 0.02 0.08 -0.08 0.01 0.05 0.04 0.01 -0.01 20 1 0.09 0.06 -0.34 -0.01 0.01 -0.02 -0.00 -0.01 0.02 21 1 0.15 -0.11 0.20 0.05 -0.01 0.04 0.00 -0.01 -0.00 22 1 -0.15 -0.02 -0.14 -0.02 -0.03 -0.02 -0.03 -0.02 -0.02 23 1 -0.05 0.29 -0.08 -0.01 0.01 -0.00 -0.01 0.02 0.01 24 1 -0.20 -0.33 -0.12 -0.03 -0.08 -0.01 -0.03 -0.03 -0.01 16 17 18 A A A Frequencies -- 744.2051 772.8539 828.2618 Red. masses -- 3.2662 1.6047 1.2384 Frc consts -- 1.0658 0.5647 0.5005 IR Inten -- 3.3488 26.9792 2.8912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.02 -0.04 -0.00 -0.02 -0.03 -0.01 2 7 -0.07 0.02 -0.15 -0.02 0.01 0.01 -0.04 0.02 -0.05 3 6 0.13 0.01 0.02 -0.02 0.15 0.07 -0.00 0.02 0.01 4 6 0.05 -0.05 0.16 0.02 -0.07 -0.02 0.02 -0.05 0.01 5 6 0.07 -0.06 0.16 0.01 -0.02 0.00 0.02 -0.02 0.02 6 6 -0.16 -0.01 -0.03 0.01 -0.08 -0.04 -0.02 -0.01 -0.01 7 6 0.05 0.07 -0.12 0.01 -0.01 -0.02 0.01 0.02 -0.01 8 6 0.05 0.06 -0.10 0.02 -0.07 -0.04 0.00 0.03 0.00 9 1 -0.05 0.00 -0.07 -0.05 0.25 0.11 0.04 -0.19 -0.09 10 1 0.22 0.02 -0.03 -0.08 0.49 0.22 0.05 -0.08 -0.04 11 1 -0.15 -0.03 -0.07 -0.10 0.43 0.20 -0.02 0.03 -0.00 12 1 0.28 -0.03 0.08 -0.08 0.46 0.22 0.03 0.14 0.08 13 1 -0.03 -0.08 0.08 -0.04 0.19 0.09 -0.03 0.17 0.11 14 6 -0.13 0.02 0.05 0.02 -0.01 -0.04 0.05 -0.01 0.05 15 6 -0.02 0.03 0.01 0.01 -0.01 -0.01 0.03 0.01 0.03 16 1 0.11 0.26 -0.01 -0.00 -0.07 0.03 -0.12 0.03 -0.13 17 1 0.16 0.06 -0.01 0.01 0.07 0.02 -0.18 -0.38 -0.08 18 1 0.06 -0.27 0.03 -0.00 -0.01 0.03 -0.04 0.39 -0.17 19 1 0.28 0.10 -0.01 0.08 0.04 -0.03 -0.30 -0.35 -0.00 20 1 -0.17 -0.15 0.39 0.00 -0.03 0.06 0.03 0.35 -0.27 21 1 -0.02 0.03 -0.15 -0.01 -0.03 -0.01 -0.07 0.09 -0.02 22 1 -0.01 -0.16 0.05 -0.02 -0.01 -0.02 0.03 -0.06 0.04 23 1 -0.04 -0.22 0.06 -0.02 -0.00 -0.01 -0.02 -0.13 0.02 24 1 0.06 0.14 0.06 -0.02 -0.06 -0.01 0.04 0.08 0.03 19 20 21 A A A Frequencies -- 837.3539 848.6526 928.5286 Red. masses -- 1.2560 2.5244 1.3535 Frc consts -- 0.5189 1.0712 0.6875 IR Inten -- 0.3659 11.8181 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.03 -0.05 -0.03 -0.01 -0.04 -0.00 2 7 -0.03 0.01 -0.01 0.20 -0.03 -0.13 0.02 0.03 -0.00 3 6 0.00 0.00 0.00 -0.01 0.04 0.01 -0.00 0.04 0.02 4 6 -0.01 0.07 0.05 -0.01 0.03 -0.04 0.02 -0.08 -0.04 5 6 -0.00 0.04 0.03 -0.03 0.02 -0.06 -0.01 0.02 0.00 6 6 -0.01 0.00 -0.00 0.03 -0.01 -0.01 -0.02 0.08 0.03 7 6 0.01 -0.03 -0.03 -0.06 -0.05 0.05 -0.01 0.03 0.02 8 6 0.02 -0.08 -0.04 -0.02 -0.04 0.04 0.02 -0.09 -0.03 9 1 -0.10 0.50 0.23 -0.02 0.01 0.06 -0.10 0.50 0.24 10 1 -0.04 0.29 0.13 -0.16 0.10 0.07 0.03 -0.23 -0.10 11 1 -0.00 -0.03 -0.02 0.00 0.14 0.03 0.09 -0.45 -0.21 12 1 0.09 -0.33 -0.14 -0.10 0.04 -0.01 0.01 -0.11 -0.06 13 1 0.10 -0.49 -0.21 0.02 -0.07 -0.08 -0.10 0.50 0.22 14 6 0.02 -0.00 0.01 -0.11 0.01 0.14 0.00 -0.00 -0.00 15 6 0.01 -0.00 0.01 -0.03 0.08 0.05 -0.00 0.00 0.00 16 1 -0.05 -0.01 -0.05 0.11 0.52 -0.11 0.01 0.04 -0.01 17 1 -0.08 -0.14 -0.03 0.08 -0.22 -0.09 0.01 -0.01 -0.01 18 1 -0.02 0.16 -0.06 0.07 -0.09 -0.13 0.01 -0.02 -0.01 19 1 -0.11 -0.13 -0.01 -0.05 -0.16 0.06 0.01 -0.01 -0.01 20 1 0.01 0.15 -0.11 -0.04 -0.09 -0.02 0.01 -0.03 0.00 21 1 -0.04 0.01 -0.01 0.22 0.02 -0.11 0.03 0.02 -0.01 22 1 0.02 0.01 0.01 -0.19 -0.41 0.01 -0.02 -0.05 -0.00 23 1 -0.00 -0.06 0.00 -0.03 0.21 0.11 -0.02 -0.01 0.00 24 1 0.01 0.02 0.01 -0.07 0.12 0.07 -0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 980.4500 988.1795 1012.7287 Red. masses -- 1.4215 3.1451 2.3444 Frc consts -- 0.8051 1.8095 1.4166 IR Inten -- 1.1060 14.1752 29.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.01 -0.09 -0.24 -0.02 0.03 0.00 -0.03 2 7 -0.01 -0.06 -0.01 0.05 0.28 0.05 0.04 -0.03 -0.05 3 6 -0.01 0.00 0.00 0.05 -0.04 -0.02 -0.03 0.01 -0.00 4 6 -0.01 0.06 0.03 -0.00 0.06 -0.00 0.06 0.04 -0.08 5 6 0.02 -0.09 -0.04 -0.01 -0.02 -0.04 0.01 -0.01 0.03 6 6 0.00 -0.01 -0.00 -0.01 -0.03 -0.02 -0.10 -0.00 -0.01 7 6 -0.01 0.10 0.04 -0.05 0.02 0.05 0.01 0.01 -0.02 8 6 0.01 -0.05 -0.03 0.01 -0.01 0.03 0.05 -0.04 0.10 9 1 -0.06 0.30 0.13 0.01 -0.02 0.03 0.02 -0.02 0.12 10 1 0.12 -0.52 -0.24 -0.01 -0.26 -0.09 -0.02 0.04 -0.02 11 1 -0.00 0.04 0.02 -0.05 0.14 0.03 -0.09 -0.06 -0.06 12 1 -0.10 0.53 0.25 -0.07 0.21 0.06 0.00 0.01 0.04 13 1 0.07 -0.32 -0.14 0.05 -0.28 -0.18 0.01 0.07 -0.10 14 6 -0.01 -0.01 0.01 0.06 0.05 -0.03 -0.06 0.18 0.08 15 6 0.01 0.01 0.00 -0.04 -0.08 -0.01 0.05 -0.17 -0.05 16 1 -0.02 -0.00 -0.01 0.07 -0.00 0.03 -0.14 -0.59 0.07 17 1 -0.02 -0.01 0.00 0.08 -0.00 -0.00 -0.18 0.02 0.08 18 1 -0.00 0.06 -0.00 0.02 -0.27 0.01 -0.09 0.07 0.16 19 1 0.01 -0.03 -0.01 -0.03 0.15 0.02 -0.07 0.34 0.14 20 1 -0.03 0.03 0.02 0.13 -0.09 -0.15 -0.12 0.36 0.09 21 1 -0.01 -0.10 -0.03 0.07 0.42 0.11 0.05 0.03 -0.02 22 1 -0.01 0.04 -0.01 0.07 -0.13 0.05 -0.07 -0.21 0.01 23 1 0.02 0.08 -0.01 -0.09 -0.40 0.03 -0.00 0.10 0.06 24 1 -0.02 -0.01 -0.02 0.08 0.00 0.07 -0.02 0.12 0.04 25 26 27 A A A Frequencies -- 1018.8802 1024.9117 1052.6616 Red. masses -- 4.3709 1.3139 2.4399 Frc consts -- 2.6734 0.8131 1.5929 IR Inten -- 3.4454 0.2041 1.4387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.00 0.01 -0.00 0.01 -0.02 -0.00 2 7 -0.04 0.00 0.04 0.00 -0.01 -0.00 0.03 0.02 0.00 3 6 -0.08 -0.02 -0.01 0.00 -0.00 -0.00 -0.05 -0.01 -0.01 4 6 0.15 0.13 -0.22 0.00 -0.02 -0.01 -0.07 0.00 -0.04 5 6 0.03 -0.03 0.08 -0.02 0.08 0.03 0.02 -0.08 0.19 6 6 -0.25 -0.04 -0.04 0.02 -0.10 -0.05 0.17 0.03 0.02 7 6 0.05 0.05 -0.07 -0.01 0.07 0.03 0.05 0.09 -0.17 8 6 0.11 -0.09 0.25 0.00 -0.02 -0.01 -0.07 -0.03 0.03 9 1 0.04 -0.13 0.28 -0.03 0.13 0.06 -0.36 -0.13 0.12 10 1 0.03 0.01 -0.10 0.09 -0.42 -0.19 -0.25 0.13 -0.40 11 1 -0.27 0.01 0.00 -0.12 0.60 0.27 0.19 0.04 0.01 12 1 -0.01 -0.07 0.08 0.09 -0.45 -0.21 -0.29 -0.20 0.31 13 1 0.10 0.14 -0.27 -0.03 0.16 0.08 -0.37 0.03 -0.24 14 6 0.04 -0.13 -0.05 -0.01 0.01 0.00 0.01 0.01 0.01 15 6 -0.02 0.12 0.03 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 16 1 0.09 0.38 -0.04 -0.01 -0.03 0.00 0.02 0.02 0.01 17 1 0.11 0.01 -0.05 -0.01 -0.00 0.00 0.02 0.01 -0.00 18 1 0.06 -0.02 -0.10 -0.00 0.01 0.01 0.00 -0.05 0.00 19 1 0.06 -0.26 -0.10 -0.00 0.01 0.01 -0.03 0.03 0.02 20 1 0.08 -0.26 -0.07 -0.01 0.02 0.01 0.04 -0.04 -0.05 21 1 -0.01 -0.05 0.00 0.00 -0.02 -0.01 -0.01 0.04 0.01 22 1 0.06 0.19 -0.02 -0.01 -0.01 -0.00 -0.02 -0.06 -0.00 23 1 0.01 -0.02 -0.06 0.00 0.02 0.00 -0.00 0.04 0.02 24 1 0.01 -0.09 -0.03 -0.00 0.01 -0.00 -0.02 0.00 0.01 28 29 30 A A A Frequencies -- 1066.6150 1119.0363 1143.3929 Red. masses -- 1.4621 1.5907 2.0631 Frc consts -- 0.9801 1.1736 1.5891 IR Inten -- 7.5407 5.9635 7.1700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.07 -0.02 0.00 -0.02 -0.07 0.03 -0.01 2 7 0.01 0.02 -0.02 0.01 -0.01 0.01 -0.02 -0.03 0.01 3 6 0.00 -0.00 -0.01 -0.01 -0.02 0.05 0.24 0.03 0.06 4 6 -0.01 -0.00 0.00 0.10 0.03 -0.03 -0.00 0.02 -0.05 5 6 0.00 -0.00 0.01 -0.05 0.01 -0.06 -0.05 0.01 -0.04 6 6 0.00 0.00 -0.01 -0.00 -0.04 0.08 0.03 0.00 0.00 7 6 -0.01 -0.00 0.00 0.06 0.04 -0.05 -0.07 -0.03 0.02 8 6 0.00 0.00 0.01 -0.10 0.01 -0.06 0.03 -0.01 0.04 9 1 0.02 -0.02 -0.01 -0.44 -0.11 0.06 -0.12 -0.07 0.10 10 1 -0.03 0.01 -0.01 0.24 0.02 0.07 -0.28 -0.00 -0.12 11 1 0.01 0.01 -0.03 -0.04 -0.23 0.50 0.03 0.02 -0.02 12 1 0.01 -0.00 0.00 -0.28 -0.07 0.02 -0.21 -0.05 0.01 13 1 -0.03 0.01 -0.01 0.40 0.00 0.18 -0.34 0.07 -0.30 14 6 0.01 0.13 -0.05 -0.01 0.03 -0.02 -0.07 -0.03 -0.03 15 6 -0.04 -0.09 0.08 -0.00 -0.02 0.02 0.05 0.01 0.02 16 1 0.00 0.23 -0.10 -0.01 0.04 -0.03 -0.09 -0.07 -0.06 17 1 0.02 -0.43 -0.07 -0.01 -0.10 -0.01 -0.11 -0.09 0.01 18 1 0.03 -0.15 -0.14 0.01 -0.00 -0.04 -0.01 0.25 -0.03 19 1 0.20 -0.04 -0.16 0.08 -0.00 -0.05 0.14 -0.04 -0.08 20 1 -0.02 0.13 0.08 -0.03 0.04 0.05 -0.17 0.05 0.26 21 1 0.09 -0.36 -0.21 0.16 0.02 -0.01 0.22 -0.01 -0.02 22 1 0.04 0.34 -0.12 0.04 -0.01 0.04 0.14 0.17 0.09 23 1 0.06 0.11 -0.18 -0.02 -0.12 0.02 -0.04 -0.40 -0.01 24 1 -0.07 -0.43 -0.12 0.07 0.11 0.02 0.16 0.09 -0.02 31 32 33 A A A Frequencies -- 1151.4613 1199.1362 1205.0444 Red. masses -- 1.7262 1.6571 1.1151 Frc consts -- 1.3484 1.4039 0.9540 IR Inten -- 9.1790 4.8728 0.1962 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.04 -0.00 0.00 -0.06 0.02 -0.00 0.00 2 7 -0.01 0.13 0.01 0.03 -0.02 0.10 -0.02 0.00 -0.01 3 6 0.01 -0.04 -0.02 -0.12 -0.04 0.02 0.02 0.00 -0.00 4 6 0.01 0.01 0.01 -0.04 -0.00 -0.01 -0.00 0.00 -0.00 5 6 -0.01 0.00 -0.00 0.03 -0.01 0.03 0.04 0.02 -0.02 6 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.03 0.06 7 6 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.03 0.00 -0.02 8 6 -0.01 0.00 -0.00 0.03 0.02 -0.04 0.00 0.00 -0.00 9 1 -0.06 -0.06 0.00 0.42 0.17 -0.18 0.09 0.03 -0.03 10 1 0.03 0.00 0.01 -0.05 0.02 -0.07 -0.38 0.05 -0.27 11 1 -0.00 -0.03 0.05 -0.00 -0.00 0.01 -0.06 -0.29 0.61 12 1 -0.03 -0.01 0.00 0.11 0.02 0.00 0.43 0.16 -0.16 13 1 0.07 -0.03 0.03 -0.02 -0.01 0.00 -0.15 0.02 -0.11 14 6 -0.11 -0.08 -0.03 -0.04 0.01 -0.10 0.02 0.00 0.01 15 6 0.10 0.04 -0.01 0.03 -0.01 0.07 -0.01 -0.00 -0.01 16 1 -0.14 -0.23 -0.06 -0.09 0.08 -0.12 0.02 0.01 0.02 17 1 -0.17 0.03 0.04 -0.08 -0.30 -0.02 0.03 0.03 -0.00 18 1 -0.02 0.42 0.02 0.03 0.17 -0.13 -0.00 -0.05 0.01 19 1 0.20 -0.16 -0.13 0.24 0.09 -0.13 -0.04 -0.00 0.02 20 1 -0.21 -0.02 0.28 -0.09 -0.06 0.19 0.02 0.03 -0.03 21 1 -0.01 -0.03 -0.06 0.40 0.10 0.09 -0.08 -0.01 -0.00 22 1 -0.19 -0.14 -0.15 0.03 -0.19 0.10 -0.04 -0.04 -0.02 23 1 0.05 0.46 -0.03 -0.06 -0.10 0.14 0.01 0.08 0.01 24 1 -0.24 -0.30 -0.01 0.09 0.32 0.07 -0.05 -0.03 0.00 34 35 36 A A A Frequencies -- 1213.1547 1219.7732 1303.6971 Red. masses -- 1.4975 1.3385 1.2970 Frc consts -- 1.2985 1.1734 1.2988 IR Inten -- 2.2969 0.6692 5.4613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.05 -0.05 0.01 0.02 -0.02 0.01 0.00 2 7 0.09 0.02 -0.05 0.07 0.01 -0.02 0.03 -0.01 -0.02 3 6 -0.07 0.00 -0.01 -0.07 -0.01 0.00 0.01 0.04 -0.07 4 6 0.02 -0.01 0.02 -0.05 -0.00 -0.02 0.02 -0.01 0.03 5 6 -0.01 -0.01 0.02 0.06 0.01 -0.01 -0.03 -0.01 0.01 6 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 7 6 -0.02 0.01 -0.03 0.05 0.00 0.02 0.02 -0.01 0.03 8 6 0.02 0.01 -0.02 -0.05 -0.01 -0.00 -0.01 -0.01 0.02 9 1 0.33 0.13 -0.13 -0.30 -0.09 0.08 -0.15 -0.06 0.08 10 1 -0.26 0.04 -0.20 0.40 -0.04 0.27 -0.13 0.01 -0.08 11 1 -0.01 -0.04 0.09 0.00 -0.01 0.03 -0.01 -0.01 0.02 12 1 -0.16 -0.07 0.08 0.47 0.17 -0.15 0.09 0.03 -0.03 13 1 0.29 -0.03 0.22 -0.34 0.04 -0.22 0.13 -0.03 0.11 14 6 -0.05 -0.02 0.07 -0.04 -0.01 0.03 -0.04 0.00 -0.05 15 6 0.04 0.01 -0.05 0.03 0.01 -0.01 0.06 -0.01 0.07 16 1 -0.01 -0.17 0.03 -0.03 -0.09 -0.01 -0.11 0.03 -0.12 17 1 -0.07 0.17 0.04 -0.06 0.04 0.02 -0.11 -0.24 0.02 18 1 -0.03 0.11 0.11 -0.01 0.11 0.04 0.04 0.23 -0.12 19 1 -0.02 -0.12 0.03 0.02 -0.03 0.00 -0.06 0.52 0.16 20 1 0.01 -0.12 -0.05 0.00 -0.12 -0.00 0.11 -0.45 -0.13 21 1 0.15 -0.05 -0.09 0.16 -0.01 -0.04 -0.41 0.03 0.08 22 1 0.16 0.40 0.02 0.11 0.21 0.04 0.00 0.05 -0.00 23 1 0.01 -0.27 -0.18 -0.01 -0.20 -0.08 0.00 -0.06 -0.04 24 1 0.16 -0.20 -0.07 0.12 -0.07 -0.04 0.03 0.01 -0.00 37 38 39 A A A Frequencies -- 1358.2096 1368.9757 1395.7785 Red. masses -- 1.4866 3.0066 1.2441 Frc consts -- 1.6158 3.3198 1.4280 IR Inten -- 1.3507 4.4055 3.6871 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 0.00 -0.00 0.01 -0.02 -0.02 0.05 2 7 -0.05 -0.00 -0.07 -0.01 -0.01 -0.01 0.04 -0.03 -0.04 3 6 -0.00 -0.05 0.12 -0.00 -0.04 0.08 -0.01 0.01 -0.02 4 6 0.01 0.01 -0.01 -0.18 0.01 -0.11 -0.00 0.00 -0.00 5 6 0.06 0.03 -0.04 0.13 0.04 -0.04 -0.02 -0.01 0.01 6 6 -0.00 -0.01 0.01 -0.02 -0.09 0.18 0.00 0.00 -0.00 7 6 -0.05 0.01 -0.05 -0.12 0.01 -0.07 0.02 -0.00 0.01 8 6 -0.00 0.01 -0.02 0.20 0.06 -0.05 -0.01 -0.00 0.00 9 1 0.31 0.13 -0.13 -0.50 -0.19 0.20 -0.04 -0.00 0.01 10 1 0.26 -0.02 0.17 -0.09 0.01 -0.05 -0.04 0.01 -0.03 11 1 -0.02 -0.07 0.14 0.03 0.17 -0.35 0.01 0.02 -0.04 12 1 -0.33 -0.11 0.10 0.10 0.03 -0.02 0.09 0.03 -0.03 13 1 -0.26 0.04 -0.21 0.43 -0.06 0.33 0.07 -0.01 0.04 14 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.09 -0.04 15 6 0.02 -0.00 0.03 0.01 -0.00 0.01 -0.03 -0.02 0.02 16 1 -0.02 0.04 -0.03 -0.01 0.01 -0.02 0.04 0.19 -0.04 17 1 -0.02 -0.06 0.01 -0.01 -0.02 0.01 0.10 0.11 0.03 18 1 0.01 0.08 -0.04 0.00 0.02 -0.01 -0.02 0.05 -0.11 19 1 -0.18 0.39 0.21 -0.01 0.08 0.03 -0.03 0.30 0.11 20 1 0.11 -0.21 -0.14 0.03 -0.06 -0.05 -0.26 0.58 0.24 21 1 0.11 0.23 -0.01 -0.07 0.03 0.02 0.02 0.45 0.18 22 1 -0.10 0.06 -0.10 -0.02 0.02 -0.02 0.04 0.20 -0.04 23 1 0.06 0.08 -0.09 0.01 0.03 -0.04 0.03 0.10 -0.12 24 1 -0.09 -0.16 -0.01 0.00 -0.01 0.00 0.07 -0.07 0.01 40 41 42 A A A Frequencies -- 1428.3061 1441.3029 1452.7530 Red. masses -- 1.1882 1.3351 1.2255 Frc consts -- 1.4282 1.6341 1.5239 IR Inten -- 22.5239 16.5387 11.4402 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 0.03 -0.00 0.03 0.01 0.01 -0.01 2 7 -0.01 -0.06 -0.01 -0.09 -0.00 -0.02 -0.01 0.00 0.01 3 6 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 -0.00 5 6 -0.01 -0.00 0.00 -0.08 -0.02 0.02 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 7 6 0.01 -0.00 0.01 0.07 -0.00 0.04 0.00 0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 -0.00 0.00 -0.00 9 1 -0.01 0.02 0.01 -0.10 -0.02 -0.01 0.01 0.00 -0.01 10 1 -0.03 0.00 -0.02 -0.21 0.04 -0.17 -0.01 0.00 -0.01 11 1 0.00 0.01 -0.02 0.03 0.12 -0.25 0.00 0.01 -0.02 12 1 0.02 0.01 -0.01 0.26 0.10 -0.11 0.02 0.01 -0.01 13 1 -0.01 0.01 -0.00 0.11 0.01 0.04 0.01 0.00 0.00 14 6 -0.02 0.09 -0.01 0.02 -0.01 0.03 0.00 0.03 0.00 15 6 0.01 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.13 -0.01 16 1 -0.06 -0.04 -0.05 0.01 -0.04 0.04 0.26 0.53 -0.18 17 1 -0.09 -0.02 0.01 -0.01 -0.07 -0.03 -0.03 0.45 0.22 18 1 0.02 -0.10 0.03 0.00 -0.01 0.04 -0.21 0.50 0.08 19 1 0.22 -0.38 -0.26 -0.15 0.15 0.14 0.04 -0.05 -0.04 20 1 0.07 -0.19 -0.07 0.10 -0.17 -0.11 0.06 -0.09 -0.08 21 1 -0.10 0.66 0.33 0.70 0.11 -0.13 0.04 -0.05 -0.02 22 1 -0.14 -0.06 -0.05 -0.13 -0.01 -0.12 -0.04 -0.09 0.01 23 1 0.07 -0.09 -0.11 0.05 -0.00 -0.05 0.00 -0.07 0.04 24 1 -0.05 -0.21 -0.04 -0.11 -0.06 0.02 -0.05 -0.05 -0.02 43 44 45 A A A Frequencies -- 1475.7568 1510.9300 1517.9492 Red. masses -- 1.1766 1.0579 1.1374 Frc consts -- 1.5098 1.4230 1.5441 IR Inten -- 9.5339 10.5895 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.00 -0.03 0.01 0.02 -0.02 0.01 -0.03 2 7 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.02 3 6 0.01 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.02 0.03 4 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.03 0.00 0.01 5 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.04 7 6 0.00 -0.00 0.01 0.00 0.00 -0.00 0.04 0.00 0.01 8 6 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 9 1 -0.03 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.03 10 1 -0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.10 0.02 -0.10 11 1 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.07 -0.16 12 1 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.04 13 1 -0.04 -0.00 -0.04 0.01 -0.02 -0.01 -0.08 0.02 -0.08 14 6 -0.00 0.04 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 15 6 0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.02 -0.00 0.02 16 1 0.02 0.05 -0.04 0.03 -0.09 0.09 -0.24 0.04 -0.28 17 1 -0.09 0.04 0.03 0.28 0.04 -0.04 -0.19 0.18 0.13 18 1 -0.02 0.02 0.07 -0.00 0.15 -0.20 0.10 -0.19 -0.11 19 1 -0.04 -0.14 -0.05 -0.37 -0.15 0.00 -0.14 -0.02 0.03 20 1 0.06 -0.18 0.01 -0.02 -0.20 0.35 0.01 -0.05 0.09 21 1 0.02 0.08 0.04 -0.01 -0.02 -0.01 -0.04 0.03 -0.01 22 1 0.23 0.48 -0.14 -0.12 -0.26 0.09 0.37 -0.10 0.39 23 1 -0.05 0.54 -0.02 0.10 0.15 -0.41 -0.12 0.25 0.29 24 1 0.12 0.47 0.24 0.47 0.00 -0.06 0.12 -0.31 -0.18 46 47 48 A A A Frequencies -- 1520.8649 1523.6187 1528.1062 Red. masses -- 1.0942 1.0488 1.4936 Frc consts -- 1.4912 1.4345 2.0549 IR Inten -- 6.5426 23.2972 35.1439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 -0.02 0.00 -0.00 -0.01 -0.00 0.01 2 7 0.02 -0.01 -0.02 -0.02 -0.01 -0.00 0.03 0.02 0.01 3 6 -0.01 -0.01 0.03 0.00 0.01 -0.01 -0.04 -0.04 0.08 4 6 0.02 0.00 0.00 -0.00 -0.00 0.01 0.08 0.01 0.02 5 6 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 0.02 -0.06 6 6 -0.01 -0.02 0.03 -0.00 0.01 -0.01 -0.03 -0.05 0.09 7 6 0.02 0.00 0.00 -0.01 -0.00 0.01 0.08 0.01 0.01 8 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.03 0.01 -0.05 9 1 0.01 0.02 -0.02 -0.03 -0.01 0.02 0.03 0.04 -0.08 10 1 -0.06 0.02 -0.06 -0.00 -0.00 0.01 -0.19 0.05 -0.19 11 1 0.00 0.05 -0.11 -0.01 -0.02 0.04 0.00 0.15 -0.33 12 1 0.01 0.01 -0.03 -0.03 -0.01 0.02 -0.01 0.03 -0.08 13 1 -0.05 0.02 -0.05 -0.00 -0.00 0.01 -0.23 0.05 -0.20 14 6 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 -0.03 -0.02 0.02 15 6 -0.04 -0.01 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 16 1 0.17 -0.20 0.32 0.35 0.08 0.29 0.02 0.00 0.02 17 1 0.52 -0.08 -0.15 -0.08 -0.33 -0.13 0.01 -0.01 -0.01 18 1 -0.06 0.33 -0.23 -0.16 0.12 0.44 -0.01 0.01 0.01 19 1 -0.01 -0.06 -0.04 0.16 0.11 -0.01 0.36 0.08 -0.04 20 1 -0.00 -0.10 0.04 0.02 0.03 -0.16 0.01 0.17 -0.31 21 1 -0.11 0.09 0.04 0.06 0.10 0.02 -0.33 -0.16 0.00 22 1 0.19 0.16 0.05 0.19 -0.15 0.28 -0.19 -0.08 -0.11 23 1 -0.10 -0.02 0.36 -0.03 0.26 0.00 0.09 -0.02 -0.32 24 1 -0.28 -0.10 -0.01 0.29 -0.19 -0.13 0.21 0.18 0.06 49 50 51 A A A Frequencies -- 1534.1306 1542.1236 1646.7108 Red. masses -- 1.1599 2.0151 5.3787 Frc consts -- 1.6084 2.8235 8.5933 IR Inten -- 15.0444 17.4867 1.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 2 7 0.04 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.00 3 6 -0.01 -0.02 0.03 0.11 -0.00 0.06 0.16 0.02 0.03 4 6 0.02 0.01 -0.01 -0.04 0.04 -0.10 -0.27 -0.00 -0.12 5 6 -0.02 0.00 -0.01 -0.12 -0.05 0.05 0.29 0.07 -0.02 6 6 -0.00 -0.02 0.05 0.08 -0.01 0.06 -0.15 -0.02 -0.03 7 6 0.02 0.01 -0.01 -0.05 0.04 -0.11 0.27 0.01 0.11 8 6 -0.03 -0.00 -0.01 -0.10 -0.05 0.07 -0.28 -0.07 0.03 9 1 0.08 0.04 -0.05 0.46 0.15 -0.12 0.31 0.14 -0.18 10 1 -0.01 0.02 -0.05 0.34 -0.00 0.16 -0.24 0.07 -0.27 11 1 0.01 0.07 -0.14 0.12 0.08 -0.13 -0.17 -0.02 -0.02 12 1 0.05 0.03 -0.04 0.44 0.16 -0.14 -0.28 -0.15 0.19 13 1 -0.02 0.01 -0.04 0.31 0.01 0.13 0.27 -0.07 0.27 14 6 0.03 0.01 -0.05 -0.01 0.00 0.01 -0.01 0.01 0.01 15 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.19 0.15 0.06 -0.02 -0.03 -0.00 -0.01 -0.02 -0.00 17 1 -0.30 -0.21 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 18 1 -0.09 -0.06 0.43 0.01 0.00 -0.04 0.01 -0.00 -0.01 19 1 -0.41 -0.08 0.02 0.14 0.02 -0.02 0.03 -0.01 -0.01 20 1 -0.08 -0.08 0.46 0.02 0.02 -0.14 0.00 -0.01 -0.02 21 1 -0.21 -0.02 0.03 -0.22 -0.05 0.01 -0.04 -0.01 0.01 22 1 -0.07 0.07 -0.12 0.08 -0.00 0.07 0.03 0.03 0.00 23 1 0.00 -0.19 0.07 -0.02 0.11 0.01 -0.01 0.03 0.01 24 1 -0.21 0.03 0.04 0.09 -0.00 -0.02 0.01 0.02 0.01 52 53 54 A A A Frequencies -- 1668.2470 3068.3846 3102.8008 Red. masses -- 5.5710 1.0394 1.0417 Frc consts -- 9.1349 5.7659 5.9091 IR Inten -- 5.7714 3.3646 0.2876 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 -0.03 -0.01 2 7 0.03 0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.03 -0.16 0.33 0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.06 0.08 -0.19 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.10 -0.09 0.16 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.03 0.14 -0.28 0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.07 -0.07 0.18 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 0.09 0.10 -0.17 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.24 -0.02 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.25 -0.04 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.03 -0.16 0.34 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 0.26 0.03 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.25 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.01 15 6 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.01 0.00 0.00 16 1 0.01 0.00 0.00 0.30 -0.20 -0.31 0.04 -0.02 -0.04 17 1 -0.01 -0.01 -0.00 0.16 -0.25 0.68 0.00 -0.00 0.01 18 1 -0.00 -0.01 0.02 -0.43 -0.12 -0.12 0.02 0.01 0.01 19 1 -0.01 0.01 0.00 -0.01 0.02 -0.04 0.08 -0.11 0.29 20 1 0.00 -0.00 0.00 0.01 0.01 0.00 -0.46 -0.13 -0.13 21 1 -0.42 -0.10 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 22 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.27 0.18 0.29 23 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.51 0.03 0.15 24 1 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.06 0.17 -0.38 55 56 57 A A A Frequencies -- 3107.8149 3137.3467 3157.8101 Red. masses -- 1.0503 1.1004 1.1029 Frc consts -- 5.9769 6.3814 6.4798 IR Inten -- 6.3358 2.5789 1.4814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 10 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.02 -0.01 0.02 14 6 -0.04 -0.03 0.02 0.02 -0.00 0.02 0.02 -0.01 0.04 15 6 0.01 -0.00 -0.00 -0.01 -0.01 -0.09 -0.08 0.01 0.02 16 1 -0.05 0.03 0.06 -0.41 0.28 0.39 0.37 -0.26 -0.38 17 1 -0.00 0.00 -0.01 0.13 -0.21 0.56 -0.01 0.00 0.01 18 1 -0.03 -0.01 -0.01 0.36 0.10 0.08 0.61 0.18 0.17 19 1 -0.10 0.15 -0.40 -0.04 0.07 -0.18 -0.09 0.16 -0.39 20 1 0.61 0.17 0.17 -0.16 -0.05 -0.04 -0.16 -0.04 -0.04 21 1 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 0.01 22 1 -0.21 0.15 0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 0.37 0.02 0.11 0.00 -0.00 0.00 0.01 0.00 0.00 24 1 -0.04 0.13 -0.29 0.00 -0.00 0.01 0.00 -0.00 0.01 58 59 60 A A A Frequencies -- 3170.4612 3182.3273 3200.0769 Red. masses -- 1.1076 1.0911 1.1087 Frc consts -- 6.5596 6.5103 6.6892 IR Inten -- 8.0575 3.7388 2.3168 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 -0.09 0.03 -0.01 2 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.03 0.03 -0.07 0.00 0.00 -0.00 9 1 -0.01 0.01 -0.02 0.41 -0.30 0.84 0.00 -0.00 0.00 10 1 -0.00 -0.00 0.00 0.08 0.07 -0.11 0.00 0.00 -0.00 11 1 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 12 1 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 0.04 13 1 0.03 0.02 -0.04 0.01 0.01 -0.01 0.08 0.07 -0.11 14 6 -0.05 0.01 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 6 -0.05 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.08 -0.06 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.04 -0.08 0.20 0.00 -0.00 0.01 0.00 -0.00 0.00 18 1 0.42 0.13 0.12 0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.15 -0.25 0.62 0.00 -0.01 0.01 0.00 -0.01 0.02 20 1 0.46 0.14 0.12 0.01 0.00 0.00 0.04 0.01 0.01 21 1 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 -0.01 22 1 -0.02 0.01 0.02 -0.00 0.00 0.00 0.32 -0.23 -0.37 23 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.71 0.04 0.21 24 1 -0.00 0.01 -0.03 -0.00 0.00 -0.01 0.03 -0.14 0.33 61 62 63 A A A Frequencies -- 3205.4130 3212.7984 3217.6999 Red. masses -- 1.0916 1.1068 1.0902 Frc consts -- 6.6084 6.7309 6.6502 IR Inten -- 1.6002 0.1490 0.5693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.01 0.00 -0.09 -0.00 -0.00 0.01 2 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.04 0.03 -0.05 0.01 0.01 -0.01 -0.02 -0.01 0.02 5 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.02 -0.01 0.03 6 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.06 -0.01 -0.01 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.03 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 9 1 0.01 -0.01 0.02 0.01 -0.01 0.02 0.04 -0.03 0.08 10 1 -0.03 -0.02 0.04 -0.04 -0.03 0.05 -0.27 -0.21 0.33 11 1 0.12 0.02 0.02 0.13 0.02 0.02 0.70 0.09 0.11 12 1 -0.14 0.10 -0.29 -0.08 0.06 -0.16 -0.15 0.11 -0.30 13 1 -0.48 -0.38 0.61 -0.12 -0.10 0.16 0.17 0.14 -0.22 14 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.01 -0.02 0.05 0.01 -0.01 0.02 -0.00 0.01 -0.02 20 1 0.02 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.00 -0.00 0.01 22 1 0.17 -0.12 -0.18 -0.35 0.24 0.37 0.04 -0.03 -0.05 23 1 0.07 0.00 0.03 0.10 0.01 0.02 -0.02 -0.00 -0.00 24 1 -0.03 0.07 -0.15 0.10 -0.30 0.67 -0.02 0.05 -0.10 64 65 66 A A A Frequencies -- 3226.6685 3234.5517 3423.2849 Red. masses -- 1.0939 1.0980 1.0767 Frc consts -- 6.7100 6.7685 7.4342 IR Inten -- 1.0793 0.4665 26.1936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.07 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 5 6 -0.03 0.02 -0.05 -0.02 0.01 -0.04 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.06 -0.01 -0.01 -0.00 -0.00 0.00 7 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.00 -0.00 -0.00 8 6 -0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 9 1 0.04 -0.03 0.08 -0.03 0.02 -0.06 -0.01 0.00 -0.01 10 1 -0.38 -0.30 0.48 0.29 0.23 -0.37 0.00 0.00 -0.00 11 1 -0.02 -0.00 -0.01 0.65 0.09 0.10 0.00 0.00 -0.00 12 1 0.28 -0.21 0.58 0.21 -0.16 0.43 0.00 -0.00 0.00 13 1 -0.13 -0.10 0.16 -0.08 -0.06 0.10 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.03 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.18 -0.39 0.90 22 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 23 1 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 24 1 0.00 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.02 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 136.11262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 821.554125 2002.247376 2142.327615 X 1.000000 -0.000272 -0.000886 Y 0.000263 0.999946 -0.010369 Z 0.000889 0.010368 0.999946 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10543 0.04326 0.04043 Rotational constants (GHZ): 2.19674 0.90136 0.84242 Zero-point vibrational energy 571280.6 (Joules/Mol) 136.53934 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.01 119.14 204.17 306.97 319.01 (Kelvin) 346.75 387.36 461.04 589.24 600.15 668.98 792.71 827.21 902.34 1013.76 1070.75 1111.96 1191.68 1204.77 1221.02 1335.95 1410.65 1421.77 1457.09 1465.94 1474.62 1514.55 1534.62 1610.04 1645.09 1656.70 1725.29 1733.79 1745.46 1754.98 1875.73 1954.16 1969.65 2008.21 2055.01 2073.71 2090.19 2123.28 2173.89 2183.99 2188.19 2192.15 2198.60 2207.27 2218.77 2369.25 2400.24 4414.72 4464.24 4471.45 4513.94 4543.38 4561.59 4578.66 4604.20 4611.87 4622.50 4629.55 4642.46 4653.80 4925.34 Zero-point correction= 0.217589 (Hartree/Particle) Thermal correction to Energy= 0.227468 Thermal correction to Enthalpy= 0.228412 Thermal correction to Gibbs Free Energy= 0.182340 Sum of electronic and zero-point Energies= -405.691554 Sum of electronic and thermal Energies= -405.681676 Sum of electronic and thermal Enthalpies= -405.680732 Sum of electronic and thermal Free Energies= -405.726804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.738 37.941 96.967 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.637 Rotational 0.889 2.981 29.645 Vibrational 140.961 31.979 26.685 Vibration 1 0.595 1.977 4.788 Vibration 2 0.600 1.961 3.823 Vibration 3 0.615 1.911 2.778 Vibration 4 0.644 1.821 2.015 Vibration 5 0.648 1.808 1.945 Vibration 6 0.658 1.778 1.795 Vibration 7 0.674 1.730 1.601 Vibration 8 0.706 1.634 1.308 Vibration 9 0.774 1.450 0.928 Vibration 10 0.780 1.433 0.902 Vibration 11 0.822 1.328 0.752 Vibration 12 0.906 1.138 0.542 Vibration 13 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.134802D-83 -83.870305 -193.118515 Total V=0 0.163582D+17 16.213734 37.333503 Vib (Bot) 0.321387D-97 -97.492972 -224.485864 Vib (Bot) 1 0.407367D+01 0.609986 1.404545 Vib (Bot) 2 0.248603D+01 0.395506 0.910687 Vib (Bot) 3 0.143219D+01 0.156001 0.359205 Vib (Bot) 4 0.929656D+00 -0.031678 -0.072941 Vib (Bot) 5 0.891478D+00 -0.049889 -0.114874 Vib (Bot) 6 0.813239D+00 -0.089782 -0.206731 Vib (Bot) 7 0.718107D+00 -0.143811 -0.331137 Vib (Bot) 8 0.586489D+00 -0.231740 -0.533601 Vib (Bot) 9 0.432151D+00 -0.364364 -0.838979 Vib (Bot) 10 0.421869D+00 -0.374822 -0.863060 Vib (Bot) 11 0.364306D+00 -0.438534 -1.009761 Vib (Bot) 12 0.284573D+00 -0.545806 -1.256765 Vib (Bot) 13 0.266380D+00 -0.574498 -1.322831 Vib (V=0) 0.390002D+03 2.591067 5.966153 Vib (V=0) 1 0.460424D+01 0.663158 1.526979 Vib (V=0) 2 0.303581D+01 0.482275 1.110479 Vib (V=0) 3 0.201696D+01 0.304697 0.701592 Vib (V=0) 4 0.155559D+01 0.191894 0.441852 Vib (V=0) 5 0.152212D+01 0.182449 0.420105 Vib (V=0) 6 0.145465D+01 0.162759 0.374765 Vib (V=0) 7 0.137503D+01 0.138312 0.318476 Vib (V=0) 8 0.127069D+01 0.104041 0.239563 Vib (V=0) 9 0.116087D+01 0.064785 0.149173 Vib (V=0) 10 0.115420D+01 0.062280 0.143405 Vib (V=0) 11 0.111864D+01 0.048691 0.112116 Vib (V=0) 12 0.107531D+01 0.031534 0.072609 Vib (V=0) 13 0.106653D+01 0.027974 0.064412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.624168D+08 7.795301 17.949345 Rotational 0.671994D+06 5.827365 13.418005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001618 -0.000023124 0.000024539 2 7 0.000039045 -0.000056906 -0.000070148 3 6 0.000043321 0.000003945 0.000009167 4 6 -0.000033059 -0.000047267 -0.000003463 5 6 0.000020140 -0.000034956 0.000015505 6 6 -0.000022732 0.000037119 -0.000011547 7 6 -0.000039242 0.000011933 -0.000017495 8 6 0.000033556 0.000009905 0.000009101 9 1 0.000000408 0.000003611 -0.000002443 10 1 0.000003419 0.000003163 0.000001647 11 1 0.000001967 0.000001983 0.000000281 12 1 0.000001783 -0.000001672 -0.000001443 13 1 0.000014467 -0.000000321 0.000002766 14 6 -0.000040994 0.000026515 0.000051990 15 6 -0.000013412 0.000030924 -0.000013526 16 1 -0.000005746 -0.000009346 0.000015132 17 1 -0.000002042 -0.000002636 -0.000002199 18 1 -0.000005499 0.000002221 -0.000004608 19 1 -0.000014117 -0.000021876 -0.000000939 20 1 -0.000002261 0.000002219 0.000010979 21 1 0.000028216 0.000072650 0.000001532 22 1 -0.000000569 -0.000002823 -0.000012560 23 1 -0.000005125 -0.000001969 -0.000008158 24 1 -0.000003140 -0.000003291 0.000005890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072650 RMS 0.000022864 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102188 RMS 0.000015855 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 --- 0.00202 0.00254 0.00329 0.00382 0.01592 Eigenvalues --- 0.01662 0.01781 0.02039 0.02297 0.02593 Eigenvalues --- 0.02794 0.02879 0.02894 0.04004 0.04041 Eigenvalues --- 0.04153 0.04478 0.04800 0.04854 0.04961 Eigenvalues --- 0.05016 0.05340 0.07234 0.11243 0.11521 Eigenvalues --- 0.11797 0.12046 0.12588 0.12946 0.12972 Eigenvalues --- 0.13094 0.13918 0.15578 0.16103 0.16815 Eigenvalues --- 0.17649 0.18464 0.18723 0.19312 0.19515 Eigenvalues --- 0.23140 0.23280 0.26113 0.29142 0.30086 Eigenvalues --- 0.31159 0.32043 0.34047 0.34474 0.34700 Eigenvalues --- 0.35238 0.35299 0.35368 0.35580 0.35739 Eigenvalues --- 0.36100 0.36422 0.36564 0.36620 0.36766 Eigenvalues --- 0.41874 0.42157 0.42727 0.47352 0.48007 Eigenvalues --- 0.51716 Angle between quadratic step and forces= 58.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028526 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 -0.00002 0.00000 -0.00012 -0.00012 2.85593 R2 2.06010 0.00001 0.00000 0.00002 0.00002 2.06013 R3 2.06228 0.00001 0.00000 0.00003 0.00003 2.06231 R4 2.05903 -0.00000 0.00000 -0.00000 -0.00000 2.05903 R5 2.81903 0.00002 0.00000 0.00004 0.00004 2.81907 R6 2.89383 0.00010 0.00000 0.00043 0.00043 2.89426 R7 1.93892 -0.00008 0.00000 -0.00019 -0.00019 1.93874 R8 2.63363 -0.00004 0.00000 -0.00013 -0.00013 2.63351 R9 2.63040 -0.00002 0.00000 0.00000 0.00000 2.63041 R10 2.63658 0.00000 0.00000 0.00004 0.00004 2.63662 R11 2.05197 -0.00001 0.00000 -0.00001 -0.00001 2.05195 R12 2.64042 -0.00005 0.00000 -0.00014 -0.00014 2.64028 R13 2.05073 -0.00000 0.00000 -0.00000 -0.00000 2.05073 R14 2.63677 -0.00001 0.00000 0.00002 0.00002 2.63679 R15 2.05091 0.00000 0.00000 0.00001 0.00001 2.05092 R16 2.63874 -0.00004 0.00000 -0.00012 -0.00012 2.63862 R17 2.05059 -0.00000 0.00000 -0.00000 -0.00000 2.05059 R18 2.05619 -0.00000 0.00000 -0.00000 -0.00000 2.05619 R19 2.87154 -0.00001 0.00000 -0.00008 -0.00008 2.87146 R20 2.06308 -0.00003 0.00000 -0.00007 -0.00007 2.06301 R21 2.06616 -0.00000 0.00000 -0.00002 -0.00002 2.06614 R22 2.06758 0.00001 0.00000 0.00002 0.00002 2.06760 R23 2.07111 0.00000 0.00000 0.00001 0.00001 2.07113 R24 2.06517 -0.00001 0.00000 -0.00001 -0.00001 2.06515 A1 1.89238 0.00002 0.00000 0.00010 0.00010 1.89248 A2 1.89772 0.00001 0.00000 0.00005 0.00005 1.89776 A3 1.89628 -0.00001 0.00000 -0.00004 -0.00004 1.89624 A4 1.93315 -0.00001 0.00000 -0.00008 -0.00008 1.93307 A5 1.92034 0.00000 0.00000 0.00000 0.00000 1.92035 A6 1.92317 0.00000 0.00000 -0.00003 -0.00003 1.92314 A7 1.95957 -0.00000 0.00000 0.00011 0.00011 1.95968 A8 1.94989 -0.00001 0.00000 0.00001 0.00001 1.94990 A9 1.85988 -0.00000 0.00000 -0.00003 -0.00003 1.85986 A10 1.98818 0.00002 0.00000 0.00016 0.00016 1.98834 A11 1.84732 -0.00001 0.00000 -0.00012 -0.00012 1.84721 A12 1.84733 -0.00001 0.00000 -0.00018 -0.00018 1.84715 A13 2.09039 0.00002 0.00000 0.00006 0.00006 2.09045 A14 2.06214 -0.00001 0.00000 -0.00005 -0.00005 2.06209 A15 2.13057 -0.00001 0.00000 -0.00001 -0.00001 2.13055 A16 2.06724 0.00001 0.00000 0.00002 0.00002 2.06726 A17 2.12431 0.00001 0.00000 0.00010 0.00010 2.12440 A18 2.09163 -0.00002 0.00000 -0.00012 -0.00012 2.09152 A19 2.10133 -0.00000 0.00000 -0.00001 -0.00001 2.10132 A20 2.08332 0.00000 0.00000 0.00000 0.00000 2.08332 A21 2.09853 -0.00000 0.00000 0.00001 0.00001 2.09854 A22 2.09816 -0.00000 0.00000 -0.00001 -0.00001 2.09815 A23 2.09207 0.00000 0.00000 0.00002 0.00002 2.09209 A24 2.09295 0.00000 0.00000 -0.00001 -0.00001 2.09294 A25 2.09526 0.00000 0.00000 0.00002 0.00002 2.09528 A26 2.10209 -0.00001 0.00000 -0.00005 -0.00005 2.10204 A27 2.08583 0.00000 0.00000 0.00004 0.00004 2.08587 A28 2.07381 0.00000 0.00000 -0.00000 -0.00000 2.07380 A29 2.11401 -0.00000 0.00000 -0.00003 -0.00003 2.11398 A30 2.09537 0.00000 0.00000 0.00003 0.00003 2.09540 A31 1.95835 0.00003 0.00000 0.00006 0.00006 1.95841 A32 1.85194 -0.00001 0.00000 -0.00004 -0.00004 1.85190 A33 1.84352 -0.00000 0.00000 -0.00006 -0.00006 1.84346 A34 1.96028 -0.00001 0.00000 0.00006 0.00006 1.96035 A35 1.95033 -0.00002 0.00000 -0.00004 -0.00004 1.95029 A36 1.89270 0.00000 0.00000 0.00000 0.00000 1.89271 A37 1.89109 0.00003 0.00000 0.00016 0.00016 1.89126 A38 1.95195 -0.00001 0.00000 -0.00003 -0.00003 1.95191 A39 1.95609 -0.00001 0.00000 -0.00001 -0.00001 1.95608 A40 1.87359 -0.00001 0.00000 -0.00007 -0.00007 1.87352 A41 1.88478 -0.00001 0.00000 -0.00002 -0.00002 1.88476 A42 1.90329 0.00000 0.00000 -0.00002 -0.00002 1.90327 D1 0.91287 -0.00001 0.00000 -0.00010 -0.00010 0.91278 D2 -3.11188 0.00001 0.00000 0.00023 0.00023 -3.11165 D3 -1.10201 0.00000 0.00000 0.00000 0.00000 -1.10201 D4 3.01594 -0.00001 0.00000 -0.00011 -0.00011 3.01583 D5 -1.00881 0.00001 0.00000 0.00021 0.00021 -1.00859 D6 1.00105 0.00000 0.00000 -0.00001 -0.00001 1.00105 D7 -1.17393 -0.00001 0.00000 -0.00014 -0.00014 -1.17407 D8 1.08450 0.00001 0.00000 0.00019 0.00019 1.08469 D9 3.09436 -0.00000 0.00000 -0.00004 -0.00004 3.09433 D10 1.13411 0.00001 0.00000 0.00031 0.00031 1.13442 D11 -1.99323 0.00001 0.00000 0.00037 0.00037 -1.99286 D12 -1.10431 -0.00000 0.00000 0.00006 0.00006 -1.10425 D13 2.05154 -0.00000 0.00000 0.00012 0.00012 2.05165 D14 -3.12659 -0.00000 0.00000 0.00027 0.00027 -3.12633 D15 0.02926 -0.00000 0.00000 0.00032 0.00032 0.02958 D16 2.96217 -0.00001 0.00000 -0.00029 -0.00029 2.96188 D17 -1.17410 -0.00000 0.00000 -0.00020 -0.00020 -1.17430 D18 0.83313 -0.00001 0.00000 -0.00024 -0.00024 0.83290 D19 -1.07766 0.00000 0.00000 0.00001 0.00001 -1.07765 D20 1.06925 0.00001 0.00000 0.00010 0.00010 1.06935 D21 3.07649 0.00001 0.00000 0.00006 0.00006 3.07655 D22 0.94461 -0.00000 0.00000 -0.00016 -0.00016 0.94446 D23 3.09153 0.00000 0.00000 -0.00006 -0.00006 3.09146 D24 -1.18442 0.00000 0.00000 -0.00010 -0.00010 -1.18453 D25 -3.12878 0.00000 0.00000 0.00003 0.00003 -3.12875 D26 0.01171 -0.00000 0.00000 -0.00005 -0.00005 0.01165 D27 -0.00202 -0.00000 0.00000 -0.00003 -0.00003 -0.00205 D28 3.13847 -0.00000 0.00000 -0.00011 -0.00011 3.13836 D29 3.12820 0.00000 0.00000 -0.00000 -0.00000 3.12820 D30 -0.01303 0.00000 0.00000 0.00002 0.00002 -0.01301 D31 0.00121 0.00000 0.00000 0.00005 0.00005 0.00126 D32 -3.14002 0.00000 0.00000 0.00007 0.00007 -3.13994 D33 0.00169 -0.00000 0.00000 -0.00002 -0.00002 0.00167 D34 -3.14137 -0.00000 0.00000 -0.00007 -0.00007 -3.14144 D35 -3.13882 0.00000 0.00000 0.00006 0.00006 -3.13876 D36 0.00131 0.00000 0.00000 0.00001 0.00001 0.00132 D37 -0.00061 0.00000 0.00000 0.00004 0.00004 -0.00056 D38 3.14065 -0.00000 0.00000 -0.00001 -0.00001 3.14064 D39 -3.14072 0.00000 0.00000 0.00009 0.00009 -3.14063 D40 0.00054 0.00000 0.00000 0.00004 0.00004 0.00058 D41 -0.00022 -0.00000 0.00000 -0.00002 -0.00002 -0.00024 D42 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D43 -3.14148 0.00000 0.00000 0.00003 0.00003 -3.14145 D44 0.00034 0.00000 0.00000 0.00002 0.00002 0.00036 D45 -0.00007 -0.00000 0.00000 -0.00003 -0.00003 -0.00009 D46 3.14117 -0.00000 0.00000 -0.00005 -0.00005 3.14112 D47 3.14130 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D48 -0.00066 -0.00000 0.00000 -0.00004 -0.00004 -0.00069 D49 -3.11399 0.00000 0.00000 0.00030 0.00030 -3.11369 D50 -1.05233 0.00000 0.00000 0.00030 0.00030 -1.05203 D51 1.09126 -0.00000 0.00000 0.00024 0.00024 1.09150 D52 1.08460 -0.00000 0.00000 0.00026 0.00026 1.08486 D53 -3.13692 -0.00000 0.00000 0.00026 0.00026 -3.13666 D54 -0.99333 -0.00001 0.00000 0.00019 0.00019 -0.99314 D55 -1.04705 0.00001 0.00000 0.00024 0.00024 -1.04681 D56 1.01461 0.00001 0.00000 0.00024 0.00024 1.01485 D57 -3.12498 0.00000 0.00000 0.00018 0.00018 -3.12481 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-6.419590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5114 -DE/DX = 0.0 ! ! R2 R(1,22) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,23) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,24) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4918 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5313 -DE/DX = 0.0001 ! ! R7 R(2,21) 1.026 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.3937 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3919 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0859 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3972 -DE/DX = -0.0001 ! ! R13 R(5,12) 1.0852 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3953 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0853 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3964 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0881 -DE/DX = 0.0 ! ! R19 R(14,15) 1.5196 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0917 -DE/DX = 0.0 ! ! R21 R(14,20) 1.0934 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0941 -DE/DX = 0.0 ! ! R23 R(15,17) 1.096 -DE/DX = 0.0 ! ! R24 R(15,18) 1.0928 -DE/DX = 0.0 ! ! A1 A(2,1,22) 108.4256 -DE/DX = 0.0 ! ! A2 A(2,1,23) 108.7311 -DE/DX = 0.0 ! ! A3 A(2,1,24) 108.6487 -DE/DX = 0.0 ! ! A4 A(22,1,23) 110.7613 -DE/DX = 0.0 ! ! A5 A(22,1,24) 110.0276 -DE/DX = 0.0 ! ! A6 A(23,1,24) 110.1896 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2752 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.7206 -DE/DX = 0.0 ! ! A9 A(1,2,21) 106.5635 -DE/DX = 0.0 ! ! A10 A(3,2,14) 113.9141 -DE/DX = 0.0 ! ! A11 A(3,2,21) 105.8439 -DE/DX = 0.0 ! ! A12 A(14,2,21) 105.8442 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.7706 -DE/DX = 0.0 ! ! A14 A(2,3,8) 118.1517 -DE/DX = 0.0 ! ! A15 A(4,3,8) 122.0724 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4443 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.7139 -DE/DX = 0.0 ! ! A18 A(5,4,13) 119.8418 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.3976 -DE/DX = 0.0 ! ! A20 A(4,5,12) 119.3655 -DE/DX = 0.0 ! ! A21 A(6,5,12) 120.2369 -DE/DX = 0.0 ! ! A22 A(5,6,7) 120.2156 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.8671 -DE/DX = 0.0 ! ! A24 A(7,6,11) 119.9173 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0497 -DE/DX = 0.0 ! ! A26 A(6,7,10) 120.4411 -DE/DX = 0.0 ! ! A27 A(8,7,10) 119.5092 -DE/DX = 0.0 ! ! A28 A(3,8,7) 118.8203 -DE/DX = 0.0 ! ! A29 A(3,8,9) 121.1239 -DE/DX = 0.0 ! ! A30 A(7,8,9) 120.0558 -DE/DX = 0.0 ! ! A31 A(2,14,15) 112.205 -DE/DX = 0.0 ! ! A32 A(2,14,19) 106.1084 -DE/DX = 0.0 ! ! A33 A(2,14,20) 105.6259 -DE/DX = 0.0 ! ! A34 A(15,14,19) 112.3159 -DE/DX = 0.0 ! ! A35 A(15,14,20) 111.7458 -DE/DX = 0.0 ! ! A36 A(19,14,20) 108.4439 -DE/DX = 0.0 ! ! A37 A(14,15,16) 108.3517 -DE/DX = 0.0 ! ! A38 A(14,15,17) 111.8383 -DE/DX = 0.0 ! ! A39 A(14,15,18) 112.0759 -DE/DX = 0.0 ! ! A40 A(16,15,17) 107.349 -DE/DX = 0.0 ! ! A41 A(16,15,18) 107.9899 -DE/DX = 0.0 ! ! A42 A(17,15,18) 109.0503 -DE/DX = 0.0 ! ! D1 D(22,1,2,3) 52.3037 -DE/DX = 0.0 ! ! D2 D(22,1,2,14) -178.2974 -DE/DX = 0.0 ! ! D3 D(22,1,2,21) -63.1408 -DE/DX = 0.0 ! ! D4 D(23,1,2,3) 172.8007 -DE/DX = 0.0 ! ! D5 D(23,1,2,14) -57.8004 -DE/DX = 0.0 ! ! D6 D(23,1,2,21) 57.3562 -DE/DX = 0.0 ! ! D7 D(24,1,2,3) -67.2615 -DE/DX = 0.0 ! ! D8 D(24,1,2,14) 62.1373 -DE/DX = 0.0 ! ! D9 D(24,1,2,21) 177.2939 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 64.9797 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -114.2036 -DE/DX = 0.0 ! ! D12 D(14,2,3,4) -63.2724 -DE/DX = 0.0 ! ! D13 D(14,2,3,8) 117.5444 -DE/DX = 0.0 ! ! D14 D(21,2,3,4) -179.1405 -DE/DX = 0.0 ! ! D15 D(21,2,3,8) 1.6762 -DE/DX = 0.0 ! ! D16 D(1,2,14,15) 169.7196 -DE/DX = 0.0 ! ! D17 D(1,2,14,19) -67.2712 -DE/DX = 0.0 ! ! D18 D(1,2,14,20) 47.7349 -DE/DX = 0.0 ! ! D19 D(3,2,14,15) -61.7456 -DE/DX = 0.0 ! ! D20 D(3,2,14,19) 61.2636 -DE/DX = 0.0 ! ! D21 D(3,2,14,20) 176.2697 -DE/DX = 0.0 ! ! D22 D(21,2,14,15) 54.1224 -DE/DX = 0.0 ! ! D23 D(21,2,14,19) 177.1315 -DE/DX = 0.0 ! ! D24 D(21,2,14,20) -67.8623 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -179.2658 -DE/DX = 0.0 ! ! D26 D(2,3,4,13) 0.6707 -DE/DX = 0.0 ! ! D27 D(8,3,4,5) -0.1156 -DE/DX = 0.0 ! ! D28 D(8,3,4,13) 179.8208 -DE/DX = 0.0 ! ! D29 D(2,3,8,7) 179.2328 -DE/DX = 0.0 ! ! D30 D(2,3,8,9) -0.7463 -DE/DX = 0.0 ! ! D31 D(4,3,8,7) 0.0695 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) -179.9097 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 0.0968 -DE/DX = 0.0 ! ! D34 D(3,4,5,12) -179.9872 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) -179.8409 -DE/DX = 0.0 ! ! D36 D(13,4,5,12) 0.0751 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -0.0347 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) 179.946 -DE/DX = 0.0 ! ! D39 D(12,5,6,7) -179.95 -DE/DX = 0.0 ! ! D40 D(12,5,6,11) 0.0308 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) -0.0128 -DE/DX = 0.0 ! ! D42 D(5,6,7,10) 180.0005 -DE/DX = 0.0 ! ! D43 D(11,6,7,8) -179.9936 -DE/DX = 0.0 ! ! D44 D(11,6,7,10) 0.0197 -DE/DX = 0.0 ! ! D45 D(6,7,8,3) -0.0038 -DE/DX = 0.0 ! ! D46 D(6,7,8,9) 179.9756 -DE/DX = 0.0 ! ! D47 D(10,7,8,3) 179.983 -DE/DX = 0.0 ! ! D48 D(10,7,8,9) -0.0376 -DE/DX = 0.0 ! ! D49 D(2,14,15,16) -178.4187 -DE/DX = 0.0 ! ! D50 D(2,14,15,17) -60.294 -DE/DX = 0.0 ! ! D51 D(2,14,15,18) 62.5245 -DE/DX = 0.0 ! ! D52 D(19,14,15,16) 62.1429 -DE/DX = 0.0 ! ! D53 D(19,14,15,17) -179.7324 -DE/DX = 0.0 ! ! D54 D(19,14,15,18) -56.9138 -DE/DX = 0.0 ! ! D55 D(20,14,15,16) -59.9917 -DE/DX = 0.0 ! ! D56 D(20,14,15,17) 58.133 -DE/DX = 0.0 ! ! D57 D(20,14,15,18) -179.0485 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158875D+01 0.403820D+01 0.134700D+02 x -0.135574D+01 -0.344594D+01 -0.114944D+02 y -0.887509D-02 -0.225582D-01 -0.752461D-01 z -0.828265D+00 -0.210524D+01 -0.702232D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.925759D+02 0.137183D+02 0.152637D+02 aniso 0.488908D+02 0.724487D+01 0.806100D+01 xx 0.112485D+03 0.166686D+02 0.185463D+02 yx -0.189268D+01 -0.280466D+00 -0.312060D+00 yy 0.950313D+02 0.140822D+02 0.156686D+02 zx 0.175588D+02 0.260195D+01 0.289506D+01 zy -0.579564D+01 -0.858825D+00 -0.955572D+00 zz 0.702115D+02 0.104043D+02 0.115763D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.14547029 -1.01757983 0.09142462 7 -2.19313737 -0.17139915 -1.31283000 6 -1.78636552 -0.06653848 -4.10038855 6 -1.29988238 -2.28407746 -5.43525677 6 -0.89836003 -2.12188420 -8.03603037 6 -0.98169402 0.21756441 -9.25743570 6 -1.46941165 2.41492237 -7.88401549 6 -1.87694350 2.28264019 -5.28029323 1 -2.25654674 3.99614586 -4.20897376 1 -1.53572398 4.23538061 -8.82553673 1 -0.66534232 0.32510136 -11.28094902 1 -0.51757753 -3.83109747 -9.10331788 1 -1.22639641 -4.11040182 -4.50267858 6 -4.52510169 -1.69258385 -0.52403834 6 -6.95628516 -0.56465096 -1.55498945 1 -8.54168412 -1.70684673 -0.87913204 1 -7.25588217 1.36966372 -0.87810534 1 -7.00029740 -0.57069732 -3.61967732 1 -4.20753104 -3.61700163 -1.19641062 1 -4.50529773 -1.71036662 1.54194604 1 -2.53991731 1.65422417 -0.75942276 1 1.72491011 0.16424058 -0.50245786 1 -0.19165990 -0.82359743 2.11669357 1 0.52101477 -2.98615311 -0.38112530 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158875D+01 0.403820D+01 0.134700D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158875D+01 0.403820D+01 0.134700D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.925759D+02 0.137183D+02 0.152637D+02 aniso 0.488908D+02 0.724487D+01 0.806100D+01 xx 0.660537D+02 0.978815D+01 0.108908D+02 yx -0.380766D+01 -0.564237D+00 -0.627798D+00 yy 0.951080D+02 0.140935D+02 0.156812D+02 zx -0.108296D+02 -0.160479D+01 -0.178557D+01 zy -0.472300D+01 -0.699876D+00 -0.778717D+00 zz 0.116566D+03 0.172733D+02 0.192192D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C9H14N1(1+)\BESSELMAN\30-Sep -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C9H14N(+1) (R)-protonated ethylmethylphenylamine\\1,1\C,-0.00 28380698,0.5379575429,-0.0939194171\N,-0.012514112,0.0982159848,1.3520 187493\C,1.3586496595,0.0502930611,1.9376668139\C,2.091968438,1.226879 4339,2.0796913439\C,3.3774332706,1.1480745841,2.616349779\C,3.90986662 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ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 31 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 31 minutes 7.2 seconds. File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 08:19:35 2019.