Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379139/Gau-17167.inp" -scrdir="/scratch/webmo-13362/379139/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------------- C9H21N triisopropyl amine ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 2 B12 1 A11 3 D10 0 C 13 B13 2 A12 1 D11 0 H 14 B14 13 A13 2 D12 0 H 14 B15 13 A14 2 D13 0 H 14 B16 13 A15 2 D14 0 C 13 B17 2 A16 1 D15 0 H 18 B18 13 A17 2 D16 0 H 18 B19 13 A18 2 D17 0 H 18 B20 13 A19 2 D18 0 H 13 B21 2 A20 1 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 23 B25 1 A24 2 D23 0 C 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 H 27 B28 1 A27 2 D26 0 H 27 B29 1 A28 2 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.48456 B2 1.48397 B3 1.54673 B4 1.1145 B5 1.11429 B6 1.10854 B7 1.55003 B8 1.11141 B9 1.11483 B10 1.11285 B11 1.11548 B12 1.47716 B13 1.55024 B14 1.11314 B15 1.1146 B16 1.11336 B17 1.54227 B18 1.11365 B19 1.11326 B20 1.11516 B21 1.11579 B22 1.5503 B23 1.11537 B24 1.1119 B25 1.1133 B26 1.55252 B27 1.11344 B28 1.11455 B29 1.11131 B30 1.11761 A1 112.81137 A2 110.10685 A3 111.4108 A4 110.50958 A5 114.79508 A6 120.31256 A7 113.67911 A8 110.0749 A9 114.15325 A10 108.19653 A11 114.03546 A12 110.29961 A13 112.88794 A14 111.80357 A15 112.65111 A16 119.24429 A17 112.87868 A18 112.2821 A19 110.4724 A20 107.81637 A21 117.81393 A22 110.31764 A23 115.01947 A24 112.15301 A25 111.67681 A26 113.0559 A27 111.38208 A28 113.85546 A29 108.05524 D1 -89.45428 D2 168.43888 D3 -71.76726 D4 47.27519 D5 148.55932 D6 66.67137 D7 -176.15682 D8 -59.39981 D9 31.67467 D10 129.54563 D11 154.06986 D12 0.41469 D13 123.72807 D14 -116.8982 D15 30.88729 D16 -64.01301 D17 61.62765 D18 179.67468 D19 -85.08982 D20 34.87698 D21 -173.7815 D22 -56.90153 D23 68.58882 D24 155.59859 D25 -145.33861 D26 -26.43534 D27 97.9339 D28 -83.24778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4846 estimate D2E/DX2 ! ! R2 R(1,23) 1.5503 estimate D2E/DX2 ! ! R3 R(1,27) 1.5525 estimate D2E/DX2 ! ! R4 R(1,31) 1.1176 estimate D2E/DX2 ! ! R5 R(2,3) 1.484 estimate D2E/DX2 ! ! R6 R(2,13) 1.4772 estimate D2E/DX2 ! ! R7 R(3,4) 1.5467 estimate D2E/DX2 ! ! R8 R(3,8) 1.55 estimate D2E/DX2 ! ! R9 R(3,12) 1.1155 estimate D2E/DX2 ! ! R10 R(4,5) 1.1145 estimate D2E/DX2 ! ! R11 R(4,6) 1.1143 estimate D2E/DX2 ! ! R12 R(4,7) 1.1085 estimate D2E/DX2 ! ! R13 R(8,9) 1.1114 estimate D2E/DX2 ! ! R14 R(8,10) 1.1148 estimate D2E/DX2 ! ! R15 R(8,11) 1.1128 estimate D2E/DX2 ! ! R16 R(13,14) 1.5502 estimate D2E/DX2 ! ! R17 R(13,18) 1.5423 estimate D2E/DX2 ! ! R18 R(13,22) 1.1158 estimate D2E/DX2 ! ! R19 R(14,15) 1.1131 estimate D2E/DX2 ! ! R20 R(14,16) 1.1146 estimate D2E/DX2 ! ! R21 R(14,17) 1.1134 estimate D2E/DX2 ! ! R22 R(18,19) 1.1137 estimate D2E/DX2 ! ! R23 R(18,20) 1.1133 estimate D2E/DX2 ! ! R24 R(18,21) 1.1152 estimate D2E/DX2 ! ! R25 R(23,24) 1.1154 estimate D2E/DX2 ! ! R26 R(23,25) 1.1119 estimate D2E/DX2 ! ! R27 R(23,26) 1.1133 estimate D2E/DX2 ! ! R28 R(27,28) 1.1134 estimate D2E/DX2 ! ! R29 R(27,29) 1.1146 estimate D2E/DX2 ! ! R30 R(27,30) 1.1113 estimate D2E/DX2 ! ! A1 A(2,1,23) 117.8139 estimate D2E/DX2 ! ! A2 A(2,1,27) 111.6768 estimate D2E/DX2 ! ! A3 A(2,1,31) 108.0552 estimate D2E/DX2 ! ! A4 A(23,1,27) 104.3322 estimate D2E/DX2 ! ! A5 A(23,1,31) 104.5832 estimate D2E/DX2 ! ! A6 A(27,1,31) 110.0351 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.8114 estimate D2E/DX2 ! ! A8 A(1,2,13) 114.0355 estimate D2E/DX2 ! ! A9 A(3,2,13) 112.2158 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.1068 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.3126 estimate D2E/DX2 ! ! A12 A(2,3,12) 108.1965 estimate D2E/DX2 ! ! A13 A(4,3,8) 104.8281 estimate D2E/DX2 ! ! A14 A(4,3,12) 110.7217 estimate D2E/DX2 ! ! A15 A(8,3,12) 102.3123 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.4108 estimate D2E/DX2 ! ! A17 A(3,4,6) 110.5096 estimate D2E/DX2 ! ! A18 A(3,4,7) 114.7951 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.7802 estimate D2E/DX2 ! ! A20 A(5,4,7) 106.5149 estimate D2E/DX2 ! ! A21 A(6,4,7) 105.4167 estimate D2E/DX2 ! ! A22 A(3,8,9) 113.6791 estimate D2E/DX2 ! ! A23 A(3,8,10) 110.0749 estimate D2E/DX2 ! ! A24 A(3,8,11) 114.1532 estimate D2E/DX2 ! ! A25 A(9,8,10) 104.7707 estimate D2E/DX2 ! ! A26 A(9,8,11) 109.1281 estimate D2E/DX2 ! ! A27 A(10,8,11) 104.2047 estimate D2E/DX2 ! ! A28 A(2,13,14) 110.2996 estimate D2E/DX2 ! ! A29 A(2,13,18) 119.2443 estimate D2E/DX2 ! ! A30 A(2,13,22) 107.8164 estimate D2E/DX2 ! ! A31 A(14,13,18) 106.165 estimate D2E/DX2 ! ! A32 A(14,13,22) 110.5852 estimate D2E/DX2 ! ! A33 A(18,13,22) 102.3792 estimate D2E/DX2 ! ! A34 A(13,14,15) 112.8879 estimate D2E/DX2 ! ! A35 A(13,14,16) 111.8036 estimate D2E/DX2 ! ! A36 A(13,14,17) 112.6511 estimate D2E/DX2 ! ! A37 A(15,14,16) 108.9851 estimate D2E/DX2 ! ! A38 A(15,14,17) 103.9062 estimate D2E/DX2 ! ! A39 A(16,14,17) 106.0958 estimate D2E/DX2 ! ! A40 A(13,18,19) 112.8787 estimate D2E/DX2 ! ! A41 A(13,18,20) 112.2821 estimate D2E/DX2 ! ! A42 A(13,18,21) 110.4724 estimate D2E/DX2 ! ! A43 A(19,18,20) 110.448 estimate D2E/DX2 ! ! A44 A(19,18,21) 104.2776 estimate D2E/DX2 ! ! A45 A(20,18,21) 105.9614 estimate D2E/DX2 ! ! A46 A(1,23,24) 110.3176 estimate D2E/DX2 ! ! A47 A(1,23,25) 115.0195 estimate D2E/DX2 ! ! A48 A(1,23,26) 112.153 estimate D2E/DX2 ! ! A49 A(24,23,25) 103.7306 estimate D2E/DX2 ! ! A50 A(24,23,26) 105.7753 estimate D2E/DX2 ! ! A51 A(25,23,26) 109.1338 estimate D2E/DX2 ! ! A52 A(1,27,28) 113.0559 estimate D2E/DX2 ! ! A53 A(1,27,29) 111.3821 estimate D2E/DX2 ! ! A54 A(1,27,30) 113.8555 estimate D2E/DX2 ! ! A55 A(28,27,29) 105.7436 estimate D2E/DX2 ! ! A56 A(28,27,30) 102.7139 estimate D2E/DX2 ! ! A57 A(29,27,30) 109.4698 estimate D2E/DX2 ! ! D1 D(23,1,2,3) 34.877 estimate D2E/DX2 ! ! D2 D(23,1,2,13) 164.4226 estimate D2E/DX2 ! ! D3 D(27,1,2,3) 155.5986 estimate D2E/DX2 ! ! D4 D(27,1,2,13) -74.8558 estimate D2E/DX2 ! ! D5 D(31,1,2,3) -83.2478 estimate D2E/DX2 ! ! D6 D(31,1,2,13) 46.2979 estimate D2E/DX2 ! ! D7 D(2,1,23,24) -173.7815 estimate D2E/DX2 ! ! D8 D(2,1,23,25) -56.9015 estimate D2E/DX2 ! ! D9 D(2,1,23,26) 68.5888 estimate D2E/DX2 ! ! D10 D(27,1,23,24) 61.7592 estimate D2E/DX2 ! ! D11 D(27,1,23,25) 178.6392 estimate D2E/DX2 ! ! D12 D(27,1,23,26) -55.8705 estimate D2E/DX2 ! ! D13 D(31,1,23,24) -53.8255 estimate D2E/DX2 ! ! D14 D(31,1,23,25) 63.0545 estimate D2E/DX2 ! ! D15 D(31,1,23,26) -171.4551 estimate D2E/DX2 ! ! D16 D(2,1,27,28) -145.3386 estimate D2E/DX2 ! ! D17 D(2,1,27,29) -26.4353 estimate D2E/DX2 ! ! D18 D(2,1,27,30) 97.9339 estimate D2E/DX2 ! ! D19 D(23,1,27,28) -17.0376 estimate D2E/DX2 ! ! D20 D(23,1,27,29) 101.8657 estimate D2E/DX2 ! ! D21 D(23,1,27,30) -133.7651 estimate D2E/DX2 ! ! D22 D(31,1,27,28) 94.6647 estimate D2E/DX2 ! ! D23 D(31,1,27,29) -146.432 estimate D2E/DX2 ! ! D24 D(31,1,27,30) -22.0628 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -89.4543 estimate D2E/DX2 ! ! D26 D(1,2,3,8) 148.5593 estimate D2E/DX2 ! ! D27 D(1,2,3,12) 31.6747 estimate D2E/DX2 ! ! D28 D(13,2,3,4) 140.0742 estimate D2E/DX2 ! ! D29 D(13,2,3,8) 18.0878 estimate D2E/DX2 ! ! D30 D(13,2,3,12) -98.7968 estimate D2E/DX2 ! ! D31 D(1,2,13,14) 154.0699 estimate D2E/DX2 ! ! D32 D(1,2,13,18) 30.8873 estimate D2E/DX2 ! ! D33 D(1,2,13,22) -85.0898 estimate D2E/DX2 ! ! D34 D(3,2,13,14) -76.0871 estimate D2E/DX2 ! ! D35 D(3,2,13,18) 160.7303 estimate D2E/DX2 ! ! D36 D(3,2,13,22) 44.7532 estimate D2E/DX2 ! ! D37 D(2,3,4,5) 168.4389 estimate D2E/DX2 ! ! D38 D(2,3,4,6) -71.7673 estimate D2E/DX2 ! ! D39 D(2,3,4,7) 47.2752 estimate D2E/DX2 ! ! D40 D(8,3,4,5) -60.8001 estimate D2E/DX2 ! ! D41 D(8,3,4,6) 58.9937 estimate D2E/DX2 ! ! D42 D(8,3,4,7) 178.0362 estimate D2E/DX2 ! ! D43 D(12,3,4,5) 48.8328 estimate D2E/DX2 ! ! D44 D(12,3,4,6) 168.6266 estimate D2E/DX2 ! ! D45 D(12,3,4,7) -72.3309 estimate D2E/DX2 ! ! D46 D(2,3,8,9) 66.6714 estimate D2E/DX2 ! ! D47 D(2,3,8,10) -176.1568 estimate D2E/DX2 ! ! D48 D(2,3,8,11) -59.3998 estimate D2E/DX2 ! ! D49 D(4,3,8,9) -57.8496 estimate D2E/DX2 ! ! D50 D(4,3,8,10) 59.3222 estimate D2E/DX2 ! ! D51 D(4,3,8,11) 176.0792 estimate D2E/DX2 ! ! D52 D(12,3,8,9) -173.4706 estimate D2E/DX2 ! ! D53 D(12,3,8,10) -56.2988 estimate D2E/DX2 ! ! D54 D(12,3,8,11) 60.4582 estimate D2E/DX2 ! ! D55 D(2,13,14,15) 0.4147 estimate D2E/DX2 ! ! D56 D(2,13,14,16) 123.7281 estimate D2E/DX2 ! ! D57 D(2,13,14,17) -116.8982 estimate D2E/DX2 ! ! D58 D(18,13,14,15) 130.9223 estimate D2E/DX2 ! ! D59 D(18,13,14,16) -105.7643 estimate D2E/DX2 ! ! D60 D(18,13,14,17) 13.6094 estimate D2E/DX2 ! ! D61 D(22,13,14,15) -118.7556 estimate D2E/DX2 ! ! D62 D(22,13,14,16) 4.5577 estimate D2E/DX2 ! ! D63 D(22,13,14,17) 123.9315 estimate D2E/DX2 ! ! D64 D(2,13,18,19) -64.013 estimate D2E/DX2 ! ! D65 D(2,13,18,20) 61.6276 estimate D2E/DX2 ! ! D66 D(2,13,18,21) 179.6747 estimate D2E/DX2 ! ! D67 D(14,13,18,19) 170.7986 estimate D2E/DX2 ! ! D68 D(14,13,18,20) -63.5608 estimate D2E/DX2 ! ! D69 D(14,13,18,21) 54.4863 estimate D2E/DX2 ! ! D70 D(22,13,18,19) 54.7963 estimate D2E/DX2 ! ! D71 D(22,13,18,20) -179.5631 estimate D2E/DX2 ! ! D72 D(22,13,18,21) -61.516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 169 maximum allowed number of steps= 186. 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 1.484561 3 6 0 1.367905 0.000000 2.059895 4 6 0 1.863403 -1.452397 2.253291 5 1 0 2.952986 -1.483013 2.485647 6 1 0 1.321937 -1.940685 3.095929 7 1 0 1.708783 -2.116605 1.379348 8 6 0 1.646424 0.697984 3.415567 9 1 0 1.149578 0.207686 4.280432 10 1 0 2.735168 0.655129 3.651478 11 1 0 1.407375 1.784808 3.425752 12 1 0 2.038643 0.556441 1.363635 13 6 0 -0.858950 1.040300 2.086211 14 6 0 -1.322857 0.603587 3.499476 15 1 0 -0.924147 -0.392026 3.797595 16 1 0 -1.044924 1.352931 4.276380 17 1 0 -2.427280 0.481446 3.569538 18 6 0 -2.129258 1.493800 1.338375 19 1 0 -1.906036 1.984908 0.364102 20 1 0 -2.855600 0.662021 1.197243 21 1 0 -2.668087 2.275508 1.923326 22 1 0 -0.264911 1.983148 2.142221 23 6 0 1.124899 -0.784069 -0.723373 24 1 0 1.072666 -0.609554 -1.823768 25 1 0 2.159384 -0.476242 -0.456149 26 1 0 1.024682 -1.884350 -0.586324 27 6 0 -1.313852 -0.596029 -0.573454 28 1 0 -1.158704 -1.165456 -1.517604 29 1 0 -1.779457 -1.314602 0.140050 30 1 0 -2.062887 0.169551 -0.869836 31 1 0 0.124934 1.055207 -0.346385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.484561 0.000000 3 C 2.472717 1.483972 0.000000 4 C 3.264819 2.484486 1.546731 0.000000 5 H 4.134960 3.452771 2.212030 1.114504 0.000000 6 H 3.885686 2.847856 2.200395 1.114293 1.800619 7 H 3.050009 2.722320 2.249302 1.108538 1.781398 8 C 3.855385 2.631858 1.550033 2.453997 2.707139 9 H 4.436976 3.030108 2.240889 2.715643 3.054832 10 H 4.609081 3.550474 2.198122 2.675176 2.445048 11 H 4.111207 2.989058 2.247813 3.473056 3.735153 12 H 2.514994 2.116676 1.115480 2.204002 2.500861 13 C 2.484410 1.477160 2.458006 3.694950 4.588846 14 C 3.789538 2.484783 3.110773 3.991528 4.864626 15 H 3.928035 2.521479 2.902893 3.358525 4.235991 16 H 4.605400 3.273612 3.544710 4.518972 5.218485 17 H 4.343395 3.235832 4.112693 4.886943 5.829338 18 C 2.925136 2.605100 3.870681 5.045640 6.000571 19 H 2.775861 2.971239 4.187393 5.439923 6.335418 20 H 3.166404 2.945382 4.361242 5.277782 6.324621 21 H 3.999476 3.533998 4.635280 5.877121 6.785216 22 H 2.931240 2.106079 2.570164 4.042898 4.742054 23 C 1.550300 2.599064 2.901791 3.138881 3.758754 24 H 2.201885 3.530894 3.942279 4.237695 4.782217 25 H 2.257835 2.942126 2.680247 2.895091 3.208981 26 H 2.223628 2.981495 3.266658 2.992232 3.649169 27 C 1.552516 2.513341 3.805469 4.338064 5.324542 28 H 2.236964 3.422555 4.532167 4.840983 5.747422 29 H 2.216813 2.588890 3.914060 4.213692 5.284525 30 H 2.245187 3.134874 4.514687 5.272607 6.256933 31 H 1.117610 2.116940 2.906651 4.008574 4.739288 6 7 8 9 10 6 H 0.000000 7 H 1.768402 0.000000 8 C 2.677692 3.474476 0.000000 9 H 2.459319 3.759165 1.111414 0.000000 10 H 3.007342 3.728076 1.114834 1.763487 0.000000 11 H 3.741040 4.415840 1.112850 1.812251 1.757886 12 H 3.122523 2.693368 2.093870 3.069165 2.393556 13 C 3.829108 4.130248 2.856793 3.089018 3.939048 14 C 3.692033 4.591865 2.971966 2.622892 4.061198 15 H 2.817015 3.969182 2.818138 2.212039 3.808998 16 H 4.224145 5.292766 2.900571 2.475367 3.894422 17 H 4.488614 5.352926 4.082360 3.657079 5.166019 18 C 5.176430 5.269464 4.382217 4.589178 5.451280 19 H 5.770006 5.560579 4.856705 5.275692 5.840884 20 H 5.275500 5.346729 5.019011 5.074832 6.105735 21 H 5.922126 6.224433 4.830153 4.940284 5.899772 22 H 4.338676 4.613612 2.631779 3.118492 3.611366 23 C 3.995454 2.556953 4.427108 5.101200 4.878890 24 H 5.102692 3.596638 5.430422 6.159144 5.860176 25 H 3.932324 2.502575 4.078250 4.891081 4.299317 26 H 3.694662 2.094231 4.803139 5.298823 5.228162 27 C 4.713794 3.906649 5.133224 5.502241 5.984147 28 H 5.295210 4.185630 5.973050 6.389907 6.722811 29 H 4.329878 3.787728 5.149385 5.295220 6.049115 30 H 5.624715 4.950841 5.692355 6.070143 6.610552 31 H 4.717808 3.942984 4.073675 4.814107 4.791273 11 12 13 14 15 11 H 0.000000 12 H 2.481876 0.000000 13 C 2.735852 3.025274 0.000000 14 C 2.975715 3.982929 1.550240 0.000000 15 H 3.211365 3.949921 2.232632 1.113145 0.000000 16 H 2.631322 4.315885 2.220172 1.114604 1.813476 17 H 4.052654 4.981577 2.229851 1.113363 1.753389 18 C 4.116989 4.272081 1.542272 2.472472 3.325116 19 H 4.515798 4.312781 2.225833 3.475444 4.289848 20 H 4.939621 4.898209 2.218101 2.766404 3.406370 21 H 4.371209 5.042000 2.196645 2.662558 3.697290 22 H 2.117388 2.819229 1.115787 2.205579 2.969227 23 C 4.888165 2.643388 3.893294 5.074401 4.979100 24 H 5.779487 3.528768 4.662735 5.962145 5.969448 25 H 4.554891 2.095860 4.227746 5.379499 5.254484 26 H 5.450315 3.284497 4.386809 5.328652 5.024312 27 C 5.391392 4.039769 3.155682 4.245929 4.393126 28 H 6.302824 4.635677 4.235882 5.322364 5.376296 29 H 5.527936 4.424461 3.190680 3.895340 3.867859 30 H 5.753594 4.686217 3.308456 4.452742 4.837045 31 H 4.050431 2.614426 2.624076 4.134091 4.513051 16 17 18 19 20 16 H 0.000000 17 H 1.780454 0.000000 18 C 3.134884 2.468151 0.000000 19 H 4.055469 3.578675 1.113653 0.000000 20 H 3.638267 2.417406 1.113259 1.829159 0.000000 21 H 3.003777 2.446766 1.115156 1.759645 1.779241 22 H 2.358014 2.994692 2.088401 2.419711 3.057781 23 C 5.854265 5.713895 4.475380 4.246928 4.650195 24 H 6.748877 6.521323 4.967450 4.515603 5.116120 25 H 6.000858 6.177445 5.049142 4.822625 5.401797 26 H 6.197511 5.897816 5.006365 4.946066 4.972093 27 C 5.233703 4.423241 2.947432 2.809079 2.663652 28 H 6.318660 5.495507 4.021222 3.744879 3.686397 29 H 4.976393 3.925156 3.073347 3.309530 2.486519 30 H 5.377748 4.465210 2.575700 2.200619 2.267980 31 H 4.777778 4.709294 2.848185 2.343922 3.379491 21 22 23 24 25 21 H 0.000000 22 H 2.430771 0.000000 23 C 5.545518 4.219086 0.000000 24 H 6.029721 4.923443 1.115372 0.000000 25 H 6.044710 4.321729 1.111901 1.751888 0.000000 26 H 6.102402 4.905665 1.113303 1.777266 1.813081 27 C 4.039008 3.889386 2.450580 2.694241 3.477281 28 H 5.094946 4.909877 2.447674 2.319865 3.551255 29 H 4.105926 4.144598 3.076077 3.533876 4.070967 30 H 3.550081 3.948966 3.330589 3.368780 4.291359 31 H 3.800222 2.684439 2.127202 2.419150 2.548799 26 27 28 29 30 26 H 0.000000 27 C 2.669959 0.000000 28 H 2.480175 1.113435 0.000000 29 H 2.952190 1.114551 1.776344 0.000000 30 H 3.719136 1.111309 1.737640 1.817392 0.000000 31 H 3.083522 2.201873 2.819720 3.078850 2.417632 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.352706 -0.527443 -0.341440 2 7 0 -0.027455 -0.020745 0.095467 3 6 0 1.089190 -0.914449 -0.300219 4 6 0 1.344407 -1.967270 0.803778 5 1 0 2.029316 -2.771506 0.448499 6 1 0 1.812233 -1.491572 1.696246 7 1 0 0.433947 -2.473427 1.182887 8 6 0 2.487466 -0.325771 -0.617842 9 1 0 2.994616 0.120954 0.264471 10 1 0 3.174033 -1.134226 -0.961180 11 1 0 2.492842 0.409947 -1.452782 12 1 0 0.815401 -1.409231 -1.261742 13 6 0 0.228275 1.387650 -0.269261 14 6 0 1.244510 2.022013 0.714657 15 1 0 1.593274 1.309756 1.495775 16 1 0 2.130672 2.439219 0.182682 17 1 0 0.808735 2.865150 1.296721 18 6 0 -0.956911 2.370758 -0.355502 19 1 0 -1.682282 2.105144 -1.157692 20 1 0 -1.480922 2.486792 0.619841 21 1 0 -0.599151 3.389453 -0.634503 22 1 0 0.628363 1.403360 -1.310734 23 6 0 -1.575881 -2.061595 -0.343216 24 1 0 -2.564894 -2.308559 -0.795893 25 1 0 -0.852477 -2.641321 -0.957161 26 1 0 -1.600650 -2.483408 0.686786 27 6 0 -2.499601 0.026729 0.546159 28 1 0 -3.327305 -0.702997 0.694971 29 1 0 -2.135150 0.283110 1.567760 30 1 0 -3.022777 0.904086 0.108507 31 1 0 -1.508130 -0.219243 -1.404411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3152866 1.2501321 0.7395206 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 614.8071133369 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.18D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.312338692 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0112 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31423 -10.21552 -10.21313 -10.21196 -10.17771 Alpha occ. eigenvalues -- -10.17697 -10.17657 -10.16917 -10.16895 -10.16781 Alpha occ. eigenvalues -- -0.90856 -0.77522 -0.77382 -0.72102 -0.67504 Alpha occ. eigenvalues -- -0.67274 -0.65940 -0.58538 -0.58400 -0.53376 Alpha occ. eigenvalues -- -0.47349 -0.47006 -0.45813 -0.42680 -0.42189 Alpha occ. eigenvalues -- -0.40462 -0.39363 -0.39149 -0.38105 -0.37121 Alpha occ. eigenvalues -- -0.36911 -0.36385 -0.35258 -0.35090 -0.34665 Alpha occ. eigenvalues -- -0.33245 -0.33080 -0.31441 -0.30805 -0.30480 Alpha occ. eigenvalues -- -0.19580 Alpha virt. eigenvalues -- 0.08387 0.10088 0.10280 0.10942 0.11565 Alpha virt. eigenvalues -- 0.12122 0.13379 0.14371 0.14956 0.15427 Alpha virt. eigenvalues -- 0.15593 0.17023 0.18011 0.18188 0.18731 Alpha virt. eigenvalues -- 0.19498 0.19781 0.20985 0.21152 0.22522 Alpha virt. eigenvalues -- 0.22791 0.23502 0.24366 0.24650 0.25923 Alpha virt. eigenvalues -- 0.26591 0.26968 0.28544 0.32457 0.35334 Alpha virt. eigenvalues -- 0.50441 0.51168 0.51501 0.53006 0.54351 Alpha virt. eigenvalues -- 0.54991 0.57061 0.59435 0.59712 0.60058 Alpha virt. eigenvalues -- 0.61386 0.63109 0.64738 0.66230 0.68855 Alpha virt. eigenvalues -- 0.69115 0.71424 0.74583 0.75033 0.76505 Alpha virt. eigenvalues -- 0.78457 0.79910 0.81242 0.83776 0.83992 Alpha virt. eigenvalues -- 0.85344 0.86451 0.87129 0.87821 0.88324 Alpha virt. eigenvalues -- 0.89216 0.89536 0.90245 0.90813 0.91519 Alpha virt. eigenvalues -- 0.92038 0.93528 0.94136 0.95151 0.95705 Alpha virt. eigenvalues -- 0.96162 0.97239 0.98171 0.98589 0.99866 Alpha virt. eigenvalues -- 1.00495 1.02520 1.05291 1.06921 1.12299 Alpha virt. eigenvalues -- 1.13093 1.16670 1.22734 1.27656 1.32438 Alpha virt. eigenvalues -- 1.39624 1.39991 1.43955 1.45719 1.53855 Alpha virt. eigenvalues -- 1.56215 1.57887 1.62849 1.67067 1.73057 Alpha virt. eigenvalues -- 1.74421 1.75793 1.79127 1.80314 1.81482 Alpha virt. eigenvalues -- 1.83687 1.84421 1.87697 1.91993 1.93355 Alpha virt. eigenvalues -- 1.96257 1.98765 2.01076 2.02287 2.03884 Alpha virt. eigenvalues -- 2.05200 2.05914 2.08380 2.09755 2.11075 Alpha virt. eigenvalues -- 2.12560 2.14440 2.18947 2.23149 2.25519 Alpha virt. eigenvalues -- 2.25636 2.27828 2.28208 2.31444 2.32314 Alpha virt. eigenvalues -- 2.34312 2.39080 2.41344 2.42975 2.48403 Alpha virt. eigenvalues -- 2.49541 2.50818 2.51715 2.58408 2.59635 Alpha virt. eigenvalues -- 2.61073 2.74714 2.83195 2.84828 2.91661 Alpha virt. eigenvalues -- 2.92470 4.05420 4.18315 4.19353 4.25031 Alpha virt. eigenvalues -- 4.27052 4.29883 4.35954 4.55724 4.56184 Alpha virt. eigenvalues -- 4.64634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.764736 0.315904 -0.030959 -0.002787 -0.000148 0.000190 2 N 0.315904 6.955101 0.282975 -0.060032 0.004682 0.000822 3 C -0.030959 0.282975 4.794823 0.375027 -0.027491 -0.032298 4 C -0.002787 -0.060032 0.375027 5.177101 0.342347 0.364815 5 H -0.000148 0.004682 -0.027491 0.342347 0.610877 -0.028151 6 H 0.000190 0.000822 -0.032298 0.364815 -0.028151 0.581479 7 H -0.000173 -0.001093 -0.028084 0.365925 -0.029631 -0.030887 8 C 0.003838 -0.031769 0.366337 -0.062667 -0.002787 -0.007770 9 H -0.000081 -0.000618 -0.029406 -0.007920 0.000410 0.005791 10 H -0.000079 0.002636 -0.024317 -0.003460 0.002617 -0.000092 11 H 0.000022 -0.002394 -0.027685 0.005408 -0.000047 0.000083 12 H -0.010965 -0.052478 0.361521 -0.059467 0.001594 0.005432 13 C -0.036537 0.312722 -0.034376 0.004658 -0.000158 -0.000184 14 C 0.005646 -0.066009 -0.001252 0.000024 -0.000029 -0.000305 15 H 0.000209 0.002734 0.000031 -0.000537 0.000054 0.001870 16 H -0.000149 0.003698 -0.000443 -0.000034 0.000003 0.000015 17 H -0.000170 0.002829 -0.000116 0.000015 0.000000 0.000003 18 C -0.006171 -0.037009 0.004977 -0.000162 0.000002 -0.000008 19 H 0.003050 -0.002775 -0.000026 -0.000003 0.000000 0.000000 20 H -0.002422 0.000524 -0.000149 0.000004 0.000000 0.000001 21 H 0.000111 0.002809 -0.000110 0.000002 0.000000 0.000000 22 H -0.005805 -0.056850 -0.014031 -0.000270 0.000048 0.000069 23 C 0.371906 -0.039176 -0.005978 -0.002264 -0.000218 -0.000070 24 H -0.022484 0.002692 0.000157 0.000424 -0.000012 -0.000008 25 H -0.028958 -0.003169 0.001093 -0.001847 0.000316 0.000090 26 H -0.031839 0.001288 -0.001436 -0.003784 0.000308 0.000218 27 C 0.354655 -0.064237 0.005637 -0.000137 -0.000005 -0.000001 28 H -0.033220 0.003263 -0.000162 -0.000001 0.000000 0.000001 29 H -0.029470 0.006006 -0.000212 0.000029 0.000004 0.000021 30 H -0.025655 0.002146 -0.000095 -0.000003 0.000000 0.000000 31 H 0.353191 -0.059035 -0.007294 -0.000503 0.000058 0.000024 7 8 9 10 11 12 1 C -0.000173 0.003838 -0.000081 -0.000079 0.000022 -0.010965 2 N -0.001093 -0.031769 -0.000618 0.002636 -0.002394 -0.052478 3 C -0.028084 0.366337 -0.029406 -0.024317 -0.027685 0.361521 4 C 0.365925 -0.062667 -0.007920 -0.003460 0.005408 -0.059467 5 H -0.029631 -0.002787 0.000410 0.002617 -0.000047 0.001594 6 H -0.030887 -0.007770 0.005791 -0.000092 0.000083 0.005432 7 H 0.569681 0.004966 -0.000002 0.000063 -0.000184 -0.001822 8 C 0.004966 5.170385 0.366553 0.364183 0.362809 -0.052213 9 H -0.000002 0.366553 0.571166 -0.032816 -0.029077 0.005875 10 H 0.000063 0.364183 -0.032816 0.584846 -0.032557 -0.004589 11 H -0.000184 0.362809 -0.029077 -0.032557 0.580574 -0.002698 12 H -0.001822 -0.052213 0.005875 -0.004589 -0.002698 0.681629 13 C 0.000046 -0.009453 -0.002240 0.000387 0.000439 -0.002902 14 C -0.000004 -0.003423 -0.001786 0.000383 -0.001496 -0.000670 15 H 0.000000 -0.003994 0.002862 0.000109 -0.000192 0.000185 16 H -0.000001 -0.001216 0.001633 0.000014 0.000826 0.000103 17 H 0.000000 0.000331 0.000251 -0.000010 0.000039 0.000012 18 C 0.000002 0.000341 0.000003 -0.000004 -0.000071 -0.000273 19 H 0.000000 0.000009 -0.000002 0.000000 -0.000003 -0.000001 20 H 0.000000 -0.000010 0.000002 0.000000 0.000000 0.000017 21 H 0.000000 -0.000003 0.000002 0.000000 0.000013 0.000006 22 H 0.000002 -0.002246 0.000745 -0.000057 0.003328 0.007017 23 C 0.001615 0.000340 -0.000013 0.000001 0.000011 -0.005173 24 H 0.000147 -0.000003 0.000000 0.000000 0.000000 -0.000047 25 H -0.001103 -0.000074 0.000003 0.000015 -0.000001 0.004539 26 H 0.004501 -0.000021 0.000002 0.000000 0.000000 0.001076 27 C -0.000252 -0.000145 0.000002 0.000002 -0.000002 -0.000203 28 H 0.000019 0.000002 0.000000 0.000000 0.000000 0.000029 29 H 0.000039 -0.000009 0.000002 0.000000 0.000000 0.000097 30 H 0.000002 0.000003 0.000000 0.000000 0.000000 0.000005 31 H 0.000072 -0.000168 0.000014 0.000001 -0.000019 0.010760 13 14 15 16 17 18 1 C -0.036537 0.005646 0.000209 -0.000149 -0.000170 -0.006171 2 N 0.312722 -0.066009 0.002734 0.003698 0.002829 -0.037009 3 C -0.034376 -0.001252 0.000031 -0.000443 -0.000116 0.004977 4 C 0.004658 0.000024 -0.000537 -0.000034 0.000015 -0.000162 5 H -0.000158 -0.000029 0.000054 0.000003 0.000000 0.000002 6 H -0.000184 -0.000305 0.001870 0.000015 0.000003 -0.000008 7 H 0.000046 -0.000004 0.000000 -0.000001 0.000000 0.000002 8 C -0.009453 -0.003423 -0.003994 -0.001216 0.000331 0.000341 9 H -0.002240 -0.001786 0.002862 0.001633 0.000251 0.000003 10 H 0.000387 0.000383 0.000109 0.000014 -0.000010 -0.000004 11 H 0.000439 -0.001496 -0.000192 0.000826 0.000039 -0.000071 12 H -0.002902 -0.000670 0.000185 0.000103 0.000012 -0.000273 13 C 4.759663 0.352654 -0.030816 -0.025008 -0.035470 0.372453 14 C 0.352654 5.217310 0.362183 0.352243 0.361948 -0.048095 15 H -0.030816 0.362183 0.557557 -0.025777 -0.029331 0.002485 16 H -0.025008 0.352243 -0.025777 0.588315 -0.030317 0.002476 17 H -0.035470 0.361948 -0.029331 -0.030317 0.591263 -0.011538 18 C 0.372453 -0.048095 0.002485 0.002476 -0.011538 5.173406 19 H -0.030176 0.005952 -0.000196 -0.000257 0.000533 0.364841 20 H -0.029316 -0.008264 0.000471 0.000120 0.005479 0.361054 21 H -0.023609 -0.005728 0.000177 0.000764 0.000416 0.363163 22 H 0.360954 -0.062121 0.004048 -0.003925 0.005374 -0.059437 23 C 0.004597 -0.000159 -0.000023 0.000002 0.000001 0.000245 24 H -0.000100 0.000002 0.000000 0.000000 0.000000 -0.000003 25 H -0.000014 -0.000002 -0.000001 0.000000 0.000000 0.000008 26 H -0.000081 -0.000001 0.000005 0.000000 0.000000 -0.000017 27 C -0.002625 0.000129 -0.000087 -0.000007 -0.000078 -0.003690 28 H -0.000020 0.000005 0.000001 0.000000 0.000000 0.000279 29 H -0.000001 -0.000231 0.000111 0.000007 0.000093 -0.002506 30 H -0.000778 -0.000014 -0.000002 0.000000 0.000011 -0.001480 31 H -0.009894 -0.000310 0.000058 0.000027 0.000029 -0.002519 19 20 21 22 23 24 1 C 0.003050 -0.002422 0.000111 -0.005805 0.371906 -0.022484 2 N -0.002775 0.000524 0.002809 -0.056850 -0.039176 0.002692 3 C -0.000026 -0.000149 -0.000110 -0.014031 -0.005978 0.000157 4 C -0.000003 0.000004 0.000002 -0.000270 -0.002264 0.000424 5 H 0.000000 0.000000 0.000000 0.000048 -0.000218 -0.000012 6 H 0.000000 0.000001 0.000000 0.000069 -0.000070 -0.000008 7 H 0.000000 0.000000 0.000000 0.000002 0.001615 0.000147 8 C 0.000009 -0.000010 -0.000003 -0.002246 0.000340 -0.000003 9 H -0.000002 0.000002 0.000002 0.000745 -0.000013 0.000000 10 H 0.000000 0.000000 0.000000 -0.000057 0.000001 0.000000 11 H -0.000003 0.000000 0.000013 0.003328 0.000011 0.000000 12 H -0.000001 0.000017 0.000006 0.007017 -0.005173 -0.000047 13 C -0.030176 -0.029316 -0.023609 0.360954 0.004597 -0.000100 14 C 0.005952 -0.008264 -0.005728 -0.062121 -0.000159 0.000002 15 H -0.000196 0.000471 0.000177 0.004048 -0.000023 0.000000 16 H -0.000257 0.000120 0.000764 -0.003925 0.000002 0.000000 17 H 0.000533 0.005479 0.000416 0.005374 0.000001 0.000000 18 C 0.364841 0.361054 0.363163 -0.059437 0.000245 -0.000003 19 H 0.587202 -0.029303 -0.034755 -0.004024 -0.000064 0.000006 20 H -0.029303 0.573351 -0.031315 0.006772 -0.000027 0.000001 21 H -0.034755 -0.031315 0.586398 -0.002691 -0.000001 0.000000 22 H -0.004024 0.006772 -0.002691 0.705600 -0.000300 0.000008 23 C -0.000064 -0.000027 -0.000001 -0.000300 5.174949 0.362467 24 H 0.000006 0.000001 0.000000 0.000008 0.362467 0.586464 25 H 0.000002 -0.000001 0.000000 0.000000 0.362266 -0.034514 26 H 0.000002 0.000006 0.000000 0.000021 0.361169 -0.031135 27 C -0.005082 -0.002996 0.000565 -0.000882 -0.048218 -0.006796 28 H 0.000150 0.000311 -0.000014 0.000022 -0.011344 0.002491 29 H -0.000077 0.003054 0.000020 0.000196 -0.001154 0.000160 30 H 0.001764 0.000551 0.000275 0.000111 0.004446 0.000133 31 H 0.002290 0.001001 -0.000028 0.010967 -0.057127 -0.003161 25 26 27 28 29 30 1 C -0.028958 -0.031839 0.354655 -0.033220 -0.029470 -0.025655 2 N -0.003169 0.001288 -0.064237 0.003263 0.006006 0.002146 3 C 0.001093 -0.001436 0.005637 -0.000162 -0.000212 -0.000095 4 C -0.001847 -0.003784 -0.000137 -0.000001 0.000029 -0.000003 5 H 0.000316 0.000308 -0.000005 0.000000 0.000004 0.000000 6 H 0.000090 0.000218 -0.000001 0.000001 0.000021 0.000000 7 H -0.001103 0.004501 -0.000252 0.000019 0.000039 0.000002 8 C -0.000074 -0.000021 -0.000145 0.000002 -0.000009 0.000003 9 H 0.000003 0.000002 0.000002 0.000000 0.000002 0.000000 10 H 0.000015 0.000000 0.000002 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 12 H 0.004539 0.001076 -0.000203 0.000029 0.000097 0.000005 13 C -0.000014 -0.000081 -0.002625 -0.000020 -0.000001 -0.000778 14 C -0.000002 -0.000001 0.000129 0.000005 -0.000231 -0.000014 15 H -0.000001 0.000005 -0.000087 0.000001 0.000111 -0.000002 16 H 0.000000 0.000000 -0.000007 0.000000 0.000007 0.000000 17 H 0.000000 0.000000 -0.000078 0.000000 0.000093 0.000011 18 C 0.000008 -0.000017 -0.003690 0.000279 -0.002506 -0.001480 19 H 0.000002 0.000002 -0.005082 0.000150 -0.000077 0.001764 20 H -0.000001 0.000006 -0.002996 0.000311 0.003054 0.000551 21 H 0.000000 0.000000 0.000565 -0.000014 0.000020 0.000275 22 H 0.000000 0.000021 -0.000882 0.000022 0.000196 0.000111 23 C 0.362266 0.361169 -0.048218 -0.011344 -0.001154 0.004446 24 H -0.034514 -0.031135 -0.006796 0.002491 0.000160 0.000133 25 H 0.583197 -0.030069 0.005960 0.000575 -0.000212 -0.000222 26 H -0.030069 0.576276 -0.009181 0.002419 0.002365 0.000085 27 C 0.005960 -0.009181 5.221889 0.357228 0.355676 0.360835 28 H 0.000575 0.002419 0.357228 0.599462 -0.026353 -0.035559 29 H -0.000212 0.002365 0.355676 -0.026353 0.558502 -0.025685 30 H -0.000222 0.000085 0.360835 -0.035559 -0.025685 0.582224 31 H -0.002416 0.006573 -0.059390 0.004611 0.005668 -0.005886 31 1 C 0.353191 2 N -0.059035 3 C -0.007294 4 C -0.000503 5 H 0.000058 6 H 0.000024 7 H 0.000072 8 C -0.000168 9 H 0.000014 10 H 0.000001 11 H -0.000019 12 H 0.010760 13 C -0.009894 14 C -0.000310 15 H 0.000058 16 H 0.000027 17 H 0.000029 18 C -0.002519 19 H 0.002290 20 H 0.001001 21 H -0.000028 22 H 0.010967 23 C -0.057127 24 H -0.003161 25 H -0.002416 26 H 0.006573 27 C -0.059390 28 H 0.004611 29 H 0.005668 30 H -0.005886 31 H 0.708337 Mulliken charges: 1 1 C 0.094617 2 N -0.426189 3 C 0.073341 4 C -0.429898 5 H 0.125359 6 H 0.138849 7 H 0.146156 8 C -0.462124 9 H 0.148646 10 H 0.142726 11 H 0.142874 12 H 0.113606 13 C 0.105188 14 C -0.458577 15 H 0.155804 16 H 0.136888 17 H 0.138405 18 C -0.472752 19 H 0.140943 20 H 0.151083 21 H 0.143533 22 H 0.107360 23 C -0.472706 24 H 0.143109 25 H 0.144539 26 H 0.151251 27 C -0.458562 28 H 0.135807 29 H 0.153862 30 H 0.142790 31 H 0.104070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198687 2 N -0.426189 3 C 0.186947 4 C -0.019534 8 C -0.027878 13 C 0.212548 14 C -0.027479 18 C -0.037193 23 C -0.033807 27 C -0.026102 Electronic spatial extent (au): = 1795.0764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0329 Y= 0.0480 Z= -0.6819 Tot= 0.6844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4751 YY= -66.7233 ZZ= -67.7675 XY= 0.2004 XZ= -0.0797 YZ= 0.1762 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5136 YY= 0.2654 ZZ= -0.7789 XY= 0.2004 XZ= -0.0797 YZ= 0.1762 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5848 YYY= 2.2970 ZZZ= 0.8981 XYY= -0.9394 XXY= -2.4851 XXZ= -0.9368 XZZ= 0.1942 YZZ= 0.4377 YYZ= -0.9262 XYZ= 0.4949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1150.5812 YYYY= -1092.1442 ZZZZ= -254.9037 XXXY= 2.2768 XXXZ= 2.1141 YYYX= 0.4460 YYYZ= 0.9733 ZZZX= -0.1297 ZZZY= 0.5314 XXYY= -372.1432 XXZZ= -232.7500 YYZZ= -222.9013 XXYZ= 1.2973 YYXZ= -5.0549 ZZXY= 0.4296 N-N= 6.148071133369D+02 E-N=-2.177767913810D+03 KE= 4.057578300017D+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 0.001480450 0.002921021 -0.015890290 2 7 -0.004936902 -0.006310141 -0.000213431 3 6 0.019200501 -0.002603516 0.002326717 4 6 0.005099577 -0.014799260 -0.002521625 5 1 -0.010376536 0.001950917 -0.000942711 6 1 0.004725109 0.007507893 -0.006871217 7 1 0.000475531 0.009594787 0.006829103 8 6 0.000617885 0.011021978 0.014271692 9 1 0.002570230 0.006104450 -0.010099862 10 1 -0.009748667 -0.003020613 -0.008551290 11 1 -0.001522588 -0.011846205 -0.000184483 12 1 -0.002557333 -0.007626999 0.002228891 13 6 -0.005620757 0.015260375 0.005267082 14 6 -0.004886921 -0.005359596 0.019230713 15 1 -0.000113999 0.013202006 -0.004708204 16 1 -0.002153642 -0.009223144 -0.007400410 17 1 0.009090186 0.003517582 -0.004858485 18 6 -0.010616808 0.003591342 -0.012266988 19 1 -0.002852726 -0.009126427 0.008031050 20 1 0.008421565 0.009342094 -0.000838687 21 1 0.010019845 -0.009058906 -0.000390267 22 1 -0.003030102 -0.005555476 0.005033348 23 6 0.016117112 -0.005283944 -0.004389507 24 1 -0.005876581 0.001103610 0.012506596 25 1 -0.010579615 -0.004752709 0.001879888 26 1 0.001617054 0.011499165 0.000480946 27 6 -0.018733921 -0.004068434 -0.010690969 28 1 0.005316127 0.004436774 0.009902781 29 1 0.005615278 0.010700876 -0.005629398 30 1 0.006427175 -0.007606980 0.008744014 31 1 -0.003186530 -0.005512519 -0.000284998 ------------------------------------------------------------------- Cartesian Forces: Max 0.019230713 RMS 0.008035624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013107549 RMS 0.004968971 Search for a local minimum. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00573 0.00581 0.00671 0.02066 Eigenvalues --- 0.03512 0.03513 0.03699 0.04749 0.04805 Eigenvalues --- 0.04967 0.04983 0.05008 0.05016 0.05035 Eigenvalues --- 0.05069 0.05196 0.05236 0.05256 0.05357 Eigenvalues --- 0.05390 0.05428 0.05477 0.05479 0.05485 Eigenvalues --- 0.05531 0.15748 0.15841 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16161 0.18046 0.18370 0.19052 Eigenvalues --- 0.19284 0.19353 0.27438 0.27626 0.27631 Eigenvalues --- 0.27648 0.27931 0.28319 0.31807 0.31995 Eigenvalues --- 0.32027 0.32038 0.32060 0.32094 0.32117 Eigenvalues --- 0.32123 0.32128 0.32150 0.32216 0.32239 Eigenvalues --- 0.32247 0.32253 0.32257 0.32269 0.32300 Eigenvalues --- 0.32400 0.32451 0.32462 0.32755 0.34053 Eigenvalues --- 0.34119 0.34897 RFO step: Lambda=-1.66442510D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07383607 RMS(Int)= 0.00166733 Iteration 2 RMS(Cart)= 0.00242133 RMS(Int)= 0.00013178 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00013176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80541 0.00338 0.00000 0.00948 0.00948 2.81489 R2 2.92964 -0.00526 0.00000 -0.01797 -0.01797 2.91168 R3 2.93383 -0.00103 0.00000 -0.00355 -0.00355 2.93028 R4 2.11198 -0.00547 0.00000 -0.01634 -0.01634 2.09564 R5 2.80430 0.00645 0.00000 0.01802 0.01802 2.82232 R6 2.79143 0.00854 0.00000 0.02337 0.02337 2.81480 R7 2.92290 -0.00445 0.00000 -0.01504 -0.01504 2.90786 R8 2.92914 -0.00443 0.00000 -0.01510 -0.01510 2.91403 R9 2.10795 -0.00674 0.00000 -0.01999 -0.01999 2.08796 R10 2.10611 -0.01040 0.00000 -0.03077 -0.03077 2.07534 R11 2.10571 -0.01078 0.00000 -0.03188 -0.03188 2.07382 R12 2.09483 -0.01120 0.00000 -0.03253 -0.03253 2.06230 R13 2.10027 -0.01170 0.00000 -0.03429 -0.03429 2.06598 R14 2.10673 -0.01121 0.00000 -0.03322 -0.03322 2.07351 R15 2.10298 -0.01125 0.00000 -0.03312 -0.03312 2.06986 R16 2.92953 0.00089 0.00000 0.00303 0.00303 2.93256 R17 2.91447 -0.00299 0.00000 -0.00998 -0.00998 2.90449 R18 2.10853 -0.00606 0.00000 -0.01799 -0.01799 2.09054 R19 2.10354 -0.01311 0.00000 -0.03863 -0.03863 2.06491 R20 2.10630 -0.01190 0.00000 -0.03522 -0.03522 2.07108 R21 2.10395 -0.00971 0.00000 -0.02863 -0.02863 2.07533 R22 2.10450 -0.01162 0.00000 -0.03430 -0.03430 2.07019 R23 2.10375 -0.01237 0.00000 -0.03647 -0.03647 2.06729 R24 2.10734 -0.01140 0.00000 -0.03379 -0.03379 2.07355 R25 2.10775 -0.01189 0.00000 -0.03528 -0.03528 2.07247 R26 2.10119 -0.01071 0.00000 -0.03143 -0.03143 2.06976 R27 2.10384 -0.01145 0.00000 -0.03377 -0.03377 2.07006 R28 2.10409 -0.00993 0.00000 -0.02928 -0.02928 2.07481 R29 2.10620 -0.01285 0.00000 -0.03804 -0.03804 2.06815 R30 2.10007 -0.01190 0.00000 -0.03487 -0.03487 2.06520 A1 2.05624 -0.00787 0.00000 -0.04651 -0.04645 2.00980 A2 1.94913 -0.00033 0.00000 -0.00085 -0.00053 1.94860 A3 1.88592 0.00328 0.00000 0.01889 0.01886 1.90478 A4 1.82094 0.00727 0.00000 0.03281 0.03273 1.85367 A5 1.82532 0.00030 0.00000 0.00565 0.00571 1.83103 A6 1.92048 -0.00269 0.00000 -0.00950 -0.00970 1.91077 A7 1.96893 -0.00415 0.00000 -0.02285 -0.02284 1.94609 A8 1.99029 0.00151 0.00000 0.00571 0.00573 1.99603 A9 1.95854 0.00236 0.00000 0.00967 0.00966 1.96819 A10 1.92173 0.00082 0.00000 0.00697 0.00726 1.92898 A11 2.09985 -0.00682 0.00000 -0.03448 -0.03461 2.06524 A12 1.88839 0.00187 0.00000 0.00404 0.00406 1.89245 A13 1.82959 0.00604 0.00000 0.03289 0.03305 1.86265 A14 1.93246 -0.00362 0.00000 -0.02771 -0.02796 1.90450 A15 1.78569 0.00145 0.00000 0.01620 0.01644 1.80212 A16 1.94449 -0.00085 0.00000 -0.00557 -0.00564 1.93884 A17 1.92876 -0.00291 0.00000 -0.01773 -0.01786 1.91090 A18 2.00355 -0.00389 0.00000 -0.01998 -0.02005 1.98350 A19 1.88112 0.00140 0.00000 0.00393 0.00382 1.88494 A20 1.85904 0.00300 0.00000 0.01924 0.01922 1.87826 A21 1.83987 0.00393 0.00000 0.02375 0.02362 1.86349 A22 1.98407 0.00010 0.00000 -0.00146 -0.00151 1.98256 A23 1.92117 -0.00923 0.00000 -0.04881 -0.04889 1.87228 A24 1.99235 -0.00027 0.00000 -0.00296 -0.00302 1.98933 A25 1.82859 0.00526 0.00000 0.03237 0.03230 1.86089 A26 1.90464 -0.00066 0.00000 -0.00913 -0.00917 1.89548 A27 1.81871 0.00564 0.00000 0.03572 0.03565 1.85437 A28 1.92509 0.00144 0.00000 0.00583 0.00589 1.93098 A29 2.08121 -0.00617 0.00000 -0.03419 -0.03411 2.04709 A30 1.88175 0.00220 0.00000 0.01764 0.01781 1.89956 A31 1.85293 0.00399 0.00000 0.01655 0.01654 1.86947 A32 1.93008 -0.00327 0.00000 -0.02379 -0.02391 1.90616 A33 1.78685 0.00155 0.00000 0.01644 0.01669 1.80354 A34 1.97027 -0.00375 0.00000 -0.02266 -0.02276 1.94751 A35 1.95134 0.00290 0.00000 0.01426 0.01434 1.96568 A36 1.96613 -0.00590 0.00000 -0.02982 -0.02986 1.93627 A37 1.90215 -0.00044 0.00000 -0.00868 -0.00866 1.89349 A38 1.81351 0.00574 0.00000 0.03647 0.03626 1.84976 A39 1.85172 0.00196 0.00000 0.01370 0.01383 1.86555 A40 1.97010 0.00167 0.00000 0.01066 0.01074 1.98084 A41 1.95969 0.00234 0.00000 0.01037 0.01035 1.97004 A42 1.92811 -0.01031 0.00000 -0.05672 -0.05663 1.87148 A43 1.92768 -0.00281 0.00000 -0.01865 -0.01867 1.90901 A44 1.81999 0.00539 0.00000 0.03617 0.03636 1.85635 A45 1.84938 0.00385 0.00000 0.01939 0.01937 1.86874 A46 1.92541 -0.00894 0.00000 -0.04718 -0.04727 1.87814 A47 2.00747 -0.00080 0.00000 -0.00374 -0.00375 2.00372 A48 1.95744 0.00048 0.00000 -0.00152 -0.00164 1.95580 A49 1.81044 0.00648 0.00000 0.04457 0.04460 1.85504 A50 1.84613 0.00411 0.00000 0.02142 0.02121 1.86734 A51 1.90474 -0.00056 0.00000 -0.00847 -0.00850 1.89624 A52 1.97320 -0.00771 0.00000 -0.03654 -0.03671 1.93649 A53 1.94398 -0.00249 0.00000 -0.02330 -0.02370 1.92028 A54 1.98715 0.00078 0.00000 0.00652 0.00653 1.99369 A55 1.84557 0.00485 0.00000 0.02366 0.02307 1.86865 A56 1.79270 0.00617 0.00000 0.05166 0.05187 1.84457 A57 1.91061 -0.00067 0.00000 -0.01573 -0.01591 1.89470 D1 0.60872 -0.00385 0.00000 -0.07008 -0.07025 0.53847 D2 2.86972 -0.00295 0.00000 -0.07223 -0.07238 2.79733 D3 2.71571 -0.00027 0.00000 -0.06190 -0.06181 2.65390 D4 -1.30648 0.00064 0.00000 -0.06405 -0.06394 -1.37042 D5 -1.45295 -0.00164 0.00000 -0.06173 -0.06167 -1.51462 D6 0.80805 -0.00074 0.00000 -0.06388 -0.06380 0.74425 D7 -3.03306 -0.00023 0.00000 0.00028 0.00017 -3.03288 D8 -0.99312 0.00121 0.00000 0.02142 0.02124 -0.97188 D9 1.19710 0.00018 0.00000 0.00528 0.00507 1.20217 D10 1.07790 -0.00043 0.00000 0.00590 0.00616 1.08406 D11 3.11784 0.00100 0.00000 0.02704 0.02723 -3.13812 D12 -0.97512 -0.00003 0.00000 0.01091 0.01106 -0.96407 D13 -0.93943 -0.00055 0.00000 0.00067 0.00070 -0.93873 D14 1.10051 0.00088 0.00000 0.02181 0.02176 1.12227 D15 -2.99246 -0.00015 0.00000 0.00567 0.00559 -2.98686 D16 -2.53664 0.00350 0.00000 0.02964 0.02941 -2.50723 D17 -0.46138 0.00271 0.00000 0.01871 0.01880 -0.44258 D18 1.70927 0.00042 0.00000 -0.01605 -0.01597 1.69330 D19 -0.29736 -0.00141 0.00000 -0.00589 -0.00607 -0.30343 D20 1.77789 -0.00220 0.00000 -0.01682 -0.01668 1.76121 D21 -2.33464 -0.00449 0.00000 -0.05158 -0.05145 -2.38609 D22 1.65221 0.00140 0.00000 0.01280 0.01257 1.66478 D23 -2.55572 0.00061 0.00000 0.00186 0.00196 -2.55376 D24 -0.38507 -0.00169 0.00000 -0.03289 -0.03281 -0.41788 D25 -1.56127 0.00135 0.00000 -0.03390 -0.03389 -1.59516 D26 2.59285 -0.00247 0.00000 -0.05907 -0.05898 2.53387 D27 0.55283 -0.00141 0.00000 -0.06110 -0.06122 0.49161 D28 2.44476 0.00082 0.00000 -0.03018 -0.03015 2.41460 D29 0.31569 -0.00300 0.00000 -0.05534 -0.05524 0.26045 D30 -1.72433 -0.00195 0.00000 -0.05738 -0.05748 -1.78181 D31 2.68903 0.00103 0.00000 -0.04445 -0.04442 2.64460 D32 0.53908 -0.00089 0.00000 -0.04534 -0.04538 0.49370 D33 -1.48510 -0.00074 0.00000 -0.05904 -0.05901 -1.54411 D34 -1.32797 -0.00132 0.00000 -0.06282 -0.06280 -1.39077 D35 2.80527 -0.00324 0.00000 -0.06371 -0.06376 2.74151 D36 0.78109 -0.00309 0.00000 -0.07742 -0.07739 0.70370 D37 2.93981 0.00191 0.00000 0.01316 0.01305 2.95286 D38 -1.25257 0.00117 0.00000 0.00264 0.00256 -1.25002 D39 0.82511 0.00147 0.00000 0.00672 0.00666 0.83177 D40 -1.06116 -0.00180 0.00000 -0.00210 -0.00187 -1.06303 D41 1.02963 -0.00254 0.00000 -0.01261 -0.01236 1.01728 D42 3.10732 -0.00224 0.00000 -0.00854 -0.00825 3.09906 D43 0.85229 0.00136 0.00000 0.02128 0.02108 0.87337 D44 2.94309 0.00062 0.00000 0.01077 0.01059 2.95368 D45 -1.26241 0.00092 0.00000 0.01484 0.01470 -1.24772 D46 1.16363 0.00040 0.00000 0.00995 0.00987 1.17350 D47 -3.07452 0.00083 0.00000 0.01671 0.01664 -3.05787 D48 -1.03672 0.00147 0.00000 0.02657 0.02651 -1.01021 D49 -1.00967 -0.00118 0.00000 -0.00395 -0.00369 -1.01336 D50 1.03537 -0.00075 0.00000 0.00282 0.00309 1.03845 D51 3.07316 -0.00011 0.00000 0.01268 0.01296 3.08612 D52 -3.02763 -0.00001 0.00000 0.00790 0.00769 -3.01995 D53 -0.98260 0.00042 0.00000 0.01466 0.01446 -0.96814 D54 1.05519 0.00106 0.00000 0.02452 0.02433 1.07953 D55 0.00724 0.00272 0.00000 0.03526 0.03530 0.04254 D56 2.15946 0.00153 0.00000 0.01759 0.01760 2.17707 D57 -2.04026 0.00200 0.00000 0.02457 0.02447 -2.01579 D58 2.28503 -0.00120 0.00000 0.00791 0.00804 2.29306 D59 -1.84594 -0.00239 0.00000 -0.00976 -0.00966 -1.85560 D60 0.23753 -0.00193 0.00000 -0.00277 -0.00280 0.23473 D61 -2.07268 0.00114 0.00000 0.02470 0.02471 -2.04797 D62 0.07955 -0.00005 0.00000 0.00704 0.00701 0.08656 D63 2.16301 0.00042 0.00000 0.01402 0.01387 2.17688 D64 -1.11724 0.00093 0.00000 0.01638 0.01633 -1.10091 D65 1.07561 0.00039 0.00000 0.00819 0.00820 1.08380 D66 3.13591 -0.00011 0.00000 0.00159 0.00165 3.13757 D67 2.98100 0.00004 0.00000 0.01931 0.01934 3.00034 D68 -1.10934 -0.00051 0.00000 0.01112 0.01121 -1.09814 D69 0.95096 -0.00101 0.00000 0.00452 0.00467 0.95563 D70 0.95638 0.00147 0.00000 0.03227 0.03212 0.98849 D71 -3.13397 0.00092 0.00000 0.02408 0.02399 -3.10998 D72 -1.07366 0.00043 0.00000 0.01748 0.01744 -1.05621 Item Value Threshold Converged? Maximum Force 0.013108 0.000450 NO RMS Force 0.004969 0.000300 NO Maximum Displacement 0.248230 0.001800 NO RMS Displacement 0.073969 0.001200 NO Predicted change in Energy=-9.471340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031803 0.003797 0.004122 2 7 0 -0.020920 -0.010832 1.493586 3 6 0 1.372457 -0.036165 2.030637 4 6 0 1.842326 -1.485918 2.243386 5 1 0 2.919635 -1.525394 2.453008 6 1 0 1.313739 -1.919843 3.101661 7 1 0 1.647607 -2.138736 1.390800 8 6 0 1.665524 0.722042 3.341026 9 1 0 1.176828 0.287047 4.216924 10 1 0 2.746137 0.657470 3.520120 11 1 0 1.424810 1.789835 3.300888 12 1 0 2.037876 0.456229 1.298810 13 6 0 -0.862872 1.043498 2.124613 14 6 0 -1.376163 0.575712 3.512389 15 1 0 -0.987286 -0.411667 3.772889 16 1 0 -1.116225 1.274616 4.315575 17 1 0 -2.470199 0.480019 3.514387 18 6 0 -2.084625 1.537005 1.333344 19 1 0 -1.824567 2.023032 0.386629 20 1 0 -2.817668 0.746800 1.146328 21 1 0 -2.582124 2.299504 1.945803 22 1 0 -0.254153 1.958539 2.251060 23 6 0 1.150270 -0.722083 -0.666583 24 1 0 1.081635 -0.540728 -1.746008 25 1 0 2.140457 -0.369799 -0.358290 26 1 0 1.103297 -1.806727 -0.520602 27 6 0 -1.318818 -0.647571 -0.564908 28 1 0 -1.102174 -1.206941 -1.484500 29 1 0 -1.727902 -1.361651 0.156543 30 1 0 -2.102734 0.065937 -0.830827 31 1 0 0.039454 1.052400 -0.349650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.489576 0.000000 3 C 2.465828 1.493508 0.000000 4 C 3.278096 2.491940 1.538773 0.000000 5 H 4.128736 3.444017 2.188598 1.098223 0.000000 6 H 3.886595 2.830467 2.167668 1.097421 1.776301 7 H 3.055118 2.706017 2.214928 1.091325 1.767068 8 C 3.812050 2.606575 1.542040 2.472077 2.722561 9 H 4.391893 2.989967 2.218690 2.735169 3.071436 10 H 4.528408 3.494291 2.141654 2.653495 2.435924 11 H 4.022477 2.932384 2.224984 3.467447 3.734187 12 H 2.482838 2.120077 1.104901 2.168501 2.456929 13 C 2.503624 1.489527 2.484190 3.705422 4.584148 14 C 3.800307 2.501257 3.181965 4.027327 4.898043 15 H 3.910136 2.507938 2.957166 3.391180 4.271593 16 H 4.623805 3.288722 3.623897 4.546157 5.253321 17 H 4.300526 3.213026 4.151382 4.906957 5.847950 18 C 2.886457 2.584639 3.861671 5.038570 5.972819 19 H 2.727200 2.935149 4.142948 5.404293 6.274448 20 H 3.101246 2.918286 4.353411 5.282434 6.307688 21 H 3.942655 3.478781 4.593611 5.830414 6.719855 22 H 2.986501 2.122873 2.583272 4.032316 4.717150 23 C 1.540793 2.558104 2.791925 3.087119 3.675298 24 H 2.144577 3.462859 3.821284 4.169808 4.688235 25 H 2.233748 2.868772 2.531424 2.846633 3.137820 26 H 2.200406 2.923364 3.117075 2.879012 3.495796 27 C 1.550639 2.515427 3.788619 4.310704 5.276635 28 H 2.197175 3.386559 4.455413 4.758681 5.637405 29 H 2.182758 2.554639 3.857638 4.137255 5.186537 30 H 2.233776 3.121336 4.502816 5.236653 6.208067 31 H 1.108963 2.128761 2.937284 4.051819 4.774448 6 7 8 9 10 6 H 0.000000 7 H 1.756823 0.000000 8 C 2.675931 3.462334 0.000000 9 H 2.476474 3.754069 1.093270 0.000000 10 H 2.978156 3.682328 1.097254 1.756552 0.000000 11 H 3.716684 4.373986 1.095325 1.777354 1.753916 12 H 3.069261 2.625760 2.092833 3.047198 2.340160 13 C 3.804425 4.119175 2.824143 3.018338 3.888625 14 C 3.692163 4.583946 3.050023 2.664106 4.123118 15 H 2.831936 3.949656 2.917054 2.317059 3.891708 16 H 4.193195 5.276747 2.998869 2.498624 3.991423 17 H 4.499763 5.322014 4.146425 3.719087 5.219357 18 C 5.160002 5.238696 4.331117 4.529295 5.375113 19 H 5.724214 5.512229 4.754132 5.166544 5.707439 20 H 5.291770 5.322102 4.991626 5.059243 6.049694 21 H 5.858041 6.156024 4.741049 4.830910 5.793540 22 H 4.268918 4.598305 2.530240 2.950629 3.507853 23 C 3.957400 2.546974 4.290911 4.986751 4.688117 24 H 5.045367 3.565602 5.273844 6.020866 5.651402 25 H 3.880381 2.536012 3.886208 4.721504 4.057609 26 H 3.630134 2.014935 4.650048 5.180101 5.009853 27 C 4.689644 3.853316 5.102790 5.474274 5.908844 28 H 5.232374 4.086183 5.887855 6.319184 6.582685 29 H 4.270465 3.677134 5.098829 5.257600 5.950422 30 H 5.574950 4.884800 5.659912 6.023637 6.541574 31 H 4.729648 3.974754 4.046521 4.767911 4.738905 11 12 13 14 15 11 H 0.000000 12 H 2.482473 0.000000 13 C 2.678457 3.072650 0.000000 14 C 3.060110 4.070611 1.551843 0.000000 15 H 3.299637 4.003239 2.202226 1.092704 0.000000 16 H 2.784223 4.440606 2.217638 1.095966 1.776143 17 H 4.114887 5.023156 2.198291 1.098215 1.749559 18 C 4.031289 4.261959 1.536990 2.484803 3.309510 19 H 4.371011 4.266781 2.214707 3.473640 4.253886 20 H 4.871208 4.866621 2.205969 2.775870 3.404580 21 H 4.260462 5.016041 2.136668 2.622974 3.637608 22 H 1.987339 2.901227 1.106268 2.182216 2.910554 23 C 4.703821 2.457444 3.867918 5.052816 4.937045 24 H 5.569601 3.343537 4.612222 5.910834 5.895364 25 H 4.308799 1.854406 4.145141 5.314392 5.181811 26 H 5.257606 3.050355 4.357381 5.299883 4.975017 27 C 5.330368 3.994898 3.209536 4.257237 4.356839 28 H 6.185972 4.513631 4.259981 5.312422 5.318440 29 H 5.455122 4.334806 3.225883 3.890861 3.811684 30 H 5.699689 4.672508 3.350747 4.432979 4.760938 31 H 3.973594 2.658295 2.633675 4.140839 4.493663 16 17 18 19 20 16 H 0.000000 17 H 1.762536 0.000000 18 C 3.146482 2.454147 0.000000 19 H 4.061833 3.546913 1.095500 0.000000 20 H 3.635605 2.408238 1.093961 1.786662 0.000000 21 H 2.969018 2.404892 1.097276 1.755378 1.762252 22 H 2.339474 2.948368 2.090580 2.438537 3.043083 23 C 5.826294 5.659801 4.423543 4.182650 4.603128 24 H 6.698422 6.428780 4.881044 4.423462 5.022739 25 H 5.929172 6.080951 4.934455 4.690624 5.300346 26 H 6.148948 5.854931 4.978003 4.905355 4.967205 27 C 5.249282 4.386090 2.993693 2.879813 2.668174 28 H 6.308660 5.450339 4.053973 3.802065 3.698821 29 H 4.962015 3.901009 3.148701 3.393871 2.571542 30 H 5.377690 4.380339 2.616869 2.321593 2.209942 31 H 4.811371 4.642925 2.753002 2.226838 3.239519 21 22 23 24 25 21 H 0.000000 22 H 2.372527 0.000000 23 C 5.466746 4.203663 0.000000 24 H 5.926172 4.899717 1.096704 0.000000 25 H 5.893792 4.238399 1.095271 1.753876 0.000000 26 H 6.043725 4.868471 1.095431 1.762056 1.779552 27 C 4.072452 3.981834 2.472303 2.677422 3.476554 28 H 5.123708 4.969287 2.444909 2.298097 3.533244 29 H 4.163556 4.193161 3.061120 3.491005 4.026540 30 H 3.595596 4.061677 3.351117 3.368354 4.291599 31 H 3.700951 2.769655 2.117344 2.360935 2.537112 26 27 28 29 30 26 H 0.000000 27 C 2.685562 0.000000 28 H 2.480513 1.097943 0.000000 29 H 2.944878 1.094419 1.763092 0.000000 30 H 3.725821 1.092854 1.746032 1.775783 0.000000 31 H 3.055420 2.186581 2.774134 3.034373 2.406991 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.292768 -0.658275 -0.334618 2 7 0 -0.027988 -0.011331 0.113302 3 6 0 1.167367 -0.816219 -0.278935 4 6 0 1.545788 -1.801071 0.841193 5 1 0 2.295421 -2.524856 0.494378 6 1 0 1.974539 -1.247335 1.686108 7 1 0 0.697828 -2.365690 1.232547 8 6 0 2.458592 -0.067576 -0.666437 9 1 0 2.923453 0.463941 0.168209 10 1 0 3.183273 -0.820050 -1.001978 11 1 0 2.334549 0.631682 -1.500336 12 1 0 0.920505 -1.385446 -1.193180 13 6 0 0.094809 1.424449 -0.263722 14 6 0 0.978251 2.185249 0.760451 15 1 0 1.370415 1.514958 1.529164 16 1 0 1.820818 2.702909 0.287958 17 1 0 0.393833 2.947288 1.293207 18 6 0 -1.207399 2.225630 -0.420882 19 1 0 -1.852097 1.857544 -1.226486 20 1 0 -1.784165 2.285940 0.506725 21 1 0 -0.927258 3.250986 -0.693245 22 1 0 0.558597 1.492204 -1.265788 23 6 0 -1.256246 -2.197551 -0.392384 24 1 0 -2.199102 -2.535257 -0.839303 25 1 0 -0.455597 -2.615241 -1.012155 26 1 0 -1.196528 -2.645392 0.605535 27 6 0 -2.482664 -0.287895 0.588122 28 1 0 -3.164856 -1.139500 0.710029 29 1 0 -2.115961 -0.024843 1.585161 30 1 0 -3.099584 0.534022 0.216379 31 1 0 -1.516548 -0.339001 -1.372782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3027014 1.2712377 0.7518563 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.5625077581 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.01D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998286 0.000956 0.001095 -0.058507 Ang= 6.71 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.320693799 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 0.000515886 0.001344273 -0.004306611 2 7 -0.000348580 0.001008696 0.000236720 3 6 0.006500036 0.002444299 0.003438815 4 6 -0.000477339 -0.003573570 0.000723013 5 1 -0.000478280 0.000810220 0.000435665 6 1 0.000199901 0.000413817 0.000035489 7 1 -0.000194783 0.001554259 0.000407670 8 6 0.001669247 0.002663766 0.002067166 9 1 -0.001446319 -0.000167230 -0.000580604 10 1 -0.000536956 -0.000546810 -0.000572940 11 1 -0.000215876 -0.001689262 -0.000058550 12 1 -0.001422620 -0.001634063 0.003266248 13 6 -0.001113760 0.004779548 0.000414749 14 6 -0.002094024 -0.002367098 0.002997197 15 1 0.001987670 0.000673069 -0.000446268 16 1 0.000459866 0.000140218 -0.000613519 17 1 0.000750160 0.000242577 -0.000679853 18 6 -0.000902885 0.001972812 -0.002007549 19 1 -0.000090432 -0.002031206 -0.000155431 20 1 0.000424199 0.000006313 0.000119868 21 1 0.000680796 -0.000441779 0.000181670 22 1 -0.001371674 -0.002626596 0.000987471 23 6 0.003145104 -0.000744156 -0.005297529 24 1 -0.000981138 -0.000103910 0.000490341 25 1 -0.002552298 -0.001724514 -0.001224099 26 1 -0.000251787 0.000890436 -0.000346128 27 6 -0.002847146 -0.001951725 -0.003913650 28 1 0.001207929 0.000708495 0.001070713 29 1 0.000545662 0.000737592 0.000984232 30 1 0.000493742 0.000646733 0.002387916 31 1 -0.001254303 -0.001435204 -0.000042212 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500036 RMS 0.001801976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013532912 RMS 0.002346952 Search for a local minimum. Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.36D-03 DEPred=-9.47D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1188D+00 Trust test= 8.82D-01 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00232 0.00576 0.00612 0.00740 0.02114 Eigenvalues --- 0.03513 0.03599 0.03840 0.04790 0.04897 Eigenvalues --- 0.04920 0.04972 0.05132 0.05150 0.05153 Eigenvalues --- 0.05186 0.05220 0.05300 0.05312 0.05408 Eigenvalues --- 0.05438 0.05519 0.05553 0.05719 0.05734 Eigenvalues --- 0.05785 0.12392 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16223 Eigenvalues --- 0.16283 0.16700 0.17909 0.18438 0.18929 Eigenvalues --- 0.19130 0.22259 0.27440 0.27540 0.27636 Eigenvalues --- 0.27738 0.28009 0.28347 0.29718 0.31820 Eigenvalues --- 0.32005 0.32044 0.32068 0.32098 0.32119 Eigenvalues --- 0.32125 0.32143 0.32172 0.32200 0.32224 Eigenvalues --- 0.32243 0.32249 0.32259 0.32270 0.32314 Eigenvalues --- 0.32405 0.32457 0.32599 0.32733 0.34092 Eigenvalues --- 0.34834 0.38712 RFO step: Lambda=-6.41478614D-03 EMin= 2.28638634D-03 Quartic linear search produced a step of -0.01118. Iteration 1 RMS(Cart)= 0.10734428 RMS(Int)= 0.00311251 Iteration 2 RMS(Cart)= 0.00494843 RMS(Int)= 0.00031183 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00031179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81489 0.01019 -0.00011 0.03289 0.03278 2.84767 R2 2.91168 0.00308 0.00020 0.00301 0.00321 2.91489 R3 2.93028 0.00025 0.00004 -0.00064 -0.00060 2.92968 R4 2.09564 -0.00143 0.00018 -0.01131 -0.01112 2.08451 R5 2.82232 0.00666 -0.00020 0.02653 0.02632 2.84865 R6 2.81480 0.00129 -0.00026 0.01358 0.01332 2.82812 R7 2.90786 0.00067 0.00017 -0.00413 -0.00396 2.90390 R8 2.91403 0.00076 0.00017 -0.00382 -0.00365 2.91039 R9 2.08796 -0.00375 0.00022 -0.01981 -0.01959 2.06837 R10 2.07534 -0.00041 0.00034 -0.01440 -0.01406 2.06128 R11 2.07382 -0.00024 0.00036 -0.01436 -0.01400 2.05982 R12 2.06230 -0.00122 0.00036 -0.01751 -0.01714 2.04516 R13 2.06598 0.00024 0.00038 -0.01396 -0.01357 2.05241 R14 2.07351 -0.00059 0.00037 -0.01599 -0.01562 2.05789 R15 2.06986 -0.00159 0.00037 -0.01892 -0.01855 2.05131 R16 2.93256 0.00116 -0.00003 0.00532 0.00529 2.93784 R17 2.90449 0.00071 0.00011 -0.00184 -0.00173 2.90276 R18 2.09054 -0.00282 0.00020 -0.01617 -0.01597 2.07457 R19 2.06491 0.00000 0.00043 -0.01655 -0.01612 2.04879 R20 2.07108 -0.00025 0.00039 -0.01583 -0.01544 2.05564 R21 2.07533 -0.00077 0.00032 -0.01455 -0.01423 2.06109 R22 2.07019 -0.00079 0.00038 -0.01705 -0.01667 2.05352 R23 2.06729 -0.00030 0.00041 -0.01652 -0.01611 2.05118 R24 2.07355 -0.00052 0.00038 -0.01601 -0.01564 2.05792 R25 2.07247 -0.00044 0.00039 -0.01642 -0.01602 2.05645 R26 2.06976 -0.00321 0.00035 -0.02298 -0.02263 2.04713 R27 2.07006 -0.00092 0.00038 -0.01720 -0.01682 2.05324 R28 2.07481 -0.00102 0.00033 -0.01557 -0.01525 2.05956 R29 2.06815 -0.00003 0.00043 -0.01638 -0.01596 2.05219 R30 2.06520 -0.00052 0.00039 -0.01646 -0.01608 2.04912 A1 2.00980 0.00933 0.00052 0.04513 0.04551 2.05531 A2 1.94860 -0.00467 0.00001 -0.03036 -0.03049 1.91810 A3 1.90478 -0.00125 -0.00021 0.00278 0.00141 1.90619 A4 1.85367 -0.00379 -0.00037 -0.00337 -0.00330 1.85038 A5 1.83103 -0.00104 -0.00006 0.00786 0.00738 1.83840 A6 1.91077 0.00149 0.00011 -0.02260 -0.02267 1.88810 A7 1.94609 0.01353 0.00026 0.08238 0.08246 2.02855 A8 1.99603 -0.00675 -0.00006 -0.01124 -0.01336 1.98267 A9 1.96819 -0.00481 -0.00011 0.00178 0.00014 1.96833 A10 1.92898 -0.00039 -0.00008 -0.00545 -0.00575 1.92324 A11 2.06524 -0.00116 0.00039 -0.02882 -0.02843 2.03681 A12 1.89245 0.00128 -0.00005 0.02383 0.02392 1.91637 A13 1.86265 0.00024 -0.00037 0.00550 0.00484 1.86748 A14 1.90450 0.00020 0.00031 -0.00250 -0.00222 1.90227 A15 1.80212 -0.00008 -0.00018 0.00932 0.00929 1.81141 A16 1.93884 -0.00080 0.00006 -0.00770 -0.00769 1.93116 A17 1.91090 -0.00001 0.00020 -0.00762 -0.00746 1.90343 A18 1.98350 -0.00119 0.00022 -0.01492 -0.01474 1.96876 A19 1.88494 0.00023 -0.00004 0.00175 0.00166 1.88659 A20 1.87826 0.00114 -0.00021 0.01487 0.01461 1.89287 A21 1.86349 0.00076 -0.00026 0.01544 0.01514 1.87863 A22 1.98256 -0.00139 0.00002 -0.01061 -0.01069 1.97188 A23 1.87228 -0.00051 0.00055 -0.02088 -0.02036 1.85191 A24 1.98933 -0.00007 0.00003 -0.00279 -0.00281 1.98652 A25 1.86089 0.00112 -0.00036 0.02200 0.02157 1.88246 A26 1.89548 0.00036 0.00010 -0.00602 -0.00601 1.88946 A27 1.85437 0.00070 -0.00040 0.02242 0.02203 1.87640 A28 1.93098 -0.00151 -0.00007 -0.00887 -0.00888 1.92211 A29 2.04709 -0.00196 0.00038 -0.02624 -0.02575 2.02134 A30 1.89956 0.00119 -0.00020 0.01367 0.01353 1.91309 A31 1.86947 0.00310 -0.00018 0.02099 0.02067 1.89014 A32 1.90616 -0.00094 0.00027 -0.01612 -0.01603 1.89013 A33 1.80354 0.00022 -0.00019 0.01755 0.01751 1.82106 A34 1.94751 -0.00168 0.00025 -0.02070 -0.02055 1.92696 A35 1.96568 -0.00069 -0.00016 -0.00009 -0.00033 1.96535 A36 1.93627 -0.00026 0.00033 -0.01090 -0.01057 1.92570 A37 1.89349 0.00062 0.00010 -0.00565 -0.00572 1.88777 A38 1.84976 0.00148 -0.00041 0.02790 0.02748 1.87724 A39 1.86555 0.00076 -0.00015 0.01248 0.01234 1.87789 A40 1.98084 -0.00008 -0.00012 0.00369 0.00359 1.98443 A41 1.97004 -0.00051 -0.00012 -0.00115 -0.00130 1.96874 A42 1.87148 -0.00057 0.00063 -0.02439 -0.02376 1.84772 A43 1.90901 -0.00019 0.00021 -0.01345 -0.01325 1.89576 A44 1.85635 0.00096 -0.00041 0.02599 0.02564 1.88199 A45 1.86874 0.00052 -0.00022 0.01159 0.01131 1.88006 A46 1.87814 -0.00141 0.00053 -0.02993 -0.02944 1.84869 A47 2.00372 0.00157 0.00004 0.01007 0.01017 2.01388 A48 1.95580 -0.00038 0.00002 -0.00357 -0.00364 1.95216 A49 1.85504 0.00030 -0.00050 0.02207 0.02167 1.87671 A50 1.86734 0.00026 -0.00024 0.00545 0.00501 1.87235 A51 1.89624 -0.00039 0.00010 -0.00317 -0.00306 1.89318 A52 1.93649 -0.00107 0.00041 -0.01806 -0.01770 1.91878 A53 1.92028 -0.00131 0.00026 -0.02069 -0.02070 1.89958 A54 1.99369 -0.00152 -0.00007 -0.00718 -0.00740 1.98629 A55 1.86865 0.00140 -0.00026 0.01971 0.01928 1.88792 A56 1.84457 0.00209 -0.00058 0.03919 0.03866 1.88323 A57 1.89470 0.00074 0.00018 -0.00902 -0.00919 1.88551 D1 0.53847 0.00289 0.00079 0.03176 0.03253 0.57099 D2 2.79733 0.00248 0.00081 0.09932 0.10068 2.89802 D3 2.65390 0.00114 0.00069 0.03707 0.03729 2.69119 D4 -1.37042 0.00073 0.00071 0.10463 0.10545 -1.26497 D5 -1.51462 -0.00084 0.00069 -0.00901 -0.00869 -1.52331 D6 0.74425 -0.00125 0.00071 0.05855 0.05947 0.80371 D7 -3.03288 -0.00231 0.00000 -0.02378 -0.02377 -3.05666 D8 -0.97188 -0.00196 -0.00024 -0.01067 -0.01100 -0.98288 D9 1.20217 -0.00154 -0.00006 -0.00983 -0.01002 1.19215 D10 1.08406 0.00037 -0.00007 -0.01219 -0.01225 1.07182 D11 -3.13812 0.00071 -0.00030 0.00092 0.00052 -3.13759 D12 -0.96407 0.00113 -0.00012 0.00176 0.00151 -0.96256 D13 -0.93873 0.00080 -0.00001 0.01125 0.01147 -0.92726 D14 1.12227 0.00115 -0.00024 0.02436 0.02424 1.14651 D15 -2.98686 0.00157 -0.00006 0.02520 0.02522 -2.96164 D16 -2.50723 -0.00323 -0.00033 -0.03828 -0.03851 -2.54574 D17 -0.44258 -0.00299 -0.00021 -0.03815 -0.03824 -0.48082 D18 1.69330 -0.00410 0.00018 -0.07092 -0.07047 1.62283 D19 -0.30343 0.00280 0.00007 -0.00368 -0.00367 -0.30710 D20 1.76121 0.00304 0.00019 -0.00355 -0.00340 1.75781 D21 -2.38609 0.00192 0.00058 -0.03632 -0.03564 -2.42173 D22 1.66478 0.00037 -0.00014 -0.00676 -0.00713 1.65765 D23 -2.55376 0.00062 -0.00002 -0.00663 -0.00686 -2.56062 D24 -0.41788 -0.00050 0.00037 -0.03940 -0.03909 -0.45697 D25 -1.59516 -0.00175 0.00038 -0.02040 -0.01925 -1.61442 D26 2.53387 -0.00080 0.00066 0.00001 0.00117 2.53504 D27 0.49161 -0.00094 0.00068 -0.01194 -0.01053 0.48108 D28 2.41460 -0.00013 0.00034 -0.07909 -0.07933 2.33528 D29 0.26045 0.00082 0.00062 -0.05869 -0.05890 0.20155 D30 -1.78181 0.00068 0.00064 -0.07064 -0.07060 -1.85241 D31 2.64460 -0.00291 0.00050 -0.02272 -0.02144 2.62316 D32 0.49370 -0.00432 0.00051 -0.02322 -0.02217 0.47153 D33 -1.54411 -0.00423 0.00066 -0.03935 -0.03813 -1.58224 D34 -1.39077 0.00582 0.00070 0.08584 0.08606 -1.30471 D35 2.74151 0.00441 0.00071 0.08534 0.08533 2.82684 D36 0.70370 0.00450 0.00087 0.06920 0.06938 0.77307 D37 2.95286 0.00116 -0.00015 0.03213 0.03201 2.98487 D38 -1.25002 0.00095 -0.00003 0.02466 0.02466 -1.22535 D39 0.83177 0.00113 -0.00007 0.02923 0.02918 0.86095 D40 -1.06303 -0.00042 0.00002 -0.00452 -0.00454 -1.06758 D41 1.01728 -0.00063 0.00014 -0.01200 -0.01189 1.00538 D42 3.09906 -0.00045 0.00009 -0.00743 -0.00738 3.09169 D43 0.87337 -0.00030 -0.00024 0.00774 0.00751 0.88088 D44 2.95368 -0.00051 -0.00012 0.00026 0.00016 2.95384 D45 -1.24772 -0.00033 -0.00016 0.00483 0.00468 -1.24304 D46 1.17350 -0.00121 -0.00011 -0.04283 -0.04289 1.13061 D47 -3.05787 -0.00097 -0.00019 -0.03546 -0.03559 -3.09346 D48 -1.01021 -0.00048 -0.00030 -0.02311 -0.02340 -1.03361 D49 -1.01336 -0.00002 0.00004 -0.01859 -0.01857 -1.03192 D50 1.03845 0.00023 -0.00003 -0.01122 -0.01126 1.02719 D51 3.08612 0.00072 -0.00014 0.00112 0.00093 3.08704 D52 -3.01995 -0.00031 -0.00009 -0.02210 -0.02219 -3.04214 D53 -0.96814 -0.00006 -0.00016 -0.01473 -0.01489 -0.98302 D54 1.07953 0.00043 -0.00027 -0.00238 -0.00270 1.07683 D55 0.04254 0.00124 -0.00039 0.05839 0.05803 0.10057 D56 2.17707 0.00030 -0.00020 0.03555 0.03547 2.21254 D57 -2.01579 0.00063 -0.00027 0.04383 0.04362 -1.97217 D58 2.29306 -0.00005 -0.00009 0.03404 0.03395 2.32701 D59 -1.85560 -0.00099 0.00011 0.01121 0.01140 -1.84420 D60 0.23473 -0.00066 0.00003 0.01949 0.01954 0.25427 D61 -2.04797 0.00130 -0.00028 0.05721 0.05679 -1.99118 D62 0.08656 0.00036 -0.00008 0.03437 0.03423 0.12079 D63 2.17688 0.00068 -0.00016 0.04265 0.04238 2.21927 D64 -1.10091 0.00041 -0.00018 0.04631 0.04611 -1.05480 D65 1.08380 -0.00033 -0.00009 0.03002 0.02991 1.11372 D66 3.13757 -0.00036 -0.00002 0.02799 0.02800 -3.11762 D67 3.00034 0.00127 -0.00022 0.05984 0.05974 3.06008 D68 -1.09814 0.00052 -0.00013 0.04355 0.04355 -1.05459 D69 0.95563 0.00050 -0.00005 0.04152 0.04164 0.99727 D70 0.98849 0.00096 -0.00036 0.06144 0.06093 1.04943 D71 -3.10998 0.00021 -0.00027 0.04516 0.04474 -3.06524 D72 -1.05621 0.00019 -0.00020 0.04313 0.04283 -1.01339 Item Value Threshold Converged? Maximum Force 0.013533 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.413029 0.001800 NO RMS Displacement 0.106955 0.001200 NO Predicted change in Energy=-3.680543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002568 0.030085 -0.042954 2 7 0 0.056834 0.020852 1.462963 3 6 0 1.431543 -0.024869 2.079775 4 6 0 1.844892 -1.480587 2.346983 5 1 0 2.893164 -1.534485 2.643682 6 1 0 1.241247 -1.877932 3.162981 7 1 0 1.698522 -2.122554 1.488074 8 6 0 1.624438 0.747232 3.398331 9 1 0 1.035457 0.343036 4.216447 10 1 0 2.676236 0.640816 3.659656 11 1 0 1.413324 1.809089 3.319478 12 1 0 2.157936 0.432786 1.400870 13 6 0 -0.830654 1.043281 2.100726 14 6 0 -1.310569 0.542034 3.491891 15 1 0 -0.821761 -0.391579 3.746579 16 1 0 -1.109805 1.257576 4.286241 17 1 0 -2.385459 0.357604 3.478185 18 6 0 -2.064627 1.459421 1.286071 19 1 0 -1.823528 1.901005 0.322875 20 1 0 -2.759781 0.640954 1.127815 21 1 0 -2.573388 2.215910 1.881733 22 1 0 -0.272286 1.977449 2.244790 23 6 0 1.100961 -0.738227 -0.806182 24 1 0 0.930534 -0.533156 -1.861233 25 1 0 2.118103 -0.444349 -0.576855 26 1 0 1.013526 -1.812380 -0.667995 27 6 0 -1.346995 -0.560558 -0.525974 28 1 0 -1.201808 -1.104787 -1.459013 29 1 0 -1.711049 -1.259881 0.220854 30 1 0 -2.116888 0.184928 -0.691280 31 1 0 0.071131 1.070715 -0.402353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.506923 0.000000 3 C 2.559485 1.507439 0.000000 4 C 3.374623 2.496590 1.536675 0.000000 5 H 4.245166 3.443536 2.175607 1.090784 0.000000 6 H 3.931014 2.810387 2.154853 1.090011 1.765349 7 H 3.139134 2.699993 2.195830 1.082253 1.763073 8 C 3.871331 2.594351 1.540110 2.473279 2.717607 9 H 4.394007 2.939929 2.203998 2.734169 3.074044 10 H 4.607690 3.474346 2.118590 2.629562 2.410642 11 H 4.057220 2.912817 2.213730 3.457451 3.718348 12 H 2.625339 2.142002 1.094535 2.157341 2.440348 13 C 2.513203 1.496575 2.501783 3.686339 4.561414 14 C 3.805463 2.501593 3.136021 3.919023 4.764741 15 H 3.901010 2.481317 2.826676 3.202475 4.040209 16 H 4.635303 3.295668 3.601612 4.470849 5.149501 17 H 4.267126 3.184229 4.083055 4.749150 5.669237 18 C 2.842992 2.569313 3.880243 5.005349 5.948636 19 H 2.639849 2.893188 4.170273 5.384188 6.279802 20 H 3.061770 2.903476 4.349339 5.214434 6.243891 21 H 3.888161 3.451335 4.593450 5.779424 6.673021 22 H 3.016877 2.132568 2.634301 4.055971 4.744773 23 C 1.542494 2.610636 2.991139 3.323700 3.968322 24 H 2.117664 3.481459 4.005110 4.409394 5.014862 25 H 2.232851 2.937022 2.775790 3.114043 3.487259 26 H 2.192576 2.969340 3.304568 3.145051 3.818045 27 C 1.550319 2.502927 3.846708 4.391865 5.382769 28 H 2.177999 3.374787 4.541341 4.889705 5.812534 29 H 2.161039 2.511677 3.854442 4.148957 5.210017 30 H 2.221801 3.064760 4.507119 5.263144 6.259311 31 H 1.103077 2.140518 3.035125 4.149001 4.901965 6 7 8 9 10 6 H 0.000000 7 H 1.753355 0.000000 8 C 2.663402 3.448223 0.000000 9 H 2.466747 3.736684 1.086088 0.000000 10 H 2.941084 3.648001 1.088987 1.758080 0.000000 11 H 3.694351 4.346630 1.085508 1.759730 1.753718 12 H 3.047092 2.597773 2.091255 3.032407 2.326806 13 C 3.735591 4.098120 2.792651 2.906715 3.858823 14 C 3.532164 4.491096 2.943658 2.463416 3.991555 15 H 2.608800 3.801178 2.720673 2.051754 3.648202 16 H 4.076833 5.209771 2.919746 2.333110 3.886786 17 H 4.271998 5.175966 4.029573 3.499701 5.072858 18 C 5.058608 5.199292 4.310227 4.409528 5.364681 19 H 5.633774 5.472801 4.762152 5.075526 5.741956 20 H 5.147321 5.257683 4.938412 4.902269 5.996708 21 H 5.740433 6.101348 4.698811 4.688529 5.761985 22 H 4.242384 4.611586 2.538041 2.875575 3.533018 23 C 4.131932 2.745369 4.489827 5.138115 4.932237 24 H 5.210345 3.786007 5.457464 6.141410 5.908122 25 H 4.100050 2.693762 4.179195 4.976730 4.408755 26 H 3.838298 2.283431 4.843535 5.338921 5.245125 27 C 4.694982 3.971322 5.093122 5.383597 5.928675 28 H 5.284799 4.258297 5.917046 6.269960 6.654858 29 H 4.213567 3.738345 5.024971 5.106604 5.889506 30 H 5.512512 4.963004 5.571232 5.835072 6.489416 31 H 4.772347 4.052046 4.118567 4.774176 4.844719 11 12 13 14 15 11 H 0.000000 12 H 2.475826 0.000000 13 C 2.665944 3.129564 0.000000 14 C 3.009111 4.051522 1.554640 0.000000 15 H 3.165590 3.880789 2.183515 1.084174 0.000000 16 H 2.757712 4.436640 2.213667 1.087795 1.758953 17 H 4.069735 4.996331 2.187456 1.090683 1.754554 18 C 4.043904 4.347090 1.536074 2.505163 3.320394 19 H 4.411949 4.378332 2.209580 3.486056 4.240427 20 H 4.856206 4.929689 2.197716 2.774682 3.417597 21 H 4.257521 5.078994 2.111904 2.643706 3.653060 22 H 2.006136 3.000694 1.097815 2.166496 2.858249 23 C 4.858751 2.712848 3.918548 5.091952 4.954257 24 H 5.706047 3.616749 4.613465 5.902077 5.876917 25 H 4.555887 2.163873 4.251782 5.411417 5.228544 26 H 5.401372 3.260467 4.384246 5.315010 4.987526 27 C 5.293590 4.121165 3.120650 4.166566 4.308032 28 H 6.177667 4.672359 4.174170 5.218745 5.267950 29 H 5.364863 4.384815 3.100576 3.755924 3.738385 30 H 5.584486 4.765778 3.191624 4.275113 4.658788 31 H 4.024762 2.830780 2.660709 4.165781 4.488786 16 17 18 19 20 16 H 0.000000 17 H 1.757895 0.000000 18 C 3.154908 2.474328 0.000000 19 H 4.078194 3.557222 1.086679 0.000000 20 H 3.616393 2.396799 1.085437 1.764150 0.000000 21 H 2.973573 2.457087 1.089002 1.758263 1.756025 22 H 2.321029 2.934392 2.097613 2.471022 3.036690 23 C 5.899448 5.631321 4.384989 4.097921 4.532970 24 H 6.720204 6.348122 4.779841 4.275550 4.891970 25 H 6.079937 6.112982 4.958837 4.674041 5.279918 26 H 6.203033 5.783834 4.898784 4.777021 4.845784 27 C 5.149687 4.237301 2.806923 2.647058 2.484876 28 H 6.212662 5.283516 3.854232 3.549147 3.488061 29 H 4.819383 3.698824 2.941821 3.164531 2.352784 30 H 5.190424 4.181673 2.353079 2.014817 1.982518 31 H 4.838640 4.647788 2.750151 2.192047 3.246563 21 22 23 24 25 21 H 0.000000 22 H 2.341739 0.000000 23 C 5.427030 4.309192 0.000000 24 H 5.817613 4.960780 1.088225 0.000000 25 H 5.927201 4.420492 1.083297 1.751523 0.000000 26 H 5.966086 4.949791 1.086529 1.751320 1.760655 27 C 3.874256 3.908147 2.470339 2.640229 3.467419 28 H 4.906000 4.907377 2.421426 2.243976 3.498027 29 H 3.947565 4.080032 3.038803 3.441101 3.995477 30 H 3.309633 3.903357 3.349622 3.342337 4.283016 31 H 3.677227 2.819125 2.120354 2.332232 2.552638 26 27 28 29 30 26 H 0.000000 27 C 2.675685 0.000000 28 H 2.456441 1.089875 0.000000 29 H 2.918666 1.085974 1.762196 0.000000 30 H 3.713391 1.084348 1.757882 1.756180 0.000000 31 H 3.044817 2.165043 2.733078 2.999371 2.378134 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.377004 -0.568458 -0.347880 2 7 0 -0.018230 -0.056394 0.055036 3 6 0 1.156365 -0.930472 -0.303693 4 6 0 1.489623 -1.875549 0.861270 5 1 0 2.230207 -2.615966 0.556099 6 1 0 1.910215 -1.294382 1.681923 7 1 0 0.620210 -2.396746 1.240408 8 6 0 2.462780 -0.210826 -0.687526 9 1 0 2.891540 0.356216 0.133580 10 1 0 3.170271 -0.993105 -0.958430 11 1 0 2.364024 0.450597 -1.542566 12 1 0 0.917457 -1.527403 -1.189471 13 6 0 0.205082 1.383335 -0.287086 14 6 0 1.185487 2.029510 0.731820 15 1 0 1.575724 1.278493 1.409405 16 1 0 2.027369 2.520335 0.248474 17 1 0 0.668196 2.778168 1.333078 18 6 0 -1.056513 2.256374 -0.362626 19 1 0 -1.771104 1.927373 -1.112284 20 1 0 -1.568223 2.339525 0.591005 21 1 0 -0.713720 3.251350 -0.642697 22 1 0 0.648847 1.459610 -1.288312 23 6 0 -1.598423 -2.094977 -0.348192 24 1 0 -2.598435 -2.251505 -0.747827 25 1 0 -0.909554 -2.664075 -0.960662 26 1 0 -1.584898 -2.505773 0.657595 27 6 0 -2.462259 0.021054 0.589237 28 1 0 -3.257288 -0.708543 0.742344 29 1 0 -2.012340 0.238970 1.553304 30 1 0 -2.914347 0.933235 0.215938 31 1 0 -1.597363 -0.241550 -1.378099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3479113 1.2268162 0.7481568 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.5351583753 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.10D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999030 0.003103 -0.008230 0.043151 Ang= 5.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.316866938 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0096 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 -0.001001907 0.002328485 0.005964525 2 7 0.000542858 0.001664625 -0.001499458 3 6 -0.006551151 -0.001013930 -0.002359798 4 6 -0.001816755 0.004375226 0.000080236 5 1 0.004249596 -0.000527147 0.001025536 6 1 -0.002332699 -0.002840721 0.002809750 7 1 -0.000799254 -0.003364068 -0.006296018 8 6 0.002754739 -0.002103903 -0.003519139 9 1 0.000642805 -0.001576661 0.002899478 10 1 0.004248248 0.000975743 0.002928233 11 1 0.000137491 0.004939672 -0.000748804 12 1 0.001354001 0.000382991 -0.006169101 13 6 0.001072645 -0.004933274 -0.003004832 14 6 -0.002639304 0.000084588 -0.006028878 15 1 -0.000117420 -0.004653586 0.001307366 16 1 0.000242657 0.004294390 0.002919936 17 1 -0.003735099 -0.001703341 0.000606440 18 6 0.002002964 0.003737988 0.008678840 19 1 0.001314705 0.003849129 -0.001659255 20 1 -0.003330989 -0.001989584 0.002751165 21 1 -0.003635814 0.004413419 0.001262557 22 1 0.001684927 0.001916421 -0.000871177 23 6 -0.004095654 0.002721521 0.007089839 24 1 0.001345445 0.000249974 -0.004888568 25 1 0.006161734 0.003220305 0.003344328 26 1 -0.000415586 -0.006097672 0.001937006 27 6 0.004735639 -0.002697931 -0.003205091 28 1 -0.000967411 -0.002020431 -0.003567559 29 1 -0.001729555 -0.004867925 0.002779286 30 1 -0.000759592 -0.000821628 -0.004565131 31 1 0.001437737 0.002057325 -0.000001713 ------------------------------------------------------------------- Cartesian Forces: Max 0.008678840 RMS 0.003252116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032223895 RMS 0.005964437 Search for a local minimum. Step number 3 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 3.83D-03 DEPred=-3.68D-03 R=-1.04D+00 Trust test=-1.04D+00 RLast= 3.86D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68435. Iteration 1 RMS(Cart)= 0.07234961 RMS(Int)= 0.00143310 Iteration 2 RMS(Cart)= 0.00242587 RMS(Int)= 0.00006762 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00006760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84767 -0.00509 -0.02243 0.00000 -0.02243 2.82524 R2 2.91489 -0.00161 -0.00220 0.00000 -0.00220 2.91269 R3 2.92968 0.00551 0.00041 0.00000 0.00041 2.93009 R4 2.08451 0.00203 0.00761 0.00000 0.00761 2.09213 R5 2.84865 -0.00208 -0.01802 0.00000 -0.01802 2.83063 R6 2.82812 0.01019 -0.00912 0.00000 -0.00912 2.81900 R7 2.90390 0.00162 0.00271 0.00000 0.00271 2.90661 R8 2.91039 0.00344 0.00250 0.00000 0.00250 2.91288 R9 2.06837 0.00489 0.01341 0.00000 0.01341 2.08178 R10 2.06128 0.00439 0.00962 0.00000 0.00962 2.07090 R11 2.05982 0.00443 0.00958 0.00000 0.00958 2.06940 R12 2.04516 0.00709 0.01173 0.00000 0.01173 2.05689 R13 2.05241 0.00242 0.00929 0.00000 0.00929 2.06170 R14 2.05789 0.00471 0.01069 0.00000 0.01069 2.06858 R15 2.05131 0.00486 0.01270 0.00000 0.01270 2.06401 R16 2.93784 0.00150 -0.00362 0.00000 -0.00362 2.93423 R17 2.90276 -0.00020 0.00118 0.00000 0.00118 2.90394 R18 2.07457 0.00237 0.01093 0.00000 0.01093 2.08550 R19 2.04879 0.00426 0.01103 0.00000 0.01103 2.05982 R20 2.05564 0.00500 0.01057 0.00000 0.01057 2.06620 R21 2.06109 0.00397 0.00974 0.00000 0.00974 2.07083 R22 2.05352 0.00333 0.01141 0.00000 0.01141 2.06493 R23 2.05118 0.00324 0.01102 0.00000 0.01102 2.06220 R24 2.05792 0.00545 0.01070 0.00000 0.01070 2.06862 R25 2.05645 0.00457 0.01097 0.00000 0.01097 2.06741 R26 2.04713 0.00737 0.01549 0.00000 0.01549 2.06262 R27 2.05324 0.00631 0.01151 0.00000 0.01151 2.06475 R28 2.05956 0.00394 0.01043 0.00000 0.01043 2.07000 R29 2.05219 0.00563 0.01092 0.00000 0.01092 2.06311 R30 2.04912 0.00066 0.01100 0.00000 0.01100 2.06012 A1 2.05531 -0.01746 -0.03115 0.00000 -0.03112 2.02419 A2 1.91810 0.01662 0.02087 0.00000 0.02090 1.93900 A3 1.90619 0.00086 -0.00097 0.00000 -0.00072 1.90547 A4 1.85038 -0.00376 0.00226 0.00000 0.00216 1.85254 A5 1.83840 0.00439 -0.00505 0.00000 -0.00496 1.83345 A6 1.88810 -0.00033 0.01551 0.00000 0.01556 1.90366 A7 2.02855 -0.03222 -0.05643 0.00000 -0.05640 1.97215 A8 1.98267 0.02830 0.00914 0.00000 0.00959 1.99226 A9 1.96833 0.00287 -0.00010 0.00000 0.00023 1.96856 A10 1.92324 -0.00580 0.00393 0.00000 0.00398 1.92722 A11 2.03681 0.00901 0.01945 0.00000 0.01945 2.05626 A12 1.91637 -0.00277 -0.01637 0.00000 -0.01640 1.89997 A13 1.86748 0.00070 -0.00331 0.00000 -0.00325 1.86424 A14 1.90227 0.00109 0.00152 0.00000 0.00153 1.90380 A15 1.81141 -0.00216 -0.00635 0.00000 -0.00639 1.80502 A16 1.93116 0.00043 0.00526 0.00000 0.00527 1.93643 A17 1.90343 0.00203 0.00511 0.00000 0.00512 1.90855 A18 1.96876 -0.00192 0.01009 0.00000 0.01009 1.97886 A19 1.88659 -0.00055 -0.00113 0.00000 -0.00112 1.88547 A20 1.89287 0.00021 -0.01000 0.00000 -0.00999 1.88288 A21 1.87863 -0.00018 -0.01036 0.00000 -0.01036 1.86827 A22 1.97188 0.00108 0.00731 0.00000 0.00733 1.97921 A23 1.85191 0.00279 0.01393 0.00000 0.01394 1.86586 A24 1.98652 -0.00073 0.00192 0.00000 0.00194 1.98846 A25 1.88246 -0.00222 -0.01476 0.00000 -0.01475 1.86771 A26 1.88946 0.00040 0.00412 0.00000 0.00414 1.89360 A27 1.87640 -0.00157 -0.01508 0.00000 -0.01508 1.86132 A28 1.92211 -0.00256 0.00607 0.00000 0.00606 1.92817 A29 2.02134 0.01781 0.01762 0.00000 0.01760 2.03894 A30 1.91309 -0.00541 -0.00926 0.00000 -0.00927 1.90382 A31 1.89014 -0.01274 -0.01414 0.00000 -0.01411 1.87602 A32 1.89013 0.00596 0.01097 0.00000 0.01101 1.90114 A33 1.82106 -0.00339 -0.01199 0.00000 -0.01202 1.80904 A34 1.92696 0.00199 0.01406 0.00000 0.01409 1.94104 A35 1.96535 -0.00147 0.00023 0.00000 0.00024 1.96559 A36 1.92570 0.00087 0.00723 0.00000 0.00723 1.93294 A37 1.88777 0.00054 0.00391 0.00000 0.00395 1.89172 A38 1.87724 -0.00192 -0.01880 0.00000 -0.01880 1.85844 A39 1.87789 -0.00011 -0.00844 0.00000 -0.00845 1.86945 A40 1.98443 -0.00060 -0.00246 0.00000 -0.00246 1.98197 A41 1.96874 -0.00069 0.00089 0.00000 0.00090 1.96964 A42 1.84772 0.00238 0.01626 0.00000 0.01626 1.86398 A43 1.89576 0.00218 0.00907 0.00000 0.00907 1.90483 A44 1.88199 -0.00186 -0.01754 0.00000 -0.01756 1.86443 A45 1.88006 -0.00161 -0.00774 0.00000 -0.00773 1.87233 A46 1.84869 0.00395 0.02015 0.00000 0.02016 1.86885 A47 2.01388 -0.00390 -0.00696 0.00000 -0.00697 2.00692 A48 1.95216 -0.00055 0.00249 0.00000 0.00251 1.95467 A49 1.87671 -0.00025 -0.01483 0.00000 -0.01485 1.86186 A50 1.87235 -0.00039 -0.00343 0.00000 -0.00338 1.86896 A51 1.89318 0.00139 0.00210 0.00000 0.00209 1.89527 A52 1.91878 0.00059 0.01211 0.00000 0.01213 1.93091 A53 1.89958 0.00074 0.01417 0.00000 0.01423 1.91381 A54 1.98629 0.00304 0.00507 0.00000 0.00510 1.99138 A55 1.88792 -0.00135 -0.01319 0.00000 -0.01315 1.87477 A56 1.88323 -0.00313 -0.02646 0.00000 -0.02647 1.85676 A57 1.88551 -0.00011 0.00629 0.00000 0.00636 1.89187 D1 0.57099 -0.00666 -0.02226 0.00000 -0.02225 0.54874 D2 2.89802 -0.00573 -0.06890 0.00000 -0.06903 2.82899 D3 2.69119 -0.01085 -0.02552 0.00000 -0.02542 2.66577 D4 -1.26497 -0.00992 -0.07216 0.00000 -0.07219 -1.33716 D5 -1.52331 -0.00087 0.00594 0.00000 0.00603 -1.51728 D6 0.80371 0.00006 -0.04070 0.00000 -0.04075 0.76297 D7 -3.05666 0.00507 0.01627 0.00000 0.01627 -3.04039 D8 -0.98288 0.00523 0.00753 0.00000 0.00755 -0.97533 D9 1.19215 0.00349 0.00686 0.00000 0.00689 1.19904 D10 1.07182 -0.00179 0.00838 0.00000 0.00838 1.08020 D11 -3.13759 -0.00163 -0.00036 0.00000 -0.00034 -3.13793 D12 -0.96256 -0.00337 -0.00103 0.00000 -0.00100 -0.96356 D13 -0.92726 -0.00172 -0.00785 0.00000 -0.00790 -0.93516 D14 1.14651 -0.00156 -0.01659 0.00000 -0.01661 1.12990 D15 -2.96164 -0.00331 -0.01726 0.00000 -0.01728 -2.97892 D16 -2.54574 0.00822 0.02635 0.00000 0.02633 -2.51940 D17 -0.48082 0.00736 0.02617 0.00000 0.02614 -0.45468 D18 1.62283 0.00974 0.04823 0.00000 0.04817 1.67100 D19 -0.30710 -0.00531 0.00251 0.00000 0.00253 -0.30458 D20 1.75781 -0.00617 0.00233 0.00000 0.00234 1.76015 D21 -2.42173 -0.00379 0.02439 0.00000 0.02436 -2.39736 D22 1.65765 -0.00223 0.00488 0.00000 0.00493 1.66258 D23 -2.56062 -0.00309 0.00469 0.00000 0.00474 -2.55588 D24 -0.45697 -0.00071 0.02675 0.00000 0.02677 -0.43021 D25 -1.61442 0.00811 0.01318 0.00000 0.01301 -1.60141 D26 2.53504 0.00519 -0.00080 0.00000 -0.00092 2.53412 D27 0.48108 0.00406 0.00720 0.00000 0.00704 0.48813 D28 2.33528 -0.00448 0.05429 0.00000 0.05441 2.38969 D29 0.20155 -0.00741 0.04031 0.00000 0.04049 0.24204 D30 -1.85241 -0.00854 0.04831 0.00000 0.04845 -1.80396 D31 2.62316 0.00282 0.01467 0.00000 0.01451 2.63767 D32 0.47153 0.00857 0.01517 0.00000 0.01506 0.48659 D33 -1.58224 0.00523 0.02609 0.00000 0.02597 -1.55626 D34 -1.30471 -0.01341 -0.05890 0.00000 -0.05880 -1.36351 D35 2.82684 -0.00766 -0.05840 0.00000 -0.05824 2.76860 D36 0.77307 -0.01100 -0.04748 0.00000 -0.04733 0.72574 D37 2.98487 -0.00508 -0.02191 0.00000 -0.02191 2.96296 D38 -1.22535 -0.00424 -0.01688 0.00000 -0.01689 -1.24224 D39 0.86095 -0.00431 -0.01997 0.00000 -0.01997 0.84098 D40 -1.06758 0.00287 0.00311 0.00000 0.00312 -1.06446 D41 1.00538 0.00371 0.00814 0.00000 0.00815 1.01353 D42 3.09169 0.00363 0.00505 0.00000 0.00506 3.09674 D43 0.88088 0.00122 -0.00514 0.00000 -0.00514 0.87574 D44 2.95384 0.00206 -0.00011 0.00000 -0.00011 2.95373 D45 -1.24304 0.00199 -0.00320 0.00000 -0.00320 -1.24624 D46 1.13061 0.00033 0.02935 0.00000 0.02934 1.15995 D47 -3.09346 0.00000 0.02435 0.00000 0.02434 -3.06912 D48 -1.03361 -0.00052 0.01601 0.00000 0.01601 -1.01760 D49 -1.03192 0.00108 0.01271 0.00000 0.01271 -1.01922 D50 1.02719 0.00074 0.00771 0.00000 0.00771 1.03490 D51 3.08704 0.00023 -0.00064 0.00000 -0.00063 3.08642 D52 -3.04214 0.00054 0.01519 0.00000 0.01519 -3.02695 D53 -0.98302 0.00020 0.01019 0.00000 0.01019 -0.97284 D54 1.07683 -0.00031 0.00185 0.00000 0.00186 1.07869 D55 0.10057 -0.00596 -0.03971 0.00000 -0.03972 0.06085 D56 2.21254 -0.00485 -0.02428 0.00000 -0.02430 2.18824 D57 -1.97217 -0.00537 -0.02985 0.00000 -0.02986 -2.00204 D58 2.32701 0.00582 -0.02323 0.00000 -0.02323 2.30378 D59 -1.84420 0.00692 -0.00780 0.00000 -0.00782 -1.85202 D60 0.25427 0.00640 -0.01337 0.00000 -0.01338 0.24089 D61 -1.99118 -0.00149 -0.03886 0.00000 -0.03883 -2.03001 D62 0.12079 -0.00039 -0.02343 0.00000 -0.02342 0.09738 D63 2.21927 -0.00091 -0.02900 0.00000 -0.02898 2.19029 D64 -1.05480 -0.00136 -0.03155 0.00000 -0.03155 -1.08635 D65 1.11372 0.00055 -0.02047 0.00000 -0.02047 1.09325 D66 -3.11762 -0.00029 -0.01916 0.00000 -0.01917 -3.13678 D67 3.06008 -0.00062 -0.04088 0.00000 -0.04091 3.01917 D68 -1.05459 0.00128 -0.02980 0.00000 -0.02983 -1.08442 D69 0.99727 0.00045 -0.02849 0.00000 -0.02853 0.96874 D70 1.04943 -0.00019 -0.04170 0.00000 -0.04167 1.00776 D71 -3.06524 0.00172 -0.03062 0.00000 -0.03059 -3.09582 D72 -1.01339 0.00088 -0.02931 0.00000 -0.02928 -1.04267 Item Value Threshold Converged? Maximum Force 0.032224 0.000450 NO RMS Force 0.005964 0.000300 NO Maximum Displacement 0.281206 0.001800 NO RMS Displacement 0.073109 0.001200 NO Predicted change in Energy=-1.073565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020986 0.012253 -0.011007 2 7 0 0.003439 -0.000617 1.483789 3 6 0 1.391424 -0.032466 2.046110 4 6 0 1.843939 -1.484335 2.276530 5 1 0 2.912863 -1.528581 2.513989 6 1 0 1.291116 -1.906866 3.122140 7 1 0 1.664364 -2.133583 1.421558 8 6 0 1.652809 0.729873 3.360083 9 1 0 1.131604 0.304394 4.218920 10 1 0 2.725193 0.651905 3.565415 11 1 0 1.421037 1.795925 3.307416 12 1 0 2.076711 0.449047 1.330489 13 6 0 -0.852793 1.043917 2.117143 14 6 0 -1.355666 0.565275 3.506020 15 1 0 -0.934683 -0.406355 3.764544 16 1 0 -1.114065 1.269848 4.306457 17 1 0 -2.444489 0.441515 3.503170 18 6 0 -2.078997 1.513233 1.318635 19 1 0 -1.825493 1.985378 0.366352 20 1 0 -2.800277 0.713850 1.140830 21 1 0 -2.579853 2.273865 1.925983 22 1 0 -0.259754 1.965224 2.249164 23 6 0 1.135616 -0.727511 -0.711521 24 1 0 1.034237 -0.539380 -1.784473 25 1 0 2.135350 -0.393552 -0.428047 26 1 0 1.075963 -1.809052 -0.568238 27 6 0 -1.328583 -0.620432 -0.553287 28 1 0 -1.134473 -1.175411 -1.477523 29 1 0 -1.723686 -1.329506 0.176805 30 1 0 -2.109488 0.103332 -0.787431 31 1 0 0.049439 1.058243 -0.366854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.495051 0.000000 3 C 2.495723 1.497905 0.000000 4 C 3.309161 2.493450 1.538111 0.000000 5 H 4.166203 3.443941 2.184502 1.095875 0.000000 6 H 3.901441 2.824198 2.163627 1.095082 1.772853 7 H 3.081763 2.704087 2.208904 1.088461 1.765838 8 C 3.831556 2.602790 1.541431 2.472516 2.721071 9 H 4.393870 2.974345 2.214065 2.734932 3.072372 10 H 4.554278 3.488107 2.134383 2.646007 2.428011 11 H 4.033962 2.926219 2.221437 3.464343 3.729264 12 H 2.527990 2.127006 1.101629 2.164980 2.451701 13 C 2.507041 1.491752 2.490012 3.699976 4.577707 14 C 3.802194 2.501363 3.167828 3.993747 4.856819 15 H 3.907027 2.499308 2.916091 3.331211 4.198439 16 H 4.627836 3.290950 3.616997 4.522822 5.221139 17 H 4.290346 3.204018 4.130607 4.858411 5.793184 18 C 2.873377 2.579837 3.868104 5.029155 5.966588 19 H 2.700346 2.921957 4.152329 5.399297 6.277919 20 H 3.089243 2.913574 4.352802 5.262184 6.289200 21 H 3.926146 3.470188 4.593978 5.815228 6.706286 22 H 2.996578 2.125935 2.599690 4.040511 4.726765 23 C 1.541330 2.574798 2.855355 3.162744 3.768851 24 H 2.136112 3.469055 3.880452 4.247387 4.794218 25 H 2.233469 2.890425 2.608689 2.930779 3.247830 26 H 2.197944 2.937952 3.176569 2.964445 3.599026 27 C 1.550538 2.511600 3.808019 4.338098 5.312512 28 H 2.191134 3.382951 4.483578 4.802008 5.695422 29 H 2.175954 2.541086 3.857528 4.142556 5.196119 30 H 2.230015 3.103821 4.505971 5.247678 6.227882 31 H 1.107105 2.132646 2.968664 4.083186 4.815611 6 7 8 9 10 6 H 0.000000 7 H 1.755760 0.000000 8 C 2.672047 3.457947 0.000000 9 H 2.473468 3.748706 1.091003 0.000000 10 H 2.966543 3.671570 1.094645 1.757088 0.000000 11 H 3.709699 4.365398 1.092226 1.771800 1.753901 12 H 3.062271 2.616927 2.092321 3.042562 2.335931 13 C 3.783317 4.112958 2.814528 2.983654 3.879839 14 C 3.642019 4.555150 3.016507 2.600538 4.082210 15 H 2.760145 3.902300 2.854771 2.231852 3.815005 16 H 4.156804 5.256011 2.973683 2.445975 3.958649 17 H 4.428863 5.277017 4.109924 3.649595 5.174336 18 C 5.129072 5.227104 4.325222 4.492316 5.373095 19 H 5.697121 5.500764 4.757867 5.139300 5.720218 20 H 5.247213 5.302802 4.975472 5.010188 6.034341 21 H 5.821830 6.139497 4.728211 4.786573 5.784635 22 H 4.261498 4.602976 2.533403 2.928168 3.516708 23 C 4.013978 2.608954 4.355389 5.037270 4.766731 24 H 5.100084 3.635544 5.334799 6.063180 5.735834 25 H 3.950529 2.582746 3.980560 4.805095 4.169968 26 H 3.697939 2.100197 4.712812 5.233224 5.085603 27 C 4.693241 3.891963 5.101617 5.448099 5.917403 28 H 5.251230 4.142011 5.899278 6.306694 6.608126 29 H 4.254101 3.697950 5.076911 5.211622 5.933059 30 H 5.557855 4.911759 5.634652 5.967298 6.528578 31 H 4.744124 3.999269 4.070464 4.771655 4.773627 11 12 13 14 15 11 H 0.000000 12 H 2.480368 0.000000 13 C 2.674429 3.091066 0.000000 14 C 3.043686 4.065421 1.552726 0.000000 15 H 3.257057 3.965455 2.196343 1.090011 0.000000 16 H 2.775173 4.439724 2.216395 1.093387 1.770735 17 H 4.100614 5.016158 2.194870 1.095838 1.751203 18 C 4.035518 4.289818 1.536701 2.491282 3.313117 19 H 4.384712 4.303146 2.213088 3.477778 4.249898 20 H 4.866670 4.887853 2.203367 2.775446 3.408691 21 H 4.259566 5.036681 2.128861 2.629530 3.642865 22 H 1.993394 2.932887 1.103600 2.177284 2.894182 23 C 4.754056 2.537667 3.884980 5.066106 4.942109 24 H 5.615211 3.430266 4.614143 5.909417 5.889476 25 H 4.388363 1.950862 4.180109 5.346346 5.196449 26 H 5.304303 3.115393 4.367013 5.305641 4.978279 27 C 5.320171 4.035893 3.182394 4.229020 4.341043 28 H 6.185071 4.564592 4.233956 5.283428 5.301946 29 H 5.427552 4.351696 3.186927 3.848286 3.787691 30 H 5.665443 4.704186 3.301595 4.383532 4.728680 31 H 3.990704 2.713286 2.642815 4.149276 4.492437 16 17 18 19 20 16 H 0.000000 17 H 1.761088 0.000000 18 C 3.149193 2.460560 0.000000 19 H 4.067252 3.550534 1.092715 0.000000 20 H 3.629551 2.404455 1.091271 1.779551 0.000000 21 H 2.970394 2.421434 1.094664 1.756341 1.760312 22 H 2.333635 2.944025 2.092804 2.448862 3.041151 23 C 5.850693 5.652202 4.413185 4.158093 4.582573 24 H 6.707305 6.404908 4.851260 4.379327 4.983119 25 H 5.978389 6.093170 4.944436 4.688139 5.296048 26 H 6.167537 5.833952 4.954961 4.867197 4.930638 27 C 5.218840 4.339104 2.935939 2.807651 2.610790 28 H 6.279661 5.397953 3.992422 3.723973 3.633178 29 H 4.917551 3.836766 3.084021 3.321859 2.502738 30 H 5.319711 4.316925 2.534613 2.225750 2.137314 31 H 4.820618 4.645117 2.752841 2.216426 3.242314 21 22 23 24 25 21 H 0.000000 22 H 2.362745 0.000000 23 C 5.456133 4.238341 0.000000 24 H 5.894360 4.921146 1.094027 0.000000 25 H 5.906751 4.297419 1.091492 1.753170 0.000000 26 H 6.021324 4.895616 1.092621 1.758702 1.773583 27 C 4.011161 3.960019 2.471595 2.665578 3.473614 28 H 5.056727 4.951456 2.437350 2.280801 3.521994 29 H 4.095965 4.158487 3.054035 3.475205 4.016717 30 H 3.506433 4.013610 3.350635 3.360086 4.288903 31 H 3.694323 2.785995 2.118369 2.351992 2.542139 26 27 28 29 30 26 H 0.000000 27 C 2.682328 0.000000 28 H 2.472717 1.095396 0.000000 29 H 2.936510 1.091753 1.762872 0.000000 30 H 3.721875 1.090169 1.749876 1.769637 0.000000 31 H 3.052161 2.179829 2.761239 3.023389 2.397854 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.335063 -0.598816 -0.338781 2 7 0 -0.024597 -0.024481 0.094805 3 6 0 1.144235 -0.879936 -0.286967 4 6 0 1.484424 -1.861182 0.847587 5 1 0 2.213450 -2.608304 0.514013 6 1 0 1.923808 -1.309244 1.685148 7 1 0 0.616260 -2.391136 1.235127 8 6 0 2.457949 -0.172082 -0.673111 9 1 0 2.924195 0.359425 0.157794 10 1 0 3.158838 -0.951617 -0.988273 11 1 0 2.358806 0.518032 -1.513868 12 1 0 0.886256 -1.451872 -1.192462 13 6 0 0.164501 1.409178 -0.271509 14 6 0 1.097419 2.112600 0.751144 15 1 0 1.473797 1.407105 1.491914 16 1 0 1.951797 2.600769 0.274465 17 1 0 0.552992 2.885026 1.305957 18 6 0 -1.105305 2.264647 -0.402708 19 1 0 -1.781639 1.924428 -1.190649 20 1 0 -1.659566 2.346834 0.533727 21 1 0 -0.780328 3.273136 -0.677720 22 1 0 0.622885 1.468036 -1.273683 23 6 0 -1.417669 -2.137405 -0.378997 24 1 0 -2.389350 -2.395812 -0.810224 25 1 0 -0.661179 -2.623749 -0.997499 26 1 0 -1.383821 -2.575306 0.621462 27 6 0 -2.484697 -0.129502 0.589796 28 1 0 -3.224124 -0.926812 0.721848 29 1 0 -2.084490 0.111712 1.576495 30 1 0 -3.030777 0.737934 0.218554 31 1 0 -1.550386 -0.272223 -1.374472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3161669 1.2567234 0.7504749 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.4187754593 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.05D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.001029 -0.002687 0.025735 Ang= 2.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 -0.001980 0.005578 -0.017427 Ang= -2.11 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.321690877 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000162560 0.001593116 -0.001005415 2 7 -0.000010574 0.001244315 -0.000365973 3 6 0.002332693 0.001001915 0.001223048 4 6 -0.000917698 -0.000976867 0.000445239 5 1 0.000990292 0.000422887 0.000540386 6 1 -0.000535790 -0.000657243 0.000897889 7 1 -0.000508059 0.000109146 -0.001933903 8 6 0.001858819 0.001217988 0.000188078 9 1 -0.000944433 -0.000667375 0.000453935 10 1 0.000980195 -0.000039919 0.000467012 11 1 -0.000088419 0.000328760 -0.000244234 12 1 -0.000605653 -0.001114982 -0.000192119 13 6 -0.000761408 0.001836511 -0.000842505 14 6 -0.001910673 -0.001615230 0.000240311 15 1 0.001365614 -0.000916410 0.000072373 16 1 0.000477607 0.001422756 0.000486059 17 1 -0.000673962 -0.000357118 -0.000192467 18 6 0.000166998 0.002082732 0.001086397 19 1 0.000374805 -0.000329732 -0.000781550 20 1 -0.000688809 -0.000729612 0.000724570 21 1 -0.000649433 0.001069834 0.000490605 22 1 -0.000380337 -0.001217473 0.000379579 23 6 0.000790337 0.000444111 -0.000865729 24 1 -0.000055799 0.000018818 -0.001067256 25 1 0.000131281 0.000099505 0.000746230 26 1 -0.000209836 -0.001456963 0.000592398 27 6 -0.000625670 -0.001855546 -0.003243158 28 1 0.000420671 -0.000188301 -0.000421364 29 1 -0.000162137 -0.000998947 0.001533959 30 1 0.000080720 0.000584616 0.000564916 31 1 -0.000403903 -0.000355294 0.000022690 ------------------------------------------------------------------- Cartesian Forces: Max 0.003243158 RMS 0.000955494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003186820 RMS 0.000980144 Search for a local minimum. Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00232 0.00590 0.00637 0.00821 0.01993 Eigenvalues --- 0.03616 0.03655 0.03852 0.04835 0.04896 Eigenvalues --- 0.04954 0.05049 0.05147 0.05183 0.05189 Eigenvalues --- 0.05211 0.05284 0.05301 0.05323 0.05465 Eigenvalues --- 0.05563 0.05586 0.05720 0.05769 0.05814 Eigenvalues --- 0.05871 0.14581 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16078 0.16258 Eigenvalues --- 0.16708 0.16995 0.18305 0.18604 0.18837 Eigenvalues --- 0.18978 0.27325 0.27490 0.27586 0.27673 Eigenvalues --- 0.27945 0.28322 0.29852 0.31810 0.31947 Eigenvalues --- 0.32040 0.32066 0.32097 0.32118 0.32123 Eigenvalues --- 0.32138 0.32153 0.32181 0.32213 0.32227 Eigenvalues --- 0.32244 0.32258 0.32270 0.32311 0.32393 Eigenvalues --- 0.32433 0.32576 0.32702 0.33631 0.34264 Eigenvalues --- 0.34454 0.59726 RFO step: Lambda=-2.05751202D-03 EMin= 2.26389631D-03 Quartic linear search produced a step of -0.01691. Iteration 1 RMS(Cart)= 0.08677333 RMS(Int)= 0.00240196 Iteration 2 RMS(Cart)= 0.00368421 RMS(Int)= 0.00018256 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00018254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82524 0.00313 -0.00018 0.01774 0.01757 2.84280 R2 2.91269 0.00120 -0.00002 0.00659 0.00657 2.91926 R3 2.93009 0.00178 0.00000 0.00629 0.00630 2.93639 R4 2.09213 -0.00037 0.00006 -0.00304 -0.00298 2.08914 R5 2.83063 0.00308 -0.00014 0.01492 0.01478 2.84541 R6 2.81900 0.00310 -0.00007 0.01046 0.01039 2.82939 R7 2.90661 0.00073 0.00002 0.00258 0.00260 2.90921 R8 2.91288 0.00147 0.00002 0.00524 0.00525 2.91814 R9 2.08178 -0.00074 0.00010 -0.00635 -0.00625 2.07553 R10 2.07090 0.00107 0.00008 0.00156 0.00164 2.07254 R11 2.06940 0.00121 0.00007 0.00210 0.00217 2.07158 R12 2.05689 0.00153 0.00009 0.00207 0.00216 2.05906 R13 2.06170 0.00107 0.00007 0.00197 0.00204 2.06374 R14 2.06858 0.00105 0.00008 0.00124 0.00132 2.06990 R15 2.06401 0.00036 0.00010 -0.00170 -0.00160 2.06241 R16 2.93423 0.00124 -0.00003 0.00558 0.00555 2.93978 R17 2.90394 0.00049 0.00001 0.00198 0.00199 2.90593 R18 2.08550 -0.00118 0.00009 -0.00675 -0.00667 2.07884 R19 2.05982 0.00136 0.00009 0.00246 0.00255 2.06237 R20 2.06620 0.00137 0.00008 0.00242 0.00250 2.06871 R21 2.07083 0.00071 0.00008 0.00027 0.00035 2.07118 R22 2.06493 0.00062 0.00009 -0.00025 -0.00016 2.06477 R23 2.06220 0.00088 0.00009 0.00085 0.00094 2.06314 R24 2.06862 0.00131 0.00008 0.00206 0.00215 2.07076 R25 2.06741 0.00105 0.00009 0.00132 0.00141 2.06882 R26 2.06262 0.00035 0.00012 -0.00308 -0.00296 2.05966 R27 2.06475 0.00153 0.00009 0.00232 0.00241 2.06716 R28 2.07000 0.00053 0.00008 -0.00052 -0.00044 2.06956 R29 2.06311 0.00173 0.00009 0.00357 0.00365 2.06677 R30 2.06012 0.00020 0.00009 -0.00127 -0.00118 2.05894 A1 2.02419 -0.00073 -0.00024 0.00789 0.00755 2.03174 A2 1.93900 0.00132 0.00016 -0.00454 -0.00435 1.93465 A3 1.90547 -0.00012 -0.00001 0.00421 0.00416 1.90963 A4 1.85254 -0.00132 0.00002 -0.01473 -0.01469 1.83784 A5 1.83345 0.00055 -0.00004 0.00434 0.00427 1.83771 A6 1.90366 0.00029 0.00012 0.00297 0.00311 1.90677 A7 1.97215 -0.00183 -0.00044 0.03023 0.02873 2.00088 A8 1.99226 0.00319 0.00006 0.02527 0.02419 2.01645 A9 1.96856 -0.00028 -0.00001 0.01101 0.00951 1.97807 A10 1.92722 -0.00236 0.00003 -0.01659 -0.01657 1.91065 A11 2.05626 0.00178 0.00015 0.00752 0.00765 2.06391 A12 1.89997 0.00014 -0.00013 0.00495 0.00472 1.90469 A13 1.86424 0.00083 -0.00003 0.00360 0.00361 1.86784 A14 1.90380 0.00021 0.00001 -0.00353 -0.00353 1.90027 A15 1.80502 -0.00052 -0.00005 0.00470 0.00461 1.80963 A16 1.93643 -0.00038 0.00004 -0.00447 -0.00446 1.93197 A17 1.90855 0.00073 0.00004 0.00467 0.00472 1.91327 A18 1.97886 -0.00176 0.00008 -0.01379 -0.01374 1.96512 A19 1.88547 -0.00002 -0.00001 0.00146 0.00146 1.88693 A20 1.88288 0.00096 -0.00008 0.00649 0.00636 1.88924 A21 1.86827 0.00057 -0.00008 0.00663 0.00657 1.87484 A22 1.97921 -0.00085 0.00006 -0.00892 -0.00888 1.97033 A23 1.86586 0.00059 0.00011 0.00286 0.00297 1.86883 A24 1.98846 -0.00022 0.00001 -0.00236 -0.00237 1.98609 A25 1.86771 0.00016 -0.00012 0.00553 0.00543 1.87315 A26 1.89360 0.00042 0.00003 -0.00059 -0.00060 1.89299 A27 1.86132 -0.00004 -0.00012 0.00500 0.00489 1.86620 A28 1.92817 -0.00178 0.00005 -0.01326 -0.01324 1.91493 A29 2.03894 0.00298 0.00014 0.01487 0.01501 2.05395 A30 1.90382 -0.00043 -0.00007 -0.00100 -0.00118 1.90264 A31 1.87602 -0.00089 -0.00011 0.00116 0.00110 1.87713 A32 1.90114 0.00079 0.00008 -0.00375 -0.00370 1.89744 A33 1.80904 -0.00064 -0.00009 0.00200 0.00189 1.81092 A34 1.94104 -0.00072 0.00011 -0.00903 -0.00896 1.93209 A35 1.96559 -0.00094 0.00000 -0.00779 -0.00783 1.95776 A36 1.93294 0.00027 0.00006 0.00241 0.00248 1.93542 A37 1.89172 0.00062 0.00003 0.00002 -0.00004 1.89168 A38 1.85844 0.00044 -0.00015 0.00961 0.00948 1.86792 A39 1.86945 0.00046 -0.00007 0.00623 0.00618 1.87562 A40 1.98197 -0.00023 -0.00002 -0.00070 -0.00073 1.98124 A41 1.96964 -0.00065 0.00001 -0.00611 -0.00612 1.96352 A42 1.86398 0.00047 0.00013 0.00095 0.00107 1.86505 A43 1.90483 0.00044 0.00007 -0.00061 -0.00055 1.90428 A44 1.86443 0.00011 -0.00014 0.00733 0.00718 1.87162 A45 1.87233 -0.00009 -0.00006 0.00004 -0.00002 1.87230 A46 1.86885 0.00049 0.00016 0.00025 0.00041 1.86926 A47 2.00692 -0.00068 -0.00005 -0.00150 -0.00157 2.00535 A48 1.95467 -0.00043 0.00002 -0.00483 -0.00482 1.94985 A49 1.86186 0.00030 -0.00012 0.00695 0.00684 1.86870 A50 1.86896 0.00011 -0.00003 0.00195 0.00193 1.87089 A51 1.89527 0.00030 0.00002 -0.00187 -0.00187 1.89340 A52 1.93091 -0.00013 0.00009 -0.00184 -0.00174 1.92917 A53 1.91381 -0.00071 0.00011 -0.00928 -0.00922 1.90460 A54 1.99138 -0.00069 0.00004 -0.00689 -0.00689 1.98450 A55 1.87477 0.00046 -0.00010 0.00688 0.00677 1.88154 A56 1.85676 0.00062 -0.00021 0.01258 0.01238 1.86914 A57 1.89187 0.00056 0.00005 -0.00003 -0.00006 1.89181 D1 0.54874 -0.00087 -0.00017 -0.11892 -0.11937 0.42937 D2 2.82899 -0.00001 -0.00054 -0.05026 -0.05047 2.77852 D3 2.66577 -0.00212 -0.00020 -0.13642 -0.13693 2.52885 D4 -1.33716 -0.00125 -0.00056 -0.06775 -0.06803 -1.40519 D5 -1.51728 -0.00101 0.00004 -0.13284 -0.13311 -1.65039 D6 0.76297 -0.00015 -0.00032 -0.06418 -0.06421 0.69876 D7 -3.04039 0.00011 0.00013 -0.00639 -0.00629 -3.04668 D8 -0.97533 0.00042 0.00006 0.00161 0.00164 -0.97369 D9 1.19904 -0.00008 0.00005 -0.00625 -0.00621 1.19282 D10 1.08020 -0.00008 0.00007 0.00569 0.00576 1.08596 D11 -3.13793 0.00023 0.00000 0.01369 0.01370 -3.12424 D12 -0.96356 -0.00028 -0.00001 0.00584 0.00584 -0.95772 D13 -0.93516 -0.00008 -0.00006 0.00681 0.00676 -0.92840 D14 1.12990 0.00023 -0.00013 0.01481 0.01469 1.14459 D15 -2.97892 -0.00028 -0.00013 0.00696 0.00684 -2.97208 D16 -2.51940 0.00058 0.00021 -0.02050 -0.02033 -2.53973 D17 -0.45468 0.00063 0.00020 -0.01891 -0.01875 -0.47343 D18 1.67100 0.00034 0.00038 -0.03068 -0.03031 1.64068 D19 -0.30458 -0.00039 0.00002 -0.02386 -0.02382 -0.32839 D20 1.76015 -0.00034 0.00002 -0.02227 -0.02224 1.73790 D21 -2.39736 -0.00063 0.00019 -0.03405 -0.03380 -2.43117 D22 1.66258 -0.00028 0.00004 -0.02480 -0.02477 1.63781 D23 -2.55588 -0.00023 0.00004 -0.02321 -0.02319 -2.57908 D24 -0.43021 -0.00052 0.00021 -0.03499 -0.03476 -0.46496 D25 -1.60141 0.00158 0.00011 0.00219 0.00234 -1.59907 D26 2.53412 0.00109 0.00000 0.00577 0.00584 2.53996 D27 0.48813 0.00050 0.00006 -0.00911 -0.00903 0.47910 D28 2.38969 -0.00102 0.00042 -0.07248 -0.07210 2.31759 D29 0.24204 -0.00151 0.00031 -0.06890 -0.06860 0.17343 D30 -1.80396 -0.00211 0.00037 -0.08377 -0.08347 -1.88743 D31 2.63767 -0.00016 0.00012 -0.03650 -0.03640 2.60127 D32 0.48659 0.00024 0.00012 -0.03838 -0.03821 0.44838 D33 -1.55626 -0.00054 0.00021 -0.04985 -0.04961 -1.60588 D34 -1.36351 -0.00007 -0.00046 0.04145 0.04093 -1.32258 D35 2.76860 0.00034 -0.00046 0.03956 0.03911 2.80771 D36 0.72574 -0.00044 -0.00037 0.02810 0.02771 0.75346 D37 2.96296 -0.00081 -0.00017 0.02752 0.02738 2.99034 D38 -1.24224 -0.00062 -0.00013 0.02953 0.02941 -1.21282 D39 0.84098 -0.00053 -0.00016 0.03225 0.03209 0.87306 D40 -1.06446 0.00042 0.00002 0.02820 0.02825 -1.03621 D41 1.01353 0.00062 0.00006 0.03020 0.03028 1.04381 D42 3.09674 0.00071 0.00004 0.03292 0.03295 3.12970 D43 0.87574 0.00032 -0.00004 0.03375 0.03370 0.90945 D44 2.95373 0.00052 0.00000 0.03576 0.03574 2.98946 D45 -1.24624 0.00061 -0.00002 0.03848 0.03841 -1.20783 D46 1.15995 -0.00089 0.00023 -0.03784 -0.03761 1.12235 D47 -3.06912 -0.00079 0.00019 -0.03427 -0.03409 -3.10321 D48 -1.01760 -0.00058 0.00012 -0.02756 -0.02746 -1.04505 D49 -1.01922 0.00027 0.00010 -0.02407 -0.02395 -1.04316 D50 1.03490 0.00037 0.00006 -0.02049 -0.02043 1.01447 D51 3.08642 0.00058 -0.00001 -0.01379 -0.01380 3.07262 D52 -3.02695 -0.00007 0.00012 -0.02366 -0.02352 -3.05047 D53 -0.97284 0.00003 0.00008 -0.02009 -0.02001 -0.99284 D54 1.07869 0.00025 0.00001 -0.01338 -0.01337 1.06531 D55 0.06085 -0.00053 -0.00031 0.06263 0.06230 0.12316 D56 2.18824 -0.00093 -0.00019 0.05046 0.05032 2.23855 D57 -2.00204 -0.00080 -0.00023 0.05484 0.05462 -1.94742 D58 2.30378 0.00138 -0.00018 0.07317 0.07297 2.37675 D59 -1.85202 0.00098 -0.00006 0.06101 0.06098 -1.79104 D60 0.24089 0.00112 -0.00010 0.06538 0.06528 0.30618 D61 -2.03001 0.00057 -0.00030 0.07428 0.07393 -1.95608 D62 0.09738 0.00018 -0.00018 0.06212 0.06195 0.15932 D63 2.19029 0.00031 -0.00023 0.06649 0.06625 2.25654 D64 -1.08635 -0.00007 -0.00025 0.08304 0.08279 -1.00357 D65 1.09325 -0.00019 -0.00016 0.07660 0.07644 1.16969 D66 -3.13678 -0.00037 -0.00015 0.07381 0.07366 -3.06312 D67 3.01917 0.00087 -0.00032 0.08892 0.08858 3.10775 D68 -1.08442 0.00074 -0.00023 0.08247 0.08223 -1.00218 D69 0.96874 0.00056 -0.00022 0.07969 0.07946 1.04819 D70 1.00776 0.00064 -0.00033 0.09174 0.09143 1.09919 D71 -3.09582 0.00051 -0.00024 0.08530 0.08508 -3.01075 D72 -1.04267 0.00033 -0.00023 0.08252 0.08230 -0.96037 Item Value Threshold Converged? Maximum Force 0.003187 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.346318 0.001800 NO RMS Displacement 0.086894 0.001200 NO Predicted change in Energy=-1.261467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033673 0.029206 -0.043797 2 7 0 0.010459 0.047398 1.459793 3 6 0 1.393724 -0.038540 2.048357 4 6 0 1.750605 -1.513564 2.307122 5 1 0 2.805455 -1.613154 2.590345 6 1 0 1.138742 -1.901500 3.129832 7 1 0 1.569221 -2.146641 1.439047 8 6 0 1.681206 0.732040 3.355319 9 1 0 1.098535 0.363916 4.202448 10 1 0 2.738702 0.576313 3.594549 11 1 0 1.529284 1.809701 3.273607 12 1 0 2.115236 0.381747 1.334852 13 6 0 -0.851178 1.079725 2.118305 14 6 0 -1.338045 0.553813 3.499055 15 1 0 -0.851710 -0.391720 3.745043 16 1 0 -1.137482 1.265512 4.306306 17 1 0 -2.417739 0.365719 3.487053 18 6 0 -2.086911 1.575289 1.348851 19 1 0 -1.849931 1.999688 0.370296 20 1 0 -2.843184 0.797316 1.227332 21 1 0 -2.535778 2.374506 1.949307 22 1 0 -0.258500 1.992739 2.277357 23 6 0 1.161560 -0.639668 -0.758255 24 1 0 1.023555 -0.482002 -1.832786 25 1 0 2.138318 -0.232075 -0.497963 26 1 0 1.180649 -1.720351 -0.589818 27 6 0 -1.291352 -0.729432 -0.550968 28 1 0 -1.067488 -1.267447 -1.478226 29 1 0 -1.591947 -1.466470 0.199076 30 1 0 -2.142026 -0.079931 -0.754948 31 1 0 -0.056486 1.067294 -0.423331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.504347 0.000000 3 C 2.533606 1.505728 0.000000 4 C 3.330256 2.486499 1.539487 0.000000 5 H 4.206744 3.442032 2.183150 1.096741 0.000000 6 H 3.895395 2.803614 2.169153 1.096231 1.775421 7 H 3.082598 2.691464 2.201397 1.089605 1.771544 8 C 3.871534 2.617852 1.544211 2.479167 2.710914 9 H 4.407326 2.967533 2.211157 2.746341 3.069407 10 H 4.606837 3.504318 2.139560 2.646014 2.409699 11 H 4.076539 2.949994 2.221623 3.468021 3.716369 12 H 2.577357 2.134827 1.098321 2.161127 2.456073 13 C 2.539013 1.497249 2.508982 3.678325 4.565674 14 C 3.811613 2.496699 3.149281 3.903141 4.763411 15 H 3.898932 2.481638 2.836451 3.177767 4.024933 16 H 4.655130 3.302152 3.633991 4.478956 5.174746 17 H 4.273630 3.179191 4.093962 4.722186 5.657012 18 C 2.923290 2.597253 3.899817 5.018549 5.970153 19 H 2.711653 2.908520 4.182291 5.390556 6.297131 20 H 3.177910 2.959678 4.395922 5.254428 6.290890 21 H 3.966538 3.484018 4.612330 5.798121 6.696352 22 H 3.048567 2.127228 2.628380 4.041232 4.742178 23 C 1.544806 2.591684 2.879640 3.241481 3.855280 24 H 2.139988 3.485356 3.923896 4.327998 4.900894 25 H 2.234296 2.904943 2.660004 3.108221 3.448202 26 H 2.198560 2.948760 3.135898 2.959708 3.572803 27 C 1.553869 2.518201 3.800455 4.247004 5.237617 28 H 2.192640 3.394516 4.472646 4.725577 5.627830 29 H 2.173535 2.539470 3.791182 3.952054 5.007677 30 H 2.227734 3.091032 4.512401 5.155982 6.165981 31 H 1.105528 2.142621 3.071680 4.169146 4.945478 6 7 8 9 10 6 H 0.000000 7 H 1.761862 0.000000 8 C 2.698267 3.459977 0.000000 9 H 2.506837 3.763088 1.092085 0.000000 10 H 2.985865 3.664471 1.095344 1.762045 0.000000 11 H 3.734463 4.361176 1.091381 1.771606 1.756970 12 H 3.064100 2.588771 2.096037 3.042549 2.352189 13 C 3.724334 4.090130 2.839729 2.942348 3.914071 14 C 3.507044 4.470826 3.027921 2.543176 4.077927 15 H 2.572901 3.776014 2.798283 2.140948 3.721665 16 H 4.073727 5.214423 3.022247 2.413179 4.000799 17 H 4.232782 5.138301 4.117390 3.588311 5.161859 18 C 5.066043 5.218065 4.351517 4.444942 5.415501 19 H 5.636175 5.479496 4.794396 5.104370 5.785962 20 H 5.172895 5.308581 5.000270 4.957449 6.067125 21 H 5.760205 6.127982 4.738937 4.725182 5.810375 22 H 4.224227 4.601934 2.552220 2.863667 3.567139 23 C 4.087781 2.695420 4.367276 5.061593 4.786740 24 H 5.162928 3.711290 5.368691 6.094691 5.789450 25 H 4.116677 2.782345 3.998281 4.850796 4.214570 26 H 3.724294 2.109267 4.672139 5.226541 5.021067 27 C 4.563703 3.761851 5.121629 5.431568 5.927192 28 H 5.148171 4.029355 5.909012 6.294685 6.604512 29 H 4.029298 3.463113 5.050629 5.159069 5.869984 30 H 5.401209 4.781032 5.671922 5.939193 6.570410 31 H 4.781973 4.054720 4.172549 4.819403 4.919095 11 12 13 14 15 11 H 0.000000 12 H 2.478137 0.000000 13 C 2.744847 3.146519 0.000000 14 C 3.138416 4.079035 1.555665 0.000000 15 H 3.276834 3.900005 2.193496 1.091359 0.000000 16 H 2.911056 4.493412 2.214460 1.094712 1.772878 17 H 4.208282 5.017977 2.199406 1.096021 1.758613 18 C 4.103231 4.368384 1.537752 2.495514 3.337152 19 H 4.459194 4.389835 2.213454 3.484496 4.254902 20 H 4.932610 4.976966 2.200381 2.735958 3.423251 21 H 4.312482 5.097114 2.131407 2.674174 3.703074 22 H 2.054797 3.019641 1.100072 2.174505 2.862105 23 C 4.731865 2.516721 3.909222 5.079085 4.939071 24 H 5.619868 3.460024 4.643785 5.922719 5.885317 25 H 4.331802 1.933008 4.183630 5.355265 5.193155 26 H 5.244890 2.999437 4.393481 5.313617 4.968578 27 C 5.388002 4.049182 3.254508 4.248716 4.331633 28 H 6.228321 4.556641 4.300121 5.306931 5.300566 29 H 5.470660 4.295242 3.273421 3.877611 3.778482 30 H 5.768751 4.764944 3.356587 4.375449 4.691700 31 H 4.090622 2.877075 2.663006 4.158264 4.487365 16 17 18 19 20 16 H 0.000000 17 H 1.766312 0.000000 18 C 3.121525 2.478793 0.000000 19 H 4.066789 3.564609 1.092632 0.000000 20 H 3.550874 2.339577 1.091768 1.779539 0.000000 21 H 2.956441 2.532552 1.095800 1.761860 1.761611 22 H 2.327682 2.961903 2.092719 2.483864 3.035157 23 C 5.879207 5.643122 4.460773 4.160397 4.695258 24 H 6.738868 6.392326 4.902067 4.389678 5.094374 25 H 6.004551 6.082381 4.952761 4.651964 5.371373 26 H 6.185559 5.824171 5.029575 4.893355 5.082510 27 C 5.253245 4.332865 3.090949 2.934081 2.810960 28 H 6.315187 5.398556 4.136754 3.834504 3.838800 29 H 4.953746 3.853523 3.289265 3.479960 2.783457 30 H 5.332505 4.274247 2.677454 2.382500 2.278292 31 H 4.855647 4.621561 2.742501 2.171554 3.250117 21 22 23 24 25 21 H 0.000000 22 H 2.332243 0.000000 23 C 5.485111 4.261581 0.000000 24 H 5.927286 4.966013 1.094771 0.000000 25 H 5.884774 4.289164 1.089927 1.756962 0.000000 26 H 6.084968 4.907023 1.093896 1.761578 1.772155 27 C 4.175452 4.059115 2.463291 2.657644 3.465950 28 H 5.212262 5.038618 2.425102 2.261658 3.508576 29 H 4.325184 4.250113 3.030162 3.455213 3.990548 30 H 3.673186 4.127772 3.350671 3.368130 4.290750 31 H 3.672206 2.861987 2.123566 2.356559 2.551685 26 27 28 29 30 26 H 0.000000 27 C 2.663497 0.000000 28 H 2.459372 1.095163 0.000000 29 H 2.893804 1.093686 1.768618 0.000000 30 H 3.709234 1.089544 1.757259 1.770660 0.000000 31 H 3.054371 2.183897 2.754259 3.027373 2.403242 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.469585 -0.253886 -0.347886 2 7 0 -0.039870 -0.008101 0.050317 3 6 0 0.906772 -1.130257 -0.284127 4 6 0 1.003518 -2.093903 0.912555 5 1 0 1.563902 -2.996186 0.639253 6 1 0 1.530303 -1.602808 1.739021 7 1 0 0.025838 -2.399076 1.284377 8 6 0 2.351834 -0.770334 -0.692587 9 1 0 2.913569 -0.290401 0.111631 10 1 0 2.862056 -1.709741 -0.931258 11 1 0 2.414162 -0.140171 -1.581475 12 1 0 0.520516 -1.680161 -1.152874 13 6 0 0.501318 1.345741 -0.290244 14 6 0 1.566056 1.765607 0.763387 15 1 0 1.779356 0.941186 1.445954 16 1 0 2.505630 2.080712 0.298302 17 1 0 1.204223 2.601493 1.373006 18 6 0 -0.501951 2.503602 -0.422489 19 1 0 -1.279596 2.323587 -1.168616 20 1 0 -0.972049 2.759861 0.528982 21 1 0 0.066605 3.380789 -0.751222 22 1 0 0.981504 1.301419 -1.278988 23 6 0 -1.902939 -1.731119 -0.476004 24 1 0 -2.926944 -1.733782 -0.863211 25 1 0 -1.300569 -2.328322 -1.160430 26 1 0 -1.923427 -2.232703 0.495902 27 6 0 -2.446835 0.371972 0.685456 28 1 0 -3.344406 -0.246908 0.789069 29 1 0 -1.956153 0.415586 1.661918 30 1 0 -2.778630 1.375846 0.422292 31 1 0 -1.655928 0.191949 -1.342220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3039408 1.2343685 0.7516265 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.0389449702 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.16D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992891 -0.001976 -0.000906 0.119006 Ang= -13.67 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.322135210 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.000298831 -0.000333016 0.001900227 2 7 0.000499959 0.003117399 -0.002078867 3 6 -0.001585584 -0.001427573 0.000010359 4 6 0.000039592 0.000566622 0.000232059 5 1 0.000674797 -0.000518233 0.000148979 6 1 -0.000199688 -0.000356266 -0.000043056 7 1 -0.000156184 -0.000472580 -0.001207834 8 6 -0.000664996 -0.000167269 -0.001164201 9 1 0.000913556 0.000229391 0.000370065 10 1 0.000328497 0.000135629 0.000110092 11 1 -0.000374513 0.001434985 -0.000595215 12 1 -0.000465332 -0.000827023 -0.000835167 13 6 0.001428642 -0.001973583 0.000125690 14 6 -0.000550550 -0.000629648 -0.000594666 15 1 -0.000766137 0.000033274 0.000376177 16 1 -0.000436019 0.000883950 0.000308765 17 1 -0.000385836 -0.000596243 -0.000125370 18 6 0.002388824 -0.000820971 -0.000671224 19 1 0.000133866 0.000225333 -0.000914808 20 1 -0.000595507 -0.001753851 -0.001008296 21 1 -0.000526035 0.000229902 -0.000114072 22 1 0.001276702 0.000263906 0.000771789 23 6 -0.000203085 0.001014031 0.001700679 24 1 0.000329398 0.000058042 -0.000252527 25 1 0.001428391 0.000889506 0.000420164 26 1 0.000254157 -0.000453229 0.000188865 27 6 -0.000039850 0.000330276 0.002038255 28 1 -0.000824709 0.000387180 -0.000739249 29 1 0.000044060 -0.000316671 0.000394468 30 1 -0.001881450 0.001658116 0.000812964 31 1 -0.000383797 -0.000811387 0.000434953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117399 RMS 0.000917158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007324299 RMS 0.001708289 Search for a local minimum. Step number 5 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -4.44D-04 DEPred=-1.26D-03 R= 3.52D-01 Trust test= 3.52D-01 RLast= 4.61D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00230 0.00230 0.00230 0.00232 Eigenvalues --- 0.00263 0.00489 0.00702 0.00881 0.01853 Eigenvalues --- 0.03639 0.03822 0.03997 0.04845 0.04957 Eigenvalues --- 0.04991 0.05065 0.05158 0.05189 0.05274 Eigenvalues --- 0.05287 0.05334 0.05365 0.05475 0.05574 Eigenvalues --- 0.05588 0.05691 0.05763 0.05788 0.05845 Eigenvalues --- 0.05926 0.14568 0.15972 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16076 0.16237 Eigenvalues --- 0.16679 0.17250 0.18712 0.18945 0.19061 Eigenvalues --- 0.25449 0.27272 0.27567 0.27615 0.27854 Eigenvalues --- 0.27926 0.28371 0.31076 0.31784 0.31933 Eigenvalues --- 0.32007 0.32041 0.32069 0.32099 0.32120 Eigenvalues --- 0.32123 0.32130 0.32151 0.32202 0.32228 Eigenvalues --- 0.32239 0.32247 0.32270 0.32316 0.32340 Eigenvalues --- 0.32410 0.32560 0.32701 0.33854 0.34036 Eigenvalues --- 0.46671 0.59684 RFO step: Lambda=-1.64219856D-03 EMin= 1.68704195D-03 Quartic linear search produced a step of -0.36856. Iteration 1 RMS(Cart)= 0.09161585 RMS(Int)= 0.00251275 Iteration 2 RMS(Cart)= 0.00383380 RMS(Int)= 0.00008101 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00008094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84280 -0.00692 -0.00647 0.00896 0.00248 2.84529 R2 2.91926 -0.00018 -0.00242 0.00794 0.00551 2.92478 R3 2.93639 0.00036 -0.00232 0.00847 0.00615 2.94254 R4 2.08914 -0.00091 0.00110 -0.00430 -0.00321 2.08594 R5 2.84541 -0.00246 -0.00545 0.01270 0.00725 2.85266 R6 2.82939 -0.00479 -0.00383 0.00424 0.00041 2.82980 R7 2.90921 0.00068 -0.00096 0.00495 0.00399 2.91320 R8 2.91814 -0.00022 -0.00194 0.00651 0.00457 2.92271 R9 2.07553 -0.00008 0.00230 -0.00647 -0.00416 2.07136 R10 2.07254 0.00073 -0.00060 0.00452 0.00392 2.07646 R11 2.07158 0.00021 -0.00080 0.00436 0.00356 2.07513 R12 2.05906 0.00125 -0.00080 0.00617 0.00537 2.06443 R13 2.06374 -0.00028 -0.00075 0.00348 0.00273 2.06647 R14 2.06990 0.00032 -0.00049 0.00358 0.00309 2.07299 R15 2.06241 0.00152 0.00059 0.00205 0.00264 2.06505 R16 2.93978 0.00072 -0.00205 0.00786 0.00582 2.94560 R17 2.90593 -0.00044 -0.00073 0.00196 0.00123 2.90716 R18 2.07884 0.00102 0.00246 -0.00542 -0.00296 2.07588 R19 2.06237 -0.00030 -0.00094 0.00425 0.00331 2.06568 R20 2.06871 0.00072 -0.00092 0.00573 0.00481 2.07352 R21 2.07118 0.00049 -0.00013 0.00249 0.00236 2.07354 R22 2.06477 0.00095 0.00006 0.00289 0.00294 2.06772 R23 2.06314 0.00177 -0.00035 0.00559 0.00525 2.06839 R24 2.07076 0.00032 -0.00079 0.00460 0.00380 2.07457 R25 2.06882 0.00021 -0.00052 0.00356 0.00304 2.07186 R26 2.05966 0.00171 0.00109 0.00087 0.00196 2.06162 R27 2.06716 0.00049 -0.00089 0.00529 0.00440 2.07157 R28 2.06956 0.00027 0.00016 0.00123 0.00140 2.07095 R29 2.06677 0.00048 -0.00135 0.00683 0.00548 2.07225 R30 2.05894 0.00230 0.00044 0.00384 0.00427 2.06321 A1 2.03174 -0.00142 -0.00278 0.00776 0.00505 2.03680 A2 1.93465 -0.00392 0.00160 -0.01454 -0.01299 1.92166 A3 1.90963 0.00126 -0.00153 -0.00154 -0.00313 1.90650 A4 1.83784 0.00628 0.00542 0.00422 0.00965 1.84749 A5 1.83771 -0.00095 -0.00157 0.00679 0.00524 1.84295 A6 1.90677 -0.00105 -0.00115 -0.00199 -0.00323 1.90354 A7 2.00088 -0.00081 -0.01059 0.02747 0.01668 2.01756 A8 2.01645 -0.00672 -0.00892 0.00898 -0.00043 2.01602 A9 1.97807 0.00732 -0.00351 0.02962 0.02619 2.00426 A10 1.91065 -0.00059 0.00611 -0.01746 -0.01150 1.89915 A11 2.06391 -0.00034 -0.00282 0.01379 0.01102 2.07493 A12 1.90469 -0.00026 -0.00174 -0.00463 -0.00641 1.89828 A13 1.86784 0.00215 -0.00133 0.01476 0.01343 1.88128 A14 1.90027 -0.00049 0.00130 -0.00744 -0.00620 1.89407 A15 1.80963 -0.00049 -0.00170 0.00061 -0.00102 1.80861 A16 1.93197 0.00071 0.00164 -0.00227 -0.00064 1.93133 A17 1.91327 0.00033 -0.00174 0.00782 0.00608 1.91935 A18 1.96512 -0.00066 0.00506 -0.01855 -0.01349 1.95163 A19 1.88693 -0.00027 -0.00054 0.00196 0.00142 1.88834 A20 1.88924 -0.00014 -0.00234 0.00583 0.00347 1.89271 A21 1.87484 0.00001 -0.00242 0.00612 0.00371 1.87855 A22 1.97033 0.00131 0.00327 -0.00551 -0.00224 1.96809 A23 1.86883 0.00007 -0.00110 0.00525 0.00415 1.87298 A24 1.98609 -0.00099 0.00087 -0.00593 -0.00505 1.98104 A25 1.87315 -0.00059 -0.00200 0.00322 0.00122 1.87436 A26 1.89299 -0.00002 0.00022 0.00073 0.00096 1.89395 A27 1.86620 0.00017 -0.00180 0.00333 0.00154 1.86774 A28 1.91493 0.00401 0.00488 -0.00679 -0.00198 1.91295 A29 2.05395 -0.00631 -0.00553 -0.00712 -0.01267 2.04128 A30 1.90264 0.00082 0.00043 0.00495 0.00546 1.90809 A31 1.87713 0.00067 -0.00041 -0.00168 -0.00219 1.87494 A32 1.89744 -0.00098 0.00137 0.00483 0.00620 1.90364 A33 1.81092 0.00182 -0.00070 0.00744 0.00678 1.81770 A34 1.93209 0.00113 0.00330 -0.00519 -0.00188 1.93021 A35 1.95776 -0.00035 0.00289 -0.01054 -0.00765 1.95011 A36 1.93542 -0.00023 -0.00092 0.00222 0.00130 1.93672 A37 1.89168 0.00000 0.00001 0.00265 0.00268 1.89436 A38 1.86792 -0.00064 -0.00349 0.00645 0.00296 1.87087 A39 1.87562 0.00006 -0.00228 0.00548 0.00320 1.87883 A40 1.98124 -0.00009 0.00027 -0.00269 -0.00245 1.97879 A41 1.96352 -0.00059 0.00225 -0.01038 -0.00814 1.95538 A42 1.86505 0.00097 -0.00039 0.00862 0.00823 1.87329 A43 1.90428 -0.00015 0.00020 -0.00307 -0.00291 1.90137 A44 1.87162 -0.00024 -0.00265 0.00734 0.00468 1.87630 A45 1.87230 0.00016 0.00001 0.00165 0.00168 1.87399 A46 1.86926 0.00049 -0.00015 0.00478 0.00464 1.87389 A47 2.00535 -0.00050 0.00058 -0.00460 -0.00403 2.00132 A48 1.94985 0.00025 0.00178 -0.00458 -0.00281 1.94704 A49 1.86870 -0.00016 -0.00252 0.00518 0.00267 1.87136 A50 1.87089 -0.00011 -0.00071 0.00257 0.00186 1.87275 A51 1.89340 0.00003 0.00069 -0.00228 -0.00160 1.89180 A52 1.92917 0.00134 0.00064 0.00548 0.00614 1.93531 A53 1.90460 -0.00031 0.00340 -0.01129 -0.00793 1.89667 A54 1.98450 -0.00104 0.00254 -0.01299 -0.01048 1.97402 A55 1.88154 -0.00003 -0.00250 0.00906 0.00659 1.88813 A56 1.86914 -0.00005 -0.00456 0.01282 0.00828 1.87742 A57 1.89181 0.00012 0.00002 -0.00169 -0.00176 1.89006 D1 0.42937 -0.00303 0.04399 -0.09498 -0.05078 0.37859 D2 2.77852 0.00008 0.01860 -0.00754 0.01086 2.78938 D3 2.52885 0.00119 0.05047 -0.09527 -0.04462 2.48423 D4 -1.40519 0.00430 0.02507 -0.00783 0.01702 -1.38817 D5 -1.65039 -0.00178 0.04906 -0.10797 -0.05869 -1.70907 D6 0.69876 0.00133 0.02366 -0.02053 0.00295 0.70171 D7 -3.04668 -0.00027 0.00232 -0.01032 -0.00798 -3.05466 D8 -0.97369 -0.00043 -0.00061 -0.00324 -0.00384 -0.97753 D9 1.19282 -0.00058 0.00229 -0.01380 -0.01149 1.18134 D10 1.08596 0.00087 -0.00212 0.00016 -0.00196 1.08400 D11 -3.12424 0.00071 -0.00505 0.00724 0.00218 -3.12206 D12 -0.95772 0.00056 -0.00215 -0.00332 -0.00547 -0.96319 D13 -0.92840 -0.00025 -0.00249 -0.00236 -0.00486 -0.93326 D14 1.14459 -0.00041 -0.00542 0.00471 -0.00072 1.14387 D15 -2.97208 -0.00056 -0.00252 -0.00584 -0.00837 -2.98045 D16 -2.53973 -0.00113 0.00749 -0.08398 -0.07645 -2.61618 D17 -0.47343 -0.00056 0.00691 -0.07655 -0.06962 -0.54306 D18 1.64068 -0.00132 0.01117 -0.09557 -0.08433 1.55636 D19 -0.32839 -0.00108 0.00878 -0.08059 -0.07183 -0.40023 D20 1.73790 -0.00050 0.00820 -0.07315 -0.06500 1.67290 D21 -2.43117 -0.00127 0.01246 -0.09217 -0.07971 -2.51087 D22 1.63781 0.00045 0.00913 -0.07160 -0.06249 1.57533 D23 -2.57908 0.00103 0.00855 -0.06416 -0.05566 -2.63474 D24 -0.46496 0.00027 0.01281 -0.08318 -0.07036 -0.53532 D25 -1.59907 -0.00134 -0.00086 -0.03799 -0.03866 -1.63773 D26 2.53996 -0.00352 -0.00215 -0.05365 -0.05555 2.48441 D27 0.47910 -0.00243 0.00333 -0.06016 -0.05655 0.42255 D28 2.31759 0.00190 0.02657 -0.11413 -0.08784 2.22974 D29 0.17343 -0.00028 0.02528 -0.12979 -0.10474 0.06870 D30 -1.88743 0.00081 0.03076 -0.13629 -0.10574 -1.99316 D31 2.60127 -0.00192 0.01341 -0.13540 -0.12197 2.47931 D32 0.44838 -0.00141 0.01408 -0.12172 -0.10768 0.34070 D33 -1.60588 -0.00024 0.01829 -0.13057 -0.11229 -1.71817 D34 -1.32258 -0.00239 -0.01509 -0.04990 -0.06494 -1.38751 D35 2.80771 -0.00188 -0.01442 -0.03622 -0.05065 2.75706 D36 0.75346 -0.00070 -0.01021 -0.04507 -0.05527 0.69819 D37 2.99034 -0.00062 -0.01009 0.01494 0.00489 2.99523 D38 -1.21282 -0.00030 -0.01084 0.02090 0.01010 -1.20272 D39 0.87306 -0.00049 -0.01183 0.02196 0.01016 0.88323 D40 -1.03621 0.00007 -0.01041 0.03083 0.02040 -1.01581 D41 1.04381 0.00039 -0.01116 0.03679 0.02561 1.06942 D42 3.12970 0.00020 -0.01214 0.03785 0.02568 -3.12781 D43 0.90945 0.00032 -0.01242 0.03529 0.02285 0.93229 D44 2.98946 0.00065 -0.01317 0.04125 0.02806 3.01753 D45 -1.20783 0.00046 -0.01416 0.04231 0.02813 -1.17971 D46 1.12235 0.00079 0.01386 -0.00248 0.01143 1.13378 D47 -3.10321 0.00086 0.01257 0.00169 0.01431 -3.08890 D48 -1.04505 0.00054 0.01012 0.00584 0.01601 -1.02904 D49 -1.04316 -0.00001 0.00883 -0.00162 0.00715 -1.03601 D50 1.01447 0.00006 0.00753 0.00255 0.01003 1.02450 D51 3.07262 -0.00026 0.00508 0.00670 0.01174 3.08436 D52 -3.05047 -0.00013 0.00867 0.00039 0.00906 -3.04142 D53 -0.99284 -0.00005 0.00737 0.00456 0.01193 -0.98091 D54 1.06531 -0.00037 0.00493 0.00871 0.01364 1.07895 D55 0.12316 0.00243 -0.02296 0.07892 0.05596 0.17912 D56 2.23855 0.00299 -0.01854 0.07140 0.05285 2.29140 D57 -1.94742 0.00266 -0.02013 0.07278 0.05265 -1.89477 D58 2.37675 -0.00231 -0.02689 0.06391 0.03701 2.41376 D59 -1.79104 -0.00176 -0.02247 0.05639 0.03390 -1.75714 D60 0.30618 -0.00209 -0.02406 0.05777 0.03370 0.33988 D61 -1.95608 -0.00034 -0.02725 0.07400 0.04676 -1.90932 D62 0.15932 0.00021 -0.02283 0.06648 0.04365 0.20297 D63 2.25654 -0.00012 -0.02442 0.06786 0.04345 2.29998 D64 -1.00357 0.00101 -0.03051 0.02751 -0.00298 -1.00655 D65 1.16969 0.00025 -0.02817 0.01276 -0.01537 1.15432 D66 -3.06312 0.00071 -0.02715 0.01437 -0.01276 -3.07588 D67 3.10775 -0.00029 -0.03265 0.04342 0.01075 3.11850 D68 -1.00218 -0.00105 -0.03031 0.02866 -0.00164 -1.00382 D69 1.04819 -0.00058 -0.02928 0.03027 0.00097 1.04916 D70 1.09919 -0.00031 -0.03370 0.03521 0.00150 1.10068 D71 -3.01075 -0.00107 -0.03136 0.02046 -0.01089 -3.02164 D72 -0.96037 -0.00061 -0.03033 0.02207 -0.00828 -0.96865 Item Value Threshold Converged? Maximum Force 0.007324 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.319774 0.001800 NO RMS Displacement 0.092193 0.001200 NO Predicted change in Energy=-1.340015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041734 0.042382 -0.035036 2 7 0 0.036654 0.070753 1.468317 3 6 0 1.424521 -0.042192 2.051286 4 6 0 1.711872 -1.523389 2.367529 5 1 0 2.763835 -1.661754 2.653220 6 1 0 1.082811 -1.857316 3.203369 7 1 0 1.497785 -2.169910 1.513352 8 6 0 1.776262 0.786365 3.308999 9 1 0 1.198566 0.487194 4.187958 10 1 0 2.834281 0.604369 3.534469 11 1 0 1.660180 1.863729 3.167670 12 1 0 2.149636 0.301454 1.304568 13 6 0 -0.848595 1.073574 2.141437 14 6 0 -1.424813 0.464000 3.455237 15 1 0 -0.924392 -0.478115 3.693748 16 1 0 -1.306699 1.146892 4.305932 17 1 0 -2.494941 0.245337 3.350255 18 6 0 -2.035169 1.615069 1.325650 19 1 0 -1.735713 2.089078 0.386026 20 1 0 -2.775053 0.837477 1.111294 21 1 0 -2.531128 2.379604 1.937781 22 1 0 -0.261735 1.968758 2.388335 23 6 0 1.153314 -0.597713 -0.781755 24 1 0 0.981486 -0.457249 -1.855438 25 1 0 2.124001 -0.157158 -0.549644 26 1 0 1.210839 -1.677113 -0.599278 27 6 0 -1.301983 -0.750761 -0.490380 28 1 0 -1.129774 -1.236000 -1.457793 29 1 0 -1.512674 -1.530811 0.250992 30 1 0 -2.190130 -0.123575 -0.589743 31 1 0 -0.109691 1.076452 -0.415199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.505662 0.000000 3 C 2.551430 1.509565 0.000000 4 C 3.361412 2.481175 1.541598 0.000000 5 H 4.242879 3.441379 2.186107 1.098813 0.000000 6 H 3.919276 2.796838 2.176863 1.098114 1.779536 7 H 3.108354 2.675351 2.195888 1.092447 1.777753 8 C 3.878297 2.631815 1.546632 2.495090 2.720043 9 H 4.423786 2.986623 2.212843 2.760415 3.069766 10 H 4.618296 3.518586 2.145995 2.673744 2.432462 11 H 4.058465 2.956079 2.221348 3.480728 3.729845 12 H 2.581426 2.131837 1.096117 2.156751 2.459734 13 C 2.539963 1.497467 2.533795 3.653947 4.559999 14 C 3.777919 2.497675 3.216522 3.869318 4.765169 15 H 3.867019 2.485440 2.899155 3.130710 4.010825 16 H 4.654469 3.318845 3.735895 4.472089 5.214326 17 H 4.185643 3.159294 4.139103 4.668128 5.637160 18 C 2.880728 2.587994 3.904166 4.997574 5.960742 19 H 2.689948 2.895906 4.159626 5.372347 6.281309 20 H 3.068759 2.936159 4.392474 5.223439 6.269208 21 H 3.943563 3.484924 4.639519 5.781098 6.699333 22 H 3.103554 2.130233 2.645937 4.011315 4.733376 23 C 1.547724 2.599345 2.899703 3.329692 3.940179 24 H 2.147201 3.495545 3.953612 4.416284 4.995558 25 H 2.234960 2.912237 2.695798 3.247512 3.596044 26 H 2.200903 2.951050 3.121557 3.012741 3.604272 27 C 1.557126 2.510642 3.794201 4.224680 5.219483 28 H 2.200529 3.410318 4.501470 4.773953 5.678193 29 H 2.172652 2.539154 3.752887 3.857134 4.906768 30 H 2.225050 3.038410 4.477428 5.092205 6.117562 31 H 1.103831 2.140206 3.112672 4.221474 5.016984 6 7 8 9 10 6 H 0.000000 7 H 1.768072 0.000000 8 C 2.735156 3.470081 0.000000 9 H 2.545494 3.781964 1.093529 0.000000 10 H 3.039270 3.683444 1.096980 1.765317 0.000000 11 H 3.765741 4.362727 1.092778 1.774522 1.760410 12 H 3.066570 2.564399 2.095779 3.041870 2.352224 13 C 3.667171 4.052182 2.887137 2.953466 3.965383 14 C 3.426386 4.387480 3.220588 2.723883 4.262143 15 H 2.484256 3.671953 3.006738 2.383907 3.914686 16 H 3.993829 5.163798 3.260139 2.593352 4.247023 17 H 4.152473 5.014927 4.305529 3.795027 5.344478 18 C 5.030416 5.181029 4.375777 4.463401 5.441685 19 H 5.608523 5.464921 4.751294 5.062679 5.744728 20 H 5.149933 5.240532 5.054403 5.037679 6.114798 21 H 5.710846 6.091827 4.792938 4.749224 5.872690 22 H 4.136535 4.581493 2.529645 2.750664 3.572184 23 C 4.180046 2.803209 4.363255 5.086955 4.785440 24 H 5.249951 3.814252 5.371187 6.120599 5.797498 25 H 4.249673 2.949453 3.987516 4.869958 4.214783 26 H 3.809067 2.188240 4.654359 5.253761 4.992853 27 C 4.533816 3.723926 5.125781 5.447213 5.928277 28 H 5.196922 4.074795 5.937786 6.345476 6.635010 29 H 3.944576 3.326389 5.053495 5.188725 5.851174 30 H 5.301481 4.712877 5.635640 5.889204 6.540927 31 H 4.808648 4.103920 4.184570 4.821600 4.948708 11 12 13 14 15 11 H 0.000000 12 H 2.480206 0.000000 13 C 2.823376 3.207165 0.000000 14 C 3.399871 4.174744 1.558743 0.000000 15 H 3.527181 3.970587 2.196169 1.093110 0.000000 16 H 3.257587 4.655020 2.213657 1.097258 1.778082 17 H 4.462909 5.075438 2.204013 1.097273 1.762950 18 C 4.136481 4.386185 1.538403 2.496524 3.350094 19 H 4.395500 4.374387 2.213525 3.486774 4.264944 20 H 4.995315 4.957544 2.197312 2.730696 3.438721 21 H 4.398388 5.160350 2.139651 2.682563 3.719084 22 H 2.076572 3.125566 1.098506 2.180671 2.851386 23 C 4.681193 2.480705 3.917382 5.072087 4.935716 24 H 5.574870 3.453381 4.654849 5.902731 5.867390 25 H 4.256470 1.910257 4.194394 5.386927 5.234700 26 H 5.189351 2.901843 4.395346 5.288678 4.942356 27 C 5.384357 4.030219 3.234226 4.130208 4.209969 28 H 6.227926 4.555099 4.285749 5.207197 5.211041 29 H 5.486066 4.228443 3.285971 3.775469 3.647850 30 H 5.735191 4.754222 3.269897 4.158463 4.480635 31 H 4.072984 2.943260 2.661273 4.133391 4.468095 16 17 18 19 20 16 H 0.000000 17 H 1.771451 0.000000 18 C 3.103536 2.487283 0.000000 19 H 4.054310 3.572458 1.094190 0.000000 20 H 3.529520 2.332818 1.094544 1.781220 0.000000 21 H 2.937166 2.559588 1.097813 1.767776 1.766561 22 H 2.333365 2.980381 2.097489 2.489243 3.037663 23 C 5.914378 5.576199 4.416331 4.114491 4.590803 24 H 6.765466 6.299079 4.849126 4.346391 4.958770 25 H 6.086614 6.058534 4.894508 4.562724 5.267708 26 H 6.194683 5.746950 5.008032 4.882335 5.013637 27 C 5.158073 4.143167 3.071267 3.003481 2.694030 28 H 6.239391 5.212999 4.086060 3.850061 3.688693 29 H 4.863646 3.704723 3.365182 3.629267 2.818245 30 H 5.134410 3.968953 2.591453 2.460580 2.039432 31 H 4.871024 4.534183 2.651062 2.076372 3.080819 21 22 23 24 25 21 H 0.000000 22 H 2.349880 0.000000 23 C 5.462179 4.317245 0.000000 24 H 5.897007 5.043879 1.096381 0.000000 25 H 5.855994 4.340850 1.090962 1.760822 0.000000 26 H 6.074203 4.938287 1.096226 1.765958 1.773863 27 C 4.148005 4.094496 2.477258 2.676521 3.477534 28 H 5.154251 5.081010 2.465142 2.285167 3.546221 29 H 4.378795 4.287198 3.007446 3.436629 3.969049 30 H 3.573592 4.118921 3.382350 3.431103 4.314448 31 H 3.619126 2.946037 2.128937 2.370062 2.555239 26 27 28 29 30 26 H 0.000000 27 C 2.680348 0.000000 28 H 2.531817 1.095901 0.000000 29 H 2.856903 1.096586 1.775802 0.000000 30 H 3.739006 1.091806 1.765036 1.773723 0.000000 31 H 3.059380 2.183099 2.734045 3.034798 2.408061 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.354757 -0.607075 -0.346918 2 7 0 -0.018517 -0.021515 0.025371 3 6 0 1.179813 -0.890115 -0.271825 4 6 0 1.527302 -1.706129 0.989086 5 1 0 2.298534 -2.456084 0.765127 6 1 0 1.913715 -1.040214 1.772091 7 1 0 0.652509 -2.220223 1.393915 8 6 0 2.480485 -0.221779 -0.775460 9 1 0 2.931656 0.440219 -0.031143 10 1 0 3.200824 -1.023138 -0.981130 11 1 0 2.351116 0.338179 -1.704908 12 1 0 0.919191 -1.587022 -1.076728 13 6 0 0.161584 1.429960 -0.295860 14 6 0 0.973446 2.120501 0.841556 15 1 0 1.387195 1.375068 1.525684 16 1 0 1.798460 2.724199 0.442964 17 1 0 0.331809 2.784274 1.434611 18 6 0 -1.115298 2.258529 -0.518861 19 1 0 -1.751067 1.869261 -1.319810 20 1 0 -1.710764 2.349281 0.395038 21 1 0 -0.802300 3.270286 -0.807949 22 1 0 0.713327 1.527442 -1.240737 23 6 0 -1.424512 -2.146850 -0.487196 24 1 0 -2.429772 -2.397570 -0.845863 25 1 0 -0.713080 -2.572117 -1.196569 26 1 0 -1.289380 -2.645904 0.479446 27 6 0 -2.421576 -0.228591 0.722329 28 1 0 -3.191062 -1.005186 0.798429 29 1 0 -1.926266 -0.141022 1.696752 30 1 0 -2.926311 0.715611 0.508398 31 1 0 -1.667636 -0.205424 -1.326320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2881077 1.2221861 0.7605476 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.7613829108 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.17D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991736 0.007339 0.000830 -0.128080 Ang= 14.74 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.322935113 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0104 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 0.000190925 -0.002089402 0.001993444 2 7 0.002331364 0.005681379 -0.003655533 3 6 -0.003318275 -0.002594584 -0.000760477 4 6 0.001032633 0.001122239 0.000255119 5 1 -0.000530549 -0.000767073 -0.000156105 6 1 0.000577046 0.000094525 -0.000998165 7 1 0.000155746 0.000032887 0.000040824 8 6 -0.003688802 -0.000598791 -0.002514588 9 1 -0.000727679 0.000421932 0.000435613 10 1 -0.000979765 -0.000006839 -0.000082749 11 1 -0.000304444 0.000824157 -0.000619501 12 1 -0.000316606 -0.000970536 -0.000778476 13 6 -0.000231261 -0.005327129 0.000493738 14 6 0.002900378 0.001423804 0.000288043 15 1 -0.000017146 0.001155229 0.000645953 16 1 -0.000927706 -0.000174572 -0.000208643 17 1 0.000693473 -0.000636063 0.000020751 18 6 0.000595662 -0.000118828 0.000048417 19 1 -0.000718431 0.000425599 0.000366175 20 1 0.000263687 0.001389379 0.000576976 21 1 0.000482424 -0.000582698 -0.000781084 22 1 0.001437937 -0.000277380 0.001692208 23 6 -0.001748927 0.000118200 0.003186499 24 1 0.000301509 -0.000015746 0.000962706 25 1 0.000738145 0.000892599 -0.000279415 26 1 0.000549447 0.000624813 0.000121061 27 6 0.001166071 0.000823102 0.002601789 28 1 -0.000798637 0.000740348 -0.000412911 29 1 0.000344504 0.000581153 -0.001304574 30 1 0.000058954 -0.000917806 -0.000365848 31 1 0.000488326 -0.001273900 -0.000811248 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681379 RMS 0.001437099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009277804 RMS 0.001774224 Search for a local minimum. Step number 6 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.00D-04 DEPred=-1.34D-03 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 4.2426D-01 1.2324D+00 Trust test= 5.97D-01 RLast= 4.11D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00230 0.00230 0.00231 0.00234 Eigenvalues --- 0.00257 0.00511 0.00775 0.00956 0.01735 Eigenvalues --- 0.03709 0.03837 0.04071 0.04913 0.04998 Eigenvalues --- 0.05056 0.05079 0.05193 0.05208 0.05279 Eigenvalues --- 0.05332 0.05339 0.05378 0.05481 0.05561 Eigenvalues --- 0.05619 0.05742 0.05752 0.05772 0.05972 Eigenvalues --- 0.06074 0.14681 0.15505 0.15979 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16008 0.16777 Eigenvalues --- 0.17260 0.17510 0.18138 0.18913 0.19132 Eigenvalues --- 0.27199 0.27527 0.27565 0.27624 0.27912 Eigenvalues --- 0.28320 0.29483 0.31482 0.31659 0.31924 Eigenvalues --- 0.32013 0.32040 0.32068 0.32097 0.32122 Eigenvalues --- 0.32130 0.32131 0.32155 0.32203 0.32229 Eigenvalues --- 0.32245 0.32247 0.32301 0.32325 0.32349 Eigenvalues --- 0.32425 0.32676 0.33041 0.33906 0.35312 Eigenvalues --- 0.45115 0.67320 RFO step: Lambda=-2.03619646D-03 EMin= 1.42287870D-03 Quartic linear search produced a step of -0.20470. Iteration 1 RMS(Cart)= 0.05765705 RMS(Int)= 0.00167403 Iteration 2 RMS(Cart)= 0.00199593 RMS(Int)= 0.00004979 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00004976 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84529 -0.00573 -0.00051 -0.01571 -0.01622 2.82907 R2 2.92478 -0.00272 -0.00113 -0.00314 -0.00427 2.92051 R3 2.94254 -0.00141 -0.00126 0.00051 -0.00075 2.94179 R4 2.08594 -0.00094 0.00066 -0.00465 -0.00399 2.08195 R5 2.85266 -0.00928 -0.00148 -0.01606 -0.01754 2.83512 R6 2.82980 -0.00305 -0.00008 -0.01021 -0.01030 2.81950 R7 2.91320 -0.00039 -0.00082 0.00226 0.00144 2.91464 R8 2.92271 -0.00322 -0.00094 -0.00516 -0.00610 2.91661 R9 2.07136 0.00001 0.00085 -0.00251 -0.00166 2.06970 R10 2.07646 -0.00046 -0.00080 0.00234 0.00153 2.07799 R11 2.07513 -0.00111 -0.00073 0.00032 -0.00041 2.07473 R12 2.06443 -0.00008 -0.00110 0.00443 0.00333 2.06775 R13 2.06647 0.00062 -0.00056 0.00318 0.00262 2.06909 R14 2.07299 -0.00096 -0.00063 0.00044 -0.00020 2.07279 R15 2.06505 0.00092 -0.00054 0.00504 0.00450 2.06955 R16 2.94560 -0.00104 -0.00119 0.00168 0.00049 2.94609 R17 2.90716 -0.00020 -0.00025 0.00005 -0.00021 2.90695 R18 2.07588 0.00092 0.00061 0.00107 0.00168 2.07755 R19 2.06568 -0.00086 -0.00068 0.00038 -0.00030 2.06538 R20 2.07352 -0.00037 -0.00098 0.00310 0.00212 2.07564 R21 2.07354 -0.00055 -0.00048 0.00096 0.00047 2.07402 R22 2.06772 -0.00032 -0.00060 0.00231 0.00171 2.06943 R23 2.06839 -0.00128 -0.00107 0.00245 0.00138 2.06976 R24 2.07457 -0.00106 -0.00078 0.00065 -0.00013 2.07443 R25 2.07186 -0.00099 -0.00062 0.00026 -0.00037 2.07149 R26 2.06162 0.00096 -0.00040 0.00482 0.00442 2.06604 R27 2.07157 -0.00057 -0.00090 0.00224 0.00133 2.07290 R28 2.07095 -0.00009 -0.00029 0.00114 0.00086 2.07181 R29 2.07225 -0.00137 -0.00112 0.00125 0.00012 2.07237 R30 2.06321 -0.00054 -0.00088 0.00398 0.00310 2.06632 A1 2.03680 -0.00389 -0.00103 -0.01342 -0.01445 2.02234 A2 1.92166 0.00076 0.00266 -0.00985 -0.00710 1.91457 A3 1.90650 0.00147 0.00064 0.00192 0.00251 1.90901 A4 1.84749 0.00286 -0.00197 0.02765 0.02568 1.87317 A5 1.84295 -0.00015 -0.00107 -0.00024 -0.00135 1.84160 A6 1.90354 -0.00101 0.00066 -0.00519 -0.00457 1.89897 A7 2.01756 -0.00106 -0.00341 0.00653 0.00313 2.02068 A8 2.01602 0.00758 0.00009 0.01342 0.01364 2.02966 A9 2.00426 -0.00653 -0.00536 0.00448 -0.00092 2.00334 A10 1.89915 0.00287 0.00236 0.00406 0.00666 1.90581 A11 2.07493 -0.00754 -0.00226 -0.02721 -0.02956 2.04537 A12 1.89828 0.00136 0.00131 -0.00370 -0.00241 1.89587 A13 1.88128 0.00381 -0.00275 0.02628 0.02358 1.90486 A14 1.89407 -0.00227 0.00127 -0.00667 -0.00552 1.88855 A15 1.80861 0.00181 0.00021 0.00793 0.00798 1.81659 A16 1.93133 0.00120 0.00013 0.00664 0.00676 1.93810 A17 1.91935 0.00014 -0.00124 0.00526 0.00400 1.92335 A18 1.95163 -0.00027 0.00276 -0.01141 -0.00863 1.94300 A19 1.88834 -0.00044 -0.00029 0.00055 0.00022 1.88857 A20 1.89271 -0.00054 -0.00071 -0.00094 -0.00163 1.89108 A21 1.87855 -0.00013 -0.00076 -0.00002 -0.00078 1.87777 A22 1.96809 0.00041 0.00046 0.00240 0.00285 1.97094 A23 1.87298 0.00018 -0.00085 0.00485 0.00400 1.87698 A24 1.98104 -0.00094 0.00103 -0.00959 -0.00855 1.97249 A25 1.87436 0.00002 -0.00025 0.00173 0.00146 1.87583 A26 1.89395 0.00003 -0.00020 -0.00058 -0.00078 1.89318 A27 1.86774 0.00035 -0.00032 0.00184 0.00153 1.86928 A28 1.91295 -0.00024 0.00041 0.00724 0.00769 1.92063 A29 2.04128 0.00070 0.00259 -0.01210 -0.00955 2.03173 A30 1.90809 -0.00035 -0.00112 -0.00194 -0.00305 1.90505 A31 1.87494 0.00106 0.00045 0.00893 0.00941 1.88435 A32 1.90364 -0.00139 -0.00127 -0.01104 -0.01232 1.89132 A33 1.81770 0.00008 -0.00139 0.00830 0.00693 1.82464 A34 1.93021 0.00049 0.00038 0.00328 0.00367 1.93388 A35 1.95011 0.00041 0.00157 -0.00367 -0.00210 1.94801 A36 1.93672 0.00013 -0.00027 0.00087 0.00060 1.93733 A37 1.89436 -0.00047 -0.00055 0.00084 0.00029 1.89465 A38 1.87087 -0.00028 -0.00061 -0.00091 -0.00152 1.86935 A39 1.87883 -0.00034 -0.00066 -0.00039 -0.00105 1.87778 A40 1.97879 0.00092 0.00050 0.00240 0.00290 1.98169 A41 1.95538 0.00060 0.00167 -0.00312 -0.00145 1.95393 A42 1.87329 -0.00021 -0.00169 0.00564 0.00395 1.87724 A43 1.90137 -0.00039 0.00060 -0.00218 -0.00157 1.89980 A44 1.87630 -0.00060 -0.00096 -0.00146 -0.00243 1.87387 A45 1.87399 -0.00043 -0.00034 -0.00128 -0.00162 1.87236 A46 1.87389 0.00003 -0.00095 0.00399 0.00303 1.87692 A47 2.00132 -0.00032 0.00082 -0.00560 -0.00477 1.99656 A48 1.94704 0.00063 0.00057 0.00267 0.00324 1.95028 A49 1.87136 -0.00023 -0.00055 -0.00275 -0.00329 1.86807 A50 1.87275 -0.00001 -0.00038 0.00295 0.00255 1.87530 A51 1.89180 -0.00012 0.00033 -0.00087 -0.00053 1.89127 A52 1.93531 0.00028 -0.00126 0.00780 0.00654 1.94185 A53 1.89667 0.00026 0.00162 -0.00316 -0.00153 1.89513 A54 1.97402 0.00092 0.00215 -0.00602 -0.00386 1.97015 A55 1.88813 -0.00017 -0.00135 0.00495 0.00359 1.89172 A56 1.87742 -0.00100 -0.00169 -0.00130 -0.00299 1.87443 A57 1.89006 -0.00035 0.00036 -0.00197 -0.00160 1.88846 D1 0.37859 -0.00039 0.01039 -0.05207 -0.04176 0.33684 D2 2.78938 -0.00314 -0.00222 -0.01965 -0.02183 2.76755 D3 2.48423 0.00121 0.00913 -0.03283 -0.02373 2.46050 D4 -1.38817 -0.00154 -0.00348 -0.00040 -0.00380 -1.39198 D5 -1.70907 0.00135 0.01201 -0.04403 -0.03209 -1.74116 D6 0.70171 -0.00141 -0.00060 -0.01160 -0.01216 0.68955 D7 -3.05466 0.00050 0.00163 -0.03396 -0.03236 -3.08702 D8 -0.97753 0.00004 0.00079 -0.03806 -0.03731 -1.01484 D9 1.18134 0.00014 0.00235 -0.04142 -0.03912 1.14222 D10 1.08400 -0.00014 0.00040 -0.03388 -0.03342 1.05057 D11 -3.12206 -0.00060 -0.00045 -0.03798 -0.03837 3.12276 D12 -0.96319 -0.00050 0.00112 -0.04134 -0.04018 -1.00337 D13 -0.93326 -0.00020 0.00100 -0.04021 -0.03922 -0.97248 D14 1.14387 -0.00066 0.00015 -0.04431 -0.04417 1.09970 D15 -2.98045 -0.00056 0.00171 -0.04768 -0.04598 -3.02643 D16 -2.61618 0.00087 0.01565 -0.09765 -0.08201 -2.69819 D17 -0.54306 0.00099 0.01425 -0.08891 -0.07465 -0.61770 D18 1.55636 0.00132 0.01726 -0.09743 -0.08017 1.47619 D19 -0.40023 -0.00155 0.01470 -0.10190 -0.08720 -0.48742 D20 1.67290 -0.00143 0.01331 -0.09316 -0.07984 1.59306 D21 -2.51087 -0.00111 0.01632 -0.10168 -0.08536 -2.59623 D22 1.57533 -0.00077 0.01279 -0.09079 -0.07801 1.49732 D23 -2.63474 -0.00065 0.01139 -0.08204 -0.07065 -2.70539 D24 -0.53532 -0.00032 0.01440 -0.09057 -0.07617 -0.61150 D25 -1.63773 0.00210 0.00791 -0.04527 -0.03742 -1.67515 D26 2.48441 0.00016 0.01137 -0.06401 -0.05266 2.43175 D27 0.42255 0.00178 0.01158 -0.05306 -0.04165 0.38090 D28 2.22974 -0.00106 0.01798 -0.08121 -0.06313 2.16662 D29 0.06870 -0.00301 0.02144 -0.09996 -0.07837 -0.00967 D30 -1.99316 -0.00139 0.02164 -0.08900 -0.06735 -2.06052 D31 2.47931 0.00211 0.02497 -0.02675 -0.00181 2.47750 D32 0.34070 0.00035 0.02204 -0.03575 -0.01369 0.32701 D33 -1.71817 0.00005 0.02299 -0.03704 -0.01409 -1.73226 D34 -1.38751 0.00161 0.01329 0.00625 0.01954 -1.36797 D35 2.75706 -0.00014 0.01037 -0.00276 0.00766 2.76472 D36 0.69819 -0.00044 0.01131 -0.00405 0.00726 0.70545 D37 2.99523 0.00219 -0.00100 0.01392 0.01284 3.00807 D38 -1.20272 0.00248 -0.00207 0.02214 0.02002 -1.18270 D39 0.88323 0.00224 -0.00208 0.01827 0.01613 0.89936 D40 -1.01581 -0.00263 -0.00418 0.00103 -0.00309 -1.01890 D41 1.06942 -0.00234 -0.00524 0.00925 0.00409 1.07352 D42 -3.12781 -0.00259 -0.00526 0.00538 0.00021 -3.12760 D43 0.93229 0.00024 -0.00468 0.01983 0.01513 0.94742 D44 3.01753 0.00053 -0.00574 0.02806 0.02231 3.03983 D45 -1.17971 0.00028 -0.00576 0.02419 0.01842 -1.16129 D46 1.13378 0.00055 -0.00234 -0.02143 -0.02385 1.10993 D47 -3.08890 0.00093 -0.00293 -0.01480 -0.01780 -3.10670 D48 -1.02904 0.00093 -0.00328 -0.01493 -0.01829 -1.04733 D49 -1.03601 -0.00100 -0.00146 -0.02950 -0.03083 -1.06683 D50 1.02450 -0.00062 -0.00205 -0.02287 -0.02478 0.99972 D51 3.08436 -0.00062 -0.00240 -0.02300 -0.02527 3.05909 D52 -3.04142 -0.00087 -0.00185 -0.03660 -0.03852 -3.07994 D53 -0.98091 -0.00048 -0.00244 -0.02997 -0.03247 -1.01339 D54 1.07895 -0.00048 -0.00279 -0.03010 -0.03296 1.04599 D55 0.17912 -0.00042 -0.01146 0.10625 0.09477 0.27388 D56 2.29140 -0.00041 -0.01082 0.10709 0.09624 2.38765 D57 -1.89477 -0.00047 -0.01078 0.10471 0.09391 -1.80086 D58 2.41376 0.00103 -0.00758 0.10214 0.09461 2.50837 D59 -1.75714 0.00105 -0.00694 0.10299 0.09609 -1.66105 D60 0.33988 0.00098 -0.00690 0.10061 0.09375 0.43363 D61 -1.90932 0.00099 -0.00957 0.11097 0.10138 -1.80794 D62 0.20297 0.00101 -0.00893 0.11181 0.10286 0.30583 D63 2.29998 0.00094 -0.00889 0.10943 0.10052 2.40050 D64 -1.00655 0.00009 0.00061 0.00907 0.00967 -0.99688 D65 1.15432 0.00075 0.00315 0.00554 0.00868 1.16299 D66 -3.07588 0.00042 0.00261 0.00573 0.00833 -3.06755 D67 3.11850 -0.00096 -0.00220 0.00078 -0.00139 3.11711 D68 -1.00382 -0.00030 0.00034 -0.00275 -0.00238 -1.00621 D69 1.04916 -0.00062 -0.00020 -0.00256 -0.00273 1.04643 D70 1.10068 0.00012 -0.00031 0.00555 0.00523 1.10591 D71 -3.02164 0.00078 0.00223 0.00203 0.00423 -3.01740 D72 -0.96865 0.00045 0.00170 0.00221 0.00389 -0.96477 Item Value Threshold Converged? Maximum Force 0.009278 0.000450 NO RMS Force 0.001774 0.000300 NO Maximum Displacement 0.249212 0.001800 NO RMS Displacement 0.057765 0.001200 NO Predicted change in Energy=-1.387613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040866 0.049720 -0.040634 2 7 0 0.039895 0.069412 1.454135 3 6 0 1.415925 -0.071640 2.035075 4 6 0 1.663697 -1.549864 2.398862 5 1 0 2.708550 -1.712495 2.700537 6 1 0 1.015334 -1.848833 3.232902 7 1 0 1.442117 -2.209929 1.554760 8 6 0 1.762307 0.813654 3.250957 9 1 0 1.146559 0.592411 4.128881 10 1 0 2.805911 0.610888 3.520975 11 1 0 1.687617 1.884869 3.035793 12 1 0 2.148188 0.221087 1.275041 13 6 0 -0.834578 1.057772 2.150238 14 6 0 -1.404164 0.436686 3.461847 15 1 0 -0.844810 -0.459609 3.741716 16 1 0 -1.364198 1.148702 4.297235 17 1 0 -2.451716 0.136086 3.332107 18 6 0 -2.015339 1.617584 1.338596 19 1 0 -1.713338 2.100333 0.403193 20 1 0 -2.760257 0.846556 1.114469 21 1 0 -2.509791 2.379119 1.955540 22 1 0 -0.238397 1.942335 2.416290 23 6 0 1.174796 -0.561232 -0.773686 24 1 0 0.998559 -0.455613 -1.850445 25 1 0 2.127088 -0.070525 -0.555394 26 1 0 1.281233 -1.632138 -0.561337 27 6 0 -1.300666 -0.748141 -0.487544 28 1 0 -1.171386 -1.164438 -1.493515 29 1 0 -1.455616 -1.577666 0.212830 30 1 0 -2.207939 -0.137960 -0.500343 31 1 0 -0.122895 1.082298 -0.415921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.497078 0.000000 3 C 2.538806 1.500283 0.000000 4 C 3.378660 2.480181 1.542361 0.000000 5 H 4.263650 3.442446 2.192287 1.099625 0.000000 6 H 3.928880 2.791981 2.180293 1.097898 1.780163 7 H 3.138556 2.678011 2.191727 1.094208 1.778792 8 C 3.830091 2.597917 1.543403 2.514360 2.753137 9 H 4.369135 2.941513 2.213040 2.801739 3.129309 10 H 4.593921 3.495122 2.146114 2.689357 2.465908 11 H 3.977414 2.917622 2.214312 3.493372 3.754428 12 H 2.559751 2.121316 1.095240 2.152667 2.466736 13 C 2.538910 1.492018 2.520635 3.619801 4.531111 14 C 3.778319 2.500221 3.201090 3.806322 4.702444 15 H 3.900245 2.509102 2.859032 3.047051 3.908982 16 H 4.666484 3.349562 3.786250 4.478195 5.227157 17 H 4.146689 3.120792 4.084616 4.544226 5.517651 18 C 2.873850 2.575688 3.887433 4.969124 5.937965 19 H 2.683125 2.881483 4.144007 5.358265 6.274436 20 H 3.060114 2.925778 4.373912 5.192674 6.242773 21 H 3.937816 3.476643 4.628584 5.749038 6.672886 22 H 3.107648 2.123918 2.634047 3.976647 4.703517 23 C 1.545465 2.578545 2.861290 3.358791 3.968379 24 H 2.147367 3.480652 3.926691 4.438063 5.021480 25 H 2.231471 2.900718 2.686315 3.336286 3.692595 26 H 2.201755 2.915188 3.032269 2.985938 3.561393 27 C 1.556730 2.497121 3.768439 4.214445 5.212260 28 H 2.205248 3.417342 4.509916 4.830823 5.739717 29 H 2.171208 2.547598 3.719468 3.809150 4.852540 30 H 2.223232 2.985924 4.423250 5.038693 6.074263 31 H 1.101720 2.132967 3.115593 4.247727 5.053737 6 7 8 9 10 6 H 0.000000 7 H 1.768811 0.000000 8 C 2.765344 3.481617 0.000000 9 H 2.603780 3.816616 1.094917 0.000000 10 H 3.056040 3.699046 1.096875 1.767298 0.000000 11 H 3.798861 4.361318 1.095161 1.777086 1.763240 12 H 3.066129 2.546884 2.098640 3.047220 2.372502 13 C 3.611466 4.026884 2.831075 2.838396 3.915583 14 C 3.336163 4.329302 3.195796 2.641092 4.214092 15 H 2.376756 3.616134 2.942635 2.285212 3.810834 16 H 3.972430 5.164975 3.313908 2.577150 4.275703 17 H 3.996271 4.881052 4.268919 3.713578 5.282400 18 C 4.978897 5.162420 4.309760 4.339846 5.387084 19 H 5.572147 5.464555 4.673908 4.932909 5.688816 20 H 5.099801 5.214969 5.001925 4.941101 6.068694 21 H 5.650994 6.069395 4.730708 4.613526 5.816693 22 H 4.075739 4.561540 2.444056 2.583286 3.501557 23 C 4.211423 2.865540 4.293394 5.036551 4.741151 24 H 5.270840 3.856136 5.312124 6.072281 5.766811 25 H 4.330077 3.082043 3.924685 4.831497 4.188307 26 H 3.809712 2.199453 4.554879 5.192774 4.901131 27 C 4.518528 3.718963 5.079114 5.394198 5.897386 28 H 5.252538 4.149148 5.918566 6.330144 6.641972 29 H 3.911517 3.255363 5.030274 5.178417 5.821873 30 H 5.220508 4.673266 5.544428 5.763317 6.470740 31 H 4.816742 4.143863 4.131846 4.744126 4.929431 11 12 13 14 15 11 H 0.000000 12 H 2.465876 0.000000 13 C 2.798172 3.219147 0.000000 14 C 3.440620 4.177058 1.559004 0.000000 15 H 3.522512 3.937750 2.198943 1.092954 0.000000 16 H 3.383306 4.725568 2.213225 1.098380 1.779054 17 H 4.503345 5.039629 2.204870 1.097524 1.762038 18 C 4.082132 4.391947 1.538294 2.505245 3.385241 19 H 4.306217 4.382131 2.216149 3.495522 4.295740 20 H 4.955115 4.950741 2.196741 2.741745 3.503916 21 H 4.362277 5.178508 2.142476 2.695258 3.744457 22 H 2.024010 3.156095 1.099394 2.172368 2.809595 23 C 4.556152 2.399332 3.899754 5.058320 4.947523 24 H 5.461500 3.398269 4.653621 5.898281 5.888148 25 H 4.112581 1.853638 4.167129 5.372637 5.239153 26 H 5.047161 2.749243 4.366338 5.260931 4.940764 27 C 5.317564 3.992581 3.230550 4.124587 4.263531 28 H 6.163343 4.539180 4.281190 5.212811 5.292549 29 H 5.462434 4.165478 3.329380 3.823137 3.751822 30 H 5.636617 4.717706 3.215816 4.083531 4.467286 31 H 3.979497 2.959536 2.663130 4.134676 4.492725 16 17 18 19 20 16 H 0.000000 17 H 1.771880 0.000000 18 C 3.065515 2.521775 0.000000 19 H 4.023812 3.603055 1.095093 0.000000 20 H 3.488592 2.349017 1.095272 1.781547 0.000000 21 H 2.882680 2.632395 1.097742 1.766873 1.766035 22 H 2.331360 3.000006 2.103427 2.500594 3.042243 23 C 5.923225 5.522261 4.402945 4.100035 4.586026 24 H 6.778674 6.254066 4.853010 4.355013 4.961357 25 H 6.101115 6.010058 4.857634 4.514464 5.245534 26 H 6.191696 5.676304 5.003781 4.881507 5.028508 27 C 5.147443 4.086136 3.072816 3.012892 2.690709 28 H 6.238636 5.159189 4.058664 3.814439 3.656527 29 H 4.911599 3.695815 3.433695 3.691929 2.896877 30 H 5.038269 3.849961 2.549652 2.463933 1.970266 31 H 4.874329 4.512919 2.635565 2.058362 3.058325 21 22 23 24 25 21 H 0.000000 22 H 2.358453 0.000000 23 C 5.447064 4.294287 0.000000 24 H 5.901673 5.048291 1.096187 0.000000 25 H 5.814309 4.298608 1.093300 1.760405 0.000000 26 H 6.066029 4.894118 1.096932 1.768025 1.775990 27 C 4.148542 4.098698 2.498944 2.688774 3.494748 28 H 5.122900 5.080263 2.527169 2.310518 3.599534 29 H 4.450221 4.327501 2.987544 3.396922 3.961996 30 H 3.529612 4.088211 3.420054 3.493610 4.335901 31 H 3.605945 2.962165 2.124426 2.383420 2.531971 26 27 28 29 30 26 H 0.000000 27 C 2.730036 0.000000 28 H 2.665153 1.096354 0.000000 29 H 2.844757 1.096651 1.778526 0.000000 30 H 3.796131 1.093449 1.764791 1.774080 0.000000 31 H 3.059556 2.177793 2.703399 3.040868 2.417347 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.399400 -0.510247 -0.341639 2 7 0 -0.029780 -0.026613 0.020965 3 6 0 1.093790 -0.981567 -0.255623 4 6 0 1.420621 -1.766425 1.031257 5 1 0 2.145444 -2.568761 0.831098 6 1 0 1.851590 -1.095130 1.785583 7 1 0 0.520841 -2.214889 1.463189 8 6 0 2.397260 -0.389079 -0.831833 9 1 0 2.887635 0.309837 -0.146346 10 1 0 3.090373 -1.221334 -1.005271 11 1 0 2.250559 0.113639 -1.793669 12 1 0 0.765884 -1.696045 -1.018216 13 6 0 0.271331 1.400837 -0.291823 14 6 0 1.139547 2.024823 0.842786 15 1 0 1.573767 1.244544 1.472996 16 1 0 1.954038 2.640009 0.437090 17 1 0 0.532791 2.666046 1.494889 18 6 0 -0.939693 2.320793 -0.523015 19 1 0 -1.602633 1.978111 -1.324458 20 1 0 -1.529498 2.458372 0.389576 21 1 0 -0.555558 3.306888 -0.814726 22 1 0 0.840205 1.451978 -1.231202 23 6 0 -1.552992 -2.039198 -0.506500 24 1 0 -2.583694 -2.235344 -0.824001 25 1 0 -0.896059 -2.480264 -1.260955 26 1 0 -1.394561 -2.568059 0.441375 27 6 0 -2.420273 -0.055994 0.742279 28 1 0 -3.289314 -0.723617 0.774522 29 1 0 -1.926325 -0.083622 1.721001 30 1 0 -2.793272 0.958408 0.576476 31 1 0 -1.694906 -0.078138 -1.311043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927936 1.2296595 0.7729845 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.5948360154 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.10D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999378 0.001451 -0.003830 0.035017 Ang= 4.04 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.324639772 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 -0.001441327 -0.001869638 0.001728970 2 7 0.001828485 0.004341761 -0.002747996 3 6 -0.003159247 -0.001289817 0.001202941 4 6 0.001145620 0.001105507 0.000527858 5 1 -0.000916706 -0.000236763 -0.000258697 6 1 0.000646443 -0.000023029 -0.000816243 7 1 0.000334239 0.000292963 0.000855422 8 6 -0.000127210 -0.000805406 -0.000656019 9 1 0.000570912 0.000605157 -0.000383466 10 1 -0.000706295 0.000158962 0.000226672 11 1 0.000444872 -0.000836949 -0.000097754 12 1 -0.000003856 -0.001014158 0.001162132 13 6 -0.000841036 -0.003328373 0.000347550 14 6 0.001558499 0.001218636 -0.001164726 15 1 -0.000164447 0.001289861 0.000819085 16 1 -0.000761012 -0.000411291 -0.000937450 17 1 0.000776037 -0.000739498 -0.000368765 18 6 -0.000839904 0.000415904 0.001441463 19 1 -0.000585840 0.000055592 0.001063995 20 1 0.000635161 0.002057102 0.001141510 21 1 0.000511301 -0.000515503 -0.000513453 22 1 -0.000314543 -0.000180532 0.000599081 23 6 -0.002219990 -0.000918611 0.000838452 24 1 0.000066738 -0.000313499 0.000701217 25 1 -0.000988867 0.000194821 -0.001221526 26 1 0.000367640 0.001095797 -0.000196601 27 6 0.002090356 0.000528635 0.000867286 28 1 -0.000083655 0.000680257 -0.000431541 29 1 0.000249744 0.000504270 -0.001470714 30 1 0.001569563 -0.002005618 -0.000619217 31 1 0.000358326 -0.000056540 -0.001639466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004341761 RMS 0.001165220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004863631 RMS 0.001185881 Search for a local minimum. Step number 7 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.70D-03 DEPred=-1.39D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 7.1352D-01 1.3241D+00 Trust test= 1.23D+00 RLast= 4.41D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00228 0.00230 0.00231 0.00233 Eigenvalues --- 0.00257 0.00501 0.00844 0.00944 0.01676 Eigenvalues --- 0.03642 0.03877 0.04091 0.04906 0.05026 Eigenvalues --- 0.05059 0.05113 0.05159 0.05211 0.05295 Eigenvalues --- 0.05349 0.05396 0.05448 0.05483 0.05560 Eigenvalues --- 0.05622 0.05728 0.05746 0.05773 0.06021 Eigenvalues --- 0.06064 0.14487 0.15627 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16014 0.16200 0.16992 Eigenvalues --- 0.17433 0.17581 0.18663 0.18893 0.24734 Eigenvalues --- 0.26755 0.27420 0.27566 0.27731 0.27927 Eigenvalues --- 0.28219 0.30454 0.31430 0.31881 0.31973 Eigenvalues --- 0.32023 0.32045 0.32079 0.32101 0.32108 Eigenvalues --- 0.32125 0.32133 0.32150 0.32188 0.32229 Eigenvalues --- 0.32237 0.32247 0.32291 0.32321 0.32351 Eigenvalues --- 0.32532 0.32715 0.32916 0.33979 0.39436 Eigenvalues --- 0.51169 0.61605 RFO step: Lambda=-3.07204814D-03 EMin= 5.72169507D-04 Quartic linear search produced a step of 0.66285. Iteration 1 RMS(Cart)= 0.14615844 RMS(Int)= 0.00837915 Iteration 2 RMS(Cart)= 0.01170352 RMS(Int)= 0.00033757 Iteration 3 RMS(Cart)= 0.00007172 RMS(Int)= 0.00033534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82907 0.00147 -0.01075 -0.00511 -0.01587 2.81320 R2 2.92051 -0.00225 -0.00283 -0.00748 -0.01031 2.91020 R3 2.94179 -0.00248 -0.00050 -0.00810 -0.00860 2.93320 R4 2.08195 0.00048 -0.00264 -0.00285 -0.00550 2.07645 R5 2.83512 -0.00077 -0.01163 -0.00856 -0.02019 2.81493 R6 2.81950 0.00107 -0.00683 -0.00674 -0.01356 2.80594 R7 2.91464 -0.00080 0.00096 -0.00024 0.00071 2.91535 R8 2.91661 -0.00118 -0.00404 -0.00636 -0.01040 2.90621 R9 2.06970 -0.00109 -0.00110 -0.00731 -0.00841 2.06129 R10 2.07799 -0.00091 0.00102 -0.00096 0.00005 2.07804 R11 2.07473 -0.00098 -0.00027 -0.00269 -0.00296 2.07177 R12 2.06775 -0.00090 0.00221 0.00027 0.00247 2.07023 R13 2.06909 -0.00074 0.00174 -0.00084 0.00090 2.06999 R14 2.07279 -0.00065 -0.00013 -0.00168 -0.00181 2.07098 R15 2.06955 -0.00084 0.00299 0.00073 0.00372 2.07327 R16 2.94609 -0.00247 0.00033 -0.00618 -0.00586 2.94023 R17 2.90695 -0.00070 -0.00014 -0.00249 -0.00263 2.90432 R18 2.07755 -0.00017 0.00111 -0.00067 0.00044 2.07799 R19 2.06538 -0.00094 -0.00020 -0.00298 -0.00318 2.06220 R20 2.07564 -0.00101 0.00140 -0.00077 0.00064 2.07627 R21 2.07402 -0.00049 0.00031 -0.00087 -0.00056 2.07346 R22 2.06943 -0.00103 0.00113 -0.00133 -0.00020 2.06923 R23 2.06976 -0.00212 0.00091 -0.00326 -0.00235 2.06742 R24 2.07443 -0.00088 -0.00009 -0.00226 -0.00235 2.07208 R25 2.07149 -0.00074 -0.00024 -0.00209 -0.00234 2.06916 R26 2.06604 -0.00102 0.00293 -0.00075 0.00218 2.06821 R27 2.07290 -0.00106 0.00088 -0.00208 -0.00120 2.07170 R28 2.07181 0.00013 0.00057 0.00071 0.00128 2.07309 R29 2.07237 -0.00136 0.00008 -0.00291 -0.00283 2.06954 R30 2.06632 -0.00241 0.00206 -0.00289 -0.00083 2.06549 A1 2.02234 0.00055 -0.00958 0.00723 -0.00233 2.02001 A2 1.91457 0.00294 -0.00470 -0.00209 -0.00675 1.90782 A3 1.90901 -0.00027 0.00167 0.01088 0.01248 1.92148 A4 1.87317 -0.00405 0.01702 -0.00182 0.01522 1.88839 A5 1.84160 0.00023 -0.00090 -0.00865 -0.00953 1.83207 A6 1.89897 0.00047 -0.00303 -0.00677 -0.00978 1.88919 A7 2.02068 0.00042 0.00207 0.03340 0.03370 2.05438 A8 2.02966 0.00486 0.00904 0.02289 0.03012 2.05977 A9 2.00334 -0.00451 -0.00061 0.00376 0.00051 2.00385 A10 1.90581 0.00112 0.00441 0.01085 0.01570 1.92150 A11 2.04537 -0.00030 -0.01959 -0.01300 -0.03299 2.01238 A12 1.89587 0.00024 -0.00160 0.00332 0.00157 1.89744 A13 1.90486 -0.00066 0.01563 0.01528 0.03114 1.93600 A14 1.88855 -0.00053 -0.00366 -0.01324 -0.01699 1.87155 A15 1.81659 0.00003 0.00529 -0.00492 0.00023 1.81682 A16 1.93810 0.00041 0.00448 0.00662 0.01106 1.94916 A17 1.92335 0.00028 0.00265 0.00557 0.00816 1.93152 A18 1.94300 0.00030 -0.00572 -0.00750 -0.01319 1.92981 A19 1.88857 -0.00031 0.00015 -0.00107 -0.00105 1.88751 A20 1.89108 -0.00041 -0.00108 -0.00238 -0.00341 1.88767 A21 1.87777 -0.00032 -0.00052 -0.00146 -0.00195 1.87582 A22 1.97094 0.00075 0.00189 0.00796 0.00982 1.98076 A23 1.87698 0.00035 0.00265 0.00405 0.00666 1.88365 A24 1.97249 -0.00043 -0.00567 -0.01038 -0.01603 1.95646 A25 1.87583 -0.00046 0.00097 -0.00112 -0.00024 1.87559 A26 1.89318 -0.00012 -0.00051 0.00002 -0.00047 1.89271 A27 1.86928 -0.00014 0.00102 -0.00052 0.00052 1.86980 A28 1.92063 -0.00114 0.00509 0.00678 0.01188 1.93251 A29 2.03173 0.00422 -0.00633 0.00531 -0.00115 2.03058 A30 1.90505 -0.00061 -0.00202 0.00343 0.00147 1.90652 A31 1.88435 -0.00195 0.00624 -0.00071 0.00549 1.88984 A32 1.89132 0.00041 -0.00817 -0.01464 -0.02278 1.86854 A33 1.82464 -0.00107 0.00460 -0.00235 0.00227 1.82690 A34 1.93388 0.00091 0.00243 0.00849 0.01093 1.94480 A35 1.94801 -0.00011 -0.00139 -0.00490 -0.00629 1.94171 A36 1.93733 -0.00033 0.00040 -0.00261 -0.00223 1.93510 A37 1.89465 -0.00042 0.00019 -0.00086 -0.00065 1.89400 A38 1.86935 -0.00023 -0.00101 -0.00087 -0.00189 1.86747 A39 1.87778 0.00015 -0.00069 0.00071 0.00000 1.87778 A40 1.98169 0.00052 0.00192 0.00491 0.00682 1.98851 A41 1.95393 0.00075 -0.00096 0.00157 0.00060 1.95454 A42 1.87724 -0.00050 0.00262 -0.00004 0.00257 1.87981 A43 1.89980 -0.00009 -0.00104 0.00065 -0.00041 1.89939 A44 1.87387 -0.00031 -0.00161 -0.00336 -0.00498 1.86889 A45 1.87236 -0.00047 -0.00108 -0.00453 -0.00561 1.86676 A46 1.87692 -0.00014 0.00201 -0.00139 0.00059 1.87751 A47 1.99656 0.00011 -0.00316 -0.00101 -0.00418 1.99237 A48 1.95028 0.00062 0.00215 0.00711 0.00924 1.95952 A49 1.86807 -0.00036 -0.00218 -0.00725 -0.00945 1.85862 A50 1.87530 -0.00020 0.00169 -0.00023 0.00142 1.87671 A51 1.89127 -0.00010 -0.00035 0.00210 0.00174 1.89301 A52 1.94185 -0.00086 0.00434 -0.00033 0.00400 1.94585 A53 1.89513 0.00060 -0.00102 0.00083 -0.00021 1.89493 A54 1.97015 0.00137 -0.00256 0.00029 -0.00227 1.96789 A55 1.89172 -0.00006 0.00238 0.00423 0.00658 1.89830 A56 1.87443 -0.00067 -0.00198 -0.00428 -0.00625 1.86818 A57 1.88846 -0.00043 -0.00106 -0.00056 -0.00163 1.88682 D1 0.33684 0.00032 -0.02768 -0.13476 -0.16312 0.17371 D2 2.76755 -0.00052 -0.01447 -0.05418 -0.06798 2.69957 D3 2.46050 -0.00232 -0.01573 -0.13362 -0.15000 2.31050 D4 -1.39198 -0.00316 -0.00252 -0.05304 -0.05485 -1.44683 D5 -1.74116 -0.00014 -0.02127 -0.13654 -0.15851 -1.89967 D6 0.68955 -0.00098 -0.00806 -0.05597 -0.06337 0.62619 D7 -3.08702 0.00010 -0.02145 -0.06768 -0.08915 3.10701 D8 -1.01484 -0.00038 -0.02473 -0.07835 -0.10310 -1.11794 D9 1.14222 0.00008 -0.02593 -0.07056 -0.09653 1.04569 D10 1.05057 -0.00096 -0.02215 -0.06849 -0.09062 0.95996 D11 3.12276 -0.00143 -0.02543 -0.07916 -0.10457 3.01819 D12 -1.00337 -0.00098 -0.02663 -0.07137 -0.09800 -1.10137 D13 -0.97248 0.00026 -0.02600 -0.05573 -0.08173 -1.05421 D14 1.09970 -0.00022 -0.02928 -0.06640 -0.09567 1.00403 D15 -3.02643 0.00024 -0.03048 -0.05862 -0.08911 -3.11553 D16 -2.69819 0.00027 -0.05436 -0.07854 -0.13289 -2.83107 D17 -0.61770 0.00007 -0.04948 -0.07301 -0.12247 -0.74017 D18 1.47619 0.00080 -0.05314 -0.07297 -0.12608 1.35011 D19 -0.48742 0.00014 -0.05780 -0.07212 -0.12992 -0.61734 D20 1.59306 -0.00007 -0.05292 -0.06659 -0.11950 1.47356 D21 -2.59623 0.00066 -0.05658 -0.06655 -0.12311 -2.71935 D22 1.49732 -0.00143 -0.05171 -0.08644 -0.13818 1.35913 D23 -2.70539 -0.00163 -0.04683 -0.08091 -0.12776 -2.83315 D24 -0.61150 -0.00090 -0.05049 -0.08087 -0.13138 -0.74287 D25 -1.67515 0.00088 -0.02480 -0.05439 -0.07942 -1.75457 D26 2.43175 0.00105 -0.03491 -0.07456 -0.10942 2.32233 D27 0.38090 0.00102 -0.02760 -0.06226 -0.09007 0.29083 D28 2.16662 -0.00208 -0.04184 -0.14130 -0.18312 1.98350 D29 -0.00967 -0.00191 -0.05195 -0.16147 -0.21311 -0.22278 D30 -2.06052 -0.00194 -0.04465 -0.14917 -0.19376 -2.25428 D31 2.47750 -0.00019 -0.00120 -0.06149 -0.06252 2.41498 D32 0.32701 0.00018 -0.00908 -0.07022 -0.07911 0.24790 D33 -1.73226 -0.00075 -0.00934 -0.07322 -0.08239 -1.81465 D34 -1.36797 0.00092 0.01295 0.03017 0.04294 -1.32503 D35 2.76472 0.00129 0.00507 0.02144 0.02636 2.79107 D36 0.70545 0.00036 0.00481 0.01844 0.02307 0.72853 D37 3.00807 0.00021 0.00851 0.00469 0.01292 3.02099 D38 -1.18270 0.00027 0.01327 0.01127 0.02435 -1.15835 D39 0.89936 0.00024 0.01069 0.00828 0.01875 0.91811 D40 -1.01890 0.00016 -0.00205 0.00711 0.00529 -1.01360 D41 1.07352 0.00023 0.00271 0.01369 0.01673 1.09024 D42 -3.12760 0.00019 0.00014 0.01070 0.01113 -3.11648 D43 0.94742 -0.00041 0.01003 0.00220 0.01214 0.95955 D44 3.03983 -0.00034 0.01479 0.00879 0.02357 3.06340 D45 -1.16129 -0.00038 0.01221 0.00580 0.01797 -1.14332 D46 1.10993 0.00001 -0.01581 -0.01484 -0.03089 1.07904 D47 -3.10670 0.00011 -0.01180 -0.00890 -0.02088 -3.12758 D48 -1.04733 -0.00008 -0.01212 -0.01296 -0.02530 -1.07263 D49 -1.06683 -0.00072 -0.02043 -0.03278 -0.05300 -1.11983 D50 0.99972 -0.00062 -0.01642 -0.02684 -0.04299 0.95673 D51 3.05909 -0.00082 -0.01675 -0.03091 -0.04741 3.01168 D52 -3.07994 0.00016 -0.02553 -0.02186 -0.04746 -3.12740 D53 -1.01339 0.00027 -0.02153 -0.01592 -0.03745 -1.05084 D54 1.04599 0.00007 -0.02185 -0.01999 -0.04187 1.00412 D55 0.27388 -0.00082 0.06282 0.11623 0.17899 0.45287 D56 2.38765 -0.00079 0.06379 0.11767 0.18139 2.56904 D57 -1.80086 -0.00090 0.06225 0.11350 0.17569 -1.62517 D58 2.50837 0.00236 0.06271 0.12720 0.18998 2.69835 D59 -1.66105 0.00239 0.06369 0.12864 0.19238 -1.46867 D60 0.43363 0.00228 0.06215 0.12448 0.18668 0.62031 D61 -1.80794 0.00035 0.06720 0.11694 0.18415 -1.62378 D62 0.30583 0.00038 0.06818 0.11838 0.18655 0.49238 D63 2.40050 0.00027 0.06663 0.11422 0.18086 2.58136 D64 -0.99688 -0.00059 0.00641 0.01363 0.02003 -0.97685 D65 1.16299 0.00028 0.00575 0.01955 0.02529 1.18829 D66 -3.06755 -0.00018 0.00552 0.01490 0.02040 -3.04716 D67 3.11711 -0.00055 -0.00092 0.00128 0.00039 3.11749 D68 -1.00621 0.00031 -0.00158 0.00721 0.00565 -1.00055 D69 1.04643 -0.00014 -0.00181 0.00255 0.00076 1.04719 D70 1.10591 0.00036 0.00346 0.01940 0.02286 1.12877 D71 -3.01740 0.00122 0.00281 0.02533 0.02813 -2.98928 D72 -0.96477 0.00077 0.00258 0.02067 0.02323 -0.94154 Item Value Threshold Converged? Maximum Force 0.004864 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.540920 0.001800 NO RMS Displacement 0.148708 0.001200 NO Predicted change in Energy=-2.923255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052362 0.070211 -0.060876 2 7 0 0.054085 0.091398 1.423844 3 6 0 1.397554 -0.137332 2.025238 4 6 0 1.515923 -1.593895 2.519662 5 1 0 2.536312 -1.826679 2.857086 6 1 0 0.830084 -1.775778 3.355419 7 1 0 1.252758 -2.294526 1.719652 8 6 0 1.799674 0.852561 3.131378 9 1 0 1.136517 0.826461 4.002830 10 1 0 2.805090 0.584121 3.475048 11 1 0 1.848837 1.884969 2.763400 12 1 0 2.155243 0.004528 1.253482 13 6 0 -0.810111 1.039439 2.171600 14 6 0 -1.395130 0.363917 3.445281 15 1 0 -0.754287 -0.446355 3.796924 16 1 0 -1.518295 1.090241 4.260426 17 1 0 -2.380252 -0.072861 3.238712 18 6 0 -1.969682 1.670965 1.385065 19 1 0 -1.656370 2.195751 0.476531 20 1 0 -2.734746 0.934697 1.121461 21 1 0 -2.449477 2.411798 2.035659 22 1 0 -0.204472 1.893180 2.508507 23 6 0 1.197393 -0.422285 -0.813996 24 1 0 0.962232 -0.417481 -1.883385 25 1 0 2.077470 0.215718 -0.686559 26 1 0 1.469889 -1.448344 -0.540466 27 6 0 -1.252076 -0.822532 -0.476762 28 1 0 -1.184782 -1.120885 -1.530298 29 1 0 -1.248457 -1.723712 0.145510 30 1 0 -2.215655 -0.323407 -0.346164 31 1 0 -0.231091 1.085548 -0.441048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.488682 0.000000 3 C 2.548961 1.489598 0.000000 4 C 3.447890 2.485559 1.542739 0.000000 5 H 4.337503 3.448863 2.200599 1.099653 0.000000 6 H 3.982142 2.796337 2.185385 1.096332 1.778241 7 H 3.235058 2.686439 2.183538 1.095517 1.777681 8 C 3.772611 2.557757 1.537899 2.537687 2.792167 9 H 4.301053 2.891911 2.215380 2.863888 3.211122 10 H 4.575139 3.466734 2.145601 2.705267 2.503214 11 H 3.858035 2.869223 2.199599 3.503246 3.775941 12 H 2.570092 2.109843 1.090790 2.137030 2.463753 13 C 2.549026 1.484841 2.505992 3.530726 4.459044 14 C 3.765956 2.502138 3.172831 3.628226 4.538824 15 H 3.955017 2.564011 2.804423 2.846419 3.690072 16 H 4.675797 3.393562 3.873652 4.409232 5.188220 17 H 4.040646 3.040842 3.968438 4.243908 5.233940 18 C 2.886048 2.567521 3.875311 4.908774 5.891039 19 H 2.716536 2.872517 4.143455 5.347826 6.278978 20 H 3.056214 2.929192 4.363710 5.139741 6.198520 21 H 3.952802 3.467909 4.614956 5.657229 6.595266 22 H 3.154058 2.118906 2.631162 3.888390 4.633655 23 C 1.540010 2.564947 2.860509 3.547874 4.152333 24 H 2.142145 3.467197 3.942756 4.591007 5.189955 25 H 2.224598 2.926319 2.817937 3.724229 4.115743 26 H 2.203013 2.869464 2.882156 3.063934 3.581028 27 C 1.552181 2.480651 3.708105 4.151552 5.145361 28 H 2.204606 3.425109 4.503074 4.890779 5.796018 29 H 2.165964 2.573981 3.612666 3.646265 4.657008 30 H 2.217242 2.908042 4.325905 4.873579 5.924680 31 H 1.098810 2.132482 3.198513 4.358587 5.197815 6 7 8 9 10 6 H 0.000000 7 H 1.767339 0.000000 8 C 2.810420 3.492312 0.000000 9 H 2.699016 3.868717 1.095394 0.000000 10 H 3.079624 3.711841 1.095915 1.766753 0.000000 11 H 3.845700 4.348896 1.097128 1.778771 1.764389 12 H 3.056742 2.513452 2.090952 3.045043 2.386123 13 C 3.466570 3.946519 2.786947 2.681068 3.869880 14 C 3.088356 4.129942 3.247165 2.633258 4.206094 15 H 2.114834 3.429143 2.941573 2.288580 3.719496 16 H 3.814182 5.058747 3.512857 2.680292 4.423193 17 H 3.635905 4.521294 4.282489 3.709491 5.232137 18 C 4.858088 5.120663 4.234081 4.149019 5.324256 19 H 5.499408 5.492810 4.560330 4.702123 5.611869 20 H 5.004524 5.165840 4.960593 4.827078 6.029267 21 H 5.480244 5.996323 4.656942 4.386618 5.746540 22 H 3.904973 4.503631 2.342533 2.273575 3.421301 23 C 4.398963 3.150829 4.189744 4.976433 4.689717 24 H 5.413640 4.073031 5.240435 6.018745 5.754315 25 H 4.675426 3.573699 3.880641 4.821697 4.240769 26 H 3.961626 2.423078 4.345729 5.091897 4.694468 27 C 4.464267 3.642142 5.013760 5.337724 5.835759 28 H 5.325298 4.228618 5.876452 6.308414 6.624169 29 H 3.824468 3.009954 4.984344 5.202922 5.730895 30 H 5.008755 4.492527 5.440502 5.610081 6.374414 31 H 4.870979 4.277305 4.115886 4.656773 4.980526 11 12 13 14 15 11 H 0.000000 12 H 2.431007 0.000000 13 C 2.852219 3.272202 0.000000 14 C 3.647175 4.187874 1.555905 0.000000 15 H 3.644104 3.890727 2.202811 1.091271 0.000000 16 H 3.769650 4.869843 2.206196 1.098717 1.777546 17 H 4.684465 4.951550 2.200291 1.097229 1.759222 18 C 4.065303 4.450768 1.536902 2.506586 3.431806 19 H 4.196764 4.464696 2.219565 3.498191 4.338143 20 H 4.960666 4.979422 2.194990 2.742353 3.603835 21 H 4.391203 5.254541 2.142282 2.700463 3.760953 22 H 2.069086 3.272667 1.099626 2.152639 2.726855 23 C 4.306456 2.318214 3.883361 5.047844 5.007017 24 H 5.261174 3.382500 4.659047 5.878981 5.934070 25 H 3.839386 1.953051 4.145565 5.399353 5.344044 26 H 4.708514 2.408069 4.329292 5.232476 4.976334 27 C 5.238785 3.909936 3.267429 4.100067 4.318992 28 H 6.055893 4.491298 4.302491 5.196659 5.386985 29 H 5.428550 3.974870 3.454300 3.907454 3.899829 30 H 5.573725 4.665958 3.189364 3.939636 4.394985 31 H 3.903032 3.120037 2.676438 4.120593 4.536614 16 17 18 19 20 16 H 0.000000 17 H 1.771913 0.000000 18 C 2.967944 2.577887 0.000000 19 H 3.944500 3.646950 1.094988 0.000000 20 H 3.370022 2.371411 1.094029 1.780192 0.000000 21 H 2.750128 2.761459 1.096499 1.762548 1.760386 22 H 2.332394 3.022008 2.104155 2.515647 3.040538 23 C 5.950837 5.417203 4.387246 4.082100 4.587932 24 H 6.795047 6.125915 4.862149 4.388082 4.952286 25 H 6.177943 5.946622 4.773763 4.383477 5.190693 26 H 6.198567 5.567560 5.026769 4.907872 5.110758 27 C 5.115714 3.954685 3.193569 3.190964 2.800086 28 H 6.207479 5.027023 4.112157 3.905103 3.695894 29 H 4.992362 3.684313 3.685172 3.954511 3.198231 30 H 4.868818 3.597388 2.652391 2.708466 2.001551 31 H 4.874503 4.416043 2.588455 2.026307 2.955076 21 22 23 24 25 21 H 0.000000 22 H 2.352148 0.000000 23 C 5.426990 4.285514 0.000000 24 H 5.916374 5.097948 1.094950 0.000000 25 H 5.720707 4.269612 1.094451 1.754164 0.000000 26 H 6.074417 4.823433 1.096298 1.767434 1.777526 27 C 4.266956 4.169460 2.504760 2.654396 3.493975 28 H 5.176422 5.133960 2.583774 2.286726 3.625009 29 H 4.702930 4.444723 2.931987 3.272584 3.938974 30 H 3.634432 4.136093 3.446381 3.531412 4.340213 31 H 3.579700 3.058243 2.110265 2.400720 2.479181 26 27 28 29 30 26 H 0.000000 27 C 2.793706 0.000000 28 H 2.852065 1.097033 0.000000 29 H 2.817055 1.095154 1.782074 0.000000 30 H 3.858299 1.093008 1.760921 1.771460 0.000000 31 H 3.053494 2.164361 2.639003 3.044836 2.435704 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.493256 -0.242288 -0.318452 2 7 0 -0.053015 -0.027199 -0.009231 3 6 0 0.877051 -1.173401 -0.209476 4 6 0 1.184585 -1.848955 1.142963 5 1 0 1.770018 -2.770673 1.012804 6 1 0 1.752247 -1.172828 1.793007 7 1 0 0.256238 -2.105087 1.665194 8 6 0 2.174608 -0.842553 -0.965795 9 1 0 2.803570 -0.106980 -0.452739 10 1 0 2.756820 -1.766535 -1.056980 11 1 0 1.978754 -0.482228 -1.983390 12 1 0 0.385563 -1.917280 -0.837893 13 6 0 0.530852 1.306951 -0.298881 14 6 0 1.476511 1.755804 0.852249 15 1 0 1.887517 0.898413 1.387812 16 1 0 2.310187 2.360701 0.469806 17 1 0 0.935534 2.364217 1.587836 18 6 0 -0.467063 2.443057 -0.573646 19 1 0 -1.166129 2.232567 -1.389734 20 1 0 -1.038163 2.711643 0.320001 21 1 0 0.108877 3.329909 -0.863640 22 1 0 1.140732 1.245042 -1.211784 23 6 0 -1.908905 -1.700471 -0.587841 24 1 0 -2.989700 -1.709159 -0.763119 25 1 0 -1.446486 -2.141073 -1.476582 26 1 0 -1.708039 -2.354763 0.268561 27 6 0 -2.356101 0.299220 0.852673 28 1 0 -3.374483 -0.107602 0.823095 29 1 0 -1.886407 0.004767 1.797155 30 1 0 -2.445953 1.388486 0.843058 31 1 0 -1.769283 0.304666 -1.230611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2921932 1.2138004 0.7960821 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.7526170405 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.16D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996020 0.004199 -0.010904 0.088366 Ang= 10.23 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.328261398 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.003066681 -0.002136330 0.001418617 2 7 0.001874974 0.005657774 -0.003004697 3 6 -0.003664243 -0.001356625 0.001424027 4 6 0.000731190 0.000265338 0.000742443 5 1 -0.000685689 0.000817892 -0.000209884 6 1 0.000818288 -0.000896762 -0.000252980 7 1 0.000162335 0.000491416 0.000431119 8 6 0.003790643 -0.000167356 0.001652500 9 1 0.001628586 0.000051995 -0.000615716 10 1 0.000280410 0.000134920 0.000633219 11 1 0.000099648 -0.001473213 0.000514271 12 1 0.000313573 -0.001344717 -0.001102608 13 6 -0.001514342 -0.000911112 0.001299670 14 6 -0.000818506 0.000773949 -0.002543556 15 1 0.000118807 0.001387231 0.001402609 16 1 -0.000436034 -0.000186295 -0.001103535 17 1 0.000584274 -0.000921971 -0.000737447 18 6 -0.001414526 0.000476289 0.001286476 19 1 0.000143728 -0.000423068 0.001226633 20 1 -0.000016651 0.000893651 -0.000190289 21 1 0.000145174 -0.000026194 0.000088743 22 1 -0.000632819 -0.000205119 -0.000821508 23 6 -0.000413456 -0.001032534 0.000003449 24 1 -0.000039242 -0.000595084 -0.000177852 25 1 -0.000912199 0.000552169 0.000815089 26 1 0.000349290 0.000291692 -0.000012724 27 6 0.002172789 -0.000237283 -0.000904694 28 1 -0.000051720 0.000455088 -0.000290448 29 1 -0.000338006 -0.000541283 -0.001234013 30 1 0.000982892 -0.000865453 0.000922854 31 1 -0.000192486 0.001070993 -0.000659766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005657774 RMS 0.001275201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007196736 RMS 0.001531632 Search for a local minimum. Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.62D-03 DEPred=-2.92D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 1.2000D+00 2.7014D+00 Trust test= 1.24D+00 RLast= 9.00D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00227 0.00230 0.00232 0.00243 Eigenvalues --- 0.00282 0.00511 0.00769 0.00927 0.01504 Eigenvalues --- 0.03469 0.03841 0.04073 0.04953 0.04996 Eigenvalues --- 0.05059 0.05081 0.05149 0.05243 0.05283 Eigenvalues --- 0.05376 0.05383 0.05455 0.05507 0.05591 Eigenvalues --- 0.05623 0.05713 0.05734 0.05821 0.06007 Eigenvalues --- 0.06234 0.14186 0.15499 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16012 0.16021 0.16087 0.16497 0.17256 Eigenvalues --- 0.17721 0.17932 0.19027 0.19535 0.23996 Eigenvalues --- 0.26383 0.27457 0.27611 0.27727 0.27921 Eigenvalues --- 0.28425 0.30654 0.31657 0.31840 0.31980 Eigenvalues --- 0.32028 0.32066 0.32070 0.32086 0.32121 Eigenvalues --- 0.32130 0.32144 0.32176 0.32204 0.32222 Eigenvalues --- 0.32245 0.32268 0.32307 0.32353 0.32455 Eigenvalues --- 0.32559 0.32715 0.33350 0.34002 0.45657 Eigenvalues --- 0.60191 1.33496 RFO step: Lambda=-2.09951050D-03 EMin= 6.15221330D-05 Quartic linear search produced a step of 0.89276. Iteration 1 RMS(Cart)= 0.15635386 RMS(Int)= 0.01720047 Iteration 2 RMS(Cart)= 0.04536155 RMS(Int)= 0.00134429 Iteration 3 RMS(Cart)= 0.00102399 RMS(Int)= 0.00120902 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00120902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81320 0.00025 -0.01417 -0.01173 -0.02589 2.78731 R2 2.91020 -0.00086 -0.00920 -0.01090 -0.02010 2.89009 R3 2.93320 -0.00104 -0.00767 -0.01159 -0.01927 2.91393 R4 2.07645 0.00124 -0.00491 -0.00066 -0.00557 2.07088 R5 2.81493 0.00496 -0.01803 -0.00823 -0.02625 2.78868 R6 2.80594 0.00273 -0.01211 -0.00641 -0.01852 2.78742 R7 2.91535 -0.00035 0.00064 -0.00199 -0.00135 2.91400 R8 2.90621 0.00217 -0.00929 -0.00458 -0.01386 2.89234 R9 2.06129 0.00082 -0.00751 -0.00298 -0.01048 2.05081 R10 2.07804 -0.00087 0.00005 -0.00404 -0.00399 2.07406 R11 2.07177 -0.00055 -0.00264 -0.00542 -0.00806 2.06371 R12 2.07023 -0.00068 0.00221 -0.00287 -0.00066 2.06957 R13 2.06999 -0.00147 0.00080 -0.00339 -0.00258 2.06741 R14 2.07098 0.00042 -0.00162 -0.00238 -0.00400 2.06698 R15 2.07327 -0.00154 0.00332 -0.00228 0.00104 2.07431 R16 2.94023 -0.00270 -0.00523 -0.01304 -0.01827 2.92197 R17 2.90432 0.00003 -0.00235 -0.00169 -0.00403 2.90029 R18 2.07799 -0.00076 0.00039 -0.00066 -0.00026 2.07773 R19 2.06220 -0.00052 -0.00284 -0.00514 -0.00798 2.05423 R20 2.07627 -0.00089 0.00057 -0.00400 -0.00343 2.07284 R21 2.07346 -0.00002 -0.00050 -0.00206 -0.00256 2.07091 R22 2.06923 -0.00117 -0.00018 -0.00430 -0.00448 2.06475 R23 2.06742 -0.00054 -0.00210 -0.00513 -0.00722 2.06019 R24 2.07208 -0.00004 -0.00210 -0.00413 -0.00623 2.06585 R25 2.06916 0.00017 -0.00209 -0.00320 -0.00528 2.06387 R26 2.06821 -0.00032 0.00194 -0.00077 0.00117 2.06938 R27 2.07170 -0.00018 -0.00107 -0.00379 -0.00486 2.06684 R28 2.07309 0.00015 0.00114 -0.00010 0.00105 2.07414 R29 2.06954 -0.00025 -0.00253 -0.00548 -0.00801 2.06153 R30 2.06549 -0.00116 -0.00074 -0.00433 -0.00508 2.06041 A1 2.02001 -0.00127 -0.00208 -0.00533 -0.00746 2.01256 A2 1.90782 0.00322 -0.00603 0.00742 0.00138 1.90920 A3 1.92148 -0.00067 0.01114 0.00669 0.01778 1.93926 A4 1.88839 -0.00238 0.01359 0.00199 0.01563 1.90402 A5 1.83207 0.00087 -0.00851 -0.00800 -0.01639 1.81567 A6 1.88919 0.00015 -0.00873 -0.00343 -0.01207 1.87712 A7 2.05438 -0.00478 0.03009 0.01893 0.04140 2.09578 A8 2.05977 -0.00159 0.02689 0.01825 0.03732 2.09709 A9 2.00385 0.00720 0.00045 0.01994 0.01119 2.01504 A10 1.92150 -0.00052 0.01401 0.02070 0.03511 1.95661 A11 2.01238 0.00678 -0.02946 0.00227 -0.02865 1.98373 A12 1.89744 -0.00225 0.00140 -0.00764 -0.00628 1.89116 A13 1.93600 -0.00451 0.02780 0.00603 0.03407 1.97007 A14 1.87155 0.00071 -0.01517 -0.02279 -0.03763 1.83392 A15 1.81682 -0.00053 0.00020 -0.00290 -0.00260 1.81422 A16 1.94916 -0.00124 0.00988 0.00096 0.01070 1.95986 A17 1.93152 0.00180 0.00729 0.01151 0.01869 1.95021 A18 1.92981 -0.00017 -0.01177 -0.00405 -0.01573 1.91408 A19 1.88751 -0.00037 -0.00094 -0.00375 -0.00500 1.88252 A20 1.88767 0.00047 -0.00305 -0.00275 -0.00573 1.88194 A21 1.87582 -0.00050 -0.00174 -0.00234 -0.00397 1.87185 A22 1.98076 0.00085 0.00877 0.00998 0.01868 1.99944 A23 1.88365 0.00049 0.00595 0.00382 0.00965 1.89329 A24 1.95646 -0.00016 -0.01431 -0.00914 -0.02335 1.93311 A25 1.87559 -0.00085 -0.00021 -0.00411 -0.00458 1.87100 A26 1.89271 -0.00018 -0.00042 -0.00079 -0.00108 1.89163 A27 1.86980 -0.00025 0.00046 -0.00008 0.00042 1.87022 A28 1.93251 0.00062 0.01060 0.01151 0.02208 1.95459 A29 2.03058 0.00193 -0.00103 0.00265 0.00134 2.03192 A30 1.90652 -0.00020 0.00131 0.00643 0.00800 1.91452 A31 1.88984 -0.00273 0.00490 -0.00255 0.00207 1.89191 A32 1.86854 0.00105 -0.02034 -0.01348 -0.03380 1.83474 A33 1.82690 -0.00076 0.00202 -0.00716 -0.00526 1.82165 A34 1.94480 0.00125 0.00976 0.01220 0.02198 1.96678 A35 1.94171 -0.00071 -0.00562 -0.00511 -0.01074 1.93097 A36 1.93510 -0.00063 -0.00199 -0.00337 -0.00542 1.92967 A37 1.89400 -0.00049 -0.00058 -0.00612 -0.00663 1.88737 A38 1.86747 -0.00002 -0.00168 0.00091 -0.00080 1.86667 A39 1.87778 0.00060 0.00000 0.00130 0.00121 1.87899 A40 1.98851 -0.00090 0.00609 0.00104 0.00706 1.99558 A41 1.95454 0.00133 0.00054 0.01052 0.01099 1.96553 A42 1.87981 -0.00032 0.00229 -0.00354 -0.00124 1.87856 A43 1.89939 -0.00010 -0.00036 -0.00063 -0.00110 1.89829 A44 1.86889 0.00026 -0.00445 -0.00504 -0.00948 1.85941 A45 1.86676 -0.00028 -0.00500 -0.00343 -0.00842 1.85834 A46 1.87751 0.00062 0.00053 0.00137 0.00177 1.87928 A47 1.99237 -0.00206 -0.00373 -0.01011 -0.01386 1.97851 A48 1.95952 0.00071 0.00825 0.00995 0.01817 1.97769 A49 1.85862 0.00071 -0.00844 -0.00275 -0.01130 1.84732 A50 1.87671 -0.00038 0.00126 -0.00003 0.00110 1.87781 A51 1.89301 0.00048 0.00156 0.00138 0.00299 1.89600 A52 1.94585 -0.00053 0.00357 -0.00120 0.00232 1.94817 A53 1.89493 0.00152 -0.00018 0.00882 0.00860 1.90353 A54 1.96789 -0.00023 -0.00203 -0.00026 -0.00229 1.96560 A55 1.89830 -0.00057 0.00588 -0.00002 0.00578 1.90408 A56 1.86818 0.00036 -0.00558 -0.00390 -0.00949 1.85869 A57 1.88682 -0.00060 -0.00146 -0.00371 -0.00516 1.88166 D1 0.17371 -0.00286 -0.14563 -0.13230 -0.27969 -0.10598 D2 2.69957 0.00101 -0.06069 -0.03038 -0.08935 2.61022 D3 2.31050 -0.00437 -0.13391 -0.12762 -0.26329 2.04721 D4 -1.44683 -0.00050 -0.04897 -0.02570 -0.07295 -1.51978 D5 -1.89967 -0.00262 -0.14151 -0.12327 -0.26648 -2.16615 D6 0.62619 0.00125 -0.05657 -0.02135 -0.07614 0.55005 D7 3.10701 0.00074 -0.07959 0.02004 -0.05957 3.04744 D8 -1.11794 0.00082 -0.09204 0.01151 -0.08052 -1.19845 D9 1.04569 0.00040 -0.08617 0.01346 -0.07279 0.97290 D10 0.95996 -0.00073 -0.08090 0.01248 -0.06844 0.89152 D11 3.01819 -0.00065 -0.09335 0.00395 -0.08938 2.92881 D12 -1.10137 -0.00106 -0.08749 0.00590 -0.08166 -1.18303 D13 -1.05421 -0.00025 -0.07296 0.01943 -0.05347 -1.10768 D14 1.00403 -0.00017 -0.08541 0.01090 -0.07441 0.92961 D15 -3.11553 -0.00059 -0.07955 0.01285 -0.06669 3.10096 D16 -2.83107 0.00020 -0.11863 -0.04675 -0.16543 -2.99650 D17 -0.74017 0.00015 -0.10933 -0.04182 -0.15115 -0.89131 D18 1.35011 0.00028 -0.11256 -0.04067 -0.15325 1.19686 D19 -0.61734 -0.00086 -0.11599 -0.04709 -0.16306 -0.78041 D20 1.47356 -0.00090 -0.10668 -0.04215 -0.14878 1.32478 D21 -2.71935 -0.00077 -0.10991 -0.04100 -0.15089 -2.87024 D22 1.35913 -0.00096 -0.12336 -0.05712 -0.18052 1.17862 D23 -2.83315 -0.00101 -0.11406 -0.05219 -0.16624 -2.99938 D24 -0.74287 -0.00088 -0.11729 -0.05104 -0.16834 -0.91121 D25 -1.75457 -0.00019 -0.07090 0.03290 -0.03857 -1.79314 D26 2.32233 0.00098 -0.09768 0.00509 -0.09245 2.22988 D27 0.29083 -0.00094 -0.08041 0.01268 -0.06808 0.22275 D28 1.98350 -0.00107 -0.16348 -0.06524 -0.22877 1.75473 D29 -0.22278 0.00010 -0.19026 -0.09305 -0.28265 -0.50543 D30 -2.25428 -0.00182 -0.17298 -0.08546 -0.25828 -2.51256 D31 2.41498 -0.00125 -0.05582 -0.01972 -0.07501 2.33997 D32 0.24790 0.00044 -0.07062 -0.02817 -0.09833 0.14956 D33 -1.81465 0.00029 -0.07355 -0.02545 -0.09841 -1.91306 D34 -1.32503 -0.00150 0.03834 0.07899 0.11681 -1.20822 D35 2.79107 0.00018 0.02353 0.07054 0.09348 2.88455 D36 0.72853 0.00004 0.02060 0.07326 0.09340 0.82193 D37 3.02099 -0.00262 0.01153 -0.02195 -0.01124 3.00975 D38 -1.15835 -0.00269 0.02174 -0.01819 0.00292 -1.15543 D39 0.91811 -0.00227 0.01674 -0.01634 -0.00035 0.91776 D40 -1.01360 0.00244 0.00473 0.00199 0.00740 -1.00620 D41 1.09024 0.00236 0.01493 0.00575 0.02157 1.11181 D42 -3.11648 0.00278 0.00993 0.00760 0.01830 -3.09818 D43 0.95955 -0.00005 0.01084 -0.01089 -0.00020 0.95936 D44 3.06340 -0.00013 0.02104 -0.00713 0.01397 3.07737 D45 -1.14332 0.00029 0.01604 -0.00529 0.01069 -1.13263 D46 1.07904 0.00033 -0.02757 0.02550 -0.00258 1.07647 D47 -3.12758 0.00012 -0.01864 0.02904 0.01008 -3.11750 D48 -1.07263 0.00003 -0.02258 0.02605 0.00309 -1.06954 D49 -1.11983 -0.00059 -0.04731 -0.01000 -0.05706 -1.17689 D50 0.95673 -0.00081 -0.03838 -0.00645 -0.04440 0.91233 D51 3.01168 -0.00089 -0.04232 -0.00944 -0.05140 2.96029 D52 -3.12740 0.00092 -0.04237 0.01534 -0.02708 3.12870 D53 -1.05084 0.00070 -0.03343 0.01888 -0.01442 -1.06526 D54 1.00412 0.00062 -0.03738 0.01589 -0.02142 0.98270 D55 0.45287 0.00096 0.15979 0.06707 0.22673 0.67961 D56 2.56904 0.00071 0.16194 0.06415 0.22589 2.79492 D57 -1.62517 0.00058 0.15685 0.06017 0.21688 -1.40829 D58 2.69835 0.00186 0.16961 0.07694 0.24660 2.94495 D59 -1.46867 0.00160 0.17175 0.07402 0.24575 -1.22292 D60 0.62031 0.00148 0.16666 0.07004 0.23674 0.85706 D61 -1.62378 0.00021 0.16441 0.06098 0.22555 -1.39824 D62 0.49238 -0.00004 0.16655 0.05806 0.22470 0.71708 D63 2.58136 -0.00016 0.16146 0.05408 0.21569 2.79706 D64 -0.97685 -0.00039 0.01788 -0.01849 -0.00068 -0.97753 D65 1.18829 -0.00017 0.02258 -0.01001 0.01257 1.20085 D66 -3.04716 0.00005 0.01821 -0.01041 0.00776 -3.03939 D67 3.11749 -0.00039 0.00034 -0.03387 -0.03353 3.08396 D68 -1.00055 -0.00016 0.00505 -0.02538 -0.02028 -1.02084 D69 1.04719 0.00006 0.00068 -0.02579 -0.02509 1.02210 D70 1.12877 -0.00004 0.02041 -0.01399 0.00640 1.13517 D71 -2.98928 0.00019 0.02511 -0.00551 0.01965 -2.96963 D72 -0.94154 0.00040 0.02074 -0.00591 0.01484 -0.92669 Item Value Threshold Converged? Maximum Force 0.007197 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.699943 0.001800 NO RMS Displacement 0.191243 0.001200 NO Predicted change in Energy=-4.750611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067421 0.096065 -0.077918 2 7 0 0.072180 0.150347 1.389437 3 6 0 1.351093 -0.221363 2.024986 4 6 0 1.301255 -1.630934 2.648258 5 1 0 2.284749 -1.963897 3.003893 6 1 0 0.607521 -1.676497 3.490438 7 1 0 0.953027 -2.352159 1.901289 8 6 0 1.887589 0.837720 2.990975 9 1 0 1.235782 1.046610 3.844443 10 1 0 2.843587 0.488786 3.391864 11 1 0 2.082134 1.781270 2.464889 12 1 0 2.111719 -0.280734 1.253186 13 6 0 -0.795464 1.040179 2.183879 14 6 0 -1.377446 0.324517 3.424837 15 1 0 -0.660386 -0.339766 3.900475 16 1 0 -1.712785 1.055458 4.170800 17 1 0 -2.243134 -0.286804 3.145882 18 6 0 -1.947828 1.719950 1.431896 19 1 0 -1.635703 2.305306 0.563710 20 1 0 -2.718981 1.014960 1.120671 21 1 0 -2.427180 2.418893 2.122399 22 1 0 -0.202203 1.874142 2.585648 23 6 0 1.217244 -0.218668 -0.845745 24 1 0 0.955605 -0.323829 -1.900870 25 1 0 1.958489 0.586112 -0.800298 26 1 0 1.693596 -1.150805 -0.528821 27 6 0 -1.145341 -0.941335 -0.451556 28 1 0 -1.177693 -1.118944 -1.534194 29 1 0 -0.927307 -1.881020 0.057907 30 1 0 -2.147956 -0.628229 -0.159104 31 1 0 -0.386922 1.064097 -0.480098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474980 0.000000 3 C 2.556393 1.475706 0.000000 4 C 3.505400 2.503641 1.542025 0.000000 5 H 4.390182 3.460051 2.205990 1.097543 0.000000 6 H 4.041124 2.835164 2.194963 1.092067 1.769864 7 H 3.309436 2.701928 2.171186 1.095167 1.771995 8 C 3.713518 2.516568 1.530562 2.560370 2.829657 9 H 4.241083 2.860823 2.220692 2.933323 3.296969 10 H 4.546160 3.435833 2.144808 2.724876 2.545285 11 H 3.731804 2.802930 2.176803 3.505214 3.789175 12 H 2.581175 2.089046 1.085243 2.103834 2.434738 13 C 2.556780 1.475041 2.494883 3.427349 4.380023 14 C 3.746685 2.504916 3.114882 3.406215 4.338860 15 H 4.045883 2.661236 2.752731 2.661428 3.480730 16 H 4.656099 3.426558 3.952485 4.315005 5.143778 17 H 3.908094 2.938856 3.765522 3.823219 4.830582 18 C 2.907314 2.558494 3.873414 4.823329 5.827230 19 H 2.784231 2.870982 4.176163 5.335265 6.288921 20 H 3.051517 2.934344 4.348768 5.049414 6.120248 21 H 3.975599 3.454032 4.610400 5.529815 6.495241 22 H 3.205356 2.116052 2.667998 3.814428 4.592429 23 C 1.529372 2.538382 2.873852 3.769564 4.359484 24 H 2.132146 3.439681 3.947057 4.745795 5.339770 25 H 2.205966 2.922840 3.000529 4.152082 4.591389 26 H 2.204354 2.828728 2.739179 3.237018 3.672961 27 C 1.541985 2.462394 3.589402 4.008769 4.975066 28 H 2.197656 3.423580 4.457373 4.888785 5.770328 29 H 2.160258 2.626480 3.437291 3.426216 4.359244 30 H 2.204500 2.816588 4.144772 4.558921 5.606910 31 H 1.095863 2.130933 3.308859 4.460912 5.333363 6 7 8 9 10 6 H 0.000000 7 H 1.761047 0.000000 8 C 2.865192 3.498021 0.000000 9 H 2.816974 3.925229 1.094027 0.000000 10 H 3.114187 3.723842 1.093800 1.760975 0.000000 11 H 3.896458 4.321777 1.097679 1.777415 1.763407 12 H 3.035797 2.460367 2.078722 3.040349 2.387830 13 C 3.325025 3.826883 2.809122 2.623637 3.873751 14 C 2.819300 3.862239 3.333477 2.743437 4.224357 15 H 1.887477 3.263368 2.950567 2.349602 3.636346 16 H 3.648327 4.885599 3.795008 2.966586 4.657079 17 H 3.190015 4.003766 4.283856 3.790624 5.151386 18 C 4.722632 5.021689 4.233141 4.050820 5.321174 19 H 5.427020 5.493871 4.523164 4.537946 5.600200 20 H 4.891355 5.042866 4.974932 4.802092 6.031363 21 H 5.277609 5.851292 4.676726 4.273861 5.754810 22 H 3.752510 4.434469 2.367634 2.082588 3.441806 23 C 4.615140 3.488236 4.035560 4.857894 4.593780 24 H 5.569298 4.309355 5.113506 5.913140 5.677838 25 H 5.035368 4.116182 3.800275 4.723133 4.285684 26 H 4.196469 2.810183 4.047324 4.915655 4.402556 27 C 4.376335 3.453904 4.920846 5.298800 5.720898 28 H 5.361416 4.226503 5.805312 6.280463 6.559080 29 H 3.765607 2.675011 4.890611 5.252411 5.563352 30 H 4.691554 4.102834 5.325189 5.503014 6.226765 31 H 4.925944 4.374616 4.156079 4.618996 5.075357 11 12 13 14 15 11 H 0.000000 12 H 2.391853 0.000000 13 C 2.984753 3.326066 0.000000 14 C 3.874574 4.154115 1.546238 0.000000 15 H 3.752482 3.833561 2.206626 1.087050 0.000000 16 H 4.223546 4.992465 2.188507 1.096899 1.768408 17 H 4.842377 4.748376 2.186797 1.095876 1.754225 18 C 4.160700 4.529304 1.534767 2.498877 3.463210 19 H 4.208492 4.605014 2.220698 3.489451 4.368255 20 H 5.044290 5.003204 2.197946 2.754199 3.714890 21 H 4.567031 5.352114 2.137085 2.680429 3.727374 22 H 2.289411 3.431207 1.099486 2.118200 2.615357 23 C 3.963343 2.282422 3.848937 5.026464 5.105563 24 H 4.975979 3.359543 4.648864 5.850354 6.022233 25 H 3.479244 2.234211 4.086043 5.389681 5.460131 26 H 4.208363 2.026672 4.284224 5.219127 5.081110 27 C 5.131747 3.735101 3.315770 4.084444 4.420096 28 H 5.918646 4.392302 4.316478 5.168701 5.514558 29 H 5.316264 3.636659 3.615320 4.050090 4.148739 30 H 5.530342 4.501128 3.178426 3.787618 4.333159 31 H 3.909414 3.325063 2.695228 4.095929 4.608149 16 17 18 19 20 16 H 0.000000 17 H 1.770140 0.000000 18 C 2.828142 2.655563 0.000000 19 H 3.818266 3.708857 1.092616 0.000000 20 H 3.212064 2.454078 1.090206 1.774454 0.000000 21 H 2.562277 2.898653 1.093203 1.751813 1.749180 22 H 2.337692 3.024722 2.098124 2.515762 3.036202 23 C 5.947620 5.283175 4.354718 4.061566 4.569737 24 H 6.774062 5.975199 4.869732 4.438624 4.942130 25 H 6.197608 5.829918 4.639783 4.211219 5.074717 26 H 6.209465 5.454152 5.034443 4.921642 5.184805 27 C 5.067085 3.817737 3.357651 3.436844 2.962319 28 H 6.128727 4.871419 4.177334 4.041839 3.738639 29 H 5.114270 3.715980 3.987016 4.275861 3.567389 30 H 4.666074 3.323938 2.843463 3.064391 2.159622 31 H 4.836200 4.291641 2.553878 2.046849 2.829024 21 22 23 24 25 21 H 0.000000 22 H 2.337066 0.000000 23 C 5.389660 4.262528 0.000000 24 H 5.928950 5.128396 1.092155 0.000000 25 H 5.579905 4.218085 1.095070 1.745000 0.000000 26 H 6.062384 4.737539 1.093724 1.763814 1.777849 27 C 4.422611 4.247473 2.501888 2.625985 3.476848 28 H 5.239101 5.184905 2.649563 2.305997 3.644373 29 H 5.000099 4.584374 2.859913 3.131614 3.892437 30 H 3.816828 4.193028 3.458871 3.571904 4.329970 31 H 3.573670 3.176333 2.086272 2.397355 2.414942 26 27 28 29 30 26 H 0.000000 27 C 2.847703 0.000000 28 H 3.042383 1.097586 0.000000 29 H 2.783271 1.090917 1.782761 0.000000 30 H 3.894522 1.090321 1.753021 1.762544 0.000000 31 H 3.039197 2.144241 2.549923 3.042232 2.463381 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.537634 -0.011549 -0.270871 2 7 0 -0.076417 -0.013020 -0.069858 3 6 0 0.678398 -1.279195 -0.138884 4 6 0 1.054174 -1.807764 1.260133 5 1 0 1.497279 -2.811118 1.220910 6 1 0 1.763163 -1.148009 1.764780 7 1 0 0.157725 -1.861403 1.886945 8 6 0 1.870916 -1.231901 -1.097156 9 1 0 2.637832 -0.497828 -0.832827 10 1 0 2.351447 -2.214485 -1.101352 11 1 0 1.537630 -1.030080 -2.123357 12 1 0 0.031490 -2.039990 -0.563683 13 6 0 0.708692 1.208088 -0.331093 14 6 0 1.716844 1.502064 0.803834 15 1 0 2.183772 0.601135 1.193683 16 1 0 2.510121 2.173006 0.452073 17 1 0 1.215920 1.992477 1.646161 18 6 0 -0.091400 2.487392 -0.611711 19 1 0 -0.797641 2.403954 -1.441212 20 1 0 -0.624384 2.849893 0.267533 21 1 0 0.620821 3.269748 -0.886944 22 1 0 1.323558 1.067662 -1.231698 23 6 0 -2.141837 -1.353663 -0.686381 24 1 0 -3.227561 -1.236853 -0.705414 25 1 0 -1.856750 -1.663864 -1.697163 26 1 0 -1.908951 -2.166519 0.007348 27 6 0 -2.231036 0.476642 1.016988 28 1 0 -3.320347 0.354269 0.961122 29 1 0 -1.850737 -0.094687 1.864959 30 1 0 -2.048010 1.532654 1.217341 31 1 0 -1.824161 0.670488 -1.079353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2904993 1.1967684 0.8250621 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.5617452550 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.29D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997398 0.004399 -0.018412 0.069560 Ang= 8.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.330919344 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0099 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 -0.003909725 -0.004440919 0.001329382 2 7 0.000305980 0.007060301 0.000814653 3 6 -0.003158000 -0.000609536 -0.000051321 4 6 -0.001166546 -0.001616623 0.000649205 5 1 0.001078914 0.001767473 -0.000269081 6 1 0.000525843 -0.001858584 0.001122212 7 1 0.000075201 -0.000355870 0.000000012 8 6 0.006858136 0.001229572 0.003773283 9 1 0.001011881 -0.001223162 0.000091267 10 1 0.001913177 -0.000123758 0.001219657 11 1 -0.001358057 -0.000338607 0.001091350 12 1 0.001563512 0.000434626 -0.004468822 13 6 -0.000570607 0.002548863 0.002624411 14 6 -0.005806007 -0.000513117 -0.003150917 15 1 0.001346737 0.001690812 0.001949419 16 1 -0.000418596 0.000773135 -0.000280981 17 1 -0.000479830 -0.001581635 -0.000603854 18 6 -0.000675052 0.000740104 0.000919606 19 1 0.001598842 -0.000307561 -0.000229339 20 1 -0.001256930 -0.002630692 -0.002366125 21 1 -0.000687674 0.001155813 0.001715444 22 1 0.001943897 0.001242592 -0.002756891 23 6 0.003174644 0.000324240 -0.003632414 24 1 -0.000221098 -0.001347097 -0.002294317 25 1 0.000676700 0.000330162 0.004026946 26 1 -0.000213241 -0.001526682 -0.001202473 27 6 0.000108748 -0.000583490 -0.005213323 28 1 0.000442490 -0.000535777 -0.000564406 29 1 0.000140218 -0.003507356 -0.000332306 30 1 -0.001255553 0.001174755 0.003330636 31 1 -0.001588003 0.002628016 0.002759088 ------------------------------------------------------------------- Cartesian Forces: Max 0.007060301 RMS 0.002168094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017593260 RMS 0.002878017 Search for a local minimum. Step number 9 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.66D-03 DEPred=-4.75D-03 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 2.0182D+00 3.4138D+00 Trust test= 5.59D-01 RLast= 1.14D+00 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00160 0.00230 0.00231 0.00235 Eigenvalues --- 0.00266 0.00505 0.00803 0.01001 0.01224 Eigenvalues --- 0.02989 0.03863 0.03963 0.04742 0.04959 Eigenvalues --- 0.04972 0.05051 0.05114 0.05220 0.05261 Eigenvalues --- 0.05300 0.05418 0.05498 0.05523 0.05590 Eigenvalues --- 0.05651 0.05701 0.05745 0.05857 0.05971 Eigenvalues --- 0.06367 0.12608 0.15194 0.15987 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16021 0.16034 0.16055 0.16575 0.17543 Eigenvalues --- 0.17885 0.18729 0.19731 0.19951 0.22525 Eigenvalues --- 0.26698 0.27466 0.27621 0.27827 0.28074 Eigenvalues --- 0.28426 0.29956 0.31589 0.31864 0.32013 Eigenvalues --- 0.32031 0.32067 0.32073 0.32099 0.32122 Eigenvalues --- 0.32134 0.32149 0.32187 0.32213 0.32232 Eigenvalues --- 0.32248 0.32267 0.32325 0.32359 0.32441 Eigenvalues --- 0.32563 0.32714 0.33708 0.34061 0.40657 Eigenvalues --- 0.59269 1.18611 RFO step: Lambda=-4.35127034D-03 EMin= 9.33439730D-04 Quartic linear search produced a step of -0.08621. Iteration 1 RMS(Cart)= 0.10414662 RMS(Int)= 0.00308607 Iteration 2 RMS(Cart)= 0.00510163 RMS(Int)= 0.00023741 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00023721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78731 0.00230 0.00223 -0.00605 -0.00382 2.78349 R2 2.89009 0.00488 0.00173 -0.01362 -0.01189 2.87821 R3 2.91393 0.00340 0.00166 -0.02180 -0.02014 2.89379 R4 2.07088 0.00177 0.00048 0.00521 0.00569 2.07657 R5 2.78868 0.00840 0.00226 -0.00661 -0.00435 2.78433 R6 2.78742 0.00365 0.00160 -0.00342 -0.00182 2.78560 R7 2.91400 0.00248 0.00012 -0.00150 -0.00139 2.91262 R8 2.89234 0.00654 0.00120 -0.00110 0.00010 2.89244 R9 2.05081 0.00425 0.00090 0.00137 0.00227 2.05308 R10 2.07406 0.00034 0.00034 -0.00918 -0.00883 2.06522 R11 2.06371 0.00061 0.00069 -0.01104 -0.01035 2.05336 R12 2.06957 0.00021 0.00006 -0.00927 -0.00921 2.06035 R13 2.06741 -0.00077 0.00022 -0.00845 -0.00823 2.05918 R14 2.06698 0.00216 0.00034 -0.00311 -0.00277 2.06422 R15 2.07431 -0.00105 -0.00009 -0.00790 -0.00799 2.06633 R16 2.92197 0.00017 0.00157 -0.02844 -0.02687 2.89510 R17 2.90029 0.00029 0.00035 -0.00549 -0.00515 2.89514 R18 2.07773 0.00098 0.00002 0.00350 0.00353 2.08125 R19 2.05423 0.00071 0.00069 -0.01008 -0.00940 2.04483 R20 2.07284 0.00045 0.00030 -0.00973 -0.00944 2.06340 R21 2.07091 0.00141 0.00022 -0.00269 -0.00247 2.06844 R22 2.06475 0.00048 0.00039 -0.00853 -0.00815 2.05660 R23 2.06019 0.00327 0.00062 -0.00995 -0.00932 2.05087 R24 2.06585 0.00212 0.00054 -0.00642 -0.00588 2.05998 R25 2.06387 0.00240 0.00046 -0.00360 -0.00315 2.06072 R26 2.06938 0.00086 -0.00010 -0.00434 -0.00444 2.06494 R27 2.06684 0.00086 0.00042 -0.00996 -0.00954 2.05730 R28 2.07414 0.00063 -0.00009 0.00115 0.00106 2.07520 R29 2.06153 0.00290 0.00069 -0.00907 -0.00838 2.05315 R30 2.06041 0.00239 0.00044 -0.01034 -0.00990 2.05051 A1 2.01256 0.00020 0.00064 0.01141 0.01239 2.02495 A2 1.90920 0.00413 -0.00012 0.04629 0.04627 1.95547 A3 1.93926 -0.00395 -0.00153 -0.01249 -0.01410 1.92516 A4 1.90402 -0.00313 -0.00135 -0.03336 -0.03513 1.86889 A5 1.81567 0.00225 0.00141 -0.01491 -0.01372 1.80195 A6 1.87712 0.00029 0.00104 -0.00146 -0.00088 1.87624 A7 2.09578 -0.00602 -0.00357 0.01206 0.00854 2.10433 A8 2.09709 -0.01159 -0.00322 0.00178 -0.00147 2.09562 A9 2.01504 0.01759 -0.00096 0.01270 0.01188 2.02692 A10 1.95661 0.00066 -0.00303 0.05460 0.05158 2.00819 A11 1.98373 0.00904 0.00247 0.01763 0.01982 2.00355 A12 1.89116 -0.00446 0.00054 -0.01973 -0.01846 1.87270 A13 1.97007 -0.00760 -0.00294 -0.01750 -0.02183 1.94824 A14 1.83392 0.00165 0.00324 -0.03559 -0.03248 1.80143 A15 1.81422 0.00008 0.00022 -0.01065 -0.01100 1.80322 A16 1.95986 -0.00383 -0.00092 -0.01100 -0.01184 1.94802 A17 1.95021 0.00357 -0.00161 0.02609 0.02438 1.97459 A18 1.91408 0.00056 0.00136 0.01009 0.01130 1.92538 A19 1.88252 -0.00023 0.00043 -0.01103 -0.01050 1.87202 A20 1.88194 0.00103 0.00049 -0.00862 -0.00810 1.87384 A21 1.87185 -0.00107 0.00034 -0.00678 -0.00673 1.86511 A22 1.99944 -0.00068 -0.00161 0.01444 0.01282 2.01226 A23 1.89329 0.00100 -0.00083 0.00955 0.00871 1.90200 A24 1.93311 0.00063 0.00201 -0.00876 -0.00673 1.92637 A25 1.87100 -0.00070 0.00040 -0.01324 -0.01287 1.85813 A26 1.89163 -0.00013 0.00009 -0.00320 -0.00310 1.88853 A27 1.87022 -0.00014 -0.00004 0.00031 0.00029 1.87051 A28 1.95459 0.00564 -0.00190 0.03266 0.03079 1.98538 A29 2.03192 -0.00367 -0.00012 0.01483 0.01487 2.04679 A30 1.91452 -0.00056 -0.00069 0.00570 0.00513 1.91965 A31 1.89191 -0.00361 -0.00018 -0.02254 -0.02314 1.86877 A32 1.83474 0.00130 0.00291 -0.01128 -0.00897 1.82576 A33 1.82165 0.00106 0.00045 -0.02594 -0.02575 1.79589 A34 1.96678 0.00012 -0.00189 0.02230 0.02038 1.98716 A35 1.93097 -0.00117 0.00093 -0.00918 -0.00823 1.92275 A36 1.92967 0.00037 0.00047 -0.00201 -0.00161 1.92806 A37 1.88737 -0.00024 0.00057 -0.01702 -0.01639 1.87098 A38 1.86667 0.00047 0.00007 0.00335 0.00332 1.86998 A39 1.87899 0.00052 -0.00010 0.00192 0.00181 1.88080 A40 1.99558 -0.00233 -0.00061 -0.00162 -0.00234 1.99324 A41 1.96553 0.00004 -0.00095 0.02125 0.02027 1.98580 A42 1.87856 0.00004 0.00011 -0.01136 -0.01127 1.86729 A43 1.89829 0.00059 0.00010 0.00270 0.00269 1.90098 A44 1.85941 0.00110 0.00082 -0.00930 -0.00858 1.85083 A45 1.85834 0.00083 0.00073 -0.00391 -0.00312 1.85522 A46 1.87928 0.00141 -0.00015 0.00240 0.00224 1.88152 A47 1.97851 -0.00297 0.00120 -0.01403 -0.01281 1.96569 A48 1.97769 0.00057 -0.00157 0.01885 0.01729 1.99498 A49 1.84732 0.00194 0.00097 0.00096 0.00194 1.84926 A50 1.87781 -0.00134 -0.00009 -0.01231 -0.01242 1.86539 A51 1.89600 0.00055 -0.00026 0.00276 0.00253 1.89853 A52 1.94817 0.00019 -0.00020 -0.01059 -0.01075 1.93742 A53 1.90353 0.00224 -0.00074 0.02739 0.02655 1.93008 A54 1.96560 -0.00275 0.00020 0.00533 0.00539 1.97098 A55 1.90408 -0.00139 -0.00050 -0.01122 -0.01163 1.89245 A56 1.85869 0.00179 0.00082 -0.00919 -0.00838 1.85032 A57 1.88166 -0.00013 0.00044 -0.00299 -0.00280 1.87887 D1 -0.10598 -0.00205 0.02411 -0.13329 -0.10927 -0.21525 D2 2.61022 0.00210 0.00770 -0.05897 -0.05169 2.55853 D3 2.04721 -0.00275 0.02270 -0.13225 -0.10903 1.93818 D4 -1.51978 0.00140 0.00629 -0.05793 -0.05145 -1.57122 D5 -2.16615 -0.00220 0.02297 -0.11245 -0.08942 -2.25557 D6 0.55005 0.00195 0.00656 -0.03814 -0.03183 0.51821 D7 3.04744 0.00232 0.00514 0.10476 0.10985 -3.12589 D8 -1.19845 0.00391 0.00694 0.09943 0.10634 -1.09211 D9 0.97290 0.00270 0.00628 0.10714 0.11336 1.08626 D10 0.89152 -0.00081 0.00590 0.06171 0.06783 0.95935 D11 2.92881 0.00078 0.00771 0.05638 0.06432 2.99313 D12 -1.18303 -0.00043 0.00704 0.06409 0.07134 -1.11169 D13 -1.10768 -0.00090 0.00461 0.08519 0.08962 -1.01806 D14 0.92961 0.00069 0.00642 0.07986 0.08611 1.01572 D15 3.10096 -0.00052 0.00575 0.08757 0.09313 -3.08910 D16 -2.99650 -0.00148 0.01426 -0.03571 -0.02120 -3.01769 D17 -0.89131 -0.00160 0.01303 -0.03825 -0.02508 -0.91640 D18 1.19686 -0.00200 0.01321 -0.02011 -0.00661 1.19025 D19 -0.78041 -0.00053 0.01406 -0.01229 0.00162 -0.77878 D20 1.32478 -0.00066 0.01283 -0.01484 -0.00226 1.32251 D21 -2.87024 -0.00105 0.01301 0.00330 0.01621 -2.85403 D22 1.17862 0.00073 0.01556 -0.04650 -0.03097 1.14765 D23 -2.99938 0.00060 0.01433 -0.04904 -0.03486 -3.03424 D24 -0.91121 0.00020 0.01451 -0.03090 -0.01639 -0.92760 D25 -1.79314 -0.00049 0.00333 0.14992 0.15406 -1.63908 D26 2.22988 0.00157 0.00797 0.10962 0.11703 2.34691 D27 0.22275 -0.00083 0.00587 0.12527 0.13134 0.35409 D28 1.75473 0.00207 0.01972 0.08151 0.10174 1.85647 D29 -0.50543 0.00413 0.02437 0.04120 0.06472 -0.44071 D30 -2.51256 0.00173 0.02227 0.05686 0.07902 -2.43354 D31 2.33997 -0.00273 0.00647 0.01083 0.01746 2.35743 D32 0.14956 0.00039 0.00848 0.00052 0.00880 0.15836 D33 -1.91306 0.00189 0.00848 0.02006 0.02856 -1.88450 D34 -1.20822 -0.00390 -0.01007 0.08187 0.07198 -1.13625 D35 2.88455 -0.00077 -0.00806 0.07155 0.06331 2.94786 D36 0.82193 0.00073 -0.00805 0.09109 0.08307 0.90500 D37 3.00975 -0.00368 0.00097 -0.04032 -0.03939 2.97036 D38 -1.15543 -0.00414 -0.00025 -0.04364 -0.04406 -1.19949 D39 0.91776 -0.00287 0.00003 -0.02917 -0.02911 0.88865 D40 -1.00620 0.00286 -0.00064 0.01748 0.01657 -0.98963 D41 1.11181 0.00239 -0.00186 0.01416 0.01190 1.12371 D42 -3.09818 0.00366 -0.00158 0.02863 0.02684 -3.07134 D43 0.95936 0.00033 0.00002 -0.02355 -0.02317 0.93619 D44 3.07737 -0.00013 -0.00120 -0.02688 -0.02783 3.04953 D45 -1.13263 0.00114 -0.00092 -0.01241 -0.01289 -1.14552 D46 1.07647 0.00169 0.00022 0.07653 0.07658 1.15304 D47 -3.11750 0.00107 -0.00087 0.07582 0.07480 -3.04270 D48 -1.06954 0.00186 -0.00027 0.07691 0.07648 -0.99306 D49 -1.17689 -0.00049 0.00492 -0.00070 0.00444 -1.17245 D50 0.91233 -0.00111 0.00383 -0.00141 0.00266 0.91499 D51 2.96029 -0.00032 0.00443 -0.00032 0.00434 2.96462 D52 3.12870 0.00096 0.00233 0.05509 0.05734 -3.09714 D53 -1.06526 0.00035 0.00124 0.05438 0.05557 -1.00969 D54 0.98270 0.00114 0.00185 0.05547 0.05724 1.03994 D55 0.67961 0.00378 -0.01955 0.09632 0.07688 0.75649 D56 2.79492 0.00271 -0.01947 0.08330 0.06387 2.85879 D57 -1.40829 0.00284 -0.01870 0.07852 0.05987 -1.34841 D58 2.94495 0.00036 -0.02126 0.12300 0.10166 3.04661 D59 -1.22292 -0.00071 -0.02119 0.10998 0.08865 -1.13427 D60 0.85706 -0.00058 -0.02041 0.10520 0.08465 0.94170 D61 -1.39824 0.00065 -0.01944 0.07895 0.05960 -1.33864 D62 0.71708 -0.00042 -0.01937 0.06592 0.04659 0.76366 D63 2.79706 -0.00029 -0.01860 0.06115 0.04259 2.83964 D64 -0.97753 0.00125 0.00006 -0.01465 -0.01462 -0.99215 D65 1.20085 0.00018 -0.00108 0.00557 0.00451 1.20536 D66 -3.03939 0.00125 -0.00067 0.00573 0.00500 -3.03440 D67 3.08396 -0.00039 0.00289 -0.05148 -0.04837 3.03559 D68 -1.02084 -0.00146 0.00175 -0.03125 -0.02925 -1.05008 D69 1.02210 -0.00039 0.00216 -0.03109 -0.02876 0.99334 D70 1.13517 -0.00087 -0.00055 -0.01761 -0.01835 1.11682 D71 -2.96963 -0.00194 -0.00169 0.00262 0.00078 -2.96885 D72 -0.92669 -0.00087 -0.00128 0.00278 0.00127 -0.92543 Item Value Threshold Converged? Maximum Force 0.017593 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.467877 0.001800 NO RMS Displacement 0.103487 0.001200 NO Predicted change in Energy=-2.928010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091400 0.063464 -0.066426 2 7 0 0.064713 0.174606 1.394012 3 6 0 1.321436 -0.232719 2.046436 4 6 0 1.344531 -1.681514 2.571830 5 1 0 2.347773 -1.979685 2.886415 6 1 0 0.681134 -1.839500 3.417776 7 1 0 1.029861 -2.372878 1.789697 8 6 0 1.852515 0.753983 3.089105 9 1 0 1.232643 0.870929 3.977625 10 1 0 2.830012 0.411843 3.436435 11 1 0 1.996487 1.740823 2.640712 12 1 0 2.095839 -0.232497 1.284425 13 6 0 -0.797850 1.091124 2.161396 14 6 0 -1.361519 0.476950 3.446756 15 1 0 -0.636942 -0.092177 4.014184 16 1 0 -1.741667 1.261874 4.103748 17 1 0 -2.192498 -0.197231 3.216450 18 6 0 -1.972125 1.736784 1.418860 19 1 0 -1.684363 2.301261 0.534005 20 1 0 -2.757541 1.037666 1.150215 21 1 0 -2.423706 2.456550 2.101730 22 1 0 -0.214197 1.960850 2.501841 23 6 0 1.183049 -0.204656 -0.856154 24 1 0 0.917987 -0.245254 -1.913159 25 1 0 1.914289 0.601694 -0.760616 26 1 0 1.668969 -1.148712 -0.615631 27 6 0 -1.098548 -1.022394 -0.455696 28 1 0 -1.109428 -1.177752 -1.542743 29 1 0 -0.848453 -1.964879 0.023485 30 1 0 -2.117547 -0.772704 -0.178756 31 1 0 -0.451636 1.013579 -0.484797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.472957 0.000000 3 C 2.558909 1.473406 0.000000 4 C 3.473793 2.543692 1.541292 0.000000 5 H 4.340885 3.475715 2.193358 1.092869 0.000000 6 H 4.044470 2.920996 2.207330 1.086590 1.754902 7 H 3.261622 2.752772 2.175136 1.090291 1.759057 8 C 3.770013 2.530861 1.530615 2.541115 2.785552 9 H 4.331217 2.919586 2.226076 2.916118 3.249654 10 H 4.574500 3.445962 2.150199 2.708568 2.500896 11 H 3.808071 2.781915 2.168807 3.484564 3.745123 12 H 2.587742 2.074420 1.086444 2.078828 2.383801 13 C 2.553105 1.474075 2.501429 3.527857 4.455385 14 C 3.758539 2.517798 3.108501 3.570318 4.484181 15 H 4.119856 2.725581 2.779753 2.921063 3.707165 16 H 4.642189 3.433341 3.981073 4.531547 5.358462 17 H 3.906385 2.924815 3.703772 3.889627 4.888775 18 C 2.922875 2.567046 3.888488 4.900439 5.884502 19 H 2.811722 2.884708 4.212283 5.402724 6.333912 20 H 3.088299 2.961322 4.365220 5.122687 6.179241 21 H 3.983392 3.449690 4.610999 5.616420 6.562234 22 H 3.195489 2.120317 2.716120 3.962493 4.715867 23 C 1.523083 2.541213 2.906023 3.736076 4.302805 24 H 2.127109 3.441183 3.980115 4.728626 5.299853 25 H 2.189608 2.871543 2.987852 4.079566 4.489126 26 H 2.206784 2.891967 2.836622 3.247929 3.662733 27 C 1.531327 2.491466 3.569394 3.945756 4.895226 28 H 2.180942 3.439769 4.436710 4.817199 5.675630 29 H 2.166884 2.699928 3.435277 3.373950 4.290972 30 H 2.194781 2.851887 4.131546 4.514161 5.548978 31 H 1.098874 2.121419 3.332295 4.453394 5.306731 6 7 8 9 10 6 H 0.000000 7 H 1.748355 0.000000 8 C 2.864666 3.484607 0.000000 9 H 2.822059 3.917963 1.089673 0.000000 10 H 3.112326 3.702292 1.092336 1.747923 0.000000 11 H 3.892646 4.310584 1.093452 1.768477 1.759013 12 H 3.022422 2.443940 2.071043 3.035784 2.363330 13 C 3.514888 3.934209 2.828205 2.733144 3.904936 14 C 3.088561 4.072599 3.245717 2.677073 4.192050 15 H 2.268516 3.595577 2.787320 2.103392 3.550718 16 H 3.994877 5.123244 3.769032 3.002544 4.697671 17 H 3.315922 4.141577 4.157302 3.667689 5.064086 18 C 4.881112 5.102819 4.287597 4.191363 5.374625 19 H 5.572935 5.548995 4.629483 4.734268 5.689779 20 H 5.024380 5.136649 5.009231 4.893222 6.069531 21 H 5.461507 5.945407 4.707410 4.404778 5.793429 22 H 4.010389 4.564651 2.464287 2.336496 3.541200 23 C 4.603380 3.424205 4.114880 4.952248 4.638844 24 H 5.569253 4.272053 5.185987 6.003849 5.718896 25 H 4.993902 4.016763 3.853227 4.794586 4.299980 26 H 4.209676 2.773561 4.168813 5.036599 4.494729 27 C 4.340358 3.375755 4.942661 5.354760 5.713082 28 H 5.315145 4.136428 5.827412 6.336944 6.545091 29 H 3.725126 2.610370 4.907694 5.292258 5.552309 30 H 4.680354 4.042468 5.363869 5.585769 6.241082 31 H 4.965210 4.340075 4.260198 4.771830 5.148531 11 12 13 14 15 11 H 0.000000 12 H 2.396534 0.000000 13 C 2.908638 3.300680 0.000000 14 C 3.677403 4.139120 1.532019 0.000000 15 H 3.490166 3.865147 2.204294 1.082077 0.000000 16 H 4.042730 4.990810 2.166259 1.091905 1.749827 17 H 4.651357 4.703594 2.172105 1.094571 1.751334 18 C 4.152447 4.521556 1.532044 2.464221 3.444345 19 H 4.277963 4.612265 2.213310 3.452022 4.351698 20 H 5.031580 5.018628 2.205841 2.745428 3.738422 21 H 4.510086 5.322147 2.123995 2.618426 3.653220 22 H 2.225943 3.410152 1.101353 2.100280 2.584727 23 C 4.083460 2.327238 3.835181 5.045240 5.200501 24 H 5.083838 3.407644 4.618658 5.869107 6.129814 25 H 3.587953 2.216084 4.016640 5.333710 5.457925 26 H 4.365828 2.152181 4.337504 5.322558 5.279079 27 C 5.177099 3.722374 3.377358 4.188832 4.588922 28 H 5.972109 4.377228 4.354943 5.262764 5.681650 29 H 5.354978 3.641425 3.729930 4.236100 4.413324 30 H 5.585025 4.492811 3.269827 3.908651 4.498450 31 H 4.036212 3.342527 2.669872 4.070991 4.636579 16 17 18 19 20 16 H 0.000000 17 H 1.766220 0.000000 18 C 2.736288 2.649587 0.000000 19 H 3.718423 3.700834 1.088305 0.000000 20 H 3.131393 2.472564 1.085272 1.768643 0.000000 21 H 2.429095 2.887666 1.090092 1.740260 1.740707 22 H 2.321172 3.013579 2.076864 2.479848 3.024527 23 C 5.941826 5.289657 4.347413 4.053913 4.593162 24 H 6.748952 5.999192 4.835656 4.386978 4.953751 25 H 6.120775 5.772437 4.598125 4.185077 5.066295 26 H 6.302055 5.522779 5.071765 4.946596 5.243324 27 C 5.140039 3.919474 3.448211 3.517011 3.094358 28 H 6.183394 4.978391 4.243802 4.092305 3.856991 29 H 5.278097 3.889224 4.112422 4.377136 3.732213 30 H 4.756115 3.444447 2.978432 3.185111 2.335208 31 H 4.772900 4.265664 2.541421 2.053216 2.826843 21 22 23 24 25 21 H 0.000000 22 H 2.299508 0.000000 23 C 5.370268 4.232947 0.000000 24 H 5.880985 5.063690 1.090489 0.000000 25 H 5.518307 4.125698 1.092720 1.743070 0.000000 26 H 6.093599 4.788979 1.088674 1.750368 1.773449 27 C 4.516583 4.292883 2.456573 2.606637 3.436251 28 H 5.312030 5.197204 2.583365 2.262117 3.594581 29 H 5.133182 4.685710 2.828277 3.134965 3.851603 30 H 3.965153 4.275589 3.416941 3.535651 4.299213 31 H 3.558279 3.142246 2.072245 2.345367 2.417298 26 27 28 29 30 26 H 0.000000 27 C 2.775011 0.000000 28 H 2.929142 1.098147 0.000000 29 H 2.722501 1.086481 1.772215 0.000000 30 H 3.830137 1.085081 1.743797 1.752936 0.000000 31 H 3.031433 2.136475 2.520689 3.047462 2.461652 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.521146 0.174938 -0.265489 2 7 0 -0.067609 0.013389 -0.090180 3 6 0 0.551657 -1.321785 -0.159073 4 6 0 0.728809 -2.030115 1.198301 5 1 0 1.029153 -3.073265 1.071835 6 1 0 1.471538 -1.555566 1.833782 7 1 0 -0.210159 -2.026760 1.752435 8 6 0 1.825504 -1.395696 -1.004433 9 1 0 2.675798 -0.836457 -0.615026 10 1 0 2.145856 -2.437698 -1.073744 11 1 0 1.627093 -1.050523 -2.022827 12 1 0 -0.138944 -1.971187 -0.689835 13 6 0 0.834221 1.159299 -0.305792 14 6 0 1.904617 1.314876 0.779164 15 1 0 2.370202 0.382839 1.071445 16 1 0 2.699538 1.977749 0.431373 17 1 0 1.472595 1.756904 1.682521 18 6 0 0.187717 2.534568 -0.500285 19 1 0 -0.522823 2.581212 -1.323307 20 1 0 -0.284391 2.926672 0.394804 21 1 0 0.988184 3.229848 -0.753541 22 1 0 1.402605 1.020683 -1.238906 23 6 0 -2.268832 -1.039754 -0.799597 24 1 0 -3.321307 -0.769555 -0.891546 25 1 0 -1.943485 -1.326059 -1.802700 26 1 0 -2.222352 -1.914458 -0.153112 27 6 0 -2.213731 0.593552 1.034531 28 1 0 -3.305717 0.587087 0.918552 29 1 0 -1.950154 -0.082979 1.842784 30 1 0 -1.951946 1.598757 1.348270 31 1 0 -1.730919 0.949727 -1.015971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2860887 1.1905662 0.8075026 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.1556088471 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.32D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998203 -0.020936 0.011646 0.054920 Ang= -6.87 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.330776710 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0096 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 -0.001055601 -0.000704466 -0.001260590 2 7 -0.004734472 0.003264852 0.006007544 3 6 0.004640741 -0.002592273 -0.004336866 4 6 -0.005761222 -0.001174042 -0.000610912 5 1 0.003804156 0.001651509 0.000344283 6 1 -0.004851861 0.000401631 0.005201897 7 1 -0.001076229 -0.001919193 -0.003059748 8 6 0.004651056 0.003799176 0.001202294 9 1 -0.002385319 -0.000447051 0.001007995 10 1 0.002577588 -0.001407020 -0.000079267 11 1 0.000152579 0.001928623 0.000557298 12 1 0.002630657 0.002018366 -0.005776727 13 6 0.002198739 0.008671491 0.001535025 14 6 -0.007690389 -0.006989710 -0.001413168 15 1 0.005455996 -0.003143488 0.002394199 16 1 -0.001797054 0.002998981 0.001274556 17 1 -0.001395445 -0.002323528 -0.000151433 18 6 0.001094987 0.002384144 -0.000831777 19 1 0.002245746 0.000559668 -0.003574442 20 1 -0.003010606 -0.006706265 -0.003452171 21 1 -0.001844957 0.002578415 0.002751417 22 1 0.005086050 0.000171668 -0.002087889 23 6 0.008378138 0.005462381 -0.003474768 24 1 -0.000813763 -0.000652719 -0.003198488 25 1 0.002833889 0.000842418 0.002827575 26 1 0.001357497 -0.004234224 0.002308601 27 6 -0.005544755 -0.001389267 -0.006038120 28 1 0.000532343 -0.000395365 -0.000034884 29 1 0.002043642 -0.005451639 0.002174153 30 1 -0.005746140 0.002239764 0.005271692 31 1 -0.001975990 0.000557162 0.004522719 ------------------------------------------------------------------- Cartesian Forces: Max 0.008671491 RMS 0.003440111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013341150 RMS 0.003238363 Search for a local minimum. Step number 10 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 1.43D-04 DEPred=-2.93D-03 R=-4.87D-02 Trust test=-4.87D-02 RLast= 5.59D-01 DXMaxT set to 1.01D+00 ITU= -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52655. Iteration 1 RMS(Cart)= 0.05402782 RMS(Int)= 0.00083734 Iteration 2 RMS(Cart)= 0.00143431 RMS(Int)= 0.00006075 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00006074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78349 -0.00278 0.00201 0.00000 0.00201 2.78550 R2 2.87821 0.01039 0.00626 0.00000 0.00626 2.88447 R3 2.89379 0.00890 0.01060 0.00000 0.01060 2.90439 R4 2.07657 -0.00059 -0.00300 0.00000 -0.00300 2.07358 R5 2.78433 0.00066 0.00229 0.00000 0.00229 2.78662 R6 2.78560 -0.00319 0.00096 0.00000 0.00096 2.78656 R7 2.91262 0.00149 0.00073 0.00000 0.00073 2.91335 R8 2.89244 0.00607 -0.00005 0.00000 -0.00005 2.89239 R9 2.05308 0.00593 -0.00120 0.00000 -0.00120 2.05189 R10 2.06522 0.00314 0.00465 0.00000 0.00465 2.06987 R11 2.05336 0.00695 0.00545 0.00000 0.00545 2.05881 R12 2.06035 0.00372 0.00485 0.00000 0.00485 2.06520 R13 2.05918 0.00214 0.00433 0.00000 0.00433 2.06352 R14 2.06422 0.00272 0.00146 0.00000 0.00146 2.06567 R15 2.06633 0.00153 0.00421 0.00000 0.00421 2.07053 R16 2.89510 0.00758 0.01415 0.00000 0.01415 2.90924 R17 2.89514 0.00314 0.00271 0.00000 0.00271 2.89785 R18 2.08125 0.00218 -0.00186 0.00000 -0.00186 2.07940 R19 2.04483 0.00657 0.00495 0.00000 0.00495 2.04978 R20 2.06340 0.00354 0.00497 0.00000 0.00497 2.06837 R21 2.06844 0.00253 0.00130 0.00000 0.00130 2.06974 R22 2.05660 0.00378 0.00429 0.00000 0.00429 2.06089 R23 2.05087 0.00736 0.00491 0.00000 0.00491 2.05578 R24 2.05998 0.00419 0.00310 0.00000 0.00310 2.06307 R25 2.06072 0.00332 0.00166 0.00000 0.00166 2.06238 R26 2.06494 0.00278 0.00234 0.00000 0.00234 2.06728 R27 2.05730 0.00478 0.00502 0.00000 0.00502 2.06232 R28 2.07520 0.00009 -0.00056 0.00000 -0.00056 2.07464 R29 2.05315 0.00615 0.00441 0.00000 0.00441 2.05756 R30 2.05051 0.00725 0.00521 0.00000 0.00521 2.05572 A1 2.02495 -0.00435 -0.00652 0.00000 -0.00661 2.01834 A2 1.95547 -0.00267 -0.02436 0.00000 -0.02439 1.93108 A3 1.92516 -0.00066 0.00743 0.00000 0.00744 1.93261 A4 1.86889 0.00784 0.01850 0.00000 0.01861 1.88750 A5 1.80195 0.00138 0.00722 0.00000 0.00728 1.80923 A6 1.87624 -0.00097 0.00047 0.00000 0.00058 1.87682 A7 2.10433 -0.00735 -0.00450 0.00000 -0.00439 2.09994 A8 2.09562 -0.00563 0.00078 0.00000 0.00092 2.09653 A9 2.02692 0.01334 -0.00626 0.00000 -0.00615 2.02077 A10 2.00819 -0.00791 -0.02716 0.00000 -0.02717 1.98102 A11 2.00355 0.00693 -0.01044 0.00000 -0.01035 1.99320 A12 1.87270 -0.00076 0.00972 0.00000 0.00954 1.88223 A13 1.94824 -0.00002 0.01149 0.00000 0.01185 1.96009 A14 1.80143 0.00447 0.01710 0.00000 0.01713 1.81857 A15 1.80322 -0.00240 0.00579 0.00000 0.00593 1.80916 A16 1.94802 -0.00345 0.00624 0.00000 0.00622 1.95424 A17 1.97459 -0.00134 -0.01284 0.00000 -0.01281 1.96177 A18 1.92538 0.00019 -0.00595 0.00000 -0.00592 1.91946 A19 1.87202 0.00235 0.00553 0.00000 0.00551 1.87753 A20 1.87384 0.00167 0.00426 0.00000 0.00425 1.87810 A21 1.86511 0.00095 0.00355 0.00000 0.00362 1.86873 A22 2.01226 -0.00234 -0.00675 0.00000 -0.00675 2.00552 A23 1.90200 -0.00122 -0.00459 0.00000 -0.00458 1.89742 A24 1.92637 0.00236 0.00355 0.00000 0.00354 1.92991 A25 1.85813 0.00161 0.00678 0.00000 0.00679 1.86492 A26 1.88853 -0.00018 0.00163 0.00000 0.00163 1.89016 A27 1.87051 -0.00014 -0.00015 0.00000 -0.00016 1.87035 A28 1.98538 -0.00271 -0.01621 0.00000 -0.01622 1.96916 A29 2.04679 -0.00522 -0.00783 0.00000 -0.00787 2.03893 A30 1.91965 0.00094 -0.00270 0.00000 -0.00274 1.91691 A31 1.86877 0.00428 0.01219 0.00000 0.01230 1.88107 A32 1.82576 0.00255 0.00473 0.00000 0.00488 1.83064 A33 1.79589 0.00138 0.01356 0.00000 0.01363 1.80952 A34 1.98716 -0.00219 -0.01073 0.00000 -0.01073 1.97644 A35 1.92275 -0.00063 0.00433 0.00000 0.00433 1.92707 A36 1.92806 0.00115 0.00085 0.00000 0.00087 1.92893 A37 1.87098 0.00145 0.00863 0.00000 0.00861 1.87959 A38 1.86998 0.00027 -0.00175 0.00000 -0.00172 1.86826 A39 1.88080 0.00009 -0.00095 0.00000 -0.00095 1.87985 A40 1.99324 -0.00179 0.00123 0.00000 0.00126 1.99450 A41 1.98580 -0.00266 -0.01067 0.00000 -0.01066 1.97513 A42 1.86729 0.00127 0.00593 0.00000 0.00594 1.87323 A43 1.90098 0.00107 -0.00142 0.00000 -0.00139 1.89959 A44 1.85083 0.00105 0.00452 0.00000 0.00454 1.85537 A45 1.85522 0.00159 0.00164 0.00000 0.00162 1.85685 A46 1.88152 0.00104 -0.00118 0.00000 -0.00118 1.88035 A47 1.96569 -0.00010 0.00675 0.00000 0.00674 1.97244 A48 1.99498 -0.00247 -0.00911 0.00000 -0.00911 1.98587 A49 1.84926 0.00105 -0.00102 0.00000 -0.00102 1.84824 A50 1.86539 0.00060 0.00654 0.00000 0.00654 1.87194 A51 1.89853 0.00020 -0.00133 0.00000 -0.00134 1.89719 A52 1.93742 0.00075 0.00566 0.00000 0.00565 1.94307 A53 1.93008 -0.00021 -0.01398 0.00000 -0.01396 1.91613 A54 1.97098 -0.00290 -0.00284 0.00000 -0.00280 1.96818 A55 1.89245 -0.00032 0.00612 0.00000 0.00610 1.89856 A56 1.85032 0.00211 0.00441 0.00000 0.00441 1.85473 A57 1.87887 0.00072 0.00147 0.00000 0.00153 1.88040 D1 -0.21525 -0.00424 0.05754 0.00000 0.05759 -0.15766 D2 2.55853 -0.00034 0.02722 0.00000 0.02730 2.58583 D3 1.93818 0.00075 0.05741 0.00000 0.05731 1.99549 D4 -1.57122 0.00465 0.02709 0.00000 0.02702 -1.54421 D5 -2.25557 -0.00267 0.04708 0.00000 0.04709 -2.20848 D6 0.51821 0.00123 0.01676 0.00000 0.01680 0.53501 D7 -3.12589 0.00047 -0.05784 0.00000 -0.05783 3.09946 D8 -1.09211 0.00234 -0.05599 0.00000 -0.05599 -1.14810 D9 1.08626 0.00051 -0.05969 0.00000 -0.05968 1.02658 D10 0.95935 0.00074 -0.03571 0.00000 -0.03577 0.92358 D11 2.99313 0.00262 -0.03387 0.00000 -0.03392 2.95920 D12 -1.11169 0.00078 -0.03756 0.00000 -0.03761 -1.14930 D13 -1.01806 -0.00183 -0.04719 0.00000 -0.04715 -1.06521 D14 1.01572 0.00004 -0.04534 0.00000 -0.04530 0.97042 D15 -3.08910 -0.00179 -0.04904 0.00000 -0.04899 -3.13809 D16 -3.01769 -0.00072 0.01116 0.00000 0.01110 -3.00659 D17 -0.91640 -0.00076 0.01321 0.00000 0.01317 -0.90322 D18 1.19025 -0.00199 0.00348 0.00000 0.00341 1.19366 D19 -0.77878 -0.00230 -0.00085 0.00000 -0.00082 -0.77960 D20 1.32251 -0.00234 0.00119 0.00000 0.00125 1.32377 D21 -2.85403 -0.00356 -0.00853 0.00000 -0.00851 -2.86254 D22 1.14765 0.00238 0.01631 0.00000 0.01632 1.16396 D23 -3.03424 0.00234 0.01835 0.00000 0.01839 -3.01585 D24 -0.92760 0.00112 0.00863 0.00000 0.00863 -0.91897 D25 -1.63908 -0.00232 -0.08112 0.00000 -0.08131 -1.72039 D26 2.34691 -0.00130 -0.06162 0.00000 -0.06149 2.28542 D27 0.35409 -0.00166 -0.06916 0.00000 -0.06920 0.28489 D28 1.85647 -0.00242 -0.05357 0.00000 -0.05370 1.80278 D29 -0.44071 -0.00141 -0.03408 0.00000 -0.03387 -0.47459 D30 -2.43354 -0.00177 -0.04161 0.00000 -0.04158 -2.47512 D31 2.35743 -0.00274 -0.00919 0.00000 -0.00924 2.34819 D32 0.15836 -0.00157 -0.00463 0.00000 -0.00459 0.15377 D33 -1.88450 -0.00058 -0.01504 0.00000 -0.01505 -1.89955 D34 -1.13625 -0.00302 -0.03790 0.00000 -0.03793 -1.17418 D35 2.94786 -0.00186 -0.03334 0.00000 -0.03328 2.91458 D36 0.90500 -0.00087 -0.04374 0.00000 -0.04374 0.86126 D37 2.97036 -0.00124 0.02074 0.00000 0.02077 2.99112 D38 -1.19949 -0.00168 0.02320 0.00000 0.02325 -1.17623 D39 0.88865 -0.00123 0.01533 0.00000 0.01534 0.90399 D40 -0.98963 0.00122 -0.00872 0.00000 -0.00867 -0.99830 D41 1.12371 0.00078 -0.00627 0.00000 -0.00618 1.11753 D42 -3.07134 0.00123 -0.01413 0.00000 -0.01410 -3.08544 D43 0.93619 0.00075 0.01220 0.00000 0.01211 0.94830 D44 3.04953 0.00030 0.01466 0.00000 0.01459 3.06413 D45 -1.14552 0.00075 0.00679 0.00000 0.00668 -1.13884 D46 1.15304 -0.00175 -0.04032 0.00000 -0.04027 1.11277 D47 -3.04270 -0.00212 -0.03939 0.00000 -0.03935 -3.08204 D48 -0.99306 -0.00165 -0.04027 0.00000 -0.04022 -1.03329 D49 -1.17245 0.00313 -0.00234 0.00000 -0.00239 -1.17485 D50 0.91499 0.00276 -0.00140 0.00000 -0.00147 0.91352 D51 2.96462 0.00323 -0.00228 0.00000 -0.00234 2.96228 D52 -3.09714 -0.00076 -0.03019 0.00000 -0.03018 -3.12731 D53 -1.00969 -0.00113 -0.02926 0.00000 -0.02925 -1.03894 D54 1.03994 -0.00066 -0.03014 0.00000 -0.03013 1.00982 D55 0.75649 0.00259 -0.04048 0.00000 -0.04051 0.71598 D56 2.85879 0.00249 -0.03363 0.00000 -0.03364 2.82515 D57 -1.34841 0.00292 -0.03153 0.00000 -0.03153 -1.37995 D58 3.04661 -0.00296 -0.05353 0.00000 -0.05351 2.99310 D59 -1.13427 -0.00305 -0.04668 0.00000 -0.04664 -1.18092 D60 0.94170 -0.00263 -0.04457 0.00000 -0.04454 0.89717 D61 -1.33864 0.00125 -0.03138 0.00000 -0.03141 -1.37005 D62 0.76366 0.00116 -0.02453 0.00000 -0.02454 0.73912 D63 2.83964 0.00159 -0.02242 0.00000 -0.02243 2.81721 D64 -0.99215 -0.00031 0.00770 0.00000 0.00770 -0.98444 D65 1.20536 -0.00270 -0.00237 0.00000 -0.00238 1.20298 D66 -3.03440 -0.00142 -0.00263 0.00000 -0.00262 -3.03701 D67 3.03559 0.00380 0.02547 0.00000 0.02542 3.06101 D68 -1.05008 0.00141 0.01540 0.00000 0.01534 -1.03475 D69 0.99334 0.00269 0.01514 0.00000 0.01510 1.00844 D70 1.11682 -0.00111 0.00966 0.00000 0.00971 1.12653 D71 -2.96885 -0.00349 -0.00041 0.00000 -0.00037 -2.96922 D72 -0.92543 -0.00222 -0.00067 0.00000 -0.00061 -0.92604 Item Value Threshold Converged? Maximum Force 0.013341 0.000450 NO RMS Force 0.003238 0.000300 NO Maximum Displacement 0.248432 0.001800 NO RMS Displacement 0.054283 0.001200 NO Predicted change in Energy=-9.383212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078943 0.080798 -0.072858 2 7 0 0.068382 0.162358 1.391514 3 6 0 1.337089 -0.226298 2.034804 4 6 0 1.321341 -1.655955 2.611522 5 1 0 2.314672 -1.973750 2.946259 6 1 0 0.641881 -1.754977 3.457383 7 1 0 0.987987 -2.362998 1.847777 8 6 0 1.871917 0.798809 3.037707 9 1 0 1.235557 0.964608 3.909455 10 1 0 2.838414 0.451749 3.412293 11 1 0 2.042635 1.763916 2.547876 12 1 0 2.103786 -0.257494 1.266566 13 6 0 -0.796923 1.064918 2.173197 14 6 0 -1.370173 0.397058 3.436299 15 1 0 -0.649016 -0.223642 3.957096 16 1 0 -1.726648 1.155202 4.140678 17 1 0 -2.219764 -0.244632 3.179354 18 6 0 -1.959911 1.728074 1.425375 19 1 0 -1.659489 2.303558 0.549065 20 1 0 -2.737802 1.025438 1.134429 21 1 0 -2.426280 2.436852 2.112404 22 1 0 -0.208070 1.916402 2.546079 23 6 0 1.201656 -0.211638 -0.850307 24 1 0 0.939304 -0.286513 -1.907021 25 1 0 1.937757 0.594623 -0.780729 26 1 0 1.682759 -1.149927 -0.568950 27 6 0 -1.123258 -0.980454 -0.454084 28 1 0 -1.144558 -1.148146 -1.538844 29 1 0 -0.890309 -1.921512 0.041564 30 1 0 -2.134360 -0.697404 -0.169568 31 1 0 -0.417814 1.040405 -0.483177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474022 0.000000 3 C 2.557674 1.474617 0.000000 4 C 3.490416 2.522814 1.541678 0.000000 5 H 4.366420 3.467853 2.200001 1.095330 0.000000 6 H 4.043793 2.876264 2.200887 1.089474 1.762765 7 H 3.286231 2.726036 2.173094 1.092859 1.765862 8 C 3.741258 2.523442 1.530587 2.551594 2.809177 9 H 4.285773 2.888933 2.223259 2.925635 3.275085 10 H 4.560138 3.440985 2.147370 2.717566 2.524785 11 H 3.768585 2.792819 2.173014 3.495688 3.768667 12 H 2.583178 2.082008 1.085812 2.092085 2.410679 13 C 2.555142 1.474584 2.498080 3.475964 4.417369 14 C 3.752530 2.511110 3.111596 3.484160 4.408963 15 H 4.081445 2.691815 2.764024 2.782877 3.587216 16 H 4.650071 3.430128 3.966073 4.419408 5.248737 17 H 3.907160 2.932170 3.736514 3.854049 4.858528 18 C 2.914835 2.562535 3.880875 4.860578 5.855651 19 H 2.797423 2.877498 4.193695 5.368130 6.311565 20 H 3.069107 2.947146 4.356864 5.084124 6.148606 21 H 3.979492 3.452006 4.611002 5.571791 6.528809 22 H 3.200773 2.118046 2.690741 3.886531 4.653779 23 C 1.526394 2.539674 2.888326 3.752950 4.331022 24 H 2.129765 3.440977 3.962303 4.736935 5.319091 25 H 2.198222 2.898285 2.993650 4.117334 4.541920 26 H 2.205535 2.858623 2.784262 3.240693 3.665337 27 C 1.536939 2.476339 3.580031 3.978731 4.936429 28 H 2.189738 3.431565 4.447397 4.854283 5.723988 29 H 2.163481 2.661572 3.436286 3.400971 4.325724 30 H 2.199929 2.833414 4.139101 4.538188 5.579545 31 H 1.097289 2.126457 3.320309 4.457822 5.320962 6 7 8 9 10 6 H 0.000000 7 H 1.755081 0.000000 8 C 2.865474 3.492032 0.000000 9 H 2.820100 3.922342 1.091965 0.000000 10 H 3.113910 3.714107 1.093106 1.754806 0.000000 11 H 3.895115 4.316693 1.095678 1.773179 1.761324 12 H 3.029737 2.452746 2.075205 3.038456 2.376309 13 C 3.416299 3.878455 2.817960 2.675001 3.889346 14 C 2.946195 3.962604 3.291114 2.708472 4.209012 15 H 2.064248 3.421382 2.871548 2.228413 3.593763 16 H 3.813917 5.000437 3.780640 2.977323 4.676023 17 H 3.247685 4.068199 4.225007 3.732902 5.111201 18 C 4.798961 5.060178 4.259819 4.118805 5.347969 19 H 5.497847 5.520193 4.574761 4.633174 5.644325 20 H 4.954703 5.086440 4.992328 4.846860 6.050783 21 H 5.366006 5.896254 4.691895 4.336583 5.774717 22 H 3.877102 4.497938 2.411859 2.201992 3.489499 23 C 4.609929 3.457407 4.072702 4.903064 4.613981 24 H 5.569711 4.290999 5.147623 5.956884 5.696205 25 H 5.016125 4.069230 3.824458 4.756869 4.291040 26 H 4.202485 2.791921 4.103818 4.972661 4.444232 27 C 4.360640 3.415750 4.932490 5.328016 5.717947 28 H 5.340589 4.182441 5.816749 6.309726 6.552670 29 H 3.747421 2.642974 4.899685 5.273479 5.558557 30 H 4.688363 4.073443 5.345608 5.545904 6.235284 31 H 4.946224 4.358070 4.206883 4.694102 5.111186 11 12 13 14 15 11 H 0.000000 12 H 2.394074 0.000000 13 C 2.948232 3.314343 0.000000 14 C 3.782176 4.147840 1.539506 0.000000 15 H 3.630602 3.849418 2.205574 1.084696 0.000000 16 H 4.137034 4.992841 2.177963 1.094535 1.759603 17 H 4.754058 4.727791 2.179850 1.095258 1.752875 18 C 4.157123 4.525631 1.533478 2.482581 3.455032 19 H 4.241719 4.608257 2.217217 3.471968 4.361475 20 H 5.039421 5.010425 2.201729 2.750250 3.727020 21 H 4.540230 5.338206 2.130893 2.651192 3.693208 22 H 2.255866 3.421645 1.100370 2.109830 2.600998 23 C 4.019665 2.301542 3.842589 5.035852 5.151335 24 H 5.026700 3.380609 4.635627 5.861060 6.075738 25 H 3.529569 2.223755 4.052818 5.363279 5.459665 26 H 4.281892 2.083944 4.309726 5.268357 5.174966 27 C 5.154242 3.727884 3.345542 4.134439 4.500687 28 H 5.944711 4.383529 4.335637 5.214461 5.595143 29 H 5.335367 3.637883 3.670333 4.138872 4.274620 30 H 5.557867 4.496431 3.222276 3.845010 4.411355 31 H 3.970461 3.332358 2.683402 4.084504 4.622477 16 17 18 19 20 16 H 0.000000 17 H 1.768287 0.000000 18 C 2.784863 2.652458 0.000000 19 H 3.771328 3.704807 1.090575 0.000000 20 H 3.174398 2.462348 1.087870 1.771722 0.000000 21 H 2.499202 2.893335 1.091730 1.746357 1.745156 22 H 2.329861 3.019606 2.088155 2.498913 3.030860 23 C 5.945851 5.286338 4.351634 4.058399 4.581361 24 H 6.764652 5.987711 4.854779 4.415264 4.949015 25 H 6.161361 5.802723 4.619895 4.198690 5.070926 26 H 6.254461 5.486258 5.052650 4.934282 5.212972 27 C 5.102641 3.865958 3.401247 3.475427 3.025514 28 H 6.156396 4.922784 4.209993 4.066790 3.795957 29 H 5.193108 3.798040 4.047031 4.324397 3.645834 30 H 4.709203 3.380469 2.908130 3.122132 2.243376 31 H 4.806897 4.279308 2.548239 2.050082 2.828289 21 22 23 24 25 21 H 0.000000 22 H 2.319353 0.000000 23 C 5.380899 4.248684 0.000000 24 H 5.907593 5.098961 1.091366 0.000000 25 H 5.550572 4.173646 1.093958 1.744089 0.000000 26 H 6.077734 4.762459 1.091333 1.757453 1.775761 27 C 4.467965 4.269698 2.480584 2.616628 3.457944 28 H 5.275096 5.191826 2.618368 2.284830 3.621139 29 H 5.063884 4.633317 2.845245 3.133319 3.873636 30 H 3.887952 4.232884 3.439241 3.554573 4.315669 31 H 3.566656 3.160340 2.079683 2.372724 2.415777 26 27 28 29 30 26 H 0.000000 27 C 2.813476 0.000000 28 H 2.989049 1.097852 0.000000 29 H 2.754769 1.088816 1.777758 0.000000 30 H 3.864542 1.087840 1.748655 1.758033 0.000000 31 H 3.036004 2.140647 2.536207 3.044923 2.462694 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.532732 0.075933 -0.269579 2 7 0 -0.072926 -0.000154 -0.080054 3 6 0 0.619951 -1.300005 -0.149366 4 6 0 0.905213 -1.919193 1.233386 5 1 0 1.280395 -2.945153 1.153440 6 1 0 1.635627 -1.345244 1.802623 7 1 0 -0.012518 -1.948052 1.826072 8 6 0 1.854424 -1.305567 -1.054210 9 1 0 2.665847 -0.651114 -0.729134 10 1 0 2.259852 -2.320141 -1.088112 11 1 0 1.581584 -1.031976 -2.079498 12 1 0 -0.050194 -2.009283 -0.625620 13 6 0 0.767203 1.187980 -0.318631 14 6 0 1.806656 1.417470 0.793551 15 1 0 2.274779 0.501449 1.137544 16 1 0 2.599951 2.085058 0.442817 17 1 0 1.338477 1.885926 1.665875 18 6 0 0.036973 2.515004 -0.558058 19 1 0 -0.673355 2.493007 -1.385286 20 1 0 -0.468153 2.891615 0.328775 21 1 0 0.791675 3.258469 -0.821799 22 1 0 1.359945 1.048118 -1.235097 23 6 0 -2.205252 -1.209899 -0.743113 24 1 0 -3.279036 -1.022699 -0.798095 25 1 0 -1.900636 -1.505590 -1.751339 26 1 0 -2.058328 -2.056805 -0.070677 27 6 0 -2.224443 0.528779 1.026047 28 1 0 -3.316751 0.458552 0.941135 29 1 0 -1.896597 -0.094771 1.856241 30 1 0 -2.004502 1.563106 1.281368 31 1 0 -1.785539 0.803584 -1.051022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2879524 1.1937701 0.8167317 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8443220846 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.30D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.010320 0.005554 0.025463 Ang= -3.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999490 0.010638 -0.006065 -0.029483 Ang= 3.66 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.331965277 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0098 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 -0.002503402 -0.002768792 0.000148810 2 7 -0.002017658 0.005296122 0.003121150 3 6 0.000464939 -0.001604416 -0.002135360 4 6 -0.003451372 -0.001228020 0.000095577 5 1 0.002355731 0.001659656 0.000048946 6 1 -0.002383888 -0.000422680 0.003043868 7 1 -0.000433835 -0.001188859 -0.001425652 8 6 0.005625521 0.002393682 0.002450335 9 1 -0.000774578 -0.000747535 0.000562191 10 1 0.002177829 -0.000793433 0.000637202 11 1 -0.000602037 0.000684408 0.000763270 12 1 0.002090388 0.001194382 -0.005098908 13 6 0.000775624 0.005375799 0.002430486 14 6 -0.006584865 -0.003548186 -0.002619278 15 1 0.003760084 -0.000922176 0.001986797 16 1 -0.001023793 0.001806127 0.000491937 17 1 -0.000858965 -0.001926829 -0.000379946 18 6 0.000199199 0.001541058 0.000137587 19 1 0.001926729 0.000120772 -0.001813233 20 1 -0.002073446 -0.004614430 -0.002993241 21 1 -0.001249595 0.001821401 0.002243652 22 1 0.003506539 0.000706800 -0.002346216 23 6 0.005558238 0.002681281 -0.003499465 24 1 -0.000512765 -0.001035329 -0.002728967 25 1 0.001703758 0.000538985 0.003478196 26 1 0.000488328 -0.002742981 0.000500447 27 6 -0.002468905 -0.000838298 -0.005573455 28 1 0.000483582 -0.000464643 -0.000316026 29 1 0.000999218 -0.004421592 0.000868043 30 1 -0.003399192 0.001795657 0.004329484 31 1 -0.001777411 0.001652070 0.003591770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006584865 RMS 0.002498305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013826919 RMS 0.002515127 Search for a local minimum. Step number 11 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 ITU= 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00207 0.00229 0.00232 0.00235 Eigenvalues --- 0.00266 0.00635 0.00776 0.01151 0.01525 Eigenvalues --- 0.03597 0.03908 0.03930 0.04864 0.04945 Eigenvalues --- 0.05002 0.05097 0.05161 0.05207 0.05287 Eigenvalues --- 0.05375 0.05413 0.05487 0.05499 0.05544 Eigenvalues --- 0.05648 0.05697 0.05727 0.05850 0.06056 Eigenvalues --- 0.06310 0.14007 0.15425 0.15533 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16011 Eigenvalues --- 0.16022 0.16045 0.16080 0.16357 0.17348 Eigenvalues --- 0.18018 0.19223 0.19877 0.21467 0.22626 Eigenvalues --- 0.26600 0.27478 0.27567 0.27624 0.28018 Eigenvalues --- 0.28501 0.30994 0.31673 0.31875 0.31906 Eigenvalues --- 0.32031 0.32068 0.32074 0.32087 0.32123 Eigenvalues --- 0.32143 0.32165 0.32186 0.32209 0.32223 Eigenvalues --- 0.32245 0.32274 0.32326 0.32391 0.32526 Eigenvalues --- 0.32696 0.33110 0.33524 0.35320 0.41267 Eigenvalues --- 0.60237 0.87748 RFO step: Lambda=-4.52088959D-03 EMin= 9.34267528D-04 Quartic linear search produced a step of -0.01028. Iteration 1 RMS(Cart)= 0.05570497 RMS(Int)= 0.00215981 Iteration 2 RMS(Cart)= 0.00250990 RMS(Int)= 0.00009197 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00009184 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78550 -0.00035 0.00002 0.01570 0.01571 2.80121 R2 2.88447 0.00733 0.00006 0.02881 0.02887 2.91334 R3 2.90439 0.00586 0.00010 0.02077 0.02087 2.92526 R4 2.07358 0.00065 -0.00003 0.00177 0.00174 2.07532 R5 2.78662 0.00391 0.00002 -0.00043 -0.00041 2.78621 R6 2.78656 -0.00035 0.00001 0.00310 0.00311 2.78967 R7 2.91335 0.00179 0.00001 0.00994 0.00994 2.92329 R8 2.89239 0.00618 0.00000 0.01665 0.01665 2.90904 R9 2.05189 0.00505 -0.00001 0.01326 0.01325 2.06514 R10 2.06987 0.00167 0.00004 0.00608 0.00612 2.07600 R11 2.05881 0.00389 0.00005 0.01083 0.01088 2.06969 R12 2.06520 0.00189 0.00004 0.00548 0.00552 2.07073 R13 2.06352 0.00079 0.00004 0.00627 0.00631 2.06983 R14 2.06567 0.00239 0.00001 0.00666 0.00668 2.07235 R15 2.07053 0.00017 0.00004 0.00225 0.00229 2.07282 R16 2.90924 0.00332 0.00013 0.01373 0.01386 2.92310 R17 2.89785 0.00161 0.00003 0.00212 0.00214 2.89999 R18 2.07940 0.00163 -0.00002 0.00910 0.00909 2.08848 R19 2.04978 0.00398 0.00005 0.01189 0.01194 2.06172 R20 2.06837 0.00190 0.00005 0.00694 0.00698 2.07535 R21 2.06974 0.00189 0.00001 0.00643 0.00644 2.07618 R22 2.06089 0.00205 0.00004 0.00796 0.00800 2.06889 R23 2.05578 0.00527 0.00005 0.01325 0.01330 2.06907 R24 2.06307 0.00313 0.00003 0.01013 0.01016 2.07323 R25 2.06238 0.00283 0.00002 0.00945 0.00946 2.07185 R26 2.06728 0.00177 0.00002 0.00316 0.00318 2.07046 R27 2.06232 0.00270 0.00005 0.00597 0.00602 2.06834 R28 2.07464 0.00038 -0.00001 0.00297 0.00296 2.07760 R29 2.05756 0.00443 0.00004 0.01431 0.01435 2.07191 R30 2.05572 0.00475 0.00005 0.01081 0.01086 2.06658 A1 2.01834 -0.00185 -0.00006 0.01335 0.01313 2.03147 A2 1.93108 0.00082 -0.00022 0.03077 0.03053 1.96161 A3 1.93261 -0.00238 0.00007 -0.05532 -0.05509 1.87752 A4 1.88750 0.00212 0.00017 -0.01144 -0.01165 1.87585 A5 1.80923 0.00181 0.00007 0.01727 0.01740 1.82663 A6 1.87682 -0.00036 0.00000 0.00397 0.00426 1.88108 A7 2.09994 -0.00554 -0.00004 -0.00486 -0.00494 2.09500 A8 2.09653 -0.00804 0.00001 -0.00372 -0.00374 2.09279 A9 2.02077 0.01383 -0.00006 0.00309 0.00297 2.02374 A10 1.98102 -0.00377 -0.00025 -0.00945 -0.01004 1.97098 A11 1.99320 0.00789 -0.00010 -0.00713 -0.00760 1.98561 A12 1.88223 -0.00237 0.00009 -0.00221 -0.00205 1.88018 A13 1.96009 -0.00389 0.00010 -0.01658 -0.01671 1.94338 A14 1.81857 0.00319 0.00016 0.03299 0.03327 1.85183 A15 1.80916 -0.00119 0.00005 0.00950 0.00970 1.81885 A16 1.95424 -0.00353 0.00006 -0.02227 -0.02221 1.93203 A17 1.96177 0.00080 -0.00012 0.00564 0.00547 1.96724 A18 1.91946 0.00049 -0.00006 0.00953 0.00945 1.92891 A19 1.87753 0.00119 0.00005 0.00344 0.00348 1.88100 A20 1.87810 0.00127 0.00004 0.00143 0.00150 1.87960 A21 1.86873 -0.00004 0.00003 0.00300 0.00295 1.87168 A22 2.00552 -0.00151 -0.00006 -0.01974 -0.01981 1.98571 A23 1.89742 -0.00006 -0.00004 0.00708 0.00699 1.90441 A24 1.92991 0.00140 0.00003 0.00842 0.00838 1.93830 A25 1.86492 0.00044 0.00006 0.00369 0.00377 1.86869 A26 1.89016 -0.00012 0.00002 -0.00544 -0.00545 1.88471 A27 1.87035 -0.00011 0.00000 0.00764 0.00752 1.87788 A28 1.96916 0.00069 -0.00015 -0.00491 -0.00519 1.96397 A29 2.03893 -0.00407 -0.00007 -0.00913 -0.00933 2.02960 A30 1.91691 0.00035 -0.00002 -0.01485 -0.01482 1.90209 A31 1.88107 0.00079 0.00011 -0.00797 -0.00800 1.87307 A32 1.83064 0.00184 0.00004 0.03111 0.03117 1.86181 A33 1.80952 0.00104 0.00012 0.01171 0.01177 1.82129 A34 1.97644 -0.00143 -0.00010 -0.01605 -0.01620 1.96024 A35 1.92707 -0.00087 0.00004 -0.00598 -0.00603 1.92104 A36 1.92893 0.00084 0.00001 0.01450 0.01455 1.94348 A37 1.87959 0.00076 0.00008 -0.00205 -0.00214 1.87745 A38 1.86826 0.00050 -0.00002 0.00704 0.00709 1.87535 A39 1.87985 0.00032 -0.00001 0.00337 0.00336 1.88321 A40 1.99450 -0.00209 0.00001 -0.00845 -0.00855 1.98595 A41 1.97513 -0.00125 -0.00010 -0.01648 -0.01669 1.95845 A42 1.87323 0.00061 0.00005 0.00616 0.00626 1.87949 A43 1.89959 0.00080 -0.00001 0.00064 0.00042 1.90001 A44 1.85537 0.00109 0.00004 0.00984 0.00990 1.86528 A45 1.85685 0.00123 0.00002 0.01170 0.01177 1.86861 A46 1.88035 0.00122 -0.00001 0.00879 0.00870 1.88904 A47 1.97244 -0.00160 0.00006 0.00385 0.00382 1.97626 A48 1.98587 -0.00089 -0.00008 -0.01095 -0.01105 1.97482 A49 1.84824 0.00154 -0.00001 0.01938 0.01921 1.86745 A50 1.87194 -0.00042 0.00006 -0.01239 -0.01233 1.85961 A51 1.89719 0.00039 -0.00001 -0.00703 -0.00707 1.89012 A52 1.94307 0.00047 0.00005 -0.00129 -0.00124 1.94184 A53 1.91613 0.00111 -0.00013 0.00314 0.00302 1.91914 A54 1.96818 -0.00291 -0.00003 -0.00843 -0.00845 1.95973 A55 1.89856 -0.00089 0.00006 -0.00831 -0.00825 1.89030 A56 1.85473 0.00198 0.00004 0.01170 0.01175 1.86648 A57 1.88040 0.00027 0.00001 0.00332 0.00334 1.88374 D1 -0.15766 -0.00293 0.00053 -0.01086 -0.01053 -0.16819 D2 2.58583 0.00086 0.00025 -0.02603 -0.02594 2.55989 D3 1.99549 -0.00082 0.00053 0.00928 0.01011 2.00560 D4 -1.54421 0.00297 0.00025 -0.00589 -0.00530 -1.54950 D5 -2.20848 -0.00228 0.00044 -0.00150 -0.00122 -2.20969 D6 0.53501 0.00152 0.00015 -0.01666 -0.01662 0.51839 D7 3.09946 0.00141 -0.00053 0.06223 0.06163 -3.12210 D8 -1.14810 0.00316 -0.00052 0.09380 0.09329 -1.05481 D9 1.02658 0.00164 -0.00055 0.07840 0.07783 1.10441 D10 0.92358 -0.00004 -0.00033 0.02088 0.02055 0.94413 D11 2.95920 0.00170 -0.00031 0.05244 0.05221 3.01142 D12 -1.14930 0.00019 -0.00035 0.03705 0.03676 -1.11255 D13 -1.06521 -0.00135 -0.00044 0.01304 0.01254 -1.05267 D14 0.97042 0.00039 -0.00042 0.04460 0.04420 1.01462 D15 -3.13809 -0.00112 -0.00045 0.02921 0.02874 -3.10935 D16 -3.00659 -0.00114 0.00010 -0.09852 -0.09839 -3.10498 D17 -0.90322 -0.00120 0.00012 -0.10768 -0.10753 -1.01075 D18 1.19366 -0.00201 0.00003 -0.10685 -0.10679 1.08687 D19 -0.77960 -0.00139 -0.00001 -0.06811 -0.06811 -0.84772 D20 1.32377 -0.00145 0.00001 -0.07727 -0.07726 1.24651 D21 -2.86254 -0.00226 -0.00008 -0.07644 -0.07652 -2.93905 D22 1.16396 0.00152 0.00015 -0.05168 -0.05156 1.11241 D23 -3.01585 0.00145 0.00017 -0.06084 -0.06070 -3.07655 D24 -0.91897 0.00064 0.00008 -0.06001 -0.05996 -0.97893 D25 -1.72039 -0.00145 -0.00075 -0.02286 -0.02359 -1.74399 D26 2.28542 0.00029 -0.00057 0.01716 0.01658 2.30201 D27 0.28489 -0.00114 -0.00064 0.01088 0.01022 0.29511 D28 1.80278 -0.00052 -0.00049 -0.00692 -0.00739 1.79539 D29 -0.47459 0.00123 -0.00032 0.03310 0.03279 -0.44180 D30 -2.47512 -0.00021 -0.00038 0.02682 0.02642 -2.44870 D31 2.34819 -0.00245 -0.00008 -0.05542 -0.05546 2.29273 D32 0.15377 -0.00062 -0.00004 -0.03145 -0.03146 0.12231 D33 -1.89955 0.00050 -0.00014 -0.02932 -0.02950 -1.92905 D34 -1.17418 -0.00281 -0.00035 -0.07160 -0.07192 -1.24611 D35 2.91458 -0.00098 -0.00031 -0.04762 -0.04792 2.86666 D36 0.86126 0.00014 -0.00040 -0.04550 -0.04596 0.81529 D37 2.99112 -0.00220 0.00019 0.03679 0.03690 3.02802 D38 -1.17623 -0.00265 0.00021 0.02914 0.02927 -1.14696 D39 0.90399 -0.00185 0.00014 0.04300 0.04311 0.94710 D40 -0.99830 0.00193 -0.00008 0.00214 0.00214 -0.99616 D41 1.11753 0.00149 -0.00006 -0.00550 -0.00549 1.11204 D42 -3.08544 0.00228 -0.00013 0.00836 0.00835 -3.07708 D43 0.94830 0.00059 0.00011 0.02386 0.02393 0.97223 D44 3.06413 0.00014 0.00014 0.01621 0.01630 3.08043 D45 -1.13884 0.00094 0.00006 0.03008 0.03014 -1.10870 D46 1.11277 -0.00028 -0.00037 -0.01383 -0.01413 1.09864 D47 -3.08204 -0.00075 -0.00036 -0.01686 -0.01721 -3.09925 D48 -1.03329 -0.00011 -0.00037 0.00149 0.00120 -1.03209 D49 -1.17485 0.00148 -0.00002 0.02229 0.02223 -1.15262 D50 0.91352 0.00101 -0.00001 0.01925 0.01915 0.93267 D51 2.96228 0.00165 -0.00002 0.03760 0.03755 2.99983 D52 -3.12731 0.00007 -0.00028 -0.01410 -0.01437 3.14150 D53 -1.03894 -0.00040 -0.00027 -0.01714 -0.01745 -1.05639 D54 1.00982 0.00025 -0.00028 0.00121 0.00095 1.01077 D55 0.71598 0.00303 -0.00037 0.13516 0.13472 0.85070 D56 2.82515 0.00239 -0.00031 0.11713 0.11685 2.94201 D57 -1.37995 0.00277 -0.00029 0.12671 0.12643 -1.25352 D58 2.99310 -0.00122 -0.00049 0.11253 0.11197 3.10507 D59 -1.18092 -0.00186 -0.00043 0.09449 0.09411 -1.08681 D60 0.89717 -0.00149 -0.00041 0.10408 0.10368 1.00085 D61 -1.37005 0.00107 -0.00029 0.13612 0.13577 -1.23427 D62 0.73912 0.00043 -0.00023 0.11809 0.11791 0.85703 D63 2.81721 0.00080 -0.00021 0.12767 0.12748 2.94469 D64 -0.98444 0.00022 0.00007 0.00033 0.00039 -0.98406 D65 1.20298 -0.00150 -0.00002 -0.02002 -0.01993 1.18305 D66 -3.03701 -0.00031 -0.00002 -0.01109 -0.01108 -3.04809 D67 3.06101 0.00185 0.00024 0.02162 0.02177 3.08278 D68 -1.03475 0.00013 0.00014 0.00126 0.00145 -1.03329 D69 1.00844 0.00131 0.00014 0.01019 0.01031 1.01875 D70 1.12653 -0.00096 0.00009 -0.01521 -0.01520 1.11133 D71 -2.96922 -0.00268 0.00000 -0.03556 -0.03552 -3.00474 D72 -0.92604 -0.00150 -0.00001 -0.02663 -0.02667 -0.95270 Item Value Threshold Converged? Maximum Force 0.013827 0.000450 NO RMS Force 0.002515 0.000300 NO Maximum Displacement 0.253577 0.001800 NO RMS Displacement 0.055877 0.001200 NO Predicted change in Energy=-2.847727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094573 0.058298 -0.061052 2 7 0 0.072413 0.150121 1.408985 3 6 0 1.355255 -0.225904 2.030902 4 6 0 1.335706 -1.647566 2.640425 5 1 0 2.337175 -1.934220 2.989344 6 1 0 0.648490 -1.734575 3.488773 7 1 0 1.021142 -2.382486 1.890972 8 6 0 1.882239 0.809575 3.040760 9 1 0 1.228749 0.952745 3.908025 10 1 0 2.854939 0.476423 3.422184 11 1 0 2.030087 1.785929 2.563229 12 1 0 2.113753 -0.243744 1.244376 13 6 0 -0.780292 1.067146 2.190786 14 6 0 -1.407707 0.382913 3.428076 15 1 0 -0.670897 -0.166985 4.015472 16 1 0 -1.860836 1.136423 4.086108 17 1 0 -2.193560 -0.327495 3.136837 18 6 0 -1.917028 1.757226 1.424854 19 1 0 -1.579638 2.327974 0.553636 20 1 0 -2.690692 1.050595 1.107144 21 1 0 -2.393938 2.471064 2.107963 22 1 0 -0.160028 1.899837 2.569361 23 6 0 1.182383 -0.216272 -0.880041 24 1 0 0.910885 -0.237372 -1.942058 25 1 0 1.947517 0.558766 -0.760402 26 1 0 1.637494 -1.185980 -0.655297 27 6 0 -1.146074 -1.001577 -0.470025 28 1 0 -1.228172 -1.080392 -1.563538 29 1 0 -0.861063 -1.983600 -0.074407 30 1 0 -2.144094 -0.763012 -0.091905 31 1 0 -0.447816 1.035572 -0.416329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.482338 0.000000 3 C 2.561063 1.474401 0.000000 4 C 3.500521 2.518736 1.546940 0.000000 5 H 4.380462 3.459936 2.191146 1.098570 0.000000 6 H 4.045713 2.865216 2.213819 1.095231 1.772271 7 H 3.318530 2.747088 2.186792 1.095782 1.771809 8 C 3.754123 2.524488 1.539396 2.548824 2.781730 9 H 4.278409 2.868191 2.220092 2.894800 3.226012 10 H 4.583381 3.449912 2.162864 2.725903 2.503324 11 H 3.792853 2.800113 2.187748 3.503857 3.757045 12 H 2.583036 2.085497 1.092823 2.127211 2.439783 13 C 2.561007 1.476230 2.501620 3.471208 4.400511 14 C 3.742153 2.514294 3.155426 3.502792 4.425577 15 H 4.123220 2.728889 2.836773 2.847688 3.636558 16 H 4.634757 3.446335 4.052535 4.478668 5.315546 17 H 3.844616 2.889328 3.718534 3.800622 4.809457 18 C 2.900967 2.557521 3.874008 4.863178 5.845738 19 H 2.781130 2.864252 4.161514 5.353394 6.280159 20 H 3.014824 2.921764 4.341942 5.083591 6.142576 21 H 3.976574 3.458068 4.619093 5.581834 6.524323 22 H 3.211638 2.112346 2.665482 3.850498 4.594824 23 C 1.541671 2.570198 2.916088 3.803392 4.388284 24 H 2.153265 3.476014 3.997750 4.813343 5.406692 25 H 2.215782 2.896420 2.959369 4.099736 4.519669 26 H 2.213913 2.914773 2.866544 3.341545 3.785872 27 C 1.547982 2.518293 3.621181 4.031307 4.997007 28 H 2.199802 3.470098 4.508242 4.956659 5.845465 29 H 2.181062 2.761267 3.526172 3.508422 4.429191 30 H 2.208175 2.828319 4.127983 4.511881 5.563057 31 H 1.098211 2.094382 3.291098 4.441163 5.307961 6 7 8 9 10 6 H 0.000000 7 H 1.763980 0.000000 8 C 2.862787 3.500393 0.000000 9 H 2.781037 3.903251 1.095306 0.000000 10 H 3.124318 3.725692 1.096640 1.762787 0.000000 11 H 3.893507 4.341150 1.096888 1.773362 1.770026 12 H 3.067066 2.487188 2.095251 3.051204 2.410570 13 C 3.402328 3.903205 2.806755 2.645419 3.883323 14 C 2.952184 3.988662 3.340030 2.739701 4.263676 15 H 2.115546 3.504987 2.902109 2.207713 3.632835 16 H 3.859554 5.050458 3.900025 3.100159 4.807798 17 H 3.190765 4.013660 4.232528 3.734427 5.120063 18 C 4.799409 5.097776 4.235992 4.087694 5.329302 19 H 5.484879 5.544452 4.525032 4.585871 5.596631 20 H 4.957768 5.116457 4.970781 4.818353 6.036812 21 H 5.371258 5.938586 4.681490 4.320807 5.766843 22 H 3.835098 4.493736 2.362572 2.148885 3.441430 23 C 4.655838 3.520937 4.112766 4.928927 4.667592 24 H 5.639539 4.393835 5.183445 5.978368 5.750125 25 H 5.000238 4.066807 3.809987 4.739837 4.280680 26 H 4.295626 2.880105 4.207490 5.056197 4.568546 27 C 4.407929 3.489705 4.977606 5.350372 5.774243 28 H 5.429150 4.323021 5.869088 6.333096 6.629698 29 H 3.877759 2.750367 5.003178 5.371145 5.664498 30 H 4.643675 4.071021 5.338350 5.506299 6.235010 31 H 4.911764 4.377739 4.175128 4.638725 5.094607 11 12 13 14 15 11 H 0.000000 12 H 2.421971 0.000000 13 C 2.924652 3.315060 0.000000 14 C 3.812459 4.190696 1.546839 0.000000 15 H 3.635684 3.929268 2.205567 1.091014 0.000000 16 H 4.228510 5.077170 2.182800 1.098230 1.766300 17 H 4.757602 4.705462 2.199400 1.098665 1.765294 18 C 4.108094 4.503737 1.534611 2.482145 3.459297 19 H 4.166820 4.553240 2.215604 3.474943 4.362905 20 H 4.994662 4.977634 2.196402 2.734698 3.744388 21 H 4.499852 5.332471 2.140490 2.660024 3.683309 22 H 2.193084 3.394202 1.105179 2.143631 2.573709 23 C 4.072286 2.319774 3.863837 5.062358 5.234799 24 H 5.063987 3.405920 4.652123 5.882088 6.164345 25 H 3.543906 2.165823 4.050791 5.369525 5.494704 26 H 4.398327 2.173336 4.361474 5.329973 5.308776 27 C 5.201809 3.760313 3.390182 4.144932 4.587158 28 H 5.988510 4.444415 4.348272 5.204777 5.680688 29 H 5.433711 3.689962 3.800615 4.262228 4.479214 30 H 5.565125 4.492722 3.228020 3.774344 4.404100 31 H 3.947252 3.310019 2.628419 4.015819 4.597474 16 17 18 19 20 16 H 0.000000 17 H 1.776197 0.000000 18 C 2.733282 2.711718 0.000000 19 H 3.738613 3.755175 1.094809 0.000000 20 H 3.093583 2.503183 1.094907 1.781154 0.000000 21 H 2.445102 2.988422 1.097108 1.760537 1.762792 22 H 2.403345 3.068923 2.101733 2.502346 3.043608 23 C 5.979431 5.248301 4.337463 4.019624 4.533714 24 H 6.775583 5.953223 4.828209 4.360297 4.891609 25 H 6.190791 5.755210 4.598516 4.159040 5.024201 26 H 6.333465 5.458410 5.062026 4.915213 5.180893 27 C 5.083333 3.815897 3.434520 3.510238 3.014086 28 H 6.101887 4.857196 4.178167 4.027767 3.716532 29 H 5.295655 3.851015 4.166128 4.415932 3.734962 30 H 4.598247 3.258358 2.950206 3.207729 2.241797 31 H 4.720035 4.186951 2.463599 1.972855 2.711400 21 22 23 24 25 21 H 0.000000 22 H 2.351497 0.000000 23 C 5.379592 4.263609 0.000000 24 H 5.887287 5.105626 1.096374 0.000000 25 H 5.543702 4.162636 1.095640 1.762030 0.000000 26 H 6.104262 4.811628 1.094518 1.756010 1.775190 27 C 4.501381 4.316058 2.491290 2.642341 3.476966 28 H 5.239443 5.206107 2.650406 2.330134 3.662904 29 H 5.191962 4.749951 2.819250 3.110825 3.849978 30 H 3.919322 4.255539 3.462013 3.610022 4.351467 31 H 3.495723 3.121557 2.107057 2.407136 2.466444 26 27 28 29 30 26 H 0.000000 27 C 2.795814 0.000000 28 H 3.008005 1.099419 0.000000 29 H 2.686339 1.096410 1.779907 0.000000 30 H 3.846650 1.093587 1.762199 1.770963 0.000000 31 H 3.056291 2.154165 2.530286 3.066445 2.493495 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.528585 0.038244 -0.251735 2 7 0 -0.058323 -0.009368 -0.069016 3 6 0 0.654672 -1.297057 -0.154769 4 6 0 0.981210 -1.898688 1.232471 5 1 0 1.406220 -2.906352 1.128378 6 1 0 1.695159 -1.291628 1.799291 7 1 0 0.072214 -1.981639 1.838757 8 6 0 1.902180 -1.256665 -1.055787 9 1 0 2.681902 -0.574651 -0.699999 10 1 0 2.346202 -2.258442 -1.099464 11 1 0 1.639218 -0.965598 -2.080138 12 1 0 -0.008709 -2.012580 -0.646922 13 6 0 0.754207 1.197027 -0.321331 14 6 0 1.744031 1.496153 0.829096 15 1 0 2.315541 0.614680 1.123533 16 1 0 2.461181 2.267594 0.518158 17 1 0 1.220052 1.862633 1.722517 18 6 0 -0.020393 2.490952 -0.605557 19 1 0 -0.715323 2.413590 -1.447989 20 1 0 -0.567733 2.847214 0.273259 21 1 0 0.710499 3.266628 -0.865884 22 1 0 1.362890 1.036942 -1.229790 23 6 0 -2.199342 -1.256627 -0.751878 24 1 0 -3.274030 -1.067377 -0.858012 25 1 0 -1.833182 -1.582339 -1.731809 26 1 0 -2.097531 -2.091973 -0.052020 27 6 0 -2.268729 0.478326 1.034641 28 1 0 -3.358524 0.471471 0.889653 29 1 0 -2.026536 -0.204168 1.857842 30 1 0 -1.994897 1.490592 1.344911 31 1 0 -1.741866 0.780996 -1.032055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2825695 1.1758632 0.8117406 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.4838251216 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.32D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.001062 0.002128 -0.013774 Ang= 1.60 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.334192136 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.000964913 0.000852360 -0.001758806 2 7 -0.000863352 0.000777711 -0.002896865 3 6 -0.000660726 -0.000816057 0.001042798 4 6 0.000739320 -0.000441744 -0.000776015 5 1 -0.000040397 0.000322852 -0.000007213 6 1 -0.000016759 0.001056621 -0.000311016 7 1 -0.000144135 0.000481684 -0.000347818 8 6 0.004222838 0.000108268 0.002205700 9 1 0.001627234 -0.001032342 -0.000515864 10 1 -0.000041628 -0.000072583 -0.000682654 11 1 0.000093214 -0.000605367 0.000532085 12 1 -0.000312815 -0.001415655 -0.000708612 13 6 -0.001566317 0.003546591 0.001610644 14 6 -0.000702174 -0.000769843 -0.000918656 15 1 0.000343776 0.000136666 0.000627882 16 1 -0.000124573 -0.000105334 -0.000484620 17 1 0.001571462 0.000420847 -0.001165518 18 6 -0.001504078 0.001114012 -0.001218748 19 1 -0.000298875 -0.000240862 0.001073001 20 1 0.000221815 -0.000093463 -0.001678039 21 1 0.000149725 -0.000750053 -0.000527428 22 1 -0.001870049 -0.002406926 -0.000753204 23 6 0.001358806 0.001648247 0.000946357 24 1 -0.000426348 0.000822800 0.000869527 25 1 -0.000250737 0.000214937 0.001457995 26 1 -0.000041349 -0.001101315 0.001264318 27 6 -0.000449163 0.000173420 0.001425276 28 1 0.000717852 0.000513069 0.001077297 29 1 -0.000323626 -0.000089273 -0.000263101 30 1 0.000174733 -0.000012379 0.002379735 31 1 -0.000618763 -0.002236889 -0.001498440 ------------------------------------------------------------------- Cartesian Forces: Max 0.004222838 RMS 0.001155681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014979990 RMS 0.002311486 Search for a local minimum. Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -2.23D-03 DEPred=-2.85D-03 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 1.6971D+00 1.5284D+00 Trust test= 7.82D-01 RLast= 5.09D-01 DXMaxT set to 1.53D+00 ITU= 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.00207 0.00230 0.00231 0.00239 Eigenvalues --- 0.00264 0.00697 0.00758 0.01213 0.01634 Eigenvalues --- 0.03486 0.03895 0.04095 0.04908 0.04997 Eigenvalues --- 0.05063 0.05122 0.05217 0.05235 0.05298 Eigenvalues --- 0.05339 0.05389 0.05471 0.05483 0.05563 Eigenvalues --- 0.05595 0.05654 0.05752 0.05854 0.06018 Eigenvalues --- 0.06227 0.13555 0.15035 0.15430 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16018 Eigenvalues --- 0.16028 0.16036 0.16184 0.16565 0.17394 Eigenvalues --- 0.18121 0.18907 0.19599 0.20235 0.22354 Eigenvalues --- 0.27227 0.27263 0.27547 0.27627 0.28029 Eigenvalues --- 0.28523 0.31220 0.31730 0.31835 0.31880 Eigenvalues --- 0.32032 0.32041 0.32072 0.32118 0.32130 Eigenvalues --- 0.32146 0.32153 0.32189 0.32200 0.32233 Eigenvalues --- 0.32246 0.32318 0.32329 0.32386 0.32524 Eigenvalues --- 0.32690 0.33023 0.33473 0.34334 0.40511 Eigenvalues --- 0.59462 0.82333 RFO step: Lambda=-3.31714091D-03 EMin= 1.15630495D-03 Quartic linear search produced a step of -0.00150. Iteration 1 RMS(Cart)= 0.07785635 RMS(Int)= 0.00240684 Iteration 2 RMS(Cart)= 0.00349484 RMS(Int)= 0.00043813 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00043811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80121 -0.00581 -0.00002 -0.00867 -0.00869 2.79252 R2 2.91334 -0.00215 -0.00004 0.00307 0.00303 2.91637 R3 2.92526 -0.00171 -0.00003 -0.00036 -0.00039 2.92487 R4 2.07532 -0.00131 0.00000 -0.00687 -0.00687 2.06844 R5 2.78621 0.00555 0.00000 -0.00644 -0.00644 2.77978 R6 2.78967 0.00088 0.00000 -0.00435 -0.00435 2.78532 R7 2.92329 -0.00188 -0.00001 -0.00199 -0.00200 2.92129 R8 2.90904 0.00197 -0.00002 0.00329 0.00327 2.91230 R9 2.06514 0.00031 -0.00002 0.00156 0.00154 2.06668 R10 2.07600 -0.00012 -0.00001 0.00181 0.00180 2.07779 R11 2.06969 -0.00031 -0.00002 0.00293 0.00291 2.07260 R12 2.07073 -0.00005 -0.00001 0.00200 0.00199 2.07272 R13 2.06983 -0.00151 -0.00001 0.00070 0.00069 2.07052 R14 2.07235 -0.00026 -0.00001 -0.00112 -0.00113 2.07122 R15 2.07282 -0.00076 0.00000 0.00049 0.00049 2.07331 R16 2.92310 -0.00186 -0.00002 0.00020 0.00017 2.92328 R17 2.89999 0.00226 0.00000 0.00591 0.00591 2.90590 R18 2.08848 -0.00312 -0.00001 -0.00220 -0.00222 2.08627 R19 2.06172 0.00050 -0.00002 0.00586 0.00584 2.06756 R20 2.07535 -0.00031 -0.00001 0.00175 0.00174 2.07709 R21 2.07618 -0.00108 -0.00001 -0.00158 -0.00159 2.07459 R22 2.06889 -0.00107 -0.00001 0.00065 0.00063 2.06952 R23 2.06907 0.00040 -0.00002 0.00323 0.00321 2.07229 R24 2.07323 -0.00089 -0.00002 -0.00045 -0.00047 2.07277 R25 2.07185 -0.00076 -0.00001 -0.00066 -0.00067 2.07118 R26 2.07046 0.00014 0.00000 0.00004 0.00004 2.07050 R27 2.06834 0.00122 -0.00001 0.00332 0.00331 2.07165 R28 2.07760 -0.00116 0.00000 -0.00225 -0.00226 2.07534 R29 2.07191 -0.00010 -0.00002 0.00342 0.00340 2.07531 R30 2.06658 0.00065 -0.00002 0.00398 0.00396 2.07054 A1 2.03147 -0.00395 -0.00002 -0.01331 -0.01328 2.01819 A2 1.96161 -0.00396 -0.00005 -0.01096 -0.01098 1.95063 A3 1.87752 0.00308 0.00008 0.00470 0.00481 1.88233 A4 1.87585 0.00687 0.00002 0.01414 0.01406 1.88991 A5 1.82663 -0.00071 -0.00003 0.00985 0.00982 1.83645 A6 1.88108 -0.00110 -0.00001 -0.00267 -0.00278 1.87830 A7 2.09500 -0.00876 0.00001 0.00193 -0.00133 2.09367 A8 2.09279 -0.00560 0.00001 0.02063 0.01773 2.11052 A9 2.02374 0.01498 0.00000 0.02748 0.02465 2.04839 A10 1.97098 -0.00356 0.00002 -0.00866 -0.00864 1.96234 A11 1.98561 0.00896 0.00001 -0.00003 -0.00003 1.98558 A12 1.88018 -0.00214 0.00000 -0.00009 -0.00006 1.88012 A13 1.94338 -0.00368 0.00003 0.00100 0.00100 1.94438 A14 1.85183 0.00148 -0.00005 0.00770 0.00765 1.85948 A15 1.81885 -0.00134 -0.00001 0.00160 0.00158 1.82043 A16 1.93203 0.00003 0.00003 -0.00168 -0.00165 1.93037 A17 1.96724 -0.00138 -0.00001 -0.01081 -0.01083 1.95641 A18 1.92891 -0.00052 -0.00001 0.00071 0.00069 1.92960 A19 1.88100 0.00064 -0.00001 0.00560 0.00558 1.88658 A20 1.87960 0.00048 0.00000 0.00273 0.00272 1.88233 A21 1.87168 0.00087 0.00000 0.00428 0.00427 1.87595 A22 1.98571 0.00034 0.00003 -0.00657 -0.00655 1.97916 A23 1.90441 -0.00097 -0.00001 -0.00343 -0.00345 1.90097 A24 1.93830 0.00058 -0.00001 0.00285 0.00284 1.94113 A25 1.86869 -0.00003 -0.00001 0.00337 0.00335 1.87204 A26 1.88471 0.00009 0.00001 0.00089 0.00090 1.88561 A27 1.87788 -0.00005 -0.00001 0.00347 0.00347 1.88134 A28 1.96397 -0.00145 0.00001 -0.02135 -0.02136 1.94261 A29 2.02960 -0.00203 0.00001 -0.00620 -0.00622 2.02338 A30 1.90209 0.00181 0.00002 0.00518 0.00522 1.90731 A31 1.87307 0.00202 0.00001 0.00822 0.00807 1.88113 A32 1.86181 0.00007 -0.00005 0.00287 0.00273 1.86454 A33 1.82129 -0.00019 -0.00002 0.01462 0.01456 1.83585 A34 1.96024 0.00058 0.00002 -0.00555 -0.00553 1.95471 A35 1.92104 0.00009 0.00001 -0.00048 -0.00048 1.92056 A36 1.94348 -0.00217 -0.00002 -0.00510 -0.00513 1.93834 A37 1.87745 -0.00005 0.00000 0.00125 0.00125 1.87870 A38 1.87535 0.00065 -0.00001 0.00472 0.00469 1.88005 A39 1.88321 0.00100 -0.00001 0.00591 0.00591 1.88912 A40 1.98595 -0.00035 0.00001 0.00167 0.00168 1.98762 A41 1.95845 0.00075 0.00003 -0.00638 -0.00636 1.95209 A42 1.87949 0.00019 -0.00001 0.00190 0.00190 1.88138 A43 1.90001 -0.00059 0.00000 -0.00320 -0.00321 1.89680 A44 1.86528 -0.00006 -0.00001 0.00113 0.00111 1.86639 A45 1.86861 0.00006 -0.00002 0.00568 0.00567 1.87428 A46 1.88904 -0.00040 -0.00001 -0.00177 -0.00180 1.88725 A47 1.97626 -0.00138 -0.00001 0.00163 0.00161 1.97786 A48 1.97482 -0.00109 0.00002 -0.00888 -0.00888 1.96594 A49 1.86745 0.00101 -0.00003 0.00865 0.00862 1.87607 A50 1.85961 0.00120 0.00002 0.00291 0.00292 1.86253 A51 1.89012 0.00093 0.00001 -0.00141 -0.00141 1.88870 A52 1.94184 -0.00067 0.00000 -0.00616 -0.00616 1.93568 A53 1.91914 0.00077 0.00000 0.00210 0.00210 1.92124 A54 1.95973 -0.00147 0.00001 -0.00665 -0.00664 1.95308 A55 1.89030 0.00008 0.00001 0.00020 0.00021 1.89051 A56 1.86648 0.00157 -0.00002 0.01151 0.01148 1.87796 A57 1.88374 -0.00021 -0.00001 -0.00048 -0.00049 1.88325 D1 -0.16819 -0.00444 0.00002 -0.11801 -0.11773 -0.28593 D2 2.55989 0.00074 0.00004 0.02593 0.02560 2.58549 D3 2.00560 -0.00167 -0.00002 -0.11916 -0.11879 1.88681 D4 -1.54950 0.00352 0.00001 0.02479 0.02455 -1.52496 D5 -2.20969 -0.00335 0.00000 -0.12583 -0.12552 -2.33522 D6 0.51839 0.00183 0.00002 0.01812 0.01781 0.53620 D7 -3.12210 -0.00081 -0.00009 0.05451 0.05441 -3.06768 D8 -1.05481 -0.00066 -0.00014 0.06509 0.06494 -0.98986 D9 1.10441 -0.00138 -0.00012 0.05737 0.05725 1.16166 D10 0.94413 0.00169 -0.00003 0.06744 0.06747 1.01160 D11 3.01142 0.00184 -0.00008 0.07803 0.07800 3.08942 D12 -1.11255 0.00112 -0.00006 0.07031 0.07031 -1.04224 D13 -1.05267 0.00031 -0.00002 0.05981 0.05974 -0.99293 D14 1.01462 0.00046 -0.00007 0.07039 0.07027 1.08489 D15 -3.10935 -0.00026 -0.00004 0.06267 0.06258 -3.04677 D16 -3.10498 0.00087 0.00015 -0.02977 -0.02959 -3.13457 D17 -1.01075 0.00103 0.00016 -0.03211 -0.03191 -1.04267 D18 1.08687 0.00033 0.00016 -0.03565 -0.03546 1.05140 D19 -0.84772 -0.00183 0.00010 -0.04423 -0.04414 -0.89186 D20 1.24651 -0.00167 0.00012 -0.04656 -0.04646 1.20005 D21 -2.93905 -0.00237 0.00011 -0.05011 -0.05001 -2.98906 D22 1.11241 0.00010 0.00008 -0.02742 -0.02736 1.08505 D23 -3.07655 0.00027 0.00009 -0.02975 -0.02968 -3.10623 D24 -0.97893 -0.00044 0.00009 -0.03330 -0.03323 -1.01216 D25 -1.74399 0.00017 0.00004 0.03339 0.03333 -1.71065 D26 2.30201 0.00059 -0.00002 0.03974 0.03961 2.34161 D27 0.29511 -0.00140 -0.00002 0.03784 0.03773 0.33284 D28 1.79539 -0.00038 0.00001 -0.10381 -0.10370 1.69169 D29 -0.44180 0.00004 -0.00005 -0.09747 -0.09742 -0.53923 D30 -2.44870 -0.00195 -0.00004 -0.09937 -0.09930 -2.54800 D31 2.29273 -0.00090 0.00008 -0.08734 -0.08783 2.20490 D32 0.12231 -0.00073 0.00005 -0.07478 -0.07547 0.04684 D33 -1.92905 -0.00051 0.00004 -0.09343 -0.09406 -2.02312 D34 -1.24611 -0.00112 0.00011 0.04515 0.04600 -1.20010 D35 2.86666 -0.00096 0.00007 0.05770 0.05837 2.92503 D36 0.81529 -0.00074 0.00007 0.03905 0.03977 0.85507 D37 3.02802 -0.00313 -0.00006 0.00283 0.00276 3.03079 D38 -1.14696 -0.00324 -0.00004 0.00138 0.00133 -1.14563 D39 0.94710 -0.00342 -0.00006 0.00006 -0.00002 0.94708 D40 -0.99616 0.00301 0.00000 -0.00373 -0.00373 -0.99989 D41 1.11204 0.00291 0.00001 -0.00517 -0.00516 1.10688 D42 -3.07708 0.00272 -0.00001 -0.00650 -0.00651 -3.08360 D43 0.97223 0.00049 -0.00004 0.00284 0.00281 0.97504 D44 3.08043 0.00038 -0.00002 0.00139 0.00138 3.08180 D45 -1.10870 0.00020 -0.00005 0.00006 0.00003 -1.10867 D46 1.09864 0.00023 0.00002 0.03092 0.03093 1.12958 D47 -3.09925 -0.00026 0.00003 0.02854 0.02857 -3.07068 D48 -1.03209 -0.00058 0.00000 0.03239 0.03238 -0.99971 D49 -1.15262 0.00073 -0.00003 0.04210 0.04206 -1.11056 D50 0.93267 0.00023 -0.00003 0.03972 0.03970 0.97237 D51 2.99983 -0.00009 -0.00006 0.04356 0.04351 3.04334 D52 3.14150 0.00138 0.00002 0.03181 0.03183 -3.10986 D53 -1.05639 0.00089 0.00003 0.02943 0.02946 -1.02693 D54 1.01077 0.00057 0.00000 0.03327 0.03327 1.04404 D55 0.85070 0.00134 -0.00020 0.06884 0.06865 0.91935 D56 2.94201 0.00171 -0.00018 0.06645 0.06629 3.00829 D57 -1.25352 0.00163 -0.00019 0.07025 0.07006 -1.18346 D58 3.10507 -0.00081 -0.00017 0.05140 0.05123 -3.12688 D59 -1.08681 -0.00044 -0.00014 0.04901 0.04886 -1.03794 D60 1.00085 -0.00051 -0.00016 0.05281 0.05264 1.05349 D61 -1.23427 -0.00010 -0.00020 0.07297 0.07277 -1.16151 D62 0.85703 0.00028 -0.00018 0.07058 0.07040 0.92743 D63 2.94469 0.00020 -0.00019 0.07438 0.07418 3.01887 D64 -0.98406 -0.00129 0.00000 -0.06704 -0.06706 -1.05111 D65 1.18305 -0.00175 0.00003 -0.07520 -0.07518 1.10787 D66 -3.04809 -0.00113 0.00002 -0.07072 -0.07073 -3.11882 D67 3.08278 0.00050 -0.00003 -0.04048 -0.04046 3.04232 D68 -1.03329 0.00003 0.00000 -0.04865 -0.04859 -1.08188 D69 1.01875 0.00065 -0.00002 -0.04417 -0.04413 0.97462 D70 1.11133 -0.00033 0.00002 -0.05362 -0.05363 1.05770 D71 -3.00474 -0.00079 0.00005 -0.06178 -0.06176 -3.06650 D72 -0.95270 -0.00017 0.00004 -0.05730 -0.05730 -1.01001 Item Value Threshold Converged? Maximum Force 0.014980 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.283376 0.001800 NO RMS Displacement 0.078258 0.001200 NO Predicted change in Energy=-2.083114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093920 0.077967 -0.063821 2 7 0 0.099786 0.225885 1.393680 3 6 0 1.356586 -0.217383 2.016409 4 6 0 1.238066 -1.623148 2.648487 5 1 0 2.218511 -1.971429 3.003982 6 1 0 0.543554 -1.636607 3.497238 7 1 0 0.871185 -2.347379 1.910967 8 6 0 1.948530 0.798974 3.012243 9 1 0 1.316554 0.965053 3.891745 10 1 0 2.913648 0.423718 3.371464 11 1 0 2.124002 1.769612 2.531823 12 1 0 2.110331 -0.293208 1.227631 13 6 0 -0.778251 1.102454 2.189379 14 6 0 -1.398622 0.341116 3.384578 15 1 0 -0.637938 -0.160191 3.990479 16 1 0 -1.937193 1.041361 4.038586 17 1 0 -2.108270 -0.422522 3.040369 18 6 0 -1.923085 1.783633 1.421273 19 1 0 -1.585567 2.434324 0.607625 20 1 0 -2.633348 1.053369 1.015329 21 1 0 -2.472122 2.416196 2.129459 22 1 0 -0.181437 1.929412 2.612204 23 6 0 1.187928 -0.173607 -0.885571 24 1 0 0.915359 -0.187439 -1.947066 25 1 0 1.948860 0.603157 -0.751072 26 1 0 1.646718 -1.144556 -0.665172 27 6 0 -1.111460 -1.039716 -0.396987 28 1 0 -1.239285 -1.142331 -1.482910 29 1 0 -0.759809 -2.000758 0.001509 30 1 0 -2.097714 -0.836606 0.034956 31 1 0 -0.499780 1.020076 -0.445657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.477739 0.000000 3 C 2.553146 1.470994 0.000000 4 C 3.467650 2.507816 1.545879 0.000000 5 H 4.354168 3.451123 2.189724 1.099522 0.000000 6 H 4.003408 2.844426 2.206371 1.096771 1.777889 7 H 3.273152 2.735751 2.187148 1.096836 1.775192 8 C 3.762130 2.523099 1.541124 2.550245 2.783539 9 H 4.292186 2.875277 2.217351 2.872391 3.197589 10 H 4.578886 3.445081 2.161395 2.742249 2.520910 11 H 3.810276 2.788532 2.191513 3.508463 3.771903 12 H 2.581538 2.083103 1.093640 2.132702 2.446130 13 C 2.568033 1.473927 2.515834 3.421289 4.369544 14 C 3.696343 2.494430 3.126497 3.369315 4.310031 15 H 4.097563 2.727023 2.806840 2.731405 3.523217 16 H 4.599514 3.436541 4.064803 4.371985 5.236142 17 H 3.734178 2.829757 3.618813 3.576735 4.595810 18 C 2.908719 2.553302 3.887737 4.806775 5.810187 19 H 2.868496 2.887127 4.203866 5.347999 6.294775 20 H 2.926546 2.880609 4.305410 4.981847 6.053485 21 H 3.991696 3.457390 4.648390 5.509190 6.482135 22 H 3.255244 2.113265 2.707253 3.825831 4.596716 23 C 1.543275 2.557075 2.907206 3.820111 4.407140 24 H 2.153067 3.463608 3.988071 4.825403 5.421596 25 H 2.218352 2.856811 2.946697 4.125369 4.560881 26 H 2.210432 2.917187 2.852139 3.372890 3.804386 27 C 1.547774 2.505066 3.548516 3.890448 4.850092 28 H 2.194266 3.455416 4.454134 4.841167 5.725029 29 H 2.183753 2.763148 3.423358 3.337752 4.229195 30 H 2.204857 2.793569 4.030110 4.310061 5.360293 31 H 1.094573 2.091263 3.322525 4.424982 5.313964 6 7 8 9 10 6 H 0.000000 7 H 1.768840 0.000000 8 C 2.853284 3.503287 0.000000 9 H 2.742590 3.885105 1.095673 0.000000 10 H 3.142945 3.739477 1.096043 1.764779 0.000000 11 H 3.877134 4.347945 1.097147 1.774451 1.771996 12 H 3.067674 2.494404 2.098542 3.051361 2.399025 13 C 3.310606 3.833993 2.864356 2.702801 3.935495 14 C 2.774189 3.814651 3.398778 2.831730 4.313081 15 H 1.954229 3.374258 2.926903 2.257423 3.652108 16 H 3.690349 4.888488 4.026286 3.257952 4.935301 17 H 2.952101 3.722604 4.236799 3.792047 5.103470 18 C 4.700210 5.011288 4.300016 4.155546 5.389490 19 H 5.427291 5.531638 4.576723 4.622391 5.650157 20 H 4.846499 4.964778 5.004597 4.887054 6.059456 21 H 5.233577 5.823838 4.789246 4.423294 5.875293 22 H 3.745048 4.459898 2.444316 2.193442 3.524647 23 C 4.665254 3.556155 4.088689 4.912824 4.632198 24 H 5.646129 4.421732 5.160930 5.964973 5.714318 25 H 5.003955 4.117463 3.768406 4.699631 4.237726 26 H 4.334136 2.946986 4.170345 5.032390 4.512098 27 C 4.273212 3.311725 4.936311 5.320486 5.704767 28 H 5.312692 4.174282 5.842707 6.313501 6.577562 29 H 3.748531 2.535019 4.923222 5.314250 5.543372 30 H 4.427606 3.823116 5.283129 5.456924 6.150972 31 H 4.867538 4.332780 4.242662 4.702675 5.155342 11 12 13 14 15 11 H 0.000000 12 H 2.440559 0.000000 13 C 2.997572 3.349139 0.000000 14 C 3.895725 4.167437 1.546931 0.000000 15 H 3.671530 3.899231 2.204069 1.094105 0.000000 16 H 4.392493 5.105388 2.183219 1.099149 1.770341 17 H 4.793349 4.593400 2.195150 1.097826 1.770142 18 C 4.196717 4.540837 1.537738 2.492084 3.468555 19 H 4.231463 4.635029 2.219816 3.482518 4.367288 20 H 5.044317 4.935669 2.195949 2.764994 3.782315 21 H 4.658790 5.399355 2.144460 2.652109 3.669522 22 H 2.312368 3.479838 1.104005 2.144945 2.544499 23 C 4.041152 2.308842 3.866460 5.018900 5.206710 24 H 5.035008 3.393795 4.652131 5.836121 6.137419 25 H 3.488365 2.178258 4.041372 5.327092 5.454955 26 H 4.352120 2.126601 4.367836 5.280321 5.278609 27 C 5.190228 3.684643 3.374791 4.036012 4.499739 28 H 5.992428 4.391807 4.328663 5.091016 5.593229 29 H 5.379084 3.557640 3.796979 4.163846 4.394818 30 H 5.554242 4.407425 3.184726 3.618801 4.270204 31 H 4.038740 3.367089 2.650990 3.992443 4.592539 16 17 18 19 20 16 H 0.000000 17 H 1.780072 0.000000 18 C 2.720569 2.742787 0.000000 19 H 3.719607 3.788539 1.095143 0.000000 20 H 3.102396 2.560224 1.096608 1.780760 0.000000 21 H 2.412692 3.003408 1.096862 1.761331 1.767647 22 H 2.430202 3.070440 2.114925 2.498970 3.054395 23 C 5.957336 5.132239 4.339438 4.089403 4.440839 24 H 6.743518 5.837131 4.825722 4.433365 4.786305 25 H 6.183386 5.646888 4.593970 4.206115 4.931480 26 H 6.304601 5.324688 5.066659 4.987591 5.096463 27 C 4.968604 3.631800 3.454866 3.647325 2.948184 28 H 5.978504 4.661900 4.178891 4.157248 3.606344 29 H 5.190252 3.680197 4.206015 4.551836 3.723665 30 H 4.425108 3.033823 2.969515 3.359945 2.195459 31 H 4.709038 4.101304 2.468651 2.070853 2.586059 21 22 23 24 25 21 H 0.000000 22 H 2.391075 0.000000 23 C 5.403097 4.304913 0.000000 24 H 5.905252 5.144993 1.096019 0.000000 25 H 5.579395 4.196277 1.095660 1.767361 0.000000 26 H 6.119948 4.851043 1.096269 1.759037 1.775717 27 C 4.491955 4.328498 2.505204 2.690189 3.491414 28 H 5.218449 5.227294 2.680784 2.402031 3.707639 29 H 5.193233 4.753576 2.814085 3.145038 3.831924 30 H 3.886881 4.238535 3.475972 3.664484 4.366408 31 H 3.531360 3.206048 2.113472 2.390595 2.502587 26 27 28 29 30 26 H 0.000000 27 C 2.773169 0.000000 28 H 2.999619 1.098225 0.000000 29 H 2.639871 1.098208 1.780532 0.000000 30 H 3.821752 1.095685 1.770392 1.773798 0.000000 31 H 3.056350 2.149247 2.509735 3.064802 2.496327 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.529095 0.034059 -0.251966 2 7 0 -0.056084 -0.003382 -0.139943 3 6 0 0.648508 -1.294635 -0.146259 4 6 0 0.996408 -1.783818 1.278314 5 1 0 1.418739 -2.798499 1.246588 6 1 0 1.722524 -1.127988 1.773843 7 1 0 0.097215 -1.813391 1.905711 8 6 0 1.883128 -1.323941 -1.068171 9 1 0 2.680054 -0.642671 -0.749925 10 1 0 2.302112 -2.336740 -1.068885 11 1 0 1.613288 -1.072022 -2.101348 12 1 0 -0.026786 -2.040282 -0.575256 13 6 0 0.751324 1.210050 -0.359338 14 6 0 1.691790 1.483430 0.838069 15 1 0 2.299649 0.609202 1.089658 16 1 0 2.377643 2.308032 0.597723 17 1 0 1.120207 1.761727 1.733092 18 6 0 -0.036580 2.500059 -0.641691 19 1 0 -0.665150 2.448706 -1.537014 20 1 0 -0.662409 2.790793 0.210577 21 1 0 0.688476 3.306505 -0.806146 22 1 0 1.394843 1.064606 -1.244525 23 6 0 -2.193361 -1.263636 -0.758359 24 1 0 -3.267944 -1.076999 -0.866499 25 1 0 -1.816412 -1.592020 -1.733318 26 1 0 -2.087302 -2.095371 -0.052120 27 6 0 -2.196547 0.430685 1.086989 28 1 0 -3.290343 0.447205 0.989856 29 1 0 -1.930407 -0.292283 1.869644 30 1 0 -1.878815 1.423765 1.423686 31 1 0 -1.790038 0.797879 -0.991275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2776316 1.1857740 0.8289207 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.9561213314 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.36D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.005800 -0.002846 -0.002586 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.336199229 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000817595 -0.002832982 0.001993895 2 7 0.002692902 0.005331509 -0.005553615 3 6 -0.002720262 0.000342488 0.001851723 4 6 0.002573239 -0.001350029 0.000433297 5 1 -0.000724145 -0.000169400 0.000184903 6 1 0.002371061 -0.000765869 -0.001747882 7 1 0.000354306 0.000976476 0.000473415 8 6 0.001855113 -0.000663347 0.001127099 9 1 0.001247399 -0.000698537 -0.000275072 10 1 0.000151013 0.000268476 0.000028943 11 1 -0.000300437 -0.000880914 0.000192617 12 1 -0.001295036 -0.001303467 -0.000015159 13 6 -0.001461024 -0.001819141 0.001731162 14 6 -0.000911499 0.002262577 0.001381078 15 1 -0.002273756 0.002040147 -0.000309667 16 1 -0.000059535 -0.000845577 -0.000235952 17 1 0.001098786 0.000381540 -0.000624627 18 6 -0.000141999 -0.000679682 -0.000803884 19 1 0.000833528 -0.000760769 0.000575628 20 1 0.000493892 0.001443705 -0.000450332 21 1 0.000205022 -0.000606301 -0.000684020 22 1 -0.000741695 -0.001392975 -0.000681117 23 6 -0.000936027 0.000111729 0.000724712 24 1 0.000019457 0.000585137 0.000300960 25 1 -0.001014798 0.000649111 0.001028007 26 1 -0.000375092 0.000034339 0.000347634 27 6 0.000707888 -0.000187114 0.000072194 28 1 -0.000414658 -0.000280322 0.000062949 29 1 -0.000745205 0.000854370 -0.000810538 30 1 0.001422206 -0.000420030 0.000681990 31 1 -0.001093048 0.000374854 -0.001000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.005553615 RMS 0.001357036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012115394 RMS 0.001942403 Search for a local minimum. Step number 13 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -2.01D-03 DEPred=-2.08D-03 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 2.5705D+00 1.4798D+00 Trust test= 9.64D-01 RLast= 4.93D-01 DXMaxT set to 1.53D+00 ITU= 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00224 0.00232 0.00232 0.00251 Eigenvalues --- 0.00289 0.00554 0.00763 0.01299 0.01687 Eigenvalues --- 0.03740 0.04108 0.04223 0.04957 0.05011 Eigenvalues --- 0.05061 0.05166 0.05206 0.05301 0.05334 Eigenvalues --- 0.05377 0.05408 0.05500 0.05529 0.05593 Eigenvalues --- 0.05617 0.05668 0.05789 0.05852 0.06147 Eigenvalues --- 0.06535 0.13662 0.14844 0.15428 0.15957 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16008 0.16019 Eigenvalues --- 0.16027 0.16048 0.16142 0.16524 0.17704 Eigenvalues --- 0.18136 0.19374 0.19939 0.21298 0.25366 Eigenvalues --- 0.27240 0.27525 0.27630 0.27710 0.28217 Eigenvalues --- 0.29484 0.31089 0.31601 0.31851 0.31916 Eigenvalues --- 0.32040 0.32069 0.32095 0.32115 0.32126 Eigenvalues --- 0.32146 0.32157 0.32191 0.32206 0.32240 Eigenvalues --- 0.32270 0.32296 0.32357 0.32499 0.32668 Eigenvalues --- 0.32812 0.32943 0.33829 0.35718 0.40677 Eigenvalues --- 0.52960 0.64967 RFO step: Lambda=-3.63389980D-03 EMin= 9.03560100D-04 Quartic linear search produced a step of 0.24658. Iteration 1 RMS(Cart)= 0.12012385 RMS(Int)= 0.00531486 Iteration 2 RMS(Cart)= 0.00901105 RMS(Int)= 0.00060177 Iteration 3 RMS(Cart)= 0.00004852 RMS(Int)= 0.00060102 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79252 -0.00282 -0.00214 -0.01069 -0.01283 2.77969 R2 2.91637 -0.00341 0.00075 -0.00730 -0.00656 2.90981 R3 2.92487 -0.00062 -0.00010 -0.00400 -0.00410 2.92077 R4 2.06844 0.00108 -0.00170 -0.00379 -0.00548 2.06296 R5 2.77978 0.00523 -0.00159 -0.00563 -0.00722 2.77255 R6 2.78532 0.00172 -0.00107 -0.00587 -0.00695 2.77837 R7 2.92129 0.00057 -0.00049 0.00095 0.00045 2.92174 R8 2.91230 0.00053 0.00081 -0.00208 -0.00128 2.91103 R9 2.06668 -0.00079 0.00038 -0.00425 -0.00387 2.06281 R10 2.07779 -0.00053 0.00044 0.00036 0.00081 2.07860 R11 2.07260 -0.00284 0.00072 -0.00436 -0.00365 2.06895 R12 2.07272 -0.00108 0.00049 -0.00097 -0.00048 2.07224 R13 2.07052 -0.00104 0.00017 0.00122 0.00139 2.07192 R14 2.07122 0.00005 -0.00028 -0.00162 -0.00190 2.06932 R15 2.07331 -0.00091 0.00012 -0.00085 -0.00073 2.07258 R16 2.92328 -0.00087 0.00004 -0.00185 -0.00181 2.92147 R17 2.90590 -0.00062 0.00146 0.00205 0.00351 2.90941 R18 2.08627 -0.00171 -0.00055 -0.00438 -0.00492 2.08134 R19 2.06756 -0.00269 0.00144 -0.00135 0.00009 2.06765 R20 2.07709 -0.00065 0.00043 0.00048 0.00091 2.07800 R21 2.07459 -0.00078 -0.00039 -0.00309 -0.00348 2.07111 R22 2.06952 -0.00062 0.00016 0.00015 0.00030 2.06982 R23 2.07229 -0.00111 0.00079 -0.00198 -0.00119 2.07110 R24 2.07277 -0.00090 -0.00011 -0.00301 -0.00313 2.06964 R25 2.07118 -0.00031 -0.00017 -0.00161 -0.00177 2.06940 R26 2.07050 -0.00012 0.00001 -0.00153 -0.00152 2.06898 R27 2.07165 -0.00012 0.00082 0.00161 0.00242 2.07407 R28 2.07534 0.00001 -0.00056 -0.00080 -0.00136 2.07399 R29 2.07531 -0.00128 0.00084 -0.00118 -0.00034 2.07497 R30 2.07054 -0.00109 0.00098 -0.00068 0.00030 2.07084 A1 2.01819 -0.00162 -0.00327 -0.00402 -0.00725 2.01094 A2 1.95063 0.00008 -0.00271 -0.00442 -0.00710 1.94353 A3 1.88233 0.00055 0.00119 0.00460 0.00577 1.88809 A4 1.88991 0.00162 0.00347 0.01112 0.01456 1.90447 A5 1.83645 -0.00019 0.00242 0.00006 0.00251 1.83896 A6 1.87830 -0.00043 -0.00068 -0.00772 -0.00846 1.86984 A7 2.09367 -0.00337 -0.00033 0.00868 0.00417 2.09785 A8 2.11052 -0.00874 0.00437 -0.00483 -0.00468 2.10584 A9 2.04839 0.01212 0.00608 0.02338 0.02549 2.07388 A10 1.96234 0.00312 -0.00213 0.02366 0.02158 1.98392 A11 1.98558 0.00287 -0.00001 -0.01154 -0.01170 1.97388 A12 1.88012 -0.00259 -0.00002 -0.00751 -0.00748 1.87264 A13 1.94438 -0.00356 0.00025 0.00407 0.00431 1.94869 A14 1.85948 -0.00125 0.00189 -0.01431 -0.01237 1.84711 A15 1.82043 0.00094 0.00039 0.00284 0.00318 1.82361 A16 1.93037 0.00052 -0.00041 0.00381 0.00341 1.93378 A17 1.95641 0.00134 -0.00267 -0.00117 -0.00384 1.95256 A18 1.92960 -0.00082 0.00017 -0.00431 -0.00414 1.92546 A19 1.88658 -0.00100 0.00138 -0.00075 0.00062 1.88721 A20 1.88233 0.00002 0.00067 -0.00018 0.00050 1.88283 A21 1.87595 -0.00013 0.00105 0.00265 0.00369 1.87964 A22 1.97916 0.00045 -0.00162 -0.00491 -0.00654 1.97262 A23 1.90097 0.00024 -0.00085 0.00170 0.00085 1.90182 A24 1.94113 -0.00042 0.00070 -0.00313 -0.00244 1.93869 A25 1.87204 -0.00050 0.00083 0.00268 0.00351 1.87555 A26 1.88561 0.00023 0.00022 0.00119 0.00139 1.88700 A27 1.88134 -0.00002 0.00085 0.00306 0.00391 1.88525 A28 1.94261 0.00659 -0.00527 0.01815 0.01304 1.95565 A29 2.02338 -0.00564 -0.00153 -0.02439 -0.02606 1.99732 A30 1.90731 -0.00003 0.00129 -0.00538 -0.00414 1.90317 A31 1.88113 -0.00090 0.00199 0.01534 0.01737 1.89850 A32 1.86454 -0.00130 0.00067 -0.00661 -0.00601 1.85853 A33 1.83585 0.00121 0.00359 0.00297 0.00644 1.84229 A34 1.95471 0.00118 -0.00136 0.00090 -0.00047 1.95423 A35 1.92056 0.00070 -0.00012 0.00191 0.00179 1.92236 A36 1.93834 -0.00154 -0.00127 -0.00809 -0.00936 1.92898 A37 1.87870 -0.00096 0.00031 -0.00504 -0.00474 1.87396 A38 1.88005 0.00030 0.00116 0.00566 0.00681 1.88685 A39 1.88912 0.00030 0.00146 0.00498 0.00644 1.89556 A40 1.98762 -0.00206 0.00041 -0.00754 -0.00714 1.98048 A41 1.95209 0.00171 -0.00157 0.00239 0.00080 1.95288 A42 1.88138 0.00047 0.00047 0.00571 0.00617 1.88756 A43 1.89680 -0.00014 -0.00079 -0.00407 -0.00490 1.89190 A44 1.86639 0.00056 0.00027 0.00199 0.00228 1.86866 A45 1.87428 -0.00052 0.00140 0.00221 0.00359 1.87787 A46 1.88725 0.00030 -0.00044 -0.00050 -0.00095 1.88630 A47 1.97786 -0.00225 0.00040 -0.00575 -0.00538 1.97248 A48 1.96594 -0.00014 -0.00219 -0.00520 -0.00742 1.95852 A49 1.87607 0.00070 0.00212 0.00288 0.00500 1.88107 A50 1.86253 0.00044 0.00072 0.00594 0.00665 1.86918 A51 1.88870 0.00114 -0.00035 0.00368 0.00330 1.89200 A52 1.93568 0.00085 -0.00152 0.00075 -0.00077 1.93491 A53 1.92124 0.00061 0.00052 0.00306 0.00358 1.92482 A54 1.95308 -0.00086 -0.00164 -0.00760 -0.00924 1.94384 A55 1.89051 -0.00057 0.00005 -0.00036 -0.00031 1.89021 A56 1.87796 0.00024 0.00283 0.00751 0.01034 1.88831 A57 1.88325 -0.00031 -0.00012 -0.00322 -0.00335 1.87990 D1 -0.28593 -0.00269 -0.02903 -0.18189 -0.21018 -0.49611 D2 2.58549 -0.00084 0.00631 -0.06052 -0.05500 2.53049 D3 1.88681 -0.00172 -0.02929 -0.17365 -0.20213 1.68468 D4 -1.52496 0.00014 0.00605 -0.05228 -0.04695 -1.57191 D5 -2.33522 -0.00185 -0.03095 -0.18277 -0.21298 -2.54820 D6 0.53620 0.00001 0.00439 -0.06140 -0.05779 0.47840 D7 -3.06768 0.00064 0.01342 0.00581 0.01922 -3.04846 D8 -0.98986 0.00034 0.01601 0.00554 0.02154 -0.96833 D9 1.16166 0.00000 0.01412 0.00187 0.01599 1.17765 D10 1.01160 0.00041 0.01664 0.00550 0.02217 1.03377 D11 3.08942 0.00011 0.01923 0.00523 0.02449 3.11391 D12 -1.04224 -0.00023 0.01734 0.00156 0.01894 -1.02330 D13 -0.99293 0.00026 0.01473 0.00929 0.02399 -0.96894 D14 1.08489 -0.00004 0.01733 0.00902 0.02630 1.11119 D15 -3.04677 -0.00038 0.01543 0.00535 0.02076 -3.02601 D16 -3.13457 0.00013 -0.00730 -0.06398 -0.07125 3.07736 D17 -1.04267 0.00037 -0.00787 -0.06195 -0.06980 -1.11246 D18 1.05140 -0.00017 -0.00874 -0.06892 -0.07763 0.97378 D19 -0.89186 -0.00068 -0.01088 -0.06390 -0.07478 -0.96664 D20 1.20005 -0.00044 -0.01146 -0.06188 -0.07333 1.12673 D21 -2.98906 -0.00098 -0.01233 -0.06884 -0.08116 -3.07022 D22 1.08505 -0.00032 -0.00675 -0.06224 -0.06902 1.01602 D23 -3.10623 -0.00008 -0.00732 -0.06021 -0.06757 3.10939 D24 -1.01216 -0.00062 -0.00819 -0.06718 -0.07540 -1.08756 D25 -1.71065 0.00083 0.00822 0.10031 0.10908 -1.60158 D26 2.34161 0.00056 0.00977 0.08384 0.09422 2.43583 D27 0.33284 -0.00055 0.00930 0.09159 0.10142 0.43426 D28 1.69169 0.00211 -0.02557 -0.01263 -0.03877 1.65292 D29 -0.53923 0.00185 -0.02402 -0.02909 -0.05363 -0.59286 D30 -2.54800 0.00074 -0.02449 -0.02135 -0.04643 -2.59443 D31 2.20490 -0.00195 -0.02166 -0.12531 -0.14733 2.05756 D32 0.04684 -0.00181 -0.01861 -0.14225 -0.16113 -0.11429 D33 -2.02312 0.00039 -0.02319 -0.12591 -0.14952 -2.17264 D34 -1.20010 -0.00236 0.01134 -0.00904 0.00264 -1.19747 D35 2.92503 -0.00222 0.01439 -0.02599 -0.01116 2.91387 D36 0.85507 -0.00002 0.00981 -0.00964 0.00045 0.85552 D37 3.03079 -0.00203 0.00068 -0.00341 -0.00281 3.02798 D38 -1.14563 -0.00203 0.00033 -0.00251 -0.00226 -1.14789 D39 0.94708 -0.00187 0.00000 -0.00287 -0.00295 0.94413 D40 -0.99989 0.00150 -0.00092 0.00411 0.00325 -0.99665 D41 1.10688 0.00150 -0.00127 0.00501 0.00379 1.11067 D42 -3.08360 0.00167 -0.00161 0.00465 0.00310 -3.08049 D43 0.97504 0.00017 0.00069 0.00154 0.00224 0.97728 D44 3.08180 0.00017 0.00034 0.00244 0.00279 3.08459 D45 -1.10867 0.00034 0.00001 0.00208 0.00210 -1.10657 D46 1.12958 0.00200 0.00763 0.00399 0.01159 1.14117 D47 -3.07068 0.00181 0.00704 0.00542 0.01244 -3.05824 D48 -0.99971 0.00169 0.00798 0.00837 0.01631 -0.98340 D49 -1.11056 -0.00165 0.01037 -0.02250 -0.01209 -1.12265 D50 0.97237 -0.00184 0.00979 -0.02106 -0.01124 0.96113 D51 3.04334 -0.00197 0.01073 -0.01812 -0.00737 3.03597 D52 -3.10986 0.00093 0.00785 -0.00920 -0.00135 -3.11121 D53 -1.02693 0.00074 0.00726 -0.00777 -0.00050 -1.02743 D54 1.04404 0.00061 0.00820 -0.00483 0.00337 1.04741 D55 0.91935 0.00254 0.01693 0.12125 0.13812 1.05747 D56 3.00829 0.00257 0.01635 0.11677 0.13305 3.14135 D57 -1.18346 0.00242 0.01728 0.11904 0.13625 -1.04721 D58 -3.12688 -0.00070 0.01263 0.11424 0.12696 -2.99992 D59 -1.03794 -0.00067 0.01205 0.10976 0.12189 -0.91605 D60 1.05349 -0.00082 0.01298 0.11203 0.12509 1.17858 D61 -1.16151 -0.00035 0.01794 0.12160 0.13953 -1.02198 D62 0.92743 -0.00031 0.01736 0.11712 0.13446 1.06190 D63 3.01887 -0.00047 0.01829 0.11939 0.13766 -3.12666 D64 -1.05111 0.00209 -0.01653 0.01836 0.00176 -1.04935 D65 1.10787 0.00168 -0.01854 0.00895 -0.00964 1.09823 D66 -3.11882 0.00232 -0.01744 0.01657 -0.00091 -3.11973 D67 3.04232 -0.00179 -0.00998 -0.00050 -0.01039 3.03194 D68 -1.08188 -0.00221 -0.01198 -0.00991 -0.02179 -1.10367 D69 0.97462 -0.00157 -0.01088 -0.00229 -0.01306 0.96156 D70 1.05770 -0.00048 -0.01322 -0.00108 -0.01437 1.04333 D71 -3.06650 -0.00090 -0.01523 -0.01050 -0.02577 -3.09227 D72 -1.01001 -0.00026 -0.01413 -0.00287 -0.01704 -1.02705 Item Value Threshold Converged? Maximum Force 0.012115 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.478356 0.001800 NO RMS Displacement 0.123866 0.001200 NO Predicted change in Energy=-2.540308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130547 0.067083 -0.035998 2 7 0 0.125173 0.283881 1.396237 3 6 0 1.353025 -0.230710 2.012817 4 6 0 1.199356 -1.646867 2.613959 5 1 0 2.170225 -2.032373 2.958466 6 1 0 0.508181 -1.656791 3.462991 7 1 0 0.810230 -2.340767 1.859257 8 6 0 1.979397 0.750231 3.021972 9 1 0 1.348192 0.921336 3.901983 10 1 0 2.930693 0.338510 3.374994 11 1 0 2.182736 1.721137 2.554120 12 1 0 2.099609 -0.322389 1.221753 13 6 0 -0.766222 1.136551 2.196239 14 6 0 -1.455060 0.349233 3.334513 15 1 0 -0.729927 -0.079301 4.032874 16 1 0 -2.112584 1.015376 3.911664 17 1 0 -2.058469 -0.469035 2.925224 18 6 0 -1.844191 1.873309 1.380444 19 1 0 -1.432407 2.544064 0.618727 20 1 0 -2.533948 1.176209 0.891099 21 1 0 -2.430717 2.490651 2.069176 22 1 0 -0.169833 1.926627 2.679126 23 6 0 1.127229 -0.062732 -0.914719 24 1 0 0.806649 -0.123358 -1.960069 25 1 0 1.804442 0.792522 -0.821823 26 1 0 1.692830 -0.977803 -0.697100 27 6 0 -1.037814 -1.162922 -0.265885 28 1 0 -1.276595 -1.278888 -1.330805 29 1 0 -0.534070 -2.076713 0.076011 30 1 0 -1.979128 -1.073991 0.288091 31 1 0 -0.664638 0.937347 -0.422178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.470949 0.000000 3 C 2.547019 1.467172 0.000000 4 C 3.424695 2.522797 1.546119 0.000000 5 H 4.320658 3.462345 2.192729 1.099949 0.000000 6 H 3.952548 2.860834 2.202378 1.094840 1.777076 7 H 3.205432 2.751812 2.184158 1.096582 1.775656 8 C 3.777531 2.509710 1.540449 2.553628 2.789863 9 H 4.292332 2.860225 2.212732 2.876947 3.207859 10 H 4.591267 3.433571 2.160689 2.741975 2.524459 11 H 3.846542 2.764049 2.188867 3.509140 3.775247 12 H 2.589830 2.072777 1.091593 2.122012 2.438279 13 C 2.555529 1.470250 2.528686 3.432987 4.387003 14 C 3.632394 2.501664 3.157302 3.398461 4.353867 15 H 4.115387 2.795524 2.905554 2.862292 3.657831 16 H 4.517939 3.445289 4.143524 4.443030 5.342267 17 H 3.573954 2.770014 3.539432 3.478160 4.508546 18 C 2.864496 2.530795 3.879301 4.814184 5.818938 19 H 2.873837 2.852894 4.171509 5.335825 6.276712 20 H 2.804640 2.849971 4.283250 4.987540 6.057908 21 H 3.949206 3.443146 4.661082 5.531119 6.512853 22 H 3.291101 2.105101 2.723448 3.827373 4.607341 23 C 1.539806 2.542592 2.941032 3.868624 4.468656 24 H 2.148640 3.448919 4.011717 4.837047 5.449373 25 H 2.210874 2.828153 3.047288 4.256918 4.733330 26 H 2.203077 2.903697 2.831478 3.413836 3.834473 27 C 1.545605 2.491671 3.431852 3.678673 4.630756 28 H 2.191253 3.441505 4.381026 4.671927 5.553931 29 H 2.184317 2.783883 3.274152 3.103339 3.952686 30 H 2.196437 2.738591 3.845652 3.980025 5.026582 31 H 1.091672 2.087451 3.371131 4.401223 5.318312 6 7 8 9 10 6 H 0.000000 7 H 1.769468 0.000000 8 C 2.855298 3.503302 0.000000 9 H 2.746829 3.886316 1.096410 0.000000 10 H 3.139671 3.737961 1.095036 1.766838 0.000000 11 H 3.878218 4.343463 1.096764 1.775635 1.773395 12 H 3.055555 2.478459 2.098989 3.048788 2.400819 13 C 3.321374 3.832819 2.893009 2.725184 3.961504 14 C 2.809796 3.813662 3.471883 2.916769 4.385953 15 H 2.084743 3.494413 3.008402 2.310192 3.742662 16 H 3.769641 4.900909 4.195969 3.462067 5.116718 17 H 2.878828 3.587353 4.219044 3.806905 5.074068 18 C 4.725702 5.003364 4.309958 4.178004 5.397532 19 H 5.431657 5.516331 4.542448 4.598342 5.612319 20 H 4.888258 4.948735 5.009227 4.919491 6.060840 21 H 5.270780 5.821547 4.835906 4.483535 5.922972 22 H 3.730286 4.454589 2.473993 2.193260 3.552410 23 C 4.699850 3.603453 4.109092 4.921162 4.670666 24 H 5.643587 4.416352 5.192228 5.978989 5.760884 25 H 5.102848 4.241951 3.848008 4.747537 4.368964 26 H 4.378444 3.028468 4.110928 4.987692 4.454990 27 C 4.066758 3.052673 4.855277 5.235291 5.591006 28 H 5.129202 3.957135 5.802196 6.254004 6.516272 29 H 3.568508 2.248740 4.794561 5.212415 5.359214 30 H 4.075089 3.442934 5.145076 5.302131 5.969126 31 H 4.816596 4.257489 4.346045 4.769708 5.263414 11 12 13 14 15 11 H 0.000000 12 H 2.440924 0.000000 13 C 3.027568 3.360225 0.000000 14 C 3.965437 4.189332 1.545974 0.000000 15 H 3.729865 3.995969 2.202917 1.094152 0.000000 16 H 4.559692 5.173761 2.184046 1.099630 1.767696 17 H 4.787733 4.495879 2.186145 1.095985 1.773077 18 C 4.197238 4.516617 1.539594 2.508508 3.477018 19 H 4.182369 4.588609 2.216628 3.491888 4.362559 20 H 5.030874 4.881083 2.197685 2.796097 3.834260 21 H 4.702262 5.399553 2.149483 2.671826 3.654238 22 H 2.364833 3.511749 1.101399 2.137641 2.483966 23 C 4.040932 2.361664 3.834253 4.989379 5.284693 24 H 5.066920 3.440254 4.619112 5.776787 6.186952 25 H 3.521708 2.346562 3.979368 5.300565 5.545375 26 H 4.253789 2.068100 4.346130 5.284330 5.389779 27 C 5.161605 3.572532 3.379851 3.927285 4.443912 28 H 6.004979 4.339262 4.305214 4.944474 5.523306 29 H 5.286372 3.365508 3.856725 4.165486 4.436753 30 H 5.501703 4.251202 3.162067 3.403072 4.071033 31 H 4.192877 3.454056 2.627948 3.883732 4.570047 16 17 18 19 20 16 H 0.000000 17 H 1.783106 0.000000 18 C 2.686105 2.814043 0.000000 19 H 3.693638 3.845861 1.095304 0.000000 20 H 3.054052 2.659055 1.095979 1.777246 0.000000 21 H 2.381683 3.103406 1.095206 1.761612 1.768129 22 H 2.474633 3.060507 2.119644 2.494106 3.057647 23 C 5.912079 5.005889 4.224377 3.962144 4.266165 24 H 6.655516 5.674019 4.708785 4.333441 4.580133 25 H 6.148061 5.527565 4.396658 3.952250 4.680057 26 H 6.300369 5.239497 4.995553 4.888973 5.002779 27 C 4.832393 3.421461 3.546736 3.831447 3.008082 28 H 5.783253 4.402383 4.196354 4.294173 3.541934 29 H 5.173486 3.609216 4.361265 4.738474 3.904533 30 H 4.184919 2.706795 3.146112 3.674037 2.394754 31 H 4.569992 3.889188 2.348790 2.062642 2.296970 21 22 23 24 25 21 H 0.000000 22 H 2.408684 0.000000 23 C 5.299281 4.307627 0.000000 24 H 5.792098 5.165084 1.095081 0.000000 25 H 5.401675 4.176195 1.094855 1.769189 0.000000 26 H 6.056905 4.827436 1.097551 1.763656 1.778220 27 C 4.554260 4.355662 2.513725 2.711641 3.494459 28 H 5.205891 5.251648 2.725900 2.463967 3.747345 29 H 5.332054 4.789114 2.792415 3.123900 3.808840 30 H 4.010346 4.241969 3.481214 3.703847 4.362474 31 H 3.426169 3.292658 2.110342 2.378001 2.505403 26 27 28 29 30 26 H 0.000000 27 C 2.770674 0.000000 28 H 3.051183 1.097506 0.000000 29 H 2.600844 1.098028 1.779607 0.000000 30 H 3.803042 1.095842 1.776615 1.771615 0.000000 31 H 3.049760 2.138882 2.472204 3.057745 2.505563 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.510235 0.104408 -0.208316 2 7 0 -0.042596 0.006642 -0.195399 3 6 0 0.609310 -1.307590 -0.175151 4 6 0 0.912777 -1.828083 1.248745 5 1 0 1.292765 -2.859751 1.214721 6 1 0 1.656247 -1.207889 1.759908 7 1 0 0.000814 -1.825142 1.857685 8 6 0 1.851330 -1.380063 -1.083510 9 1 0 2.665968 -0.726967 -0.748926 10 1 0 2.232388 -2.406658 -1.084129 11 1 0 1.600656 -1.110641 -2.116692 12 1 0 -0.089979 -2.023457 -0.611159 13 6 0 0.790163 1.208721 -0.347559 14 6 0 1.670840 1.465997 0.896728 15 1 0 2.358485 0.637164 1.089984 16 1 0 2.279418 2.369968 0.749567 17 1 0 1.046878 1.605578 1.786880 18 6 0 0.003381 2.491789 -0.671693 19 1 0 -0.564971 2.430753 -1.606006 20 1 0 -0.686346 2.763148 0.135656 21 1 0 0.720137 3.312163 -0.784489 22 1 0 1.479792 1.063379 -1.193944 23 6 0 -2.241035 -1.081872 -0.863810 24 1 0 -3.310010 -0.846419 -0.896351 25 1 0 -1.909872 -1.274812 -1.889389 26 1 0 -2.132063 -2.007716 -0.284538 27 6 0 -2.072428 0.321345 1.214979 28 1 0 -3.161042 0.458241 1.188547 29 1 0 -1.849423 -0.547106 1.848799 30 1 0 -1.628112 1.203420 1.689739 31 1 0 -1.788175 0.978336 -0.800555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632506 1.1923712 0.8499642 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.2551565016 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.42D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.014919 -0.001784 0.011829 Ang= -2.19 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.338708505 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.000404800 -0.007223008 0.003716272 2 7 0.004192457 0.009621583 -0.004806846 3 6 -0.001828983 0.001602552 0.001200053 4 6 0.001176043 -0.000663248 0.000453443 5 1 -0.000995714 0.000429894 -0.000116565 6 1 0.000865017 -0.000794265 -0.000215602 7 1 0.000683917 0.000533771 0.001336300 8 6 0.000175818 -0.001407543 0.001113253 9 1 0.001495521 -0.000720499 -0.000267576 10 1 0.000579587 0.000304112 0.000554786 11 1 -0.000396855 -0.000771256 0.000152024 12 1 0.000380239 -0.000193802 -0.001939660 13 6 -0.001465903 -0.002138044 0.000533896 14 6 -0.002234108 0.003174683 0.000548608 15 1 -0.000820658 0.000297540 -0.000854576 16 1 0.000243269 -0.001310691 -0.000100621 17 1 -0.000239304 -0.000171787 0.000386844 18 6 0.000241905 -0.000619178 0.001148492 19 1 0.001172245 -0.000600845 0.000839613 20 1 -0.000331674 0.000880542 0.000030683 21 1 -0.000362464 -0.000127382 -0.000015830 22 1 -0.000094379 -0.000109025 -0.000801238 23 6 -0.000634212 -0.001890191 0.000674520 24 1 0.000652854 0.000050436 -0.000714720 25 1 -0.000518189 0.000839119 0.001559063 26 1 -0.000412933 0.000958549 -0.001184464 27 6 0.000766588 -0.000699760 -0.001768837 28 1 -0.000913360 -0.001140733 -0.000413537 29 1 -0.001365587 0.000605641 -0.001283289 30 1 0.000728911 0.000233205 -0.000252030 31 1 -0.000335246 0.001049632 0.000487543 ------------------------------------------------------------------- Cartesian Forces: Max 0.009621583 RMS 0.001738314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004560469 RMS 0.001276897 Search for a local minimum. Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.51D-03 DEPred=-2.54D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 2.5705D+00 2.0468D+00 Trust test= 9.88D-01 RLast= 6.82D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.00196 0.00231 0.00234 0.00249 Eigenvalues --- 0.00269 0.00416 0.00840 0.01466 0.01684 Eigenvalues --- 0.03871 0.04197 0.04313 0.04978 0.05022 Eigenvalues --- 0.05101 0.05157 0.05251 0.05332 0.05356 Eigenvalues --- 0.05419 0.05432 0.05506 0.05523 0.05582 Eigenvalues --- 0.05625 0.05662 0.05787 0.05939 0.06350 Eigenvalues --- 0.06438 0.14094 0.14319 0.15438 0.15722 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16008 0.16020 0.16025 Eigenvalues --- 0.16037 0.16094 0.16239 0.16874 0.17520 Eigenvalues --- 0.18284 0.19637 0.20328 0.21459 0.24577 Eigenvalues --- 0.27212 0.27467 0.27596 0.27732 0.28112 Eigenvalues --- 0.28966 0.30967 0.31413 0.31855 0.31989 Eigenvalues --- 0.32041 0.32048 0.32070 0.32105 0.32121 Eigenvalues --- 0.32152 0.32158 0.32191 0.32206 0.32240 Eigenvalues --- 0.32295 0.32345 0.32375 0.32494 0.32622 Eigenvalues --- 0.32835 0.32977 0.34187 0.34658 0.41414 Eigenvalues --- 0.44428 0.60820 RFO step: Lambda=-3.02335039D-03 EMin= 1.57991915D-03 Quartic linear search produced a step of 0.34840. Iteration 1 RMS(Cart)= 0.09827131 RMS(Int)= 0.00458187 Iteration 2 RMS(Cart)= 0.01287741 RMS(Int)= 0.00110810 Iteration 3 RMS(Cart)= 0.00009573 RMS(Int)= 0.00110716 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00110716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77969 0.00068 -0.00447 -0.00380 -0.00827 2.77142 R2 2.90981 -0.00092 -0.00228 -0.00576 -0.00804 2.90177 R3 2.92077 0.00181 -0.00143 0.00244 0.00102 2.92178 R4 2.06296 0.00083 -0.00191 0.00078 -0.00113 2.06184 R5 2.77255 0.00332 -0.00252 0.00036 -0.00216 2.77040 R6 2.77837 0.00286 -0.00242 0.00301 0.00059 2.77896 R7 2.92174 0.00084 0.00016 0.00133 0.00149 2.92323 R8 2.91103 0.00013 -0.00044 -0.00035 -0.00080 2.91023 R9 2.06281 0.00168 -0.00135 0.00729 0.00594 2.06875 R10 2.07860 -0.00107 0.00028 -0.00496 -0.00468 2.07392 R11 2.06895 -0.00070 -0.00127 -0.00356 -0.00483 2.06412 R12 2.07224 -0.00150 -0.00017 -0.00801 -0.00818 2.06406 R13 2.07192 -0.00118 0.00049 -0.00296 -0.00248 2.06944 R14 2.06932 0.00056 -0.00066 -0.00016 -0.00083 2.06849 R15 2.07258 -0.00082 -0.00025 -0.00576 -0.00601 2.06657 R16 2.92147 0.00033 -0.00063 -0.00326 -0.00389 2.91758 R17 2.90941 -0.00178 0.00122 -0.00306 -0.00184 2.90757 R18 2.08134 -0.00048 -0.00172 -0.00320 -0.00491 2.07643 R19 2.06765 -0.00121 0.00003 -0.00184 -0.00181 2.06584 R20 2.07800 -0.00099 0.00032 -0.00471 -0.00439 2.07361 R21 2.07111 0.00012 -0.00121 -0.00245 -0.00366 2.06745 R22 2.06982 -0.00051 0.00011 -0.00257 -0.00247 2.06735 R23 2.07110 -0.00036 -0.00041 -0.00347 -0.00389 2.06721 R24 2.06964 0.00011 -0.00109 -0.00244 -0.00353 2.06611 R25 2.06940 0.00049 -0.00062 0.00013 -0.00048 2.06892 R26 2.06898 0.00047 -0.00053 -0.00134 -0.00186 2.06711 R27 2.07407 -0.00124 0.00084 -0.00384 -0.00299 2.07108 R28 2.07399 0.00072 -0.00047 0.00113 0.00065 2.07464 R29 2.07497 -0.00153 -0.00012 -0.00637 -0.00649 2.06849 R30 2.07084 -0.00074 0.00010 -0.00357 -0.00347 2.06737 A1 2.01094 -0.00239 -0.00253 -0.01203 -0.01544 1.99550 A2 1.94353 0.00453 -0.00247 0.04711 0.04475 1.98827 A3 1.88809 -0.00144 0.00201 -0.02680 -0.02486 1.86324 A4 1.90447 -0.00092 0.00507 0.00575 0.01062 1.91509 A5 1.83896 0.00095 0.00088 -0.00746 -0.00685 1.83211 A6 1.86984 -0.00089 -0.00295 -0.01071 -0.01332 1.85652 A7 2.09785 -0.00307 0.00145 -0.00991 -0.01581 2.08204 A8 2.10584 -0.00051 -0.00163 0.00494 -0.00413 2.10171 A9 2.07388 0.00362 0.00888 0.02048 0.02159 2.09547 A10 1.98392 0.00234 0.00752 0.03203 0.03967 2.02359 A11 1.97388 0.00299 -0.00408 0.00729 0.00339 1.97726 A12 1.87264 -0.00225 -0.00260 -0.01412 -0.01671 1.85594 A13 1.94869 -0.00456 0.00150 -0.03302 -0.03165 1.91704 A14 1.84711 0.00050 -0.00431 -0.00045 -0.00474 1.84238 A15 1.82361 0.00076 0.00111 0.00624 0.00717 1.83077 A16 1.93378 -0.00039 0.00119 -0.00745 -0.00626 1.92752 A17 1.95256 0.00117 -0.00134 0.00298 0.00161 1.95417 A18 1.92546 0.00062 -0.00144 0.01171 0.01025 1.93571 A19 1.88721 -0.00064 0.00022 -0.00585 -0.00565 1.88156 A20 1.88283 -0.00024 0.00017 -0.00246 -0.00227 1.88056 A21 1.87964 -0.00060 0.00129 0.00080 0.00204 1.88167 A22 1.97262 0.00062 -0.00228 -0.00297 -0.00526 1.96736 A23 1.90182 0.00078 0.00030 0.00435 0.00464 1.90646 A24 1.93869 -0.00055 -0.00085 -0.00018 -0.00104 1.93765 A25 1.87555 -0.00090 0.00122 -0.00462 -0.00340 1.87215 A26 1.88700 0.00015 0.00049 0.00179 0.00226 1.88927 A27 1.88525 -0.00014 0.00136 0.00166 0.00302 1.88827 A28 1.95565 0.00322 0.00454 0.02283 0.02749 1.98314 A29 1.99732 -0.00022 -0.00908 -0.00338 -0.01297 1.98435 A30 1.90317 -0.00109 -0.00144 -0.01659 -0.01828 1.88489 A31 1.89850 -0.00247 0.00605 0.00561 0.01167 1.91018 A32 1.85853 0.00041 -0.00210 0.00237 0.00044 1.85897 A33 1.84229 0.00003 0.00224 -0.01280 -0.01082 1.83146 A34 1.95423 -0.00026 -0.00017 -0.00494 -0.00510 1.94913 A35 1.92236 0.00122 0.00062 0.01225 0.01289 1.93525 A36 1.92898 0.00042 -0.00326 -0.00163 -0.00490 1.92409 A37 1.87396 -0.00039 -0.00165 -0.00726 -0.00888 1.86508 A38 1.88685 -0.00028 0.00237 0.00115 0.00350 1.89035 A39 1.89556 -0.00078 0.00224 0.00021 0.00245 1.89800 A40 1.98048 -0.00244 -0.00249 -0.02247 -0.02492 1.95556 A41 1.95288 0.00164 0.00028 0.01625 0.01650 1.96939 A42 1.88756 0.00039 0.00215 0.00283 0.00490 1.89245 A43 1.89190 0.00044 -0.00171 0.00101 -0.00063 1.89127 A44 1.86866 0.00072 0.00079 0.00311 0.00388 1.87254 A45 1.87787 -0.00072 0.00125 -0.00027 0.00084 1.87871 A46 1.88630 0.00148 -0.00033 0.01058 0.01026 1.89656 A47 1.97248 -0.00295 -0.00187 -0.02354 -0.02544 1.94705 A48 1.95852 0.00147 -0.00258 0.00539 0.00273 1.96125 A49 1.88107 0.00052 0.00174 0.00720 0.00901 1.89008 A50 1.86918 -0.00101 0.00232 -0.00071 0.00155 1.87073 A51 1.89200 0.00054 0.00115 0.00236 0.00341 1.89540 A52 1.93491 0.00174 -0.00027 0.00656 0.00626 1.94116 A53 1.92482 0.00142 0.00125 0.01943 0.02067 1.94549 A54 1.94384 -0.00107 -0.00322 -0.01058 -0.01375 1.93009 A55 1.89021 -0.00145 -0.00011 -0.01320 -0.01340 1.87681 A56 1.88831 -0.00052 0.00360 0.00064 0.00427 1.89257 A57 1.87990 -0.00023 -0.00117 -0.00361 -0.00470 1.87520 D1 -0.49611 -0.00114 -0.07323 -0.13350 -0.20497 -0.70107 D2 2.53049 -0.00048 -0.01916 0.02617 0.00559 2.53608 D3 1.68468 -0.00048 -0.07042 -0.09540 -0.16415 1.52053 D4 -1.57191 0.00018 -0.01636 0.06427 0.04641 -1.52550 D5 -2.54820 0.00016 -0.07420 -0.09781 -0.17068 -2.71888 D6 0.47840 0.00081 -0.02014 0.06186 0.03988 0.51828 D7 -3.04846 0.00251 0.00670 0.09556 0.10213 -2.94633 D8 -0.96833 0.00235 0.00750 0.09722 0.10452 -0.86381 D9 1.17765 0.00195 0.00557 0.08657 0.09199 1.26964 D10 1.03377 -0.00099 0.00773 0.03652 0.04442 1.07820 D11 3.11391 -0.00115 0.00853 0.03818 0.04681 -3.12247 D12 -1.02330 -0.00154 0.00660 0.02753 0.03429 -0.98901 D13 -0.96894 -0.00002 0.00836 0.05003 0.05844 -0.91050 D14 1.11119 -0.00018 0.00916 0.05169 0.06083 1.17202 D15 -3.02601 -0.00057 0.00723 0.04104 0.04830 -2.97771 D16 3.07736 -0.00004 -0.02482 -0.01957 -0.04470 3.03266 D17 -1.11246 0.00020 -0.02432 -0.01916 -0.04371 -1.15617 D18 0.97378 0.00015 -0.02705 -0.01771 -0.04505 0.92872 D19 -0.96664 -0.00048 -0.02605 0.00446 -0.02131 -0.98795 D20 1.12673 -0.00025 -0.02555 0.00488 -0.02032 1.10640 D21 -3.07022 -0.00029 -0.02828 0.00632 -0.02166 -3.09188 D22 1.01602 -0.00028 -0.02405 -0.00693 -0.03103 0.98499 D23 3.10939 -0.00005 -0.02354 -0.00652 -0.03004 3.07934 D24 -1.08756 -0.00009 -0.02627 -0.00507 -0.03138 -1.11894 D25 -1.60158 -0.00028 0.03800 0.09137 0.12995 -1.47163 D26 2.43583 0.00136 0.03283 0.10272 0.13583 2.57166 D27 0.43426 0.00022 0.03534 0.09988 0.13557 0.56983 D28 1.65292 -0.00066 -0.01351 -0.06443 -0.07817 1.57475 D29 -0.59286 0.00098 -0.01869 -0.05307 -0.07229 -0.66515 D30 -2.59443 -0.00017 -0.01618 -0.05592 -0.07255 -2.66698 D31 2.05756 -0.00212 -0.05133 -0.16567 -0.21796 1.83960 D32 -0.11429 -0.00125 -0.05614 -0.18952 -0.24646 -0.36075 D33 -2.17264 -0.00038 -0.05209 -0.15959 -0.21283 -2.38547 D34 -1.19747 -0.00190 0.00092 -0.01012 -0.00823 -1.20569 D35 2.91387 -0.00103 -0.00389 -0.03397 -0.03672 2.87715 D36 0.85552 -0.00016 0.00016 -0.00404 -0.00309 0.85243 D37 3.02798 -0.00105 -0.00098 0.00236 0.00147 3.02945 D38 -1.14789 -0.00134 -0.00079 -0.00823 -0.00893 -1.15682 D39 0.94413 -0.00091 -0.00103 0.00265 0.00174 0.94587 D40 -0.99665 0.00111 0.00113 0.01104 0.01203 -0.98462 D41 1.11067 0.00082 0.00132 0.00044 0.00162 1.11229 D42 -3.08049 0.00125 0.00108 0.01132 0.01229 -3.06820 D43 0.97728 0.00009 0.00078 0.00236 0.00317 0.98045 D44 3.08459 -0.00019 0.00097 -0.00824 -0.00724 3.07736 D45 -1.10657 0.00024 0.00073 0.00264 0.00343 -1.10314 D46 1.14117 0.00127 0.00404 0.04064 0.04466 1.18583 D47 -3.05824 0.00106 0.00433 0.03590 0.04021 -3.01803 D48 -0.98340 0.00104 0.00568 0.04058 0.04624 -0.93716 D49 -1.12265 -0.00056 -0.00421 0.01889 0.01471 -1.10795 D50 0.96113 -0.00078 -0.00392 0.01415 0.01026 0.97138 D51 3.03597 -0.00079 -0.00257 0.01883 0.01628 3.05225 D52 -3.11121 0.00053 -0.00047 0.03115 0.03068 -3.08052 D53 -1.02743 0.00032 -0.00018 0.02641 0.02623 -1.00120 D54 1.04741 0.00030 0.00117 0.03109 0.03226 1.07967 D55 1.05747 0.00004 0.04812 -0.03706 0.01093 1.06840 D56 3.14135 0.00019 0.04636 -0.04119 0.00502 -3.13682 D57 -1.04721 0.00028 0.04747 -0.03408 0.01325 -1.03395 D58 -2.99992 0.00022 0.04423 -0.02026 0.02416 -2.97576 D59 -0.91605 0.00037 0.04247 -0.02439 0.01825 -0.89780 D60 1.17858 0.00046 0.04358 -0.01727 0.02648 1.20507 D61 -1.02198 -0.00071 0.04861 -0.03124 0.01734 -1.00464 D62 1.06190 -0.00055 0.04685 -0.03537 0.01143 1.07333 D63 -3.12666 -0.00046 0.04796 -0.02825 0.01966 -3.10699 D64 -1.04935 0.00104 0.00061 0.01566 0.01618 -1.03317 D65 1.09823 0.00104 -0.00336 0.01255 0.00902 1.10724 D66 -3.11973 0.00137 -0.00032 0.02359 0.02318 -3.09654 D67 3.03194 -0.00107 -0.00362 -0.01676 -0.02027 3.01167 D68 -1.10367 -0.00107 -0.00759 -0.01987 -0.02743 -1.13111 D69 0.96156 -0.00074 -0.00455 -0.00883 -0.01327 0.94829 D70 1.04333 -0.00043 -0.00500 -0.01570 -0.02065 1.02269 D71 -3.09227 -0.00043 -0.00898 -0.01881 -0.02781 -3.12009 D72 -1.02705 -0.00010 -0.00594 -0.00777 -0.01364 -1.04069 Item Value Threshold Converged? Maximum Force 0.004560 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.335285 0.001800 NO RMS Displacement 0.107192 0.001200 NO Predicted change in Energy=-2.297538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161011 0.024382 -0.002271 2 7 0 0.160324 0.357784 1.389284 3 6 0 1.363957 -0.210773 2.003499 4 6 0 1.213203 -1.629788 2.600653 5 1 0 2.187368 -2.011803 2.931580 6 1 0 0.540060 -1.641707 3.460785 7 1 0 0.817801 -2.325533 1.857275 8 6 0 2.019920 0.724063 3.036685 9 1 0 1.406176 0.860579 3.933304 10 1 0 2.973560 0.293547 3.358199 11 1 0 2.218366 1.708773 2.604380 12 1 0 2.102984 -0.306624 1.201564 13 6 0 -0.773991 1.154026 2.198981 14 6 0 -1.546031 0.324529 3.247582 15 1 0 -0.870861 -0.144696 3.968034 16 1 0 -2.231866 0.960397 3.821502 17 1 0 -2.124963 -0.462835 2.755817 18 6 0 -1.769430 1.977614 1.363421 19 1 0 -1.262232 2.679337 0.694716 20 1 0 -2.439150 1.353634 0.764432 21 1 0 -2.387768 2.567698 2.045221 22 1 0 -0.189803 1.898121 2.757917 23 6 0 1.054766 -0.020092 -0.939196 24 1 0 0.698602 -0.075330 -1.972993 25 1 0 1.674077 0.875743 -0.836812 26 1 0 1.683107 -0.901124 -0.765669 27 6 0 -0.989977 -1.271041 -0.161166 28 1 0 -1.298869 -1.419735 -1.204122 29 1 0 -0.416984 -2.153037 0.141989 30 1 0 -1.887408 -1.232474 0.463322 31 1 0 -0.782110 0.835794 -0.384757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466574 0.000000 3 C 2.530601 1.466032 0.000000 4 C 3.376383 2.554684 1.546908 0.000000 5 H 4.274158 3.478869 2.187019 1.097473 0.000000 6 H 3.906419 2.904010 2.202285 1.092286 1.769365 7 H 3.152474 2.802050 2.189036 1.092252 1.768692 8 C 3.805427 2.511212 1.540026 2.526170 2.743000 9 H 4.317876 2.876975 2.207651 2.831100 3.140747 10 H 4.603341 3.434392 2.163417 2.715134 2.472800 11 H 3.910657 2.745390 2.185344 3.486597 3.735064 12 H 2.585432 2.061699 1.094737 2.121303 2.430579 13 C 2.548991 1.470563 2.543956 3.443821 4.396456 14 C 3.545408 2.523099 3.209723 3.442564 4.415493 15 H 4.036806 2.822372 2.976269 2.901474 3.730026 16 H 4.448123 3.464303 4.196036 4.479735 5.399589 17 H 3.420751 2.786281 3.577999 3.539661 4.585454 18 C 2.875281 2.519617 3.875158 4.841508 5.833595 19 H 2.957577 2.809929 4.118557 5.322493 6.237796 20 H 2.746755 2.852968 4.294914 5.060850 6.117792 21 H 3.952104 3.436095 4.668735 5.558272 6.533707 22 H 3.336220 2.090068 2.725940 3.799908 4.579149 23 C 1.535552 2.522823 2.965031 3.891883 4.498067 24 H 2.152352 3.432526 4.034046 4.857921 5.479160 25 H 2.188337 2.741392 3.056805 4.278581 4.775162 26 H 2.200025 2.923617 2.871712 3.476188 3.893268 27 C 1.546142 2.525898 3.369117 3.551105 4.495479 28 H 2.196506 3.466204 4.340629 4.564092 5.441362 29 H 2.197154 2.862386 3.226354 2.996052 3.818955 30 H 2.185614 2.753095 3.739972 3.786797 4.827365 31 H 1.091077 2.064921 3.377080 4.355806 5.284383 6 7 8 9 10 6 H 0.000000 7 H 1.765220 0.000000 8 C 2.822537 3.483696 0.000000 9 H 2.689770 3.848037 1.095099 0.000000 10 H 3.110893 3.709400 1.094598 1.763226 0.000000 11 H 3.843937 4.335363 1.093582 1.773449 1.772406 12 H 3.054383 2.481461 2.106392 3.051280 2.401913 13 C 3.336915 3.841601 2.948313 2.801270 4.016012 14 C 2.874598 3.813592 3.594455 3.077838 4.521051 15 H 2.118736 3.473173 3.158918 2.489313 3.917082 16 H 3.818983 4.894485 4.330066 3.641127 5.268377 17 H 2.998177 3.596787 4.320609 3.950549 5.189404 18 C 4.778301 5.045269 4.327860 4.235155 5.413980 19 H 5.437905 5.543176 4.481120 4.573481 5.543290 20 H 5.011794 5.033717 5.044086 5.007133 6.094985 21 H 5.319312 5.852752 4.879518 4.568711 5.969884 22 H 3.681997 4.434600 2.517737 2.237225 3.597480 23 C 4.717455 3.632005 4.158476 4.963902 4.716751 24 H 5.657262 4.443937 5.242308 6.021705 5.808022 25 H 5.108119 4.270771 3.891863 4.777657 4.430093 26 H 4.440487 3.107656 4.148804 5.025996 4.483168 27 C 3.949295 2.907597 4.823502 5.200965 5.526617 28 H 5.019191 3.830524 5.796091 6.237807 6.481030 29 H 3.491676 2.120532 4.753470 5.174926 5.274995 30 H 3.878770 3.233580 5.071237 5.222005 5.859869 31 H 4.761758 4.192900 4.423813 4.840956 5.329992 11 12 13 14 15 11 H 0.000000 12 H 2.458258 0.000000 13 C 3.070227 3.377178 0.000000 14 C 4.062084 4.230823 1.543916 0.000000 15 H 3.852041 4.064890 2.196727 1.093196 0.000000 16 H 4.673972 5.221144 2.189855 1.097306 1.759271 17 H 4.858325 4.507287 2.179319 1.094047 1.772979 18 C 4.185066 4.498837 1.538622 2.516478 3.477878 19 H 4.086976 4.527421 2.197218 3.484650 4.340846 20 H 5.020358 4.855773 2.206928 2.832447 3.868797 21 H 4.718780 5.398179 2.150903 2.680671 3.654490 22 H 2.420477 3.541188 1.098800 2.134319 2.470085 23 C 4.110945 2.400773 3.817206 4.940852 5.272994 24 H 5.142475 3.479023 4.591864 5.696725 6.145228 25 H 3.582177 2.395188 3.909798 5.230221 5.532138 26 H 4.295963 2.097554 4.364645 5.294879 5.431655 27 C 5.178900 3.514761 3.390855 3.804550 4.281721 28 H 6.055013 4.312649 4.298936 4.787610 5.344166 29 H 5.284129 3.298815 3.910926 4.130108 4.344889 30 H 5.485658 4.162383 3.153981 3.208256 3.807839 31 H 4.324337 3.485011 2.603275 3.746846 4.462738 16 17 18 19 20 16 H 0.000000 17 H 1.781208 0.000000 18 C 2.700137 2.832131 0.000000 19 H 3.697530 3.855604 1.093997 0.000000 20 H 3.089220 2.713649 1.093922 1.774115 0.000000 21 H 2.400603 3.123802 1.093340 1.761579 1.765506 22 H 2.486073 3.052697 2.108592 2.452998 3.054507 23 C 5.867499 4.894876 4.155593 3.914724 4.122732 24 H 6.575449 5.521261 4.630056 4.306940 4.402376 25 H 6.079756 5.397358 4.232361 3.771000 4.439707 26 H 6.311450 5.205223 4.973949 4.860807 4.941472 27 C 4.731093 3.232673 3.672285 4.051190 3.137794 28 H 5.638475 4.156826 4.284353 4.517667 3.587063 29 H 5.150347 3.550502 4.514785 4.936779 4.095526 30 H 4.025507 2.429879 3.335981 3.968206 2.661399 31 H 4.450835 3.654162 2.309693 2.189619 2.081964 21 22 23 24 25 21 H 0.000000 22 H 2.405685 0.000000 23 C 5.239699 4.347084 0.000000 24 H 5.714658 5.202430 1.094825 0.000000 25 H 5.259982 4.176288 1.093868 1.773978 0.000000 26 H 6.042007 4.874343 1.095966 1.763184 1.778314 27 C 4.643046 4.382341 2.520155 2.750226 3.487458 28 H 5.257713 5.285446 2.751142 2.527543 3.773929 29 H 5.458170 4.827688 2.807929 3.167735 3.808424 30 H 4.146574 4.236467 3.477544 3.736583 4.338099 31 H 3.388573 3.369832 2.100965 2.354813 2.497759 26 27 28 29 30 26 H 0.000000 27 C 2.765437 0.000000 28 H 3.058329 1.097853 0.000000 29 H 2.607970 1.094596 1.768464 0.000000 30 H 3.790618 1.094008 1.778148 1.764323 0.000000 31 H 3.039617 2.128839 2.454752 3.056777 2.493723 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.491701 0.010815 -0.167052 2 7 0 -0.028847 0.013702 -0.271405 3 6 0 0.696823 -1.258855 -0.214385 4 6 0 1.010438 -1.796184 1.201895 5 1 0 1.449888 -2.800066 1.142308 6 1 0 1.714876 -1.154357 1.735669 7 1 0 0.100853 -1.866017 1.802557 8 6 0 1.975616 -1.269522 -1.072438 9 1 0 2.751221 -0.601099 -0.683992 10 1 0 2.394032 -2.280933 -1.083413 11 1 0 1.758238 -0.978793 -2.104012 12 1 0 0.043139 -2.006981 -0.674224 13 6 0 0.712309 1.283226 -0.310803 14 6 0 1.444566 1.613372 1.007711 15 1 0 2.190512 0.853911 1.256429 16 1 0 1.977378 2.569515 0.930375 17 1 0 0.728890 1.675386 1.832878 18 6 0 -0.146144 2.487456 -0.735356 19 1 0 -0.581573 2.351151 -1.729665 20 1 0 -0.955448 2.701282 -0.031105 21 1 0 0.496140 3.371112 -0.780259 22 1 0 1.486793 1.200270 -1.085822 23 6 0 -2.178107 -1.132311 -0.928647 24 1 0 -3.254864 -0.936498 -0.958554 25 1 0 -1.813747 -1.205576 -1.957443 26 1 0 -2.038940 -2.102688 -0.438602 27 6 0 -2.016593 0.058614 1.286481 28 1 0 -3.108906 0.165958 1.311195 29 1 0 -1.762479 -0.854268 1.834397 30 1 0 -1.573927 0.899939 1.827844 31 1 0 -1.843381 0.923174 -0.651170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378443 1.1969222 0.8612326 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.1466375598 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.61D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999298 -0.011101 0.006003 -0.035273 Ang= -4.29 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.340999188 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.002240130 -0.004200494 0.001321808 2 7 0.004226012 0.006788759 -0.003425162 3 6 0.001754441 0.000718320 0.001732068 4 6 -0.000645531 0.000158974 -0.000635921 5 1 0.000294913 0.000191335 -0.000078274 6 1 -0.000753701 -0.000479141 0.001250065 7 1 -0.000193582 -0.001295698 0.000021601 8 6 -0.001645444 -0.000295519 -0.000635877 9 1 -0.000039508 -0.000281611 0.000545330 10 1 0.000572069 0.000011379 0.000131089 11 1 0.000064409 0.001303639 -0.000348348 12 1 -0.000092389 0.000283173 -0.000689967 13 6 -0.000719460 -0.001687036 0.000432742 14 6 -0.000678880 0.001010856 0.000200856 15 1 0.000301069 -0.000881015 -0.000544708 16 1 -0.000881133 0.000156890 -0.000512759 17 1 -0.001458333 -0.001297357 0.000969967 18 6 0.001508754 0.000327638 0.001347517 19 1 0.001048689 -0.000106182 -0.001039662 20 1 -0.001454597 -0.000318658 0.000715543 21 1 -0.000962866 0.000587453 0.000760912 22 1 0.001435644 -0.000432240 0.000139376 23 6 0.000809371 -0.001392959 0.000791707 24 1 0.000523095 -0.000060903 -0.000843742 25 1 0.000516133 0.000870627 0.000237519 26 1 0.000563070 0.000249496 -0.000886585 27 6 -0.000166329 -0.000222316 -0.000219171 28 1 -0.000624427 0.000371859 -0.000012178 29 1 0.000444555 -0.000414039 -0.000335185 30 1 -0.001278124 -0.000325737 -0.000519977 31 1 -0.000227790 0.000660507 0.000129417 ------------------------------------------------------------------- Cartesian Forces: Max 0.006788759 RMS 0.001284505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004747142 RMS 0.000975003 Search for a local minimum. Step number 15 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -2.29D-03 DEPred=-2.30D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-01 DXNew= 3.4422D+00 1.9206D+00 Trust test= 9.97D-01 RLast= 6.40D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00201 0.00230 0.00242 0.00253 Eigenvalues --- 0.00338 0.00372 0.00854 0.01355 0.01667 Eigenvalues --- 0.03577 0.04158 0.04210 0.05031 0.05106 Eigenvalues --- 0.05192 0.05236 0.05282 0.05305 0.05325 Eigenvalues --- 0.05431 0.05459 0.05484 0.05508 0.05542 Eigenvalues --- 0.05596 0.05654 0.05765 0.05962 0.06290 Eigenvalues --- 0.06464 0.13566 0.14492 0.15429 0.15686 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16017 0.16029 0.16032 Eigenvalues --- 0.16069 0.16177 0.16439 0.16693 0.17600 Eigenvalues --- 0.18435 0.19822 0.20615 0.21639 0.24396 Eigenvalues --- 0.26978 0.27543 0.27634 0.27770 0.28056 Eigenvalues --- 0.28600 0.30954 0.31578 0.31843 0.31992 Eigenvalues --- 0.32039 0.32064 0.32084 0.32116 0.32127 Eigenvalues --- 0.32157 0.32168 0.32191 0.32226 0.32291 Eigenvalues --- 0.32305 0.32324 0.32425 0.32503 0.32715 Eigenvalues --- 0.32901 0.33004 0.33812 0.34939 0.40947 Eigenvalues --- 0.45762 0.59085 RFO step: Lambda=-2.11267598D-03 EMin= 1.51045597D-03 Quartic linear search produced a step of 0.43589. Iteration 1 RMS(Cart)= 0.08832799 RMS(Int)= 0.00585821 Iteration 2 RMS(Cart)= 0.01736532 RMS(Int)= 0.00112480 Iteration 3 RMS(Cart)= 0.00018034 RMS(Int)= 0.00112040 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00112040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77142 0.00170 -0.00360 -0.00064 -0.00424 2.76718 R2 2.90177 0.00235 -0.00350 0.00528 0.00177 2.90354 R3 2.92178 0.00149 0.00044 0.00246 0.00291 2.92469 R4 2.06184 0.00057 -0.00049 0.00063 0.00014 2.06197 R5 2.77040 -0.00015 -0.00094 0.00028 -0.00066 2.76974 R6 2.77896 0.00111 0.00026 0.00312 0.00338 2.78234 R7 2.92323 0.00166 0.00065 0.00624 0.00689 2.93012 R8 2.91023 -0.00021 -0.00035 -0.00094 -0.00129 2.90894 R9 2.06875 0.00042 0.00259 0.00089 0.00348 2.07223 R10 2.07392 0.00017 -0.00204 -0.00020 -0.00224 2.07168 R11 2.06412 0.00146 -0.00210 0.00247 0.00037 2.06449 R12 2.06406 0.00088 -0.00357 0.00177 -0.00180 2.06226 R13 2.06944 0.00043 -0.00108 0.00080 -0.00028 2.06916 R14 2.06849 0.00053 -0.00036 0.00089 0.00053 2.06902 R15 2.06657 0.00132 -0.00262 0.00380 0.00117 2.06774 R16 2.91758 0.00196 -0.00170 0.00503 0.00333 2.92091 R17 2.90757 -0.00079 -0.00080 -0.00147 -0.00227 2.90530 R18 2.07643 0.00054 -0.00214 -0.00122 -0.00337 2.07307 R19 2.06584 0.00020 -0.00079 -0.00065 -0.00144 2.06440 R20 2.07361 0.00038 -0.00191 0.00045 -0.00146 2.07214 R21 2.06745 0.00126 -0.00160 0.00272 0.00113 2.06857 R22 2.06735 0.00106 -0.00108 0.00270 0.00162 2.06898 R23 2.06721 0.00068 -0.00170 0.00110 -0.00060 2.06661 R24 2.06611 0.00133 -0.00154 0.00281 0.00127 2.06738 R25 2.06892 0.00063 -0.00021 0.00093 0.00072 2.06964 R26 2.06711 0.00102 -0.00081 0.00311 0.00230 2.06941 R27 2.07108 -0.00001 -0.00131 0.00013 -0.00117 2.06990 R28 2.07464 0.00014 0.00029 -0.00063 -0.00035 2.07429 R29 2.06849 0.00047 -0.00283 0.00028 -0.00255 2.06593 R30 2.06737 0.00074 -0.00151 0.00220 0.00069 2.06806 A1 1.99550 -0.00232 -0.00673 -0.02093 -0.02874 1.96676 A2 1.98827 0.00279 0.01950 0.01932 0.03911 2.02738 A3 1.86324 -0.00048 -0.01083 -0.00477 -0.01578 1.84745 A4 1.91509 -0.00002 0.00463 0.01176 0.01639 1.93147 A5 1.83211 0.00079 -0.00299 0.00117 -0.00222 1.82989 A6 1.85652 -0.00086 -0.00580 -0.00809 -0.01351 1.84301 A7 2.08204 0.00095 -0.00689 -0.00596 -0.02025 2.06179 A8 2.10171 0.00376 -0.00180 0.00848 -0.00133 2.10038 A9 2.09547 -0.00475 0.00941 -0.01043 -0.00915 2.08632 A10 2.02359 0.00069 0.01729 0.01296 0.03034 2.05392 A11 1.97726 -0.00149 0.00148 -0.00807 -0.00648 1.97078 A12 1.85594 -0.00012 -0.00728 -0.01223 -0.01948 1.83646 A13 1.91704 0.00054 -0.01380 -0.00029 -0.01415 1.90289 A14 1.84238 0.00003 -0.00206 -0.00045 -0.00239 1.83999 A15 1.83077 0.00042 0.00312 0.00773 0.01070 1.84148 A16 1.92752 -0.00086 -0.00273 -0.00745 -0.01016 1.91736 A17 1.95417 0.00056 0.00070 0.00373 0.00435 1.95852 A18 1.93571 0.00141 0.00447 0.01184 0.01626 1.95197 A19 1.88156 -0.00007 -0.00246 -0.00376 -0.00623 1.87532 A20 1.88056 -0.00036 -0.00099 -0.00342 -0.00436 1.87620 A21 1.88167 -0.00075 0.00089 -0.00148 -0.00073 1.88094 A22 1.96736 -0.00007 -0.00229 -0.00199 -0.00428 1.96308 A23 1.90646 0.00020 0.00202 0.00050 0.00252 1.90898 A24 1.93765 0.00017 -0.00045 0.00197 0.00151 1.93915 A25 1.87215 -0.00016 -0.00148 -0.00242 -0.00390 1.86825 A26 1.88927 -0.00002 0.00099 0.00144 0.00243 1.89170 A27 1.88827 -0.00013 0.00132 0.00044 0.00175 1.89002 A28 1.98314 0.00152 0.01198 0.02301 0.03498 2.01812 A29 1.98435 0.00166 -0.00565 0.00540 -0.00104 1.98330 A30 1.88489 -0.00192 -0.00797 -0.02737 -0.03547 1.84942 A31 1.91018 -0.00247 0.00509 -0.00161 0.00312 1.91330 A32 1.85897 0.00081 0.00019 0.00129 0.00189 1.86086 A33 1.83146 0.00030 -0.00472 -0.00387 -0.00887 1.82260 A34 1.94913 -0.00046 -0.00222 -0.00101 -0.00323 1.94590 A35 1.93525 -0.00053 0.00562 -0.00248 0.00313 1.93838 A36 1.92409 0.00241 -0.00214 0.01219 0.01004 1.93412 A37 1.86508 0.00074 -0.00387 0.00555 0.00169 1.86677 A38 1.89035 -0.00109 0.00153 -0.00579 -0.00427 1.88608 A39 1.89800 -0.00119 0.00107 -0.00907 -0.00803 1.88998 A40 1.95556 -0.00076 -0.01086 -0.00625 -0.01707 1.93849 A41 1.96939 0.00022 0.00719 0.00384 0.01103 1.98042 A42 1.89245 0.00019 0.00213 0.00134 0.00344 1.89589 A43 1.89127 0.00044 -0.00027 0.00247 0.00227 1.89354 A44 1.87254 0.00054 0.00169 0.00700 0.00870 1.88124 A45 1.87871 -0.00061 0.00037 -0.00835 -0.00806 1.87065 A46 1.89656 0.00092 0.00447 0.00662 0.01105 1.90762 A47 1.94705 -0.00069 -0.01109 -0.01077 -0.02182 1.92522 A48 1.96125 0.00145 0.00119 0.01004 0.01115 1.97240 A49 1.89008 -0.00028 0.00393 -0.00100 0.00301 1.89309 A50 1.87073 -0.00101 0.00068 -0.00271 -0.00218 1.86855 A51 1.89540 -0.00045 0.00149 -0.00221 -0.00073 1.89467 A52 1.94116 -0.00043 0.00273 -0.00731 -0.00460 1.93656 A53 1.94549 -0.00002 0.00901 0.00557 0.01456 1.96005 A54 1.93009 0.00118 -0.00599 0.00599 -0.00003 1.93006 A55 1.87681 0.00012 -0.00584 -0.00113 -0.00699 1.86982 A56 1.89257 -0.00085 0.00186 -0.00704 -0.00519 1.88738 A57 1.87520 -0.00004 -0.00205 0.00378 0.00170 1.87690 D1 -0.70107 -0.00037 -0.08934 -0.01851 -0.10666 -0.80774 D2 2.53608 0.00029 0.00244 0.07692 0.07891 2.61500 D3 1.52053 0.00004 -0.07155 -0.00318 -0.07398 1.44655 D4 -1.52550 0.00070 0.02023 0.09225 0.11160 -1.41390 D5 -2.71888 0.00025 -0.07440 -0.00534 -0.07923 -2.79810 D6 0.51828 0.00090 0.01738 0.09009 0.10635 0.62463 D7 -2.94633 0.00124 0.04452 0.01178 0.05610 -2.89023 D8 -0.86381 0.00106 0.04556 0.00823 0.05351 -0.81030 D9 1.26964 0.00102 0.04010 0.00473 0.04453 1.31417 D10 1.07820 -0.00065 0.01936 -0.00773 0.01190 1.09010 D11 -3.12247 -0.00083 0.02041 -0.01127 0.00932 -3.11315 D12 -0.98901 -0.00088 0.01495 -0.01478 0.00033 -0.98868 D13 -0.91050 -0.00006 0.02547 -0.00430 0.02129 -0.88921 D14 1.17202 -0.00024 0.02651 -0.00784 0.01870 1.19072 D15 -2.97771 -0.00028 0.02105 -0.01135 0.00972 -2.96799 D16 3.03266 0.00023 -0.01949 -0.04382 -0.06373 2.96893 D17 -1.15617 0.00007 -0.01905 -0.04645 -0.06593 -1.22210 D18 0.92872 0.00080 -0.01964 -0.03409 -0.05414 0.87458 D19 -0.98795 -0.00065 -0.00929 -0.04624 -0.05509 -1.04304 D20 1.10640 -0.00081 -0.00886 -0.04887 -0.05729 1.04911 D21 -3.09188 -0.00008 -0.00944 -0.03651 -0.04551 -3.13739 D22 0.98499 -0.00018 -0.01353 -0.04350 -0.05706 0.92793 D23 3.07934 -0.00034 -0.01309 -0.04613 -0.05926 3.02009 D24 -1.11894 0.00039 -0.01368 -0.03377 -0.04747 -1.16641 D25 -1.47163 -0.00004 0.05664 0.06250 0.11874 -1.35289 D26 2.57166 -0.00003 0.05921 0.05859 0.11719 2.68885 D27 0.56983 0.00032 0.05909 0.06091 0.11931 0.68914 D28 1.57475 -0.00021 -0.03407 -0.03152 -0.06486 1.50988 D29 -0.66515 -0.00021 -0.03151 -0.03544 -0.06641 -0.73156 D30 -2.66698 0.00014 -0.03163 -0.03312 -0.06429 -2.73127 D31 1.83960 -0.00141 -0.09501 -0.13785 -0.23334 1.60626 D32 -0.36075 -0.00070 -0.10743 -0.16009 -0.26814 -0.62889 D33 -2.38547 -0.00078 -0.09277 -0.14071 -0.23454 -2.62001 D34 -1.20569 -0.00107 -0.00359 -0.04195 -0.04457 -1.25026 D35 2.87715 -0.00036 -0.01601 -0.06418 -0.07937 2.79778 D36 0.85243 -0.00044 -0.00135 -0.04481 -0.04577 0.80666 D37 3.02945 0.00048 0.00064 -0.00970 -0.00899 3.02046 D38 -1.15682 0.00018 -0.00389 -0.01706 -0.02090 -1.17772 D39 0.94587 0.00058 0.00076 -0.00821 -0.00731 0.93856 D40 -0.98462 -0.00052 0.00524 -0.01003 -0.00490 -0.98952 D41 1.11229 -0.00082 0.00071 -0.01739 -0.01680 1.09549 D42 -3.06820 -0.00042 0.00536 -0.00854 -0.00322 -3.07142 D43 0.98045 0.00022 0.00138 -0.00147 -0.00011 0.98034 D44 3.07736 -0.00008 -0.00315 -0.00883 -0.01202 3.06534 D45 -1.10314 0.00032 0.00150 0.00003 0.00157 -1.10156 D46 1.18583 0.00050 0.01947 0.06472 0.08420 1.27003 D47 -3.01803 0.00039 0.01753 0.06075 0.07829 -2.93973 D48 -0.93716 0.00045 0.02016 0.06282 0.08299 -0.85416 D49 -1.10795 0.00035 0.00641 0.05395 0.06036 -1.04759 D50 0.97138 0.00023 0.00447 0.04998 0.05445 1.02583 D51 3.05225 0.00030 0.00710 0.05205 0.05915 3.11140 D52 -3.08052 -0.00014 0.01338 0.05070 0.06406 -3.01646 D53 -1.00120 -0.00025 0.01144 0.04673 0.05815 -0.94305 D54 1.07967 -0.00019 0.01406 0.04880 0.06285 1.14253 D55 1.06840 -0.00096 0.00476 0.00885 0.01348 1.08188 D56 -3.13682 -0.00068 0.00219 0.01353 0.01557 -3.12125 D57 -1.03395 -0.00092 0.00578 0.00857 0.01421 -1.01974 D58 -2.97576 0.00041 0.01053 0.03309 0.04384 -2.93192 D59 -0.89780 0.00070 0.00796 0.03777 0.04594 -0.85186 D60 1.20507 0.00046 0.01154 0.03281 0.04458 1.24965 D61 -1.00464 0.00000 0.00756 0.02849 0.03598 -0.96866 D62 1.07333 0.00029 0.00498 0.03317 0.03807 1.11140 D63 -3.10699 0.00005 0.00857 0.02822 0.03671 -3.07028 D64 -1.03317 0.00136 0.00705 0.13058 0.13754 -0.89563 D65 1.10724 0.00153 0.00393 0.13197 0.13574 1.24299 D66 -3.09654 0.00102 0.01011 0.12482 0.13483 -2.96172 D67 3.01167 0.00006 -0.00883 0.09655 0.08785 3.09952 D68 -1.13111 0.00023 -0.01196 0.09794 0.08605 -1.04505 D69 0.94829 -0.00028 -0.00578 0.09078 0.08514 1.03343 D70 1.02269 0.00009 -0.00900 0.09774 0.08876 1.11145 D71 -3.12009 0.00026 -0.01212 0.09913 0.08697 -3.03312 D72 -1.04069 -0.00025 -0.00595 0.09197 0.08605 -0.95464 Item Value Threshold Converged? Maximum Force 0.004747 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.413453 0.001800 NO RMS Displacement 0.102478 0.001200 NO Predicted change in Energy=-1.654581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174758 -0.020861 0.016236 2 7 0 0.190338 0.420525 1.363879 3 6 0 1.380268 -0.167952 1.985158 4 6 0 1.254019 -1.597526 2.572178 5 1 0 2.239400 -1.957968 2.889902 6 1 0 0.596740 -1.629394 3.444235 7 1 0 0.866956 -2.305425 1.837330 8 6 0 2.023686 0.752029 3.038359 9 1 0 1.433418 0.811704 3.958656 10 1 0 3.007338 0.357409 3.313063 11 1 0 2.157106 1.765331 2.647593 12 1 0 2.117000 -0.248568 1.176946 13 6 0 -0.784150 1.140821 2.200163 14 6 0 -1.643525 0.259497 3.134972 15 1 0 -1.026105 -0.274258 3.861133 16 1 0 -2.355046 0.867849 3.705958 17 1 0 -2.208637 -0.481240 2.560342 18 6 0 -1.694554 2.091434 1.405705 19 1 0 -1.105933 2.757104 0.766080 20 1 0 -2.428972 1.572424 0.783429 21 1 0 -2.251761 2.713510 2.112389 22 1 0 -0.195463 1.803089 2.846923 23 6 0 1.026592 -0.058198 -0.940926 24 1 0 0.665702 -0.140121 -1.971715 25 1 0 1.613033 0.862230 -0.850859 26 1 0 1.688990 -0.912328 -0.763529 27 6 0 -0.986638 -1.335353 -0.074719 28 1 0 -1.362783 -1.494780 -1.093530 29 1 0 -0.388260 -2.211631 0.188464 30 1 0 -1.844319 -1.305633 0.604362 31 1 0 -0.827865 0.755706 -0.385016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.464328 0.000000 3 C 2.513244 1.465683 0.000000 4 C 3.325675 2.581460 1.550553 0.000000 5 H 4.223564 3.490649 2.181932 1.096286 0.000000 6 H 3.864422 2.948764 2.208763 1.092480 1.764533 7 H 3.101739 2.848293 2.203210 1.091302 1.764153 8 C 3.816247 2.504984 1.539345 2.515973 2.722619 9 H 4.338441 2.903642 2.203915 2.785480 3.076187 10 H 4.597596 3.426192 2.164876 2.728517 2.475835 11 H 3.943617 2.706401 2.186294 3.482824 3.732083 12 H 2.579003 2.048086 1.096576 2.123934 2.423065 13 C 2.547626 1.472353 2.538468 3.433813 4.384072 14 C 3.458668 2.554555 3.263144 3.487267 4.478204 15 H 3.946166 2.863343 3.053066 2.934520 3.800223 16 H 4.376929 3.487752 4.241062 4.515405 5.455284 17 H 3.289542 2.828390 3.648182 3.638162 4.698337 18 C 2.949948 2.519226 3.859419 4.864480 5.837507 19 H 3.024308 2.738116 4.027815 5.272017 6.159040 20 H 2.865069 2.919688 4.356991 5.178091 6.220498 21 H 4.023006 3.432476 4.637957 5.575566 6.526696 22 H 3.367493 2.063915 2.666565 3.706841 4.480620 23 C 1.536489 2.498124 2.949425 3.842286 4.444691 24 H 2.161607 3.415623 4.020973 4.808026 5.423690 25 H 2.174374 2.669125 3.026293 4.230422 4.726430 26 H 2.208236 2.923752 2.864383 3.433022 3.839775 27 C 1.547679 2.556941 3.347860 3.477836 4.425376 28 H 2.194407 3.481298 4.331642 4.505067 5.390547 29 H 2.207877 2.940174 3.245370 2.959104 3.777130 30 H 2.187227 2.774224 3.687666 3.682010 4.725039 31 H 1.091150 2.051272 3.368490 4.314735 5.243780 6 7 8 9 10 6 H 0.000000 7 H 1.764136 0.000000 8 C 2.805723 3.482602 0.000000 9 H 2.631277 3.812794 1.094953 0.000000 10 H 3.126591 3.721519 1.094878 1.760795 0.000000 11 H 3.820149 4.346501 1.094203 1.775391 1.774257 12 H 3.059161 2.495872 2.115363 3.054402 2.392259 13 C 3.335965 3.838542 2.955956 2.849249 4.028357 14 C 2.946581 3.816439 3.701399 3.232795 4.655301 15 H 2.154953 3.435854 3.321362 2.690368 4.119229 16 H 3.875276 4.893131 4.430846 3.797298 5.400933 17 H 3.157478 3.648242 4.434187 4.109933 5.336320 18 C 4.821845 5.106858 4.276081 4.235501 5.362149 19 H 5.414145 5.537966 4.356385 4.519449 5.400431 20 H 5.146500 5.197265 5.058055 5.057551 6.117906 21 H 5.361771 5.915383 4.794192 4.539395 5.886505 22 H 3.572997 4.362098 2.462925 2.207271 3.544744 23 C 4.677934 3.576902 4.181552 4.992809 4.710892 24 H 5.617401 4.386100 5.266963 6.055135 5.801695 25 H 5.068419 4.221022 3.912390 4.813133 4.420087 26 H 4.405959 3.062830 4.163708 5.033551 4.468655 27 C 3.869959 2.834217 4.807335 5.170555 5.504030 28 H 4.944609 3.770786 5.795587 6.217973 6.476621 29 H 3.450981 2.074398 4.766830 5.164631 5.281398 30 H 3.758785 3.141784 5.011963 5.145674 5.800115 31 H 4.730894 4.145089 4.455430 4.897349 5.342585 11 12 13 14 15 11 H 0.000000 12 H 2.494033 0.000000 13 C 3.039934 3.375506 0.000000 14 C 4.117023 4.270075 1.545680 0.000000 15 H 3.970572 4.133356 2.195407 1.092433 0.000000 16 H 4.720713 5.257517 2.193092 1.096531 1.759139 17 H 4.910643 4.547423 2.188601 1.094643 1.770107 18 C 4.060039 4.478379 1.537421 2.519714 3.474543 19 H 3.895013 4.426078 2.184607 3.484063 4.332999 20 H 4.954235 4.912915 2.213336 2.805434 3.853639 21 H 4.541321 5.360507 2.152891 2.727235 3.672478 22 H 2.361301 3.513631 1.097019 2.136009 2.456412 23 C 4.181004 2.389689 3.818753 4.882971 5.226856 24 H 5.214695 3.468731 4.598635 5.618760 6.074727 25 H 3.653871 2.366400 3.890094 5.182210 5.519015 26 H 4.361737 2.095046 4.372106 5.260907 5.400591 27 C 5.187327 3.518570 3.368609 3.643784 4.076569 28 H 6.083909 4.337856 4.257889 4.586560 5.113874 29 H 5.323762 3.332723 3.929707 4.045253 4.201043 30 H 5.442152 4.139721 3.107358 2.982270 3.512800 31 H 4.373342 3.481454 2.614073 3.647169 4.373775 16 17 18 19 20 16 H 0.000000 17 H 1.775926 0.000000 18 C 2.687857 2.866377 0.000000 19 H 3.711126 3.862927 1.094857 0.000000 20 H 3.007170 2.724610 1.093604 1.776007 0.000000 21 H 2.440614 3.226290 1.094011 1.768437 1.760573 22 H 2.505278 3.058294 2.099410 2.463535 3.049554 23 C 5.821218 4.785870 4.187151 3.922685 4.192046 24 H 6.509754 5.377520 4.685895 4.362124 4.483373 25 H 6.042373 5.295882 4.188455 3.687522 4.417361 26 H 6.284869 5.140570 5.017623 4.859633 5.052196 27 C 4.584775 3.027596 3.799430 4.179639 3.357367 28 H 5.440744 3.885037 4.383740 4.647864 3.750663 29 H 5.071904 3.454538 4.658803 5.053417 4.340226 30 H 3.821618 2.153650 3.493514 4.132456 2.942294 31 H 4.368172 3.480187 2.396247 2.325498 2.143790 21 22 23 24 25 21 H 0.000000 22 H 2.365749 0.000000 23 C 5.268083 4.393815 0.000000 24 H 5.773621 5.266587 1.095207 0.000000 25 H 5.210059 4.222495 1.095085 1.777206 0.000000 26 H 6.078415 4.894898 1.095345 1.761572 1.778328 27 C 4.772554 4.360249 2.536639 2.785211 3.491426 28 H 5.364504 5.269321 2.792162 2.592500 3.803927 29 H 5.606348 4.818979 2.813291 3.173068 3.812346 30 H 4.312037 4.172764 3.490865 3.780845 4.332503 31 H 3.478148 3.455774 2.100116 2.356026 2.487236 26 27 28 29 30 26 H 0.000000 27 C 2.795066 0.000000 28 H 3.124335 1.097669 0.000000 29 H 2.628583 1.093245 1.762691 0.000000 30 H 3.809211 1.094372 1.774962 1.764628 0.000000 31 H 3.043053 2.119910 2.419259 3.054050 2.502231 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.265843 0.760446 -0.172227 2 7 0 -0.009307 0.027752 -0.341151 3 6 0 -0.042351 -1.433905 -0.237734 4 6 0 -0.122448 -2.053996 1.181169 5 1 0 -0.264432 -3.138457 1.106145 6 1 0 0.788585 -1.882113 1.759085 7 1 0 -0.960486 -1.652134 1.753130 8 6 0 1.094395 -2.116035 -1.020095 9 1 0 2.069006 -1.990505 -0.537084 10 1 0 0.900981 -3.192159 -1.077588 11 1 0 1.161416 -1.724236 -2.039547 12 1 0 -0.968026 -1.737302 -0.741277 13 6 0 1.280341 0.732673 -0.253308 14 6 0 1.930718 0.764598 1.148518 15 1 0 2.162653 -0.241604 1.505134 16 1 0 2.873910 1.323631 1.132677 17 1 0 1.263468 1.237249 1.876268 18 6 0 1.247343 2.153500 -0.839675 19 1 0 0.829311 2.152039 -1.851583 20 1 0 0.679700 2.862834 -0.230908 21 1 0 2.272771 2.529588 -0.902242 22 1 0 1.969553 0.183356 -0.906521 23 6 0 -2.423591 0.143804 -0.972334 24 1 0 -3.252412 0.858215 -1.018709 25 1 0 -2.101760 -0.080935 -1.994649 26 1 0 -2.815282 -0.773912 -0.520499 27 6 0 -1.699746 1.043820 1.286107 28 1 0 -2.547799 1.740124 1.315132 29 1 0 -2.010221 0.136133 1.810411 30 1 0 -0.875544 1.486895 1.853582 31 1 0 -1.103144 1.739600 -0.625430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2156267 1.2032003 0.8725925 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.0106677043 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.81D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963865 0.001788 0.018179 0.265763 Ang= 30.90 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.342620865 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -0.003294306 -0.001413467 -0.000487173 2 7 0.001510839 0.003090039 0.001007910 3 6 0.004056364 -0.000760361 0.001364594 4 6 -0.001398682 0.000970415 -0.000609922 5 1 0.000950307 0.000081863 0.000115636 6 1 -0.001251352 0.000012433 0.001469079 7 1 -0.000358085 -0.000650069 -0.000645660 8 6 -0.000999452 0.000281220 -0.001112811 9 1 -0.000400209 0.000088691 0.000708932 10 1 0.000446637 -0.000035579 -0.000120524 11 1 0.000263279 0.000760228 -0.000219006 12 1 0.000264438 0.000443367 0.001254593 13 6 0.000146260 -0.000367776 0.001175739 14 6 0.000384785 -0.001015146 -0.000805411 15 1 0.000773731 -0.001371137 -0.000038946 16 1 -0.000622924 0.000907114 -0.000453551 17 1 -0.001228831 -0.000263018 0.001169326 18 6 0.002521928 0.000465626 -0.000822385 19 1 0.000122137 -0.000027803 -0.000866047 20 1 -0.000920340 -0.001328389 -0.000444067 21 1 -0.000604354 0.000580010 0.000512651 22 1 0.000336622 -0.001022529 0.000685808 23 6 0.000156548 -0.000274547 -0.000369214 24 1 0.000099798 -0.000006518 -0.000526904 25 1 0.000421929 -0.000087481 -0.000845416 26 1 0.000192230 -0.000313711 -0.000233164 27 6 -0.000311907 -0.000406675 0.000685052 28 1 -0.000160143 0.000995996 -0.000201341 29 1 0.001074767 -0.000821450 0.000171347 30 1 -0.000676016 -0.000620253 -0.001343032 31 1 -0.001495998 0.002108907 -0.000176094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056364 RMS 0.001025001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007023112 RMS 0.001144105 Search for a local minimum. Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.62D-03 DEPred=-1.65D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 3.4422D+00 2.1255D+00 Trust test= 9.80D-01 RLast= 7.09D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00212 0.00230 0.00242 0.00253 Eigenvalues --- 0.00359 0.00413 0.00910 0.01241 0.01763 Eigenvalues --- 0.03516 0.04087 0.04170 0.05035 0.05071 Eigenvalues --- 0.05205 0.05231 0.05248 0.05318 0.05342 Eigenvalues --- 0.05395 0.05427 0.05487 0.05501 0.05529 Eigenvalues --- 0.05579 0.05629 0.05731 0.05996 0.06369 Eigenvalues --- 0.06528 0.13249 0.14536 0.15358 0.15547 Eigenvalues --- 0.15920 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16005 0.16017 0.16027 0.16048 Eigenvalues --- 0.16073 0.16100 0.16288 0.16951 0.17679 Eigenvalues --- 0.19193 0.19890 0.20934 0.21778 0.24440 Eigenvalues --- 0.26775 0.27501 0.27634 0.27778 0.28142 Eigenvalues --- 0.28581 0.30073 0.31414 0.31919 0.31980 Eigenvalues --- 0.32022 0.32067 0.32068 0.32117 0.32133 Eigenvalues --- 0.32156 0.32189 0.32199 0.32228 0.32264 Eigenvalues --- 0.32287 0.32403 0.32486 0.32592 0.32670 Eigenvalues --- 0.32746 0.32968 0.33236 0.34862 0.40862 Eigenvalues --- 0.43106 0.59816 RFO step: Lambda=-1.31357877D-03 EMin= 1.63777484D-03 Quartic linear search produced a step of 0.08593. Iteration 1 RMS(Cart)= 0.06587469 RMS(Int)= 0.00172590 Iteration 2 RMS(Cart)= 0.00264586 RMS(Int)= 0.00025824 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00025822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76718 0.00431 -0.00036 0.01057 0.01021 2.77739 R2 2.90354 0.00193 0.00015 0.00704 0.00719 2.91074 R3 2.92469 0.00079 0.00025 0.00375 0.00400 2.92869 R4 2.06197 0.00246 0.00001 0.00795 0.00796 2.06994 R5 2.76974 0.00174 -0.00006 0.00839 0.00834 2.77808 R6 2.78234 -0.00222 0.00029 -0.00248 -0.00219 2.78015 R7 2.93012 -0.00006 0.00059 0.00259 0.00318 2.93330 R8 2.90894 -0.00016 -0.00011 0.00066 0.00055 2.90949 R9 2.07223 -0.00078 0.00030 -0.00063 -0.00033 2.07190 R10 2.07168 0.00085 -0.00019 0.00176 0.00156 2.07324 R11 2.06449 0.00193 0.00003 0.00524 0.00527 2.06976 R12 2.06226 0.00099 -0.00015 0.00241 0.00226 2.06452 R13 2.06916 0.00082 -0.00002 0.00267 0.00265 2.07181 R14 2.06902 0.00039 0.00005 0.00190 0.00195 2.07097 R15 2.06774 0.00080 0.00010 0.00280 0.00290 2.07065 R16 2.92091 0.00129 0.00029 0.00462 0.00490 2.92582 R17 2.90530 -0.00002 -0.00020 0.00056 0.00037 2.90567 R18 2.07307 -0.00003 -0.00029 -0.00295 -0.00324 2.06982 R19 2.06440 0.00108 -0.00012 0.00243 0.00231 2.06671 R20 2.07214 0.00067 -0.00013 0.00166 0.00154 2.07368 R21 2.06857 0.00020 0.00010 0.00098 0.00108 2.06965 R22 2.06898 0.00056 0.00014 0.00173 0.00187 2.07085 R23 2.06661 0.00149 -0.00005 0.00462 0.00456 2.07118 R24 2.06738 0.00097 0.00011 0.00357 0.00368 2.07106 R25 2.06964 0.00046 0.00006 0.00194 0.00200 2.07164 R26 2.06941 0.00008 0.00020 0.00171 0.00190 2.07131 R27 2.06990 0.00033 -0.00010 0.00127 0.00117 2.07107 R28 2.07429 0.00010 -0.00003 -0.00011 -0.00014 2.07415 R29 2.06593 0.00128 -0.00022 0.00337 0.00315 2.06909 R30 2.06806 -0.00032 0.00006 -0.00037 -0.00031 2.06775 A1 1.96676 0.00120 -0.00247 -0.00756 -0.01016 1.95660 A2 2.02738 0.00195 0.00336 0.02317 0.02659 2.05398 A3 1.84745 -0.00123 -0.00136 -0.01142 -0.01284 1.83462 A4 1.93147 -0.00296 0.00141 -0.00652 -0.00510 1.92638 A5 1.82989 0.00059 -0.00019 0.00118 0.00088 1.83077 A6 1.84301 0.00039 -0.00116 -0.00085 -0.00194 1.84107 A7 2.06179 0.00702 -0.00174 0.01940 0.01576 2.07755 A8 2.10038 -0.00349 -0.00011 -0.02290 -0.02436 2.07602 A9 2.08632 -0.00359 -0.00079 -0.01380 -0.01603 2.07030 A10 2.05392 -0.00153 0.00261 -0.00003 0.00254 2.05646 A11 1.97078 -0.00103 -0.00056 -0.00608 -0.00664 1.96414 A12 1.83646 0.00120 -0.00167 0.00167 -0.00001 1.83645 A13 1.90289 0.00187 -0.00122 -0.00282 -0.00404 1.89884 A14 1.83999 0.00039 -0.00021 0.00567 0.00548 1.84547 A15 1.84148 -0.00079 0.00092 0.00331 0.00423 1.84571 A16 1.91736 -0.00058 -0.00087 -0.00896 -0.00982 1.90754 A17 1.95852 -0.00003 0.00037 0.00464 0.00498 1.96350 A18 1.95197 0.00014 0.00140 0.00513 0.00651 1.95848 A19 1.87532 0.00030 -0.00054 -0.00157 -0.00210 1.87322 A20 1.87620 0.00021 -0.00037 0.00035 0.00000 1.87620 A21 1.88094 -0.00002 -0.00006 0.00016 0.00005 1.88099 A22 1.96308 0.00012 -0.00037 -0.00109 -0.00145 1.96162 A23 1.90898 -0.00015 0.00022 0.00015 0.00037 1.90935 A24 1.93915 0.00016 0.00013 0.00157 0.00170 1.94085 A25 1.86825 0.00007 -0.00034 -0.00109 -0.00143 1.86682 A26 1.89170 -0.00008 0.00021 0.00136 0.00157 1.89326 A27 1.89002 -0.00014 0.00015 -0.00101 -0.00086 1.88916 A28 2.01812 0.00117 0.00301 0.01805 0.02114 2.03926 A29 1.98330 -0.00244 -0.00009 -0.01586 -0.01616 1.96715 A30 1.84942 -0.00002 -0.00305 -0.01579 -0.01885 1.83057 A31 1.91330 0.00101 0.00027 0.00584 0.00610 1.91940 A32 1.86086 -0.00071 0.00016 -0.00175 -0.00149 1.85937 A33 1.82260 0.00104 -0.00076 0.00848 0.00755 1.83014 A34 1.94590 -0.00014 -0.00028 -0.00009 -0.00040 1.94551 A35 1.93838 -0.00145 0.00027 -0.01028 -0.00998 1.92840 A36 1.93412 0.00231 0.00086 0.01739 0.01826 1.95238 A37 1.86677 0.00098 0.00015 0.00650 0.00665 1.87342 A38 1.88608 -0.00096 -0.00037 -0.00368 -0.00409 1.88199 A39 1.88998 -0.00080 -0.00069 -0.01046 -0.01109 1.87889 A40 1.93849 0.00045 -0.00147 -0.00387 -0.00534 1.93315 A41 1.98042 -0.00123 0.00095 -0.00303 -0.00209 1.97833 A42 1.89589 0.00042 0.00030 0.00478 0.00508 1.90096 A43 1.89354 0.00019 0.00020 -0.00060 -0.00042 1.89312 A44 1.88124 0.00001 0.00075 0.00671 0.00746 1.88870 A45 1.87065 0.00020 -0.00069 -0.00342 -0.00411 1.86653 A46 1.90762 0.00007 0.00095 0.00439 0.00533 1.91295 A47 1.92522 0.00124 -0.00188 -0.00293 -0.00479 1.92043 A48 1.97240 0.00001 0.00096 0.00449 0.00544 1.97783 A49 1.89309 -0.00069 0.00026 -0.00171 -0.00143 1.89166 A50 1.86855 -0.00027 -0.00019 -0.00349 -0.00371 1.86484 A51 1.89467 -0.00045 -0.00006 -0.00100 -0.00106 1.89361 A52 1.93656 -0.00164 -0.00040 -0.01495 -0.01532 1.92124 A53 1.96005 -0.00042 0.00125 0.00517 0.00634 1.96639 A54 1.93006 0.00197 0.00000 0.01211 0.01204 1.94210 A55 1.86982 0.00082 -0.00060 0.00004 -0.00055 1.86927 A56 1.88738 -0.00064 -0.00045 -0.00844 -0.00885 1.87853 A57 1.87690 -0.00010 0.00015 0.00577 0.00576 1.88267 D1 -0.80774 0.00014 -0.00917 -0.07506 -0.08428 -0.89202 D2 2.61500 0.00094 0.00678 -0.00451 0.00248 2.61748 D3 1.44655 -0.00118 -0.00636 -0.07015 -0.07662 1.36993 D4 -1.41390 -0.00038 0.00959 0.00039 0.01013 -1.40377 D5 -2.79810 -0.00045 -0.00681 -0.06602 -0.07306 -2.87117 D6 0.62463 0.00035 0.00914 0.00452 0.01369 0.63833 D7 -2.89023 0.00046 0.00482 0.04198 0.04679 -2.84345 D8 -0.81030 0.00041 0.00460 0.04083 0.04540 -0.76491 D9 1.31417 0.00074 0.00383 0.04053 0.04432 1.35849 D10 1.09010 -0.00066 0.00102 0.02214 0.02321 1.11331 D11 -3.11315 -0.00071 0.00080 0.02099 0.02182 -3.09133 D12 -0.98868 -0.00038 0.00003 0.02069 0.02074 -0.96794 D13 -0.88921 -0.00008 0.00183 0.02546 0.02729 -0.86192 D14 1.19072 -0.00013 0.00161 0.02430 0.02591 1.21662 D15 -2.96799 0.00020 0.00083 0.02400 0.02482 -2.94317 D16 2.96893 -0.00027 -0.00548 0.00990 0.00439 2.97332 D17 -1.22210 -0.00065 -0.00566 0.00309 -0.00265 -1.22475 D18 0.87458 0.00030 -0.00465 0.02229 0.01766 0.89225 D19 -1.04304 0.00038 -0.00473 0.01380 0.00912 -1.03393 D20 1.04911 0.00000 -0.00492 0.00699 0.00208 1.05119 D21 -3.13739 0.00095 -0.00391 0.02620 0.02239 -3.11500 D22 0.92793 -0.00010 -0.00490 0.01171 0.00678 0.93471 D23 3.02009 -0.00048 -0.00509 0.00490 -0.00026 3.01983 D24 -1.16641 0.00048 -0.00408 0.02410 0.02005 -1.14636 D25 -1.35289 -0.00011 0.01020 0.01665 0.02714 -1.32575 D26 2.68885 -0.00038 0.01007 0.02696 0.03732 2.72617 D27 0.68914 0.00037 0.01025 0.02503 0.03555 0.72469 D28 1.50988 -0.00091 -0.00557 -0.05488 -0.06073 1.44915 D29 -0.73156 -0.00117 -0.00571 -0.04457 -0.05055 -0.78211 D30 -2.73127 -0.00043 -0.00552 -0.04650 -0.05232 -2.78360 D31 1.60626 0.00022 -0.02005 -0.09411 -0.11353 1.49273 D32 -0.62889 0.00000 -0.02304 -0.10427 -0.12659 -0.75548 D33 -2.62001 0.00000 -0.02015 -0.09683 -0.11656 -2.73657 D34 -1.25026 -0.00066 -0.00383 -0.02785 -0.03224 -1.28250 D35 2.79778 -0.00089 -0.00682 -0.03802 -0.04530 2.75248 D36 0.80666 -0.00089 -0.00393 -0.03057 -0.03527 0.77139 D37 3.02046 0.00067 -0.00077 0.00091 0.00014 3.02060 D38 -1.17772 0.00063 -0.00180 -0.00411 -0.00591 -1.18363 D39 0.93856 0.00069 -0.00063 0.00312 0.00252 0.94108 D40 -0.98952 -0.00036 -0.00042 -0.01065 -0.01108 -1.00059 D41 1.09549 -0.00039 -0.00144 -0.01567 -0.01713 1.07836 D42 -3.07142 -0.00033 -0.00028 -0.00844 -0.00870 -3.08011 D43 0.98034 -0.00025 -0.00001 -0.00532 -0.00534 0.97500 D44 3.06534 -0.00028 -0.00103 -0.01034 -0.01139 3.05395 D45 -1.10156 -0.00022 0.00014 -0.00311 -0.00296 -1.10452 D46 1.27003 -0.00056 0.00724 0.04172 0.04897 1.31901 D47 -2.93973 -0.00049 0.00673 0.03977 0.04652 -2.89321 D48 -0.85416 -0.00066 0.00713 0.03959 0.04674 -0.80742 D49 -1.04759 0.00078 0.00519 0.04953 0.05470 -0.99289 D50 1.02583 0.00085 0.00468 0.04758 0.05225 1.07808 D51 3.11140 0.00068 0.00508 0.04740 0.05247 -3.11931 D52 -3.01646 -0.00011 0.00550 0.04265 0.04815 -2.96832 D53 -0.94305 -0.00004 0.00500 0.04070 0.04569 -0.89735 D54 1.14253 -0.00021 0.00540 0.04052 0.04592 1.18844 D55 1.08188 0.00033 0.00116 -0.06808 -0.06696 1.01492 D56 -3.12125 0.00050 0.00134 -0.06678 -0.06548 3.09646 D57 -1.01974 0.00008 0.00122 -0.07518 -0.07404 -1.09378 D58 -2.93192 -0.00116 0.00377 -0.06934 -0.06547 -2.99739 D59 -0.85186 -0.00099 0.00395 -0.06804 -0.06399 -0.91585 D60 1.24965 -0.00141 0.00383 -0.07645 -0.07255 1.17709 D61 -0.96866 0.00017 0.00309 -0.05763 -0.05457 -1.02322 D62 1.11140 0.00034 0.00327 -0.05633 -0.05308 1.05832 D63 -3.07028 -0.00009 0.00315 -0.06474 -0.06164 -3.13192 D64 -0.89563 0.00081 0.01182 0.05046 0.06226 -0.83337 D65 1.24299 0.00050 0.01166 0.04452 0.05617 1.29915 D66 -2.96172 0.00026 0.01159 0.04158 0.05315 -2.90857 D67 3.09952 0.00037 0.00755 0.03379 0.04140 3.14091 D68 -1.04505 0.00006 0.00739 0.02784 0.03530 -1.00975 D69 1.03343 -0.00017 0.00732 0.02491 0.03228 1.06571 D70 1.11145 0.00022 0.00763 0.02896 0.03654 1.14799 D71 -3.03312 -0.00009 0.00747 0.02301 0.03044 -3.00268 D72 -0.95464 -0.00033 0.00739 0.02007 0.02742 -0.92721 Item Value Threshold Converged? Maximum Force 0.007023 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.252815 0.001800 NO RMS Displacement 0.065865 0.001200 NO Predicted change in Energy=-8.140215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193002 -0.042148 0.026688 2 7 0 0.214589 0.435426 1.355559 3 6 0 1.396471 -0.159651 1.996042 4 6 0 1.248893 -1.574700 2.616761 5 1 0 2.233723 -1.932324 2.942139 6 1 0 0.593250 -1.581263 3.494088 7 1 0 0.855749 -2.300632 1.901213 8 6 0 2.036091 0.775219 3.038819 9 1 0 1.460737 0.816769 3.971148 10 1 0 3.034921 0.404645 3.295784 11 1 0 2.138206 1.793826 2.648100 12 1 0 2.137260 -0.262385 1.194312 13 6 0 -0.776361 1.118660 2.201498 14 6 0 -1.688322 0.221480 3.073594 15 1 0 -1.102443 -0.408042 3.749264 16 1 0 -2.352765 0.836608 3.693511 17 1 0 -2.317280 -0.435801 2.463773 18 6 0 -1.629081 2.130203 1.417972 19 1 0 -0.995727 2.772979 0.796214 20 1 0 -2.381684 1.658629 0.775739 21 1 0 -2.168978 2.765901 2.128974 22 1 0 -0.183984 1.726986 2.893391 23 6 0 0.977004 -0.036951 -0.975095 24 1 0 0.586165 -0.099348 -1.997421 25 1 0 1.548787 0.893316 -0.879776 26 1 0 1.663135 -0.881642 -0.845244 27 6 0 -0.963730 -1.384472 -0.050860 28 1 0 -1.353755 -1.536983 -1.065420 29 1 0 -0.332559 -2.247625 0.184572 30 1 0 -1.815132 -1.393702 0.636396 31 1 0 -0.888362 0.716451 -0.348577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469730 0.000000 3 C 2.533493 1.470095 0.000000 4 C 3.337103 2.588633 1.552235 0.000000 5 H 4.238115 3.492904 2.176801 1.097113 0.000000 6 H 3.874265 2.963735 2.215916 1.095268 1.766081 7 H 3.116805 2.862663 2.210242 1.092496 1.765783 8 C 3.835346 2.503336 1.539636 2.513948 2.716468 9 H 4.362495 2.922262 2.204217 2.756514 3.035438 10 H 4.615853 3.423404 2.166167 2.751141 2.495678 11 H 3.959436 2.686301 2.188932 3.484082 3.738954 12 H 2.615716 2.051731 1.096400 2.129490 2.419277 13 C 2.533295 1.471192 2.529326 3.395333 4.349443 14 C 3.404280 2.572642 3.289730 3.473066 4.476448 15 H 3.849485 2.859342 3.062687 2.858747 3.755647 16 H 4.345387 3.495465 4.234466 4.466065 5.409937 17 H 3.256824 2.897851 3.753262 3.746744 4.814566 18 C 2.952475 2.505052 3.838171 4.842121 5.809343 19 H 3.026794 2.691076 3.970204 5.220635 6.097067 20 H 2.871245 2.927977 4.366890 5.198545 6.236202 21 H 4.026069 3.422087 4.613995 5.546224 6.489864 22 H 3.368665 2.047417 2.619632 3.609819 4.386141 23 C 1.540295 2.497271 3.003109 3.916634 4.529515 24 H 2.169652 3.415630 4.075289 4.889432 5.520282 25 H 2.174993 2.643192 3.066311 4.290315 4.802126 26 H 2.215910 2.945587 2.943686 3.554912 3.971621 27 C 1.549796 2.584275 3.355672 3.471035 4.413829 28 H 2.185081 3.494458 4.339738 4.509285 5.393220 29 H 2.215520 2.978144 3.260460 2.978148 3.780132 30 H 2.197669 2.825362 3.699447 3.652787 4.690393 31 H 1.095364 2.049282 3.388990 4.313985 5.252832 6 7 8 9 10 6 H 0.000000 7 H 1.767384 0.000000 8 C 2.800369 3.485429 0.000000 9 H 2.594355 3.790624 1.096356 0.000000 10 H 3.153556 3.743280 1.095910 1.761823 0.000000 11 H 3.807073 4.355126 1.095741 1.778781 1.775786 12 H 3.067959 2.509269 2.118740 3.055008 2.380527 13 C 3.291839 3.800725 2.954478 2.868345 4.029038 14 C 2.938072 3.769326 3.765512 3.328144 4.732012 15 H 2.077724 3.291155 3.428590 2.849436 4.240741 16 H 3.816395 4.832098 4.437842 3.823646 5.419588 17 H 3.293147 3.723195 4.555117 4.256116 5.481300 18 C 4.798332 5.102960 4.230438 4.217913 5.315698 19 H 5.363096 5.512760 4.267580 4.465555 5.301225 20 H 5.170740 5.236737 5.041694 5.067896 6.104319 21 H 5.328346 5.905134 4.740594 4.513043 5.832456 22 H 3.451006 4.276350 2.419863 2.166832 3.503121 23 C 4.744023 3.662254 4.229987 5.042634 4.761349 24 H 5.687951 4.485274 5.313273 6.101473 5.853925 25 H 5.115395 4.291329 3.950543 4.852327 4.459001 26 H 4.523707 3.195064 4.239130 5.111086 4.548015 27 C 3.876798 2.821426 4.817603 5.186526 5.512728 28 H 4.958013 3.777033 5.803629 6.231254 6.484635 29 H 3.500579 2.088479 4.784853 5.190817 5.296613 30 H 3.741909 3.091260 5.030682 5.170886 5.816305 31 H 4.716009 4.148045 4.475525 4.918166 5.363837 11 12 13 14 15 11 H 0.000000 12 H 2.518233 0.000000 13 C 3.024897 3.378001 0.000000 14 C 4.158801 4.289627 1.548275 0.000000 15 H 4.069716 4.128519 2.198347 1.093656 0.000000 16 H 4.709349 5.254912 2.188768 1.097345 1.765097 17 H 4.985636 4.635141 2.204443 1.095212 1.768923 18 C 3.977287 4.467642 1.537617 2.527413 3.486396 19 H 3.769584 4.380357 2.181678 3.489455 4.341750 20 H 4.894223 4.928118 2.213915 2.797550 3.840500 21 H 4.445926 5.346755 2.158251 2.756341 3.719779 22 H 2.336065 3.497519 1.095302 2.135897 2.476779 23 C 4.222283 2.470494 3.807948 4.854135 5.175073 24 H 5.251077 3.552413 4.579405 5.566994 5.997590 25 H 3.688392 2.446178 3.866696 5.153578 5.490953 26 H 4.425751 2.183590 4.385771 5.273181 5.383514 27 C 5.196919 3.525006 3.372520 3.586966 3.926016 28 H 6.089196 4.349503 4.249538 4.509497 4.951651 29 H 5.339192 3.325772 3.949282 4.034975 4.084583 30 H 5.462249 4.148801 3.136965 2.926572 3.342065 31 H 4.393281 3.534546 2.584028 3.549111 4.254717 16 17 18 19 20 16 H 0.000000 17 H 1.769899 0.000000 18 C 2.715729 2.855118 0.000000 19 H 3.739708 3.850134 1.095847 0.000000 20 H 3.031493 2.690770 1.096019 1.778503 0.000000 21 H 2.490728 3.222574 1.095958 1.775617 1.761403 22 H 2.477212 3.068090 2.104222 2.480157 3.052705 23 C 5.800548 4.778828 4.149097 3.863278 4.149843 24 H 6.473024 5.333427 4.641458 4.307789 4.425949 25 H 6.011678 5.281320 4.111980 3.580032 4.333017 26 H 6.299217 5.195390 5.003204 4.808346 5.043919 27 C 4.569785 3.009228 3.866924 4.242990 3.457502 28 H 5.411042 3.820495 4.437487 4.708465 3.828634 29 H 5.089831 3.523717 4.729442 5.101016 4.450529 30 H 3.822209 2.123448 3.614330 4.249494 3.107590 31 H 4.300860 3.358393 2.380768 2.356137 2.093274 21 22 23 24 25 21 H 0.000000 22 H 2.367252 0.000000 23 C 5.233396 4.407329 0.000000 24 H 5.729538 5.277184 1.096266 0.000000 25 H 5.136237 4.234889 1.096092 1.777964 0.000000 26 H 6.069237 4.918758 1.095965 1.760500 1.778973 27 C 4.840444 4.354054 2.537020 2.800503 3.491154 28 H 5.420660 5.262513 2.773210 2.588187 3.790193 29 H 5.682304 4.812204 2.819018 3.196911 3.812848 30 H 4.433429 4.182507 3.497670 3.791909 4.341103 31 H 3.460995 3.468096 2.107067 2.357636 2.500630 26 27 28 29 30 26 H 0.000000 27 C 2.790037 0.000000 28 H 3.095089 1.097593 0.000000 29 H 2.628541 1.094914 1.763613 0.000000 30 H 3.815207 1.094208 1.769061 1.769562 0.000000 31 H 3.051347 2.123251 2.410066 3.062501 2.506356 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.473423 -0.000861 -0.158412 2 7 0 -0.018516 0.008411 -0.366416 3 6 0 0.727599 -1.252473 -0.245330 4 6 0 0.996210 -1.801303 1.181578 5 1 0 1.447660 -2.798472 1.107393 6 1 0 1.688889 -1.171059 1.749558 7 1 0 0.078413 -1.898890 1.766105 8 6 0 2.054320 -1.230413 -1.026231 9 1 0 2.826879 -0.639364 -0.520455 10 1 0 2.440890 -2.251948 -1.115941 11 1 0 1.913583 -0.827107 -2.035283 12 1 0 0.103095 -2.005207 -0.740789 13 6 0 0.713162 1.276717 -0.223399 14 6 0 1.161589 1.667737 1.205996 15 1 0 1.804257 0.900958 1.647709 16 1 0 1.734798 2.603263 1.186296 17 1 0 0.307383 1.815654 1.875281 18 6 0 -0.011904 2.458524 -0.888136 19 1 0 -0.334632 2.195723 -1.901873 20 1 0 -0.885746 2.804694 -0.324375 21 1 0 0.679583 3.305954 -0.957642 22 1 0 1.627609 1.141786 -0.810996 23 6 0 -2.172986 -1.081426 -1.004285 24 1 0 -3.246314 -0.865869 -1.061746 25 1 0 -1.765858 -1.083576 -2.021959 26 1 0 -2.073471 -2.090304 -0.587868 27 6 0 -1.991811 -0.039088 1.301616 28 1 0 -3.076108 0.130127 1.321054 29 1 0 -1.807357 -1.001640 1.789782 30 1 0 -1.523679 0.740917 1.909676 31 1 0 -1.826797 0.951000 -0.569398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115907 1.1893103 0.8790720 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.2421813675 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.90D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962614 -0.000908 0.005121 -0.270825 Ang= -31.43 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.343272480 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.000627277 0.000334726 -0.001371004 2 7 -0.001077387 -0.000673776 0.000791183 3 6 0.000633665 -0.001841295 -0.000107866 4 6 -0.000396504 0.000708833 -0.000323385 5 1 0.000308290 -0.000412651 0.000155362 6 1 0.000250249 0.000482268 -0.000278098 7 1 -0.000060261 0.000010687 -0.000262437 8 6 -0.000053178 0.000792140 -0.000680771 9 1 0.000155974 0.000199649 -0.000168854 10 1 -0.000152613 0.000110514 -0.000223154 11 1 0.000244046 -0.000315433 0.000025190 12 1 0.000103918 0.000066221 0.000008736 13 6 0.000486978 -0.000170283 0.000515233 14 6 0.000372974 -0.000502411 -0.000306755 15 1 -0.000505237 -0.000052722 -0.000241441 16 1 -0.000007048 0.000592528 -0.000236999 17 1 -0.000311789 0.000303102 0.000053883 18 6 0.000071996 0.000929089 0.000099059 19 1 -0.000511319 -0.000011405 0.000018246 20 1 0.000043375 -0.000440364 0.000435047 21 1 0.000098702 0.000257829 -0.000321041 22 1 -0.000928945 -0.000140950 0.001386079 23 6 0.000173406 0.000602598 0.000108493 24 1 0.000026998 -0.000069710 0.000190237 25 1 -0.000025070 -0.000660425 -0.000862919 26 1 -0.000100969 -0.000194075 0.000931582 27 6 0.000251523 0.000103701 0.000759957 28 1 0.000098270 0.000513884 -0.000286212 29 1 0.000597774 0.000348194 0.000120261 30 1 0.000216095 -0.000378707 -0.000512891 31 1 0.000623365 -0.000491757 0.000585278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841295 RMS 0.000500393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234957 RMS 0.000610174 Search for a local minimum. Step number 17 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -6.52D-04 DEPred=-8.14D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 3.5747D+00 1.2409D+00 Trust test= 8.00D-01 RLast= 4.14D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00227 0.00232 0.00247 0.00258 Eigenvalues --- 0.00377 0.00437 0.00935 0.01042 0.01670 Eigenvalues --- 0.03426 0.04038 0.04251 0.04960 0.05120 Eigenvalues --- 0.05140 0.05210 0.05239 0.05269 0.05334 Eigenvalues --- 0.05365 0.05452 0.05486 0.05533 0.05570 Eigenvalues --- 0.05582 0.05633 0.05676 0.06010 0.06392 Eigenvalues --- 0.06583 0.13570 0.14506 0.14743 0.15458 Eigenvalues --- 0.15711 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16009 0.16019 0.16027 0.16054 Eigenvalues --- 0.16060 0.16159 0.16226 0.16737 0.17641 Eigenvalues --- 0.18252 0.19949 0.20338 0.22557 0.24774 Eigenvalues --- 0.26716 0.27597 0.27692 0.27779 0.28111 Eigenvalues --- 0.28612 0.30145 0.31319 0.31962 0.31994 Eigenvalues --- 0.32013 0.32050 0.32068 0.32104 0.32120 Eigenvalues --- 0.32156 0.32184 0.32199 0.32259 0.32260 Eigenvalues --- 0.32314 0.32425 0.32469 0.32576 0.32693 Eigenvalues --- 0.32894 0.32940 0.33343 0.35645 0.40873 Eigenvalues --- 0.45291 0.61497 RFO step: Lambda=-8.51644024D-04 EMin= 1.76678280D-03 Quartic linear search produced a step of 0.15026. Iteration 1 RMS(Cart)= 0.06847631 RMS(Int)= 0.00180895 Iteration 2 RMS(Cart)= 0.00287349 RMS(Int)= 0.00005776 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00005767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77739 -0.00006 0.00153 0.00760 0.00913 2.78652 R2 2.91074 -0.00020 0.00108 0.00301 0.00409 2.91482 R3 2.92869 -0.00107 0.00060 -0.00124 -0.00064 2.92805 R4 2.06994 -0.00094 0.00120 -0.00026 0.00094 2.07088 R5 2.77808 0.00011 0.00125 0.00662 0.00787 2.78594 R6 2.78015 0.00197 -0.00033 0.00708 0.00675 2.78690 R7 2.93330 -0.00102 0.00048 -0.00166 -0.00118 2.93212 R8 2.90949 -0.00016 0.00008 0.00035 0.00043 2.90992 R9 2.07190 0.00006 -0.00005 0.00002 -0.00003 2.07186 R10 2.07324 0.00046 0.00023 0.00234 0.00258 2.07582 R11 2.06976 -0.00038 0.00079 0.00034 0.00113 2.07089 R12 2.06452 0.00018 0.00034 0.00106 0.00140 2.06592 R13 2.07181 -0.00023 0.00040 0.00160 0.00200 2.07381 R14 2.07097 -0.00023 0.00029 0.00059 0.00089 2.07186 R15 2.07065 -0.00028 0.00044 -0.00006 0.00037 2.07102 R16 2.92582 -0.00035 0.00074 0.00119 0.00192 2.92774 R17 2.90567 0.00053 0.00006 0.00298 0.00304 2.90871 R18 2.06982 0.00030 -0.00049 -0.00229 -0.00278 2.06704 R19 2.06671 -0.00039 0.00035 -0.00004 0.00031 2.06701 R20 2.07368 0.00020 0.00023 0.00174 0.00197 2.07565 R21 2.06965 -0.00004 0.00016 0.00006 0.00022 2.06987 R22 2.07085 -0.00031 0.00028 -0.00046 -0.00018 2.07067 R23 2.07118 -0.00010 0.00069 0.00212 0.00281 2.07398 R24 2.07106 -0.00011 0.00055 0.00137 0.00192 2.07299 R25 2.07164 -0.00018 0.00030 0.00085 0.00115 2.07279 R26 2.07131 -0.00066 0.00029 -0.00168 -0.00139 2.06992 R27 2.07107 0.00020 0.00018 0.00129 0.00146 2.07254 R28 2.07415 0.00016 -0.00002 0.00063 0.00061 2.07476 R29 2.06909 0.00010 0.00047 0.00205 0.00252 2.07161 R30 2.06775 -0.00048 -0.00005 -0.00145 -0.00150 2.06625 A1 1.95660 0.00027 -0.00153 -0.00429 -0.00580 1.95080 A2 2.05398 0.00040 0.00400 0.00818 0.01207 2.06605 A3 1.83462 -0.00008 -0.00193 -0.00164 -0.00361 1.83101 A4 1.92638 -0.00137 -0.00077 -0.01578 -0.01650 1.90987 A5 1.83077 0.00053 0.00013 0.01054 0.01070 1.84147 A6 1.84107 0.00038 -0.00029 0.00548 0.00523 1.84630 A7 2.07755 -0.00323 0.00237 -0.00510 -0.00310 2.07445 A8 2.07602 0.00142 -0.00366 -0.00657 -0.01046 2.06556 A9 2.07030 0.00190 -0.00241 0.00617 0.00344 2.07374 A10 2.05646 -0.00045 0.00038 0.00345 0.00383 2.06030 A11 1.96414 -0.00058 -0.00100 -0.00820 -0.00920 1.95493 A12 1.83645 0.00026 0.00000 -0.00197 -0.00200 1.83445 A13 1.89884 0.00129 -0.00061 0.00421 0.00361 1.90245 A14 1.84547 -0.00002 0.00082 0.00332 0.00414 1.84961 A15 1.84571 -0.00056 0.00064 -0.00075 -0.00014 1.84557 A16 1.90754 0.00055 -0.00148 -0.00126 -0.00273 1.90481 A17 1.96350 -0.00070 0.00075 -0.00060 0.00015 1.96365 A18 1.95848 -0.00021 0.00098 -0.00068 0.00029 1.95877 A19 1.87322 0.00007 -0.00032 -0.00123 -0.00155 1.87167 A20 1.87620 -0.00009 0.00000 0.00107 0.00108 1.87728 A21 1.88099 0.00041 0.00001 0.00277 0.00277 1.88375 A22 1.96162 0.00034 -0.00022 -0.00117 -0.00138 1.96024 A23 1.90935 -0.00019 0.00006 0.00093 0.00099 1.91034 A24 1.94085 -0.00003 0.00026 -0.00059 -0.00034 1.94051 A25 1.86682 0.00004 -0.00021 0.00142 0.00120 1.86802 A26 1.89326 -0.00007 0.00024 0.00075 0.00099 1.89425 A27 1.88916 -0.00009 -0.00013 -0.00129 -0.00142 1.88774 A28 2.03926 0.00087 0.00318 0.01537 0.01858 2.05784 A29 1.96715 0.00011 -0.00243 -0.00795 -0.01043 1.95672 A30 1.83057 0.00022 -0.00283 0.00108 -0.00171 1.82886 A31 1.91940 -0.00120 0.00092 -0.00249 -0.00156 1.91784 A32 1.85937 -0.00026 -0.00022 -0.01081 -0.01101 1.84836 A33 1.83014 0.00028 0.00113 0.00358 0.00466 1.83480 A34 1.94551 0.00075 -0.00006 0.00342 0.00331 1.94881 A35 1.92840 -0.00102 -0.00150 -0.01327 -0.01474 1.91366 A36 1.95238 0.00009 0.00274 0.01001 0.01273 1.96511 A37 1.87342 0.00022 0.00100 0.00304 0.00404 1.87746 A38 1.88199 -0.00018 -0.00061 0.00309 0.00238 1.88437 A39 1.87889 0.00014 -0.00167 -0.00653 -0.00815 1.87074 A40 1.93315 0.00070 -0.00080 0.00114 0.00032 1.93347 A41 1.97833 -0.00100 -0.00031 -0.00804 -0.00836 1.96997 A42 1.90096 0.00051 0.00076 0.00685 0.00761 1.90857 A43 1.89312 0.00014 -0.00006 0.00008 0.00000 1.89312 A44 1.88870 -0.00046 0.00112 0.00218 0.00328 1.89198 A45 1.86653 0.00010 -0.00062 -0.00191 -0.00251 1.86402 A46 1.91295 -0.00004 0.00080 0.00329 0.00408 1.91703 A47 1.92043 0.00142 -0.00072 0.00636 0.00563 1.92606 A48 1.97783 -0.00145 0.00082 -0.00892 -0.00810 1.96973 A49 1.89166 -0.00048 -0.00022 0.00029 0.00005 1.89171 A50 1.86484 0.00058 -0.00056 -0.00026 -0.00082 1.86402 A51 1.89361 -0.00004 -0.00016 -0.00067 -0.00082 1.89279 A52 1.92124 -0.00078 -0.00230 -0.01027 -0.01258 1.90866 A53 1.96639 -0.00099 0.00095 -0.00445 -0.00355 1.96284 A54 1.94210 0.00100 0.00181 0.00859 0.01039 1.95249 A55 1.86927 0.00071 -0.00008 0.00244 0.00230 1.87156 A56 1.87853 -0.00002 -0.00133 -0.00048 -0.00177 1.87676 A57 1.88267 0.00012 0.00087 0.00435 0.00517 1.88784 D1 -0.89202 0.00095 -0.01266 0.01566 0.00308 -0.88894 D2 2.61748 0.00029 0.00037 0.03074 0.03112 2.64859 D3 1.36993 -0.00041 -0.01151 -0.00424 -0.01573 1.35420 D4 -1.40377 -0.00107 0.00152 0.01085 0.01231 -1.39145 D5 -2.87117 0.00025 -0.01098 0.00618 -0.00478 -2.87595 D6 0.63833 -0.00041 0.00206 0.02126 0.02326 0.66159 D7 -2.84345 -0.00059 0.00703 -0.02066 -0.01358 -2.85703 D8 -0.76491 -0.00034 0.00682 -0.01440 -0.00751 -0.77242 D9 1.35849 -0.00036 0.00666 -0.01681 -0.01010 1.34839 D10 1.11331 -0.00016 0.00349 -0.01396 -0.01054 1.10277 D11 -3.09133 0.00009 0.00328 -0.00770 -0.00447 -3.09580 D12 -0.96794 0.00007 0.00312 -0.01012 -0.00706 -0.97500 D13 -0.86192 -0.00026 0.00410 -0.01870 -0.01460 -0.87652 D14 1.21662 -0.00001 0.00389 -0.01243 -0.00853 1.20810 D15 -2.94317 -0.00003 0.00373 -0.01485 -0.01112 -2.95429 D16 2.97332 0.00047 0.00066 0.00435 0.00502 2.97834 D17 -1.22475 0.00019 -0.00040 -0.00253 -0.00289 -1.22764 D18 0.89225 0.00036 0.00265 0.00617 0.00888 0.90113 D19 -1.03393 -0.00013 0.00137 -0.01016 -0.00883 -1.04275 D20 1.05119 -0.00041 0.00031 -0.01704 -0.01673 1.03446 D21 -3.11500 -0.00024 0.00336 -0.00833 -0.00496 -3.11996 D22 0.93471 0.00006 0.00102 -0.00228 -0.00131 0.93340 D23 3.01983 -0.00023 -0.00004 -0.00916 -0.00922 3.01061 D24 -1.14636 -0.00005 0.00301 -0.00046 0.00255 -1.14381 D25 -1.32575 -0.00057 0.00408 -0.03104 -0.02686 -1.35261 D26 2.72617 -0.00146 0.00561 -0.03232 -0.02660 2.69957 D27 0.72469 -0.00066 0.00534 -0.02626 -0.02083 0.70386 D28 1.44915 0.00000 -0.00913 -0.04875 -0.05798 1.39117 D29 -0.78211 -0.00090 -0.00760 -0.05004 -0.05772 -0.83983 D30 -2.78360 -0.00010 -0.00786 -0.04398 -0.05195 -2.83554 D31 1.49273 -0.00128 -0.01706 -0.08213 -0.09912 1.39361 D32 -0.75548 -0.00045 -0.01902 -0.08515 -0.10403 -0.85951 D33 -2.73657 -0.00096 -0.01751 -0.08624 -0.10368 -2.84025 D34 -1.28250 -0.00085 -0.00484 -0.06474 -0.06971 -1.35220 D35 2.75248 -0.00003 -0.00681 -0.06776 -0.07462 2.67786 D36 0.77139 -0.00053 -0.00530 -0.06885 -0.07427 0.69712 D37 3.02060 0.00000 0.00002 -0.01712 -0.01710 3.00350 D38 -1.18363 0.00002 -0.00089 -0.01988 -0.02077 -1.20440 D39 0.94108 -0.00011 0.00038 -0.01720 -0.01682 0.92427 D40 -1.00059 0.00003 -0.00166 -0.02176 -0.02343 -1.02403 D41 1.07836 0.00004 -0.00257 -0.02452 -0.02710 1.05126 D42 -3.08011 -0.00009 -0.00131 -0.02184 -0.02315 -3.10326 D43 0.97500 -0.00005 -0.00080 -0.01909 -0.01990 0.95510 D44 3.05395 -0.00003 -0.00171 -0.02185 -0.02357 3.03038 D45 -1.10452 -0.00016 -0.00045 -0.01917 -0.01962 -1.12414 D46 1.31901 0.00005 0.00736 0.00297 0.01033 1.32934 D47 -2.89321 0.00019 0.00699 0.00463 0.01162 -2.88159 D48 -0.80742 -0.00007 0.00702 0.00326 0.01029 -0.79713 D49 -0.99289 0.00003 0.00822 0.00146 0.00968 -0.98321 D50 1.07808 0.00016 0.00785 0.00312 0.01097 1.08905 D51 -3.11931 -0.00009 0.00788 0.00175 0.00963 -3.10968 D52 -2.96832 -0.00025 0.00723 -0.00389 0.00335 -2.96497 D53 -0.89735 -0.00012 0.00687 -0.00223 0.00464 -0.89272 D54 1.18844 -0.00037 0.00690 -0.00360 0.00330 1.19174 D55 1.01492 0.00026 -0.01006 -0.03168 -0.04175 0.97317 D56 3.09646 0.00036 -0.00984 -0.03440 -0.04426 3.05220 D57 -1.09378 -0.00009 -0.01113 -0.04503 -0.05623 -1.15001 D58 -2.99739 0.00005 -0.00984 -0.03168 -0.04147 -3.03886 D59 -0.91585 0.00014 -0.00962 -0.03440 -0.04398 -0.95983 D60 1.17709 -0.00031 -0.01090 -0.04503 -0.05595 1.12114 D61 -1.02322 -0.00034 -0.00820 -0.03433 -0.04249 -1.06571 D62 1.05832 -0.00025 -0.00798 -0.03705 -0.04500 1.01332 D63 -3.13192 -0.00069 -0.00926 -0.04768 -0.05697 3.09430 D64 -0.83337 0.00010 0.00936 0.06091 0.07026 -0.76311 D65 1.29915 0.00009 0.00844 0.05608 0.06453 1.36368 D66 -2.90857 -0.00007 0.00799 0.05329 0.06125 -2.84732 D67 3.14091 -0.00013 0.00622 0.04870 0.05493 -3.08734 D68 -1.00975 -0.00014 0.00530 0.04387 0.04920 -0.96055 D69 1.06571 -0.00030 0.00485 0.04108 0.04593 1.11164 D70 1.14799 0.00058 0.00549 0.06048 0.06597 1.21395 D71 -3.00268 0.00057 0.00457 0.05565 0.06024 -2.94244 D72 -0.92721 0.00040 0.00412 0.05286 0.05696 -0.87025 Item Value Threshold Converged? Maximum Force 0.003235 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.251451 0.001800 NO RMS Displacement 0.068516 0.001200 NO Predicted change in Energy=-4.291487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205927 -0.052188 0.036368 2 7 0 0.213106 0.435969 1.363188 3 6 0 1.407836 -0.154293 1.993783 4 6 0 1.269158 -1.551389 2.654377 5 1 0 2.264496 -1.910910 2.948824 6 1 0 0.651447 -1.528138 3.559261 7 1 0 0.839859 -2.290429 1.972693 8 6 0 2.067872 0.810832 2.995814 9 1 0 1.514252 0.872547 3.941339 10 1 0 3.076085 0.453766 3.236767 11 1 0 2.153990 1.819546 2.576103 12 1 0 2.130454 -0.276483 1.178340 13 6 0 -0.795251 1.086376 2.220574 14 6 0 -1.770936 0.177675 3.009631 15 1 0 -1.235505 -0.539278 3.638700 16 1 0 -2.397910 0.793455 3.668546 17 1 0 -2.444887 -0.384903 2.354618 18 6 0 -1.584543 2.171175 1.465963 19 1 0 -0.913309 2.788762 0.858755 20 1 0 -2.361749 1.755854 0.811766 21 1 0 -2.092776 2.820481 2.189468 22 1 0 -0.214554 1.627448 2.973233 23 6 0 0.962719 -0.047374 -0.970319 24 1 0 0.573760 -0.129979 -1.992583 25 1 0 1.530137 0.886187 -0.890926 26 1 0 1.653484 -0.886790 -0.825181 27 6 0 -0.952914 -1.407093 -0.047613 28 1 0 -1.339442 -1.547076 -1.065661 29 1 0 -0.299825 -2.259761 0.171914 30 1 0 -1.805093 -1.445444 0.636402 31 1 0 -0.912215 0.700887 -0.330987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.474563 0.000000 3 C 2.538922 1.474259 0.000000 4 C 3.358191 2.594611 1.551610 0.000000 5 H 4.247380 3.497182 2.175240 1.098477 0.000000 6 H 3.914625 2.978690 2.215919 1.095867 1.766657 7 H 3.138909 2.863138 2.210457 1.093238 1.768179 8 C 3.830572 2.499229 1.539864 2.516865 2.729239 9 H 4.366113 2.920692 2.204246 2.755324 3.048866 10 H 4.611956 3.421588 2.167441 2.761306 2.516601 11 H 3.939904 2.674412 2.189038 3.486009 3.750658 12 H 2.610188 2.053772 1.096382 2.132112 2.413282 13 C 2.532663 1.474762 2.538560 3.377539 4.344666 14 C 3.367845 2.591122 3.353616 3.515400 4.544292 15 H 3.778105 2.868368 3.137071 2.875169 3.821951 16 H 4.325809 3.501411 4.264594 4.469253 5.437795 17 H 3.240050 2.953251 3.876449 3.904443 4.985987 18 C 2.981219 2.500610 3.826321 4.838742 5.803223 19 H 3.041003 2.656859 3.916322 5.179221 6.045969 20 H 2.918532 2.945513 4.388120 5.245623 6.278083 21 H 4.055646 3.418440 4.598028 5.534617 6.476766 22 H 3.383257 2.048112 2.601168 3.522510 4.320447 23 C 1.542458 2.498158 2.999243 3.936291 4.530681 24 H 2.174996 3.422216 4.072761 4.908993 5.517953 25 H 2.180444 2.649206 3.069055 4.310343 4.806944 26 H 2.212744 2.934849 2.922918 3.563246 3.957938 27 C 1.549456 2.597468 3.363026 3.501310 4.425403 28 H 2.175780 3.498883 4.341379 4.543511 5.407110 29 H 2.213723 2.991520 3.266237 3.020947 3.795875 30 H 2.204209 2.853254 3.719202 3.678921 4.703775 31 H 1.095862 2.051038 3.393895 4.329380 5.260241 6 7 8 9 10 6 H 0.000000 7 H 1.770250 0.000000 8 C 2.791865 3.488927 0.000000 9 H 2.579477 3.786131 1.097415 0.000000 10 H 3.148145 3.758882 1.096379 1.763837 0.000000 11 H 3.798845 4.356942 1.095937 1.780433 1.775413 12 H 3.069672 2.520439 2.118816 3.055182 2.380043 13 C 3.274248 3.760032 2.978992 2.888002 4.052170 14 C 3.013275 3.739388 3.890697 3.484736 4.860187 15 H 2.131839 3.185787 3.626071 3.105801 4.442689 16 H 3.834098 4.782197 4.516202 3.922458 5.501494 17 H 3.513606 3.816602 4.712314 4.446756 5.653554 18 C 4.802756 5.102981 4.187018 4.173302 5.273206 19 H 5.326989 5.487498 4.167334 4.366606 5.198308 20 H 5.235712 5.288711 5.028387 5.059431 6.094760 21 H 5.321426 5.896502 4.690402 4.458043 5.780596 22 H 3.324321 4.178831 2.424220 2.120347 3.503610 23 C 4.775631 3.702393 4.205722 5.027407 4.734663 24 H 5.725719 4.523469 5.291654 6.091059 5.826533 25 H 5.138601 4.332169 3.924485 4.832309 4.428859 26 H 4.542988 3.234238 4.201624 5.082752 4.507806 27 C 3.949451 2.841822 4.827710 5.214921 5.521122 28 H 5.035266 3.812286 5.802163 6.250455 6.481600 29 H 3.593648 2.131344 4.796763 5.225972 5.305970 30 H 3.818969 3.081467 5.065319 5.226254 5.847631 31 H 4.748433 4.162292 4.467730 4.916296 5.356909 11 12 13 14 15 11 H 0.000000 12 H 2.519451 0.000000 13 C 3.059732 3.391664 0.000000 14 C 4.276532 4.333674 1.549293 0.000000 15 H 4.264016 4.177572 2.201739 1.093817 0.000000 16 H 4.792294 5.277497 2.179666 1.098386 1.768687 17 H 5.104734 4.725371 2.214481 1.095329 1.770678 18 C 3.915697 4.458135 1.539224 2.528181 3.491300 19 H 3.646503 4.331553 2.183256 3.489924 4.348305 20 H 4.848592 4.944155 2.210624 2.769535 3.811511 21 H 4.380225 5.333783 2.166024 2.785798 3.758080 22 H 2.409276 3.513639 1.093830 2.127320 2.485938 23 C 4.181104 2.456183 3.815448 4.833583 5.130031 24 H 5.212549 3.535465 4.593952 5.533027 5.928938 25 H 3.644261 2.448273 3.889593 5.158819 5.495292 26 H 4.375328 2.148039 4.377934 5.250288 5.328532 27 C 5.191141 3.505482 3.374450 3.539405 3.797613 28 H 6.066355 4.323208 4.246240 4.446230 4.812221 29 H 5.333111 3.294320 3.954628 4.019689 3.981728 30 H 5.486067 4.141098 3.152696 2.875395 3.187375 31 H 4.370833 3.534283 2.583165 3.488679 4.171443 16 17 18 19 20 16 H 0.000000 17 H 1.765543 0.000000 18 C 2.722325 2.839619 0.000000 19 H 3.752362 3.828248 1.095751 0.000000 20 H 3.014750 2.640104 1.097504 1.779631 0.000000 21 H 2.527769 3.228892 1.096977 1.778468 1.761772 22 H 2.438452 3.067022 2.108168 2.511559 3.049406 23 C 5.789637 4.772936 4.164851 3.861173 4.180855 24 H 6.460026 5.298620 4.681359 4.342873 4.476378 25 H 6.018882 5.286780 4.111855 3.556909 4.336157 26 H 6.279379 5.211493 5.008524 4.788919 5.077919 27 C 4.554148 3.006920 3.936226 4.292816 3.567574 28 H 5.386201 3.777693 4.504952 4.762820 3.934361 29 H 5.094166 3.588952 4.791478 5.131831 4.559179 30 H 3.815495 2.118101 3.717089 4.332807 3.254064 31 H 4.267567 3.277270 2.417189 2.403062 2.126027 21 22 23 24 25 21 H 0.000000 22 H 2.359096 0.000000 23 C 5.248324 4.443266 0.000000 24 H 5.771064 5.326286 1.096875 0.000000 25 H 5.133792 4.304084 1.095355 1.777892 0.000000 26 H 6.071773 4.923303 1.096740 1.761077 1.778477 27 C 4.916930 4.345012 2.523861 2.782924 3.483655 28 H 5.498994 5.258864 2.749208 2.554935 3.766402 29 H 5.752743 4.792187 2.791661 3.159774 3.791487 30 H 4.548944 4.175316 3.492411 3.781660 4.346607 31 H 3.498442 3.501873 2.117550 2.378941 2.512558 26 27 28 29 30 26 H 0.000000 27 C 2.769231 0.000000 28 H 3.074315 1.097917 0.000000 29 H 2.587405 1.096248 1.766441 0.000000 30 H 3.796060 1.093414 1.767534 1.773328 0.000000 31 H 3.057410 2.127331 2.403250 3.064860 2.517898 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.464765 0.065169 -0.177791 2 7 0 -0.003525 0.003512 -0.365696 3 6 0 0.678982 -1.294621 -0.215783 4 6 0 0.934730 -1.822811 1.220567 5 1 0 1.316674 -2.851161 1.163421 6 1 0 1.681362 -1.228526 1.759353 7 1 0 0.022310 -1.842815 1.822448 8 6 0 1.995808 -1.349623 -1.012104 9 1 0 2.802844 -0.790428 -0.521886 10 1 0 2.330021 -2.390633 -1.093640 11 1 0 1.862837 -0.953236 -2.025156 12 1 0 0.013005 -2.024196 -0.691439 13 6 0 0.777904 1.241884 -0.190400 14 6 0 1.115618 1.687769 1.254399 15 1 0 1.638820 0.902347 1.807397 16 1 0 1.773198 2.567083 1.225290 17 1 0 0.225150 1.968390 1.827167 18 6 0 0.177583 2.421828 -0.975611 19 1 0 -0.117757 2.108212 -1.983128 20 1 0 -0.695561 2.864321 -0.479290 21 1 0 0.927586 3.217195 -1.066414 22 1 0 1.737905 1.036856 -0.672921 23 6 0 -2.195398 -1.000593 -1.020112 24 1 0 -3.261427 -0.752281 -1.091240 25 1 0 -1.780481 -1.035741 -2.033231 26 1 0 -2.132268 -2.004985 -0.584165 27 6 0 -2.022580 0.051028 1.267704 28 1 0 -3.098310 0.269435 1.244821 29 1 0 -1.899300 -0.923329 1.754726 30 1 0 -1.545958 0.808717 1.895631 31 1 0 -1.763265 1.030016 -0.603091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1938855 1.1864275 0.8807380 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.0977701598 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.99D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.008734 0.011291 0.020934 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.343851553 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.001915168 0.000720573 -0.000394817 2 7 -0.002828561 -0.003318595 0.000610241 3 6 -0.001322136 -0.000009030 -0.000173909 4 6 0.000333472 0.000626983 -0.000459914 5 1 -0.000532548 -0.000291233 0.000081206 6 1 0.000032445 0.000749361 -0.000463241 7 1 -0.000123540 0.000310666 -0.000052750 8 6 0.000417827 0.000301304 -0.000015607 9 1 0.000835392 0.000189142 -0.000642290 10 1 -0.000364556 0.000087404 0.000093849 11 1 -0.000169695 -0.000529684 0.000018623 12 1 -0.000546067 0.000020507 0.000312009 13 6 0.001876695 -0.000301671 -0.000520308 14 6 0.000117961 0.000113344 -0.000314767 15 1 -0.000419000 -0.000123700 -0.000312564 16 1 0.000379272 -0.000191814 -0.000046037 17 1 0.000312019 0.000349210 -0.000612458 18 6 -0.001179095 0.000154007 -0.000216316 19 1 -0.000425491 0.000015500 0.000523206 20 1 0.000661673 0.000186930 0.000388237 21 1 0.000342270 -0.000205791 -0.000573795 22 1 0.000143507 0.000174183 0.000882419 23 6 -0.000502811 0.000737655 0.000105108 24 1 -0.000114241 0.000090205 0.000684504 25 1 0.000057139 -0.000189008 -0.000626492 26 1 -0.000372446 0.000259376 0.000457470 27 6 0.000410149 0.000361044 0.000719410 28 1 0.000124197 -0.000188440 0.000071859 29 1 -0.000075236 0.000674926 0.000154298 30 1 0.000409997 -0.000356429 0.000094233 31 1 0.000606242 -0.000416925 0.000228591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318595 RMS 0.000680680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582414 RMS 0.000680477 Search for a local minimum. Step number 18 out of a maximum of 169 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 17 18 DE= -5.79D-04 DEPred=-4.29D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 3.5747D+00 1.0482D+00 Trust test= 1.35D+00 RLast= 3.49D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00106 0.00212 0.00233 0.00244 0.00257 Eigenvalues --- 0.00356 0.00482 0.00689 0.01132 0.01724 Eigenvalues --- 0.03150 0.04062 0.04253 0.05042 0.05059 Eigenvalues --- 0.05169 0.05206 0.05226 0.05283 0.05361 Eigenvalues --- 0.05387 0.05465 0.05510 0.05551 0.05573 Eigenvalues --- 0.05589 0.05615 0.05693 0.06032 0.06370 Eigenvalues --- 0.06656 0.13288 0.14139 0.15260 0.15584 Eigenvalues --- 0.15806 0.15994 0.15999 0.15999 0.16004 Eigenvalues --- 0.16006 0.16009 0.16018 0.16034 0.16044 Eigenvalues --- 0.16087 0.16151 0.16425 0.16663 0.17766 Eigenvalues --- 0.18647 0.20027 0.20432 0.22151 0.26324 Eigenvalues --- 0.27372 0.27629 0.27636 0.27765 0.28535 Eigenvalues --- 0.29217 0.29910 0.31623 0.31949 0.31975 Eigenvalues --- 0.32037 0.32067 0.32100 0.32119 0.32147 Eigenvalues --- 0.32171 0.32184 0.32210 0.32258 0.32296 Eigenvalues --- 0.32389 0.32416 0.32500 0.32616 0.32766 Eigenvalues --- 0.32851 0.32922 0.34765 0.37147 0.43035 Eigenvalues --- 0.46260 0.59887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-2.22509675D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70875 -0.70875 Iteration 1 RMS(Cart)= 0.20342642 RMS(Int)= 0.02512086 Iteration 2 RMS(Cart)= 0.07284147 RMS(Int)= 0.00182641 Iteration 3 RMS(Cart)= 0.00289337 RMS(Int)= 0.00049502 Iteration 4 RMS(Cart)= 0.00000493 RMS(Int)= 0.00049501 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78652 -0.00258 0.00647 0.00672 0.01319 2.79971 R2 2.91482 -0.00113 0.00290 0.00435 0.00725 2.92207 R3 2.92805 -0.00087 -0.00046 -0.00603 -0.00649 2.92156 R4 2.07088 -0.00076 0.00067 -0.00201 -0.00135 2.06953 R5 2.78594 -0.00231 0.00558 -0.00105 0.00453 2.79047 R6 2.78690 -0.00163 0.00478 -0.00014 0.00464 2.79154 R7 2.93212 -0.00162 -0.00084 -0.00690 -0.00773 2.92438 R8 2.90992 -0.00002 0.00030 0.00062 0.00092 2.91085 R9 2.07186 -0.00059 -0.00002 -0.00419 -0.00422 2.06764 R10 2.07582 -0.00036 0.00183 0.00360 0.00543 2.08125 R11 2.07089 -0.00038 0.00080 0.00022 0.00102 2.07191 R12 2.06592 -0.00013 0.00099 0.00261 0.00361 2.06953 R13 2.07381 -0.00098 0.00142 0.00257 0.00399 2.07780 R14 2.07186 -0.00034 0.00063 0.00139 0.00201 2.07387 R15 2.07102 -0.00050 0.00026 -0.00006 0.00020 2.07122 R16 2.92774 -0.00101 0.00136 -0.00268 -0.00131 2.92643 R17 2.90871 0.00036 0.00215 0.00810 0.01025 2.91896 R18 2.06704 0.00077 -0.00197 -0.00136 -0.00333 2.06371 R19 2.06701 -0.00030 0.00022 0.00012 0.00033 2.06735 R20 2.07565 -0.00035 0.00139 0.00349 0.00488 2.08053 R21 2.06987 -0.00002 0.00016 0.00163 0.00179 2.07166 R22 2.07067 -0.00054 -0.00013 -0.00113 -0.00126 2.06941 R23 2.07398 -0.00077 0.00199 0.00303 0.00502 2.07900 R24 2.07299 -0.00066 0.00136 0.00163 0.00299 2.07598 R25 2.07279 -0.00060 0.00082 0.00096 0.00177 2.07457 R26 2.06992 -0.00019 -0.00099 -0.00253 -0.00352 2.06640 R27 2.07254 -0.00037 0.00104 0.00126 0.00229 2.07483 R28 2.07476 -0.00009 0.00043 0.00175 0.00219 2.07695 R29 2.07161 -0.00054 0.00179 0.00373 0.00552 2.07713 R30 2.06625 -0.00024 -0.00106 -0.00130 -0.00236 2.06389 A1 1.95080 0.00116 -0.00411 0.01230 0.00811 1.95891 A2 2.06605 -0.00199 0.00856 0.00258 0.01089 2.07694 A3 1.83101 0.00037 -0.00256 -0.01209 -0.01486 1.81615 A4 1.90987 0.00044 -0.01170 -0.02714 -0.03868 1.87120 A5 1.84147 -0.00065 0.00759 0.01532 0.02313 1.86461 A6 1.84630 0.00075 0.00371 0.01231 0.01630 1.86260 A7 2.07445 -0.00177 -0.00220 -0.00798 -0.01358 2.06087 A8 2.06556 0.00135 -0.00741 -0.02651 -0.03658 2.02898 A9 2.07374 0.00038 0.00244 -0.00741 -0.00859 2.06515 A10 2.06030 -0.00169 0.00272 0.00683 0.00967 2.06996 A11 1.95493 0.00092 -0.00652 -0.02887 -0.03545 1.91948 A12 1.83445 0.00014 -0.00141 -0.00620 -0.00787 1.82658 A13 1.90245 0.00086 0.00256 0.01476 0.01730 1.91976 A14 1.84961 0.00053 0.00293 0.01320 0.01603 1.86564 A15 1.84557 -0.00078 -0.00010 0.00148 0.00091 1.84648 A16 1.90481 0.00103 -0.00194 0.00397 0.00203 1.90683 A17 1.96365 -0.00127 0.00010 -0.00582 -0.00572 1.95793 A18 1.95877 -0.00028 0.00021 -0.00237 -0.00216 1.95661 A19 1.87167 0.00015 -0.00110 -0.00351 -0.00461 1.86706 A20 1.87728 -0.00012 0.00076 0.00351 0.00428 1.88155 A21 1.88375 0.00054 0.00196 0.00452 0.00648 1.89023 A22 1.96024 0.00074 -0.00098 -0.00026 -0.00127 1.95897 A23 1.91034 0.00005 0.00070 0.01009 0.01079 1.92113 A24 1.94051 -0.00048 -0.00024 -0.00906 -0.00931 1.93121 A25 1.86802 -0.00035 0.00085 -0.00066 0.00018 1.86820 A26 1.89425 -0.00011 0.00070 -0.00104 -0.00037 1.89388 A27 1.88774 0.00014 -0.00101 0.00125 0.00028 1.88801 A28 2.05784 -0.00112 0.01317 0.02980 0.04308 2.10092 A29 1.95672 0.00113 -0.00739 -0.02060 -0.02802 1.92870 A30 1.82886 0.00024 -0.00121 -0.00181 -0.00269 1.82617 A31 1.91784 -0.00057 -0.00111 -0.00407 -0.00505 1.91279 A32 1.84836 0.00057 -0.00780 -0.01936 -0.02709 1.82127 A33 1.83480 -0.00012 0.00330 0.01520 0.01836 1.85316 A34 1.94881 0.00065 0.00234 0.01103 0.01301 1.96182 A35 1.91366 0.00009 -0.01045 -0.02891 -0.03921 1.87445 A36 1.96511 -0.00123 0.00902 0.01595 0.02466 1.98977 A37 1.87746 -0.00015 0.00286 0.00510 0.00805 1.88550 A38 1.88437 0.00018 0.00168 0.00729 0.00830 1.89267 A39 1.87074 0.00049 -0.00578 -0.01128 -0.01688 1.85386 A40 1.93347 0.00021 0.00023 -0.00177 -0.00172 1.93175 A41 1.96997 -0.00020 -0.00592 -0.01499 -0.02091 1.94907 A42 1.90857 0.00025 0.00539 0.01940 0.02479 1.93336 A43 1.89312 0.00002 0.00000 0.00012 -0.00002 1.89310 A44 1.89198 -0.00034 0.00232 0.00230 0.00445 1.89643 A45 1.86402 0.00003 -0.00178 -0.00467 -0.00629 1.85773 A46 1.91703 -0.00057 0.00289 0.00350 0.00625 1.92328 A47 1.92606 0.00102 0.00399 0.01804 0.02199 1.94805 A48 1.96973 -0.00074 -0.00574 -0.01751 -0.02320 1.94653 A49 1.89171 -0.00021 0.00004 -0.00196 -0.00215 1.88956 A50 1.86402 0.00054 -0.00058 -0.00325 -0.00387 1.86014 A51 1.89279 -0.00004 -0.00058 0.00088 0.00044 1.89323 A52 1.90866 0.00037 -0.00892 -0.01393 -0.02295 1.88571 A53 1.96284 -0.00076 -0.00252 -0.01324 -0.01593 1.94691 A54 1.95249 0.00038 0.00736 0.01732 0.02480 1.97729 A55 1.87156 0.00013 0.00163 0.00442 0.00563 1.87720 A56 1.87676 -0.00004 -0.00126 0.00160 0.00054 1.87730 A57 1.88784 -0.00008 0.00367 0.00406 0.00776 1.89559 D1 -0.88894 -0.00057 0.00218 -0.13918 -0.13634 -1.02528 D2 2.64859 -0.00056 0.02205 -0.02358 -0.00209 2.64651 D3 1.35420 -0.00063 -0.01115 -0.16440 -0.17498 1.17922 D4 -1.39145 -0.00061 0.00873 -0.04879 -0.04073 -1.43218 D5 -2.87595 -0.00056 -0.00339 -0.15622 -0.15899 -3.03494 D6 0.66159 -0.00054 0.01649 -0.04061 -0.02473 0.63685 D7 -2.85703 -0.00084 -0.00963 0.00668 -0.00294 -2.85997 D8 -0.77242 -0.00082 -0.00532 0.01771 0.01254 -0.75988 D9 1.34839 -0.00065 -0.00716 0.01972 0.01256 1.36094 D10 1.10277 0.00052 -0.00747 0.01640 0.00873 1.11149 D11 -3.09580 0.00054 -0.00317 0.02743 0.02420 -3.07160 D12 -0.97500 0.00071 -0.00500 0.02944 0.02423 -0.95077 D13 -0.87652 -0.00021 -0.01035 0.00682 -0.00346 -0.87998 D14 1.20810 -0.00020 -0.00604 0.01785 0.01201 1.22011 D15 -2.95429 -0.00002 -0.00788 0.01986 0.01204 -2.94225 D16 2.97834 0.00000 0.00356 -0.03040 -0.02696 2.95138 D17 -1.22764 -0.00006 -0.00205 -0.04252 -0.04440 -1.27204 D18 0.90113 -0.00043 0.00630 -0.03411 -0.02772 0.87341 D19 -1.04275 0.00032 -0.00626 -0.03715 -0.04353 -1.08628 D20 1.03446 0.00025 -0.01186 -0.04926 -0.06097 0.97349 D21 -3.11996 -0.00012 -0.00352 -0.04085 -0.04429 3.11893 D22 0.93340 0.00014 -0.00093 -0.02569 -0.02685 0.90654 D23 3.01061 0.00008 -0.00653 -0.03781 -0.04430 2.96631 D24 -1.14381 -0.00029 0.00181 -0.02939 -0.02762 -1.17143 D25 -1.35261 -0.00062 -0.01904 -0.08571 -0.10427 -1.45688 D26 2.69957 -0.00123 -0.01886 -0.08508 -0.10339 2.59618 D27 0.70386 -0.00083 -0.01476 -0.06948 -0.08393 0.61993 D28 1.39117 -0.00042 -0.04109 -0.20622 -0.24773 1.14344 D29 -0.83983 -0.00103 -0.04091 -0.20559 -0.24685 -1.08668 D30 -2.83554 -0.00063 -0.03682 -0.19000 -0.22740 -3.06294 D31 1.39361 -0.00127 -0.07025 -0.27722 -0.34728 1.04633 D32 -0.85951 -0.00050 -0.07373 -0.27876 -0.35196 -1.21147 D33 -2.84025 -0.00102 -0.07348 -0.28605 -0.35910 3.08383 D34 -1.35220 -0.00076 -0.04941 -0.16153 -0.21151 -1.56371 D35 2.67786 0.00001 -0.05289 -0.16307 -0.21620 2.46166 D36 0.69712 -0.00050 -0.05264 -0.17036 -0.22334 0.47378 D37 3.00350 -0.00029 -0.01212 -0.06184 -0.07394 2.92956 D38 -1.20440 -0.00022 -0.01472 -0.06722 -0.08191 -1.28631 D39 0.92427 -0.00065 -0.01192 -0.06736 -0.07926 0.84500 D40 -1.02403 0.00038 -0.01661 -0.08294 -0.09960 -1.12363 D41 1.05126 0.00045 -0.01921 -0.08833 -0.10757 0.94368 D42 -3.10326 0.00002 -0.01641 -0.08847 -0.10492 3.07500 D43 0.95510 0.00014 -0.01410 -0.06785 -0.08194 0.87316 D44 3.03038 0.00022 -0.01670 -0.07323 -0.08991 2.94047 D45 -1.12414 -0.00021 -0.01390 -0.07338 -0.08726 -1.21140 D46 1.32934 -0.00034 0.00732 0.04363 0.05089 1.38023 D47 -2.88159 -0.00028 0.00824 0.04931 0.05750 -2.82409 D48 -0.79713 -0.00037 0.00729 0.05171 0.05892 -0.73821 D49 -0.98321 0.00045 0.00686 0.04573 0.05264 -0.93057 D50 1.08905 0.00051 0.00777 0.05142 0.05925 1.14830 D51 -3.10968 0.00042 0.00683 0.05382 0.06067 -3.04900 D52 -2.96497 -0.00017 0.00237 0.02304 0.02543 -2.93954 D53 -0.89272 -0.00011 0.00329 0.02873 0.03204 -0.86067 D54 1.19174 -0.00020 0.00234 0.03112 0.03346 1.22521 D55 0.97317 -0.00027 -0.02959 -0.08662 -0.11618 0.85699 D56 3.05220 0.00001 -0.03137 -0.09221 -0.12372 2.92848 D57 -1.15001 -0.00010 -0.03985 -0.11574 -0.15597 -1.30598 D58 -3.03886 -0.00022 -0.02939 -0.09331 -0.12250 3.12182 D59 -0.95983 0.00006 -0.03117 -0.09890 -0.13004 -1.08987 D60 1.12114 -0.00005 -0.03965 -0.12243 -0.16228 0.95886 D61 -1.06571 -0.00034 -0.03011 -0.08753 -0.11731 -1.18302 D62 1.01332 -0.00005 -0.03189 -0.09312 -0.12484 0.88848 D63 3.09430 -0.00016 -0.04037 -0.11665 -0.15709 2.93720 D64 -0.76311 -0.00074 0.04979 0.11763 0.16746 -0.59565 D65 1.36368 -0.00069 0.04573 0.10586 0.15171 1.51539 D66 -2.84732 -0.00061 0.04341 0.10359 0.14694 -2.70037 D67 -3.08734 0.00034 0.03893 0.09790 0.13680 -2.95054 D68 -0.96055 0.00039 0.03487 0.08614 0.12105 -0.83950 D69 1.11164 0.00047 0.03255 0.08386 0.11629 1.22792 D70 1.21395 0.00001 0.04675 0.11433 0.16109 1.37505 D71 -2.94244 0.00005 0.04269 0.10257 0.14534 -2.79710 D72 -0.87025 0.00013 0.04037 0.10029 0.14058 -0.72967 Item Value Threshold Converged? Maximum Force 0.002582 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.932340 0.001800 NO RMS Displacement 0.255853 0.001200 NO Predicted change in Energy=-1.034798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232220 -0.101295 0.069531 2 7 0 0.215870 0.436123 1.375428 3 6 0 1.407760 -0.168195 2.003688 4 6 0 1.231224 -1.460214 2.836952 5 1 0 2.221093 -1.894931 3.047079 6 1 0 0.754645 -1.266449 3.805162 7 1 0 0.639772 -2.214572 2.307350 8 6 0 2.162290 0.891516 2.828543 9 1 0 1.690670 1.072001 3.805251 10 1 0 3.188699 0.555940 3.024137 11 1 0 2.211090 1.841890 2.284744 12 1 0 2.065872 -0.417595 1.165922 13 6 0 -0.838826 0.981935 2.253994 14 6 0 -2.000855 0.079131 2.736473 15 1 0 -1.647693 -0.872151 3.145327 16 1 0 -2.527108 0.620174 3.538012 17 1 0 -2.751280 -0.131919 1.965667 18 6 0 -1.409843 2.290820 1.665181 19 1 0 -0.627886 2.854718 1.145786 20 1 0 -2.227482 2.094468 0.955767 21 1 0 -1.831475 2.923430 2.458192 22 1 0 -0.316071 1.263257 3.170614 23 6 0 0.864631 0.006446 -1.015060 24 1 0 0.425330 -0.124167 -2.012632 25 1 0 1.365933 0.977822 -0.985877 26 1 0 1.622522 -0.779761 -0.901118 27 6 0 -0.799690 -1.537965 0.005145 28 1 0 -1.252341 -1.681080 -0.986111 29 1 0 -0.006905 -2.290697 0.119406 30 1 0 -1.573340 -1.730538 0.751607 31 1 0 -1.042569 0.571288 -0.230999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.481544 0.000000 3 C 2.536724 1.476655 0.000000 4 C 3.412763 2.600594 1.547517 0.000000 5 H 4.254605 3.499878 2.175268 1.101349 0.000000 6 H 4.035645 3.015400 2.208627 1.096405 1.766394 7 H 3.199084 2.841541 2.206734 1.095148 1.774808 8 C 3.785696 2.471330 1.540353 2.529345 2.795621 9 H 4.362308 2.912630 2.205392 2.749693 3.107870 10 H 4.567750 3.401515 2.176564 2.816314 2.635063 11 H 3.827911 2.604599 2.182836 3.488404 3.813802 12 H 2.565803 2.048228 1.094150 2.139167 2.396949 13 C 2.512616 1.477218 2.536257 3.254081 4.274160 14 C 3.205184 2.625597 3.495254 3.581343 4.670999 15 H 3.472507 2.883919 3.336868 2.954502 4.002903 16 H 4.221066 3.497796 4.296378 4.352536 5.395570 17 H 3.153083 3.078154 4.159372 4.287639 5.385364 18 C 3.107268 2.483304 3.755027 4.734822 5.710853 19 H 3.170629 2.571820 3.744042 4.993493 5.855831 20 H 3.096428 2.982649 4.408261 5.304458 6.330774 21 H 4.172803 3.398632 4.500818 5.360964 6.323503 22 H 3.389064 2.046901 2.526334 3.150039 4.052975 23 C 1.546294 2.513950 3.072186 4.138053 4.685744 24 H 2.183643 3.440458 4.134965 5.094404 5.653410 25 H 2.198288 2.681761 3.201968 4.536098 5.024812 26 H 2.200577 2.939337 2.976244 3.819593 4.146100 27 C 1.546024 2.608843 3.277694 3.485654 4.301850 28 H 2.156559 3.495005 4.278301 4.564284 5.327016 29 H 2.201530 3.010444 3.171247 3.099632 3.700253 30 H 2.217716 2.878341 3.591041 3.505327 4.437785 31 H 1.095150 2.045128 3.397760 4.325443 5.242091 6 7 8 9 10 6 H 0.000000 7 H 1.776394 0.000000 8 C 2.755370 3.498211 0.000000 9 H 2.518828 3.761603 1.099527 0.000000 10 H 3.139383 3.832304 1.097444 1.766508 0.000000 11 H 3.754288 4.350222 1.096043 1.781995 1.776538 12 H 3.066833 2.562371 2.118343 3.053806 2.379385 13 C 3.162358 3.522322 3.056955 2.968646 4.122566 14 C 3.247378 3.523936 4.242666 3.969311 5.219345 15 H 2.522317 2.781510 4.210326 3.919170 5.044286 16 H 3.794815 4.424866 4.750519 4.250320 5.739220 17 H 4.118545 3.994174 5.092655 4.956249 6.072632 18 C 4.681740 4.991178 4.008939 3.959621 5.099329 19 H 5.095850 5.352932 3.804065 3.953041 4.835173 20 H 5.320517 5.349369 4.921837 4.951455 5.998353 21 H 5.104649 5.703410 4.496220 4.200936 5.579198 22 H 2.819307 3.708659 2.529323 2.113374 3.578430 23 C 4.986673 4.002735 4.152174 5.005311 4.692371 24 H 5.938013 4.803959 5.242672 6.072863 5.785136 25 H 5.325832 4.643708 3.897618 4.803043 4.425005 26 H 4.810317 3.649485 4.122485 5.058020 4.432227 27 C 4.114585 2.798212 4.758915 5.239716 5.422730 28 H 5.211162 3.835569 5.729706 6.260824 6.388207 29 H 3.900492 2.282780 4.708641 5.270195 5.172300 30 H 3.867698 2.748179 5.014354 5.275673 5.750599 31 H 4.785170 4.127287 4.442348 4.900267 5.338518 11 12 13 14 15 11 H 0.000000 12 H 2.525495 0.000000 13 C 3.168983 3.402919 0.000000 14 C 4.588230 4.387669 1.548598 0.000000 15 H 4.795501 4.232639 2.210515 1.093993 0.000000 16 H 5.051118 5.272499 2.151714 1.100970 1.776121 17 H 5.350032 4.891437 2.231879 1.096276 1.776920 18 C 3.700885 4.434566 1.544649 2.527554 3.500255 19 H 3.222240 4.238487 2.186306 3.481266 4.350600 20 H 4.640140 4.978707 2.202610 2.698863 3.732446 21 H 4.188335 5.293556 2.190081 2.862896 3.861653 22 H 2.739731 3.538037 1.092066 2.104550 2.516709 23 C 4.008804 2.525762 3.813143 4.721260 4.938879 24 H 5.051907 3.588967 4.585374 5.336826 5.609051 25 H 3.486813 2.658447 3.918895 5.098901 5.437939 26 H 4.167635 2.144849 4.372246 5.205634 5.203514 27 C 5.068016 3.288477 3.377684 3.393810 3.320114 28 H 5.924961 4.151889 4.214371 4.185242 4.228410 29 H 5.165894 2.983305 3.994832 4.054746 3.722990 30 H 5.425371 3.890930 3.186564 2.719809 2.544062 31 H 4.304612 3.548477 2.526921 3.156964 3.721460 16 17 18 19 20 16 H 0.000000 17 H 1.757317 0.000000 18 C 2.747151 2.785571 0.000000 19 H 3.784571 3.755130 1.095084 0.000000 20 H 2.988529 2.500212 1.100162 1.781234 0.000000 21 H 2.637216 3.228588 1.098561 1.782066 1.761045 22 H 2.331786 3.054285 2.125689 2.594207 3.041374 23 C 5.710606 4.688143 4.192289 3.874211 4.219616 24 H 6.330923 5.090950 4.767214 4.467507 4.557538 25 H 5.979068 5.185998 4.056723 3.470163 4.234325 26 H 6.235794 5.269563 5.020916 4.739576 5.150898 27 C 4.485832 3.103114 4.217535 4.541612 4.017069 28 H 5.233401 3.655094 4.778090 5.050583 4.356209 29 H 5.148928 3.949759 5.034675 5.283405 4.985994 30 H 3.768232 2.327459 4.127065 4.698279 3.885905 31 H 4.051134 2.870458 2.585958 2.698434 2.265504 21 22 23 24 25 21 H 0.000000 22 H 2.358002 0.000000 23 C 5.276482 4.526975 0.000000 24 H 5.862533 5.416703 1.097814 0.000000 25 H 5.086297 4.492998 1.093492 1.775764 0.000000 26 H 6.076898 4.950865 1.097954 1.760266 1.778235 27 C 5.194812 4.254518 2.489175 2.751532 3.464279 28 H 5.779285 5.179198 2.707426 2.508447 3.731637 29 H 5.998842 4.694256 2.706189 3.070223 3.713428 30 H 4.963717 4.049090 3.475907 3.770428 4.358140 31 H 3.658783 3.546490 2.138039 2.410934 2.556558 26 27 28 29 30 26 H 0.000000 27 C 2.695050 0.000000 28 H 3.014040 1.099074 0.000000 29 H 2.445287 1.099168 1.773390 0.000000 30 H 3.721425 1.092165 1.767810 1.779656 0.000000 31 H 3.062206 2.136283 2.384819 3.063714 2.558444 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813268 1.190149 -0.220393 2 7 0 0.009734 -0.033212 -0.365404 3 6 0 -0.631863 -1.337446 -0.104946 4 6 0 -0.731674 -1.835120 1.356959 5 1 0 -1.416182 -2.696776 1.401327 6 1 0 0.235725 -2.174480 1.745648 7 1 0 -1.120862 -1.063293 2.029391 8 6 0 0.008011 -2.424602 -0.988881 9 1 0 0.970415 -2.773831 -0.587912 10 1 0 -0.652313 -3.299194 -1.047581 11 1 0 0.170213 -2.049803 -2.005997 12 1 0 -1.656087 -1.220231 -0.471539 13 6 0 1.450522 0.110042 -0.072520 14 6 0 1.922814 0.568821 1.329128 15 1 0 1.445456 0.004209 2.135454 16 1 0 3.007995 0.391682 1.385160 17 1 0 1.776831 1.638255 1.521021 18 6 0 2.140801 0.965731 -1.157532 19 1 0 1.681465 0.793068 -2.136515 20 1 0 2.078930 2.039934 -0.928152 21 1 0 3.210178 0.722960 -1.223343 22 1 0 1.855049 -0.898874 -0.177660 23 6 0 -2.045999 1.180170 -1.153828 24 1 0 -2.465519 2.191130 -1.238429 25 1 0 -1.788428 0.830931 -2.157529 26 1 0 -2.846127 0.541094 -0.757748 27 6 0 -1.307923 1.598334 1.186337 28 1 0 -1.722714 2.613962 1.119909 29 1 0 -2.109807 0.935219 1.540496 30 1 0 -0.513322 1.615243 1.935434 31 1 0 -0.157560 1.994811 -0.569560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1726725 1.1623971 0.8996170 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 615.1850426987 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.94D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894259 0.031070 0.021524 0.445950 Ang= 53.17 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.344542744 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0104 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 0.004335220 0.002338762 0.000581656 2 7 -0.007716527 -0.012461737 -0.002945778 3 6 -0.002362585 0.005401940 -0.000697736 4 6 0.001122864 -0.000540154 -0.001084375 5 1 -0.002336131 0.000552290 0.000074898 6 1 -0.001355918 0.000846295 -0.000457581 7 1 0.000793359 0.000740003 0.000639672 8 6 0.002723035 -0.000397309 0.001964712 9 1 0.001121600 0.000232737 -0.001894132 10 1 -0.000604772 -0.000082062 0.000916263 11 1 -0.000219369 -0.001317531 0.000306153 12 1 -0.000263230 -0.001040578 -0.000743693 13 6 0.004564632 0.003707325 0.000009225 14 6 -0.000477585 0.001453335 0.001266883 15 1 0.000392461 -0.000002652 0.000248789 16 1 0.000243409 -0.002651441 -0.000676778 17 1 0.002211198 -0.000003549 -0.002311947 18 6 -0.004054062 -0.000057361 -0.000898879 19 1 -0.000337163 -0.000260855 0.001440361 20 1 0.002181276 0.000814606 -0.000081866 21 1 0.000397002 -0.001110086 -0.000603626 22 1 0.002564704 0.001246197 0.000648101 23 6 -0.000607409 0.001091514 0.001188809 24 1 -0.000274560 0.000192175 0.001383972 25 1 -0.000100052 0.001040445 0.000550116 26 1 -0.000077339 0.001393443 -0.000116998 27 6 -0.000110369 -0.000654548 0.000035894 28 1 0.000526380 -0.002083423 0.001101255 29 1 -0.001898892 0.001038216 0.000173626 30 1 0.000171428 0.000127269 0.000912403 31 1 -0.000552604 0.000446734 -0.000929396 ------------------------------------------------------------------- Cartesian Forces: Max 0.012461737 RMS 0.002152004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007346678 RMS 0.001892048 Search for a local minimum. Step number 19 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -6.91D-04 DEPred=-1.03D-03 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 3.5747D+00 3.3878D+00 Trust test= 6.68D-01 RLast= 1.13D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00226 0.00233 0.00254 0.00278 Eigenvalues --- 0.00343 0.00498 0.00605 0.01215 0.01675 Eigenvalues --- 0.03046 0.04142 0.04323 0.04891 0.05059 Eigenvalues --- 0.05103 0.05187 0.05207 0.05334 0.05375 Eigenvalues --- 0.05413 0.05492 0.05530 0.05556 0.05581 Eigenvalues --- 0.05637 0.05696 0.05797 0.06125 0.06373 Eigenvalues --- 0.06636 0.12968 0.14279 0.15273 0.15580 Eigenvalues --- 0.15858 0.15978 0.15998 0.16001 0.16003 Eigenvalues --- 0.16006 0.16009 0.16018 0.16026 0.16045 Eigenvalues --- 0.16072 0.16150 0.16410 0.16869 0.17587 Eigenvalues --- 0.18482 0.19934 0.20227 0.22489 0.26339 Eigenvalues --- 0.27372 0.27582 0.27691 0.27813 0.28531 Eigenvalues --- 0.29170 0.29500 0.31656 0.31947 0.32033 Eigenvalues --- 0.32035 0.32067 0.32100 0.32122 0.32165 Eigenvalues --- 0.32184 0.32209 0.32223 0.32255 0.32287 Eigenvalues --- 0.32412 0.32434 0.32500 0.32630 0.32737 Eigenvalues --- 0.32840 0.32910 0.34385 0.38481 0.42423 Eigenvalues --- 0.48178 0.57603 RFO step: Lambda=-1.62416411D-03 EMin= 2.04947755D-03 Quartic linear search produced a step of -0.28710. Iteration 1 RMS(Cart)= 0.04907273 RMS(Int)= 0.00097352 Iteration 2 RMS(Cart)= 0.00131396 RMS(Int)= 0.00011210 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00011210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79971 -0.00652 -0.00379 -0.00254 -0.00632 2.79339 R2 2.92207 -0.00259 -0.00208 -0.00191 -0.00399 2.91808 R3 2.92156 0.00185 0.00186 -0.00082 0.00105 2.92261 R4 2.06953 0.00094 0.00039 -0.00144 -0.00105 2.06848 R5 2.79047 -0.00333 -0.00130 -0.00403 -0.00533 2.78514 R6 2.79154 -0.00491 -0.00133 -0.00275 -0.00408 2.78746 R7 2.92438 -0.00157 0.00222 -0.00500 -0.00278 2.92160 R8 2.91085 0.00109 -0.00027 0.00185 0.00159 2.91243 R9 2.06764 0.00065 0.00121 -0.00128 -0.00007 2.06758 R10 2.08125 -0.00231 -0.00156 -0.00068 -0.00224 2.07901 R11 2.07191 0.00034 -0.00029 -0.00104 -0.00133 2.07057 R12 2.06953 -0.00125 -0.00104 -0.00035 -0.00139 2.06814 R13 2.07780 -0.00212 -0.00115 -0.00099 -0.00214 2.07567 R14 2.07387 -0.00038 -0.00058 -0.00017 -0.00075 2.07312 R15 2.07122 -0.00131 -0.00006 -0.00205 -0.00211 2.06911 R16 2.92643 -0.00154 0.00038 -0.00446 -0.00408 2.92234 R17 2.91896 0.00021 -0.00294 0.00399 0.00105 2.92001 R18 2.06371 0.00209 0.00096 0.00421 0.00516 2.06887 R19 2.06735 0.00022 -0.00010 -0.00082 -0.00091 2.06643 R20 2.08053 -0.00191 -0.00140 -0.00056 -0.00196 2.07857 R21 2.07166 0.00012 -0.00051 0.00100 0.00048 2.07215 R22 2.06941 -0.00105 0.00036 -0.00226 -0.00190 2.06751 R23 2.07900 -0.00171 -0.00144 -0.00085 -0.00230 2.07671 R24 2.07598 -0.00123 -0.00086 -0.00106 -0.00192 2.07406 R25 2.07457 -0.00117 -0.00051 -0.00112 -0.00163 2.07294 R26 2.06640 0.00089 0.00101 -0.00134 -0.00033 2.06607 R27 2.07483 -0.00106 -0.00066 -0.00098 -0.00164 2.07320 R28 2.07695 -0.00094 -0.00063 0.00003 -0.00060 2.07635 R29 2.07713 -0.00206 -0.00158 -0.00074 -0.00233 2.07480 R30 2.06389 0.00048 0.00068 0.00023 0.00090 2.06480 A1 1.95891 -0.00262 -0.00233 0.00850 0.00623 1.96514 A2 2.07694 -0.00421 -0.00313 -0.01738 -0.02046 2.05648 A3 1.81615 0.00238 0.00427 0.00156 0.00586 1.82202 A4 1.87120 0.00676 0.01110 -0.00198 0.00910 1.88030 A5 1.86461 -0.00216 -0.00664 0.00415 -0.00258 1.86202 A6 1.86260 -0.00031 -0.00468 0.00749 0.00273 1.86533 A7 2.06087 0.00059 0.00390 0.00325 0.00790 2.06877 A8 2.02898 0.00229 0.01050 0.00062 0.01171 2.04069 A9 2.06515 -0.00311 0.00247 -0.00493 -0.00176 2.06339 A10 2.06996 -0.00564 -0.00277 -0.01355 -0.01635 2.05361 A11 1.91948 0.00554 0.01018 -0.00742 0.00278 1.92226 A12 1.82658 0.00058 0.00226 0.00735 0.00966 1.83625 A13 1.91976 -0.00059 -0.00497 0.01200 0.00703 1.92678 A14 1.86564 0.00169 -0.00460 0.00409 -0.00047 1.86517 A15 1.84648 -0.00132 -0.00026 -0.00118 -0.00133 1.84515 A16 1.90683 0.00136 -0.00058 0.00950 0.00892 1.91576 A17 1.95793 -0.00172 0.00164 -0.00526 -0.00363 1.95429 A18 1.95661 0.00016 0.00062 -0.00559 -0.00498 1.95163 A19 1.86706 0.00045 0.00132 0.00133 0.00265 1.86972 A20 1.88155 -0.00042 -0.00123 0.00061 -0.00061 1.88094 A21 1.89023 0.00023 -0.00186 -0.00012 -0.00201 1.88822 A22 1.95897 0.00073 0.00036 0.00124 0.00160 1.96058 A23 1.92113 0.00042 -0.00310 0.00756 0.00446 1.92559 A24 1.93121 -0.00075 0.00267 -0.00809 -0.00542 1.92579 A25 1.86820 -0.00064 -0.00005 -0.00003 -0.00008 1.86812 A26 1.89388 -0.00011 0.00011 -0.00264 -0.00253 1.89135 A27 1.88801 0.00034 -0.00008 0.00217 0.00209 1.89011 A28 2.10092 -0.00735 -0.01237 -0.01264 -0.02504 2.07589 A29 1.92870 0.00410 0.00804 -0.00367 0.00404 1.93275 A30 1.82617 0.00107 0.00077 0.01895 0.01965 1.84582 A31 1.91279 0.00159 0.00145 -0.00573 -0.00449 1.90830 A32 1.82127 0.00241 0.00778 -0.00312 0.00479 1.82607 A33 1.85316 -0.00151 -0.00527 0.01123 0.00592 1.85908 A34 1.96182 -0.00039 -0.00373 0.00278 -0.00089 1.96093 A35 1.87445 0.00363 0.01126 -0.00234 0.00890 1.88335 A36 1.98977 -0.00421 -0.00708 -0.00703 -0.01404 1.97573 A37 1.88550 -0.00122 -0.00231 -0.00132 -0.00366 1.88185 A38 1.89267 0.00143 -0.00238 0.00453 0.00227 1.89494 A39 1.85386 0.00096 0.00485 0.00352 0.00837 1.86223 A40 1.93175 -0.00066 0.00049 0.00268 0.00322 1.93497 A41 1.94907 0.00121 0.00600 -0.00813 -0.00213 1.94693 A42 1.93336 -0.00069 -0.00712 0.00673 -0.00039 1.93297 A43 1.89310 -0.00029 0.00001 -0.00152 -0.00148 1.89162 A44 1.89643 0.00020 -0.00128 -0.00256 -0.00379 1.89264 A45 1.85773 0.00026 0.00181 0.00273 0.00450 1.86222 A46 1.92328 -0.00104 -0.00179 -0.00255 -0.00431 1.91897 A47 1.94805 -0.00121 -0.00631 0.01008 0.00378 1.95182 A48 1.94653 0.00127 0.00666 -0.00663 0.00001 1.94654 A49 1.88956 0.00079 0.00062 -0.00119 -0.00051 1.88905 A50 1.86014 0.00035 0.00111 0.00069 0.00182 1.86196 A51 1.89323 -0.00008 -0.00013 -0.00069 -0.00086 1.89237 A52 1.88571 0.00330 0.00659 0.00677 0.01340 1.89910 A53 1.94691 0.00024 0.00457 -0.01149 -0.00691 1.94001 A54 1.97729 -0.00132 -0.00712 0.00196 -0.00523 1.97206 A55 1.87720 -0.00148 -0.00162 0.00169 0.00020 1.87740 A56 1.87730 -0.00054 -0.00015 0.00263 0.00243 1.87973 A57 1.89559 -0.00024 -0.00223 -0.00098 -0.00328 1.89231 D1 -1.02528 -0.00385 0.03914 -0.05649 -0.01741 -1.04270 D2 2.64651 -0.00247 0.00060 -0.05295 -0.05228 2.59423 D3 1.17922 -0.00038 0.05024 -0.06689 -0.01670 1.16251 D4 -1.43218 0.00100 0.01169 -0.06334 -0.05157 -1.48375 D5 -3.03494 -0.00143 0.04565 -0.06626 -0.02069 -3.05563 D6 0.63685 -0.00005 0.00710 -0.06271 -0.05556 0.58129 D7 -2.85997 -0.00056 0.00084 -0.02405 -0.02319 -2.88316 D8 -0.75988 -0.00106 -0.00360 -0.02063 -0.02426 -0.78414 D9 1.36094 -0.00113 -0.00361 -0.01910 -0.02269 1.33826 D10 1.11149 0.00149 -0.00251 -0.00584 -0.00830 1.10319 D11 -3.07160 0.00099 -0.00695 -0.00242 -0.00937 -3.08097 D12 -0.95077 0.00093 -0.00696 -0.00089 -0.00780 -0.95858 D13 -0.87998 -0.00030 0.00099 -0.01548 -0.01450 -0.89449 D14 1.22011 -0.00080 -0.00345 -0.01206 -0.01557 1.20454 D15 -2.94225 -0.00086 -0.00346 -0.01053 -0.01400 -2.95625 D16 2.95138 0.00058 0.00774 0.00255 0.01035 2.96173 D17 -1.27204 0.00096 0.01275 0.00217 0.01487 -1.25717 D18 0.87341 -0.00017 0.00796 -0.00649 0.00149 0.87489 D19 -1.08628 -0.00020 0.01250 -0.00188 0.01063 -1.07565 D20 0.97349 0.00019 0.01750 -0.00227 0.01515 0.98864 D21 3.11893 -0.00094 0.01272 -0.01093 0.00177 3.12070 D22 0.90654 0.00034 0.00771 0.00551 0.01328 0.91983 D23 2.96631 0.00072 0.01272 0.00512 0.01780 2.98411 D24 -1.17143 -0.00040 0.00793 -0.00354 0.00442 -1.16701 D25 -1.45688 -0.00107 0.02994 -0.08976 -0.05988 -1.51676 D26 2.59618 -0.00062 0.02968 -0.08788 -0.05830 2.53788 D27 0.61993 -0.00184 0.02410 -0.08699 -0.06297 0.55696 D28 1.14344 -0.00080 0.07112 -0.09161 -0.02039 1.12305 D29 -1.08668 -0.00036 0.07087 -0.08974 -0.01881 -1.10550 D30 -3.06294 -0.00157 0.06529 -0.08885 -0.02348 -3.08642 D31 1.04633 0.00007 0.09971 -0.06747 0.03225 1.07859 D32 -1.21147 0.00040 0.10105 -0.04272 0.05821 -1.15327 D33 3.08383 -0.00027 0.10310 -0.06402 0.03885 3.12269 D34 -1.56371 0.00029 0.06073 -0.06649 -0.00553 -1.56924 D35 2.46166 0.00062 0.06207 -0.04174 0.02043 2.48209 D36 0.47378 -0.00005 0.06412 -0.06305 0.00107 0.47486 D37 2.92956 -0.00092 0.02123 0.01101 0.03224 2.96181 D38 -1.28631 -0.00054 0.02352 0.01562 0.03913 -1.24718 D39 0.84500 -0.00140 0.02276 0.00747 0.03025 0.87525 D40 -1.12363 0.00151 0.02860 0.00002 0.02863 -1.09500 D41 0.94368 0.00189 0.03089 0.00463 0.03552 0.97920 D42 3.07500 0.00103 0.03012 -0.00351 0.02663 3.10163 D43 0.87316 0.00056 0.02352 0.00682 0.03032 0.90348 D44 2.94047 0.00095 0.02581 0.01143 0.03721 2.97768 D45 -1.21140 0.00009 0.02505 0.00328 0.02833 -1.18307 D46 1.38023 -0.00235 -0.01461 -0.04044 -0.05504 1.32519 D47 -2.82409 -0.00240 -0.01651 -0.03459 -0.05108 -2.87517 D48 -0.73821 -0.00217 -0.01692 -0.03218 -0.04908 -0.78729 D49 -0.93057 0.00116 -0.01511 -0.02598 -0.04110 -0.97167 D50 1.14830 0.00111 -0.01701 -0.02013 -0.03715 1.11115 D51 -3.04900 0.00134 -0.01742 -0.01772 -0.03514 -3.08415 D52 -2.93954 0.00018 -0.00730 -0.03592 -0.04324 -2.98278 D53 -0.86067 0.00013 -0.00920 -0.03007 -0.03928 -0.89996 D54 1.22521 0.00036 -0.00961 -0.02766 -0.03728 1.18793 D55 0.85699 -0.00114 0.03336 0.02597 0.05924 0.91623 D56 2.92848 -0.00055 0.03552 0.02447 0.05995 2.98843 D57 -1.30598 0.00060 0.04478 0.02318 0.06794 -1.23804 D58 3.12182 -0.00030 0.03517 0.00237 0.03759 -3.12377 D59 -1.08987 0.00030 0.03733 0.00087 0.03830 -1.05157 D60 0.95886 0.00145 0.04659 -0.00042 0.04629 1.00515 D61 -1.18302 -0.00014 0.03368 0.01121 0.04481 -1.13821 D62 0.88848 0.00046 0.03584 0.00971 0.04551 0.93399 D63 2.93720 0.00160 0.04510 0.00842 0.05351 2.99071 D64 -0.59565 -0.00331 -0.04808 -0.00021 -0.04835 -0.64400 D65 1.51539 -0.00332 -0.04356 -0.00582 -0.04947 1.46592 D66 -2.70037 -0.00267 -0.04219 -0.00323 -0.04546 -2.74583 D67 -2.95054 0.00184 -0.03928 0.02553 -0.01369 -2.96423 D68 -0.83950 0.00183 -0.03475 0.01992 -0.01480 -0.85430 D69 1.22792 0.00248 -0.03339 0.02251 -0.01079 1.21713 D70 1.37505 -0.00091 -0.04625 0.02612 -0.02013 1.35491 D71 -2.79710 -0.00092 -0.04173 0.02050 -0.02124 -2.81834 D72 -0.72967 -0.00027 -0.04036 0.02310 -0.01723 -0.74691 Item Value Threshold Converged? Maximum Force 0.007347 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.162404 0.001800 NO RMS Displacement 0.049031 0.001200 NO Predicted change in Energy=-1.227669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.233976 -0.090333 0.068833 2 7 0 0.210369 0.414660 1.385118 3 6 0 1.398818 -0.194779 2.008301 4 6 0 1.186865 -1.456673 2.876031 5 1 0 2.160128 -1.906797 3.122019 6 1 0 0.690308 -1.223367 3.824480 7 1 0 0.591106 -2.212908 2.355531 8 6 0 2.191365 0.869348 2.792380 9 1 0 1.713132 1.126494 3.747180 10 1 0 3.197480 0.499746 3.026128 11 1 0 2.290520 1.784060 2.198804 12 1 0 2.042200 -0.488059 1.173357 13 6 0 -0.826590 0.981878 2.267604 14 6 0 -1.981219 0.071540 2.746755 15 1 0 -1.619203 -0.854065 3.202783 16 1 0 -2.551633 0.621887 3.509380 17 1 0 -2.688243 -0.185446 1.948971 18 6 0 -1.413496 2.276044 1.660700 19 1 0 -0.636528 2.855884 1.153635 20 1 0 -2.210577 2.056969 0.936579 21 1 0 -1.860976 2.903775 2.441929 22 1 0 -0.307430 1.276124 3.185470 23 6 0 0.848227 0.063741 -1.021854 24 1 0 0.400977 -0.070460 -2.014455 25 1 0 1.320377 1.049332 -0.989777 26 1 0 1.630656 -0.698940 -0.923241 27 6 0 -0.773841 -1.537774 -0.004378 28 1 0 -1.228722 -1.696718 -0.991841 29 1 0 0.037072 -2.269301 0.108546 30 1 0 -1.535803 -1.747740 0.750073 31 1 0 -1.059547 0.571305 -0.211884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.478197 0.000000 3 C 2.537413 1.473833 0.000000 4 C 3.430165 2.584232 1.546045 0.000000 5 H 4.284066 3.493931 2.179672 1.100165 0.000000 6 H 4.030255 2.977241 2.204198 1.095700 1.766607 7 H 3.227239 2.826796 2.201321 1.094414 1.772862 8 C 3.771070 2.472139 1.541192 2.535032 2.795822 9 H 4.336143 2.888657 2.206412 2.776438 3.129135 10 H 4.568225 3.409250 2.180257 2.809390 2.622354 11 H 3.797790 2.619994 2.178813 3.489848 3.806804 12 H 2.561082 2.053132 1.094114 2.137500 2.413298 13 C 2.517027 1.475060 2.530652 3.220360 4.242046 14 C 3.201613 2.602853 3.469999 3.519788 4.604932 15 H 3.510524 2.874178 3.312083 2.888584 3.924043 16 H 4.209056 3.490571 4.304213 4.324108 5.361435 17 H 3.093120 3.013305 4.087502 4.182334 5.276911 18 C 3.086268 2.485485 3.759642 4.708725 5.692312 19 H 3.165287 2.594300 3.765585 4.988944 5.863357 20 H 3.044806 2.959620 4.387105 5.258305 6.292111 21 H 4.152517 3.406320 4.518332 5.337723 6.306616 22 H 3.403825 2.061917 2.541764 3.129992 4.027885 23 C 1.544183 2.514661 3.090602 4.197599 4.772399 24 H 2.177992 3.439298 4.146530 5.143545 5.731502 25 H 2.198978 2.697231 3.246912 4.608943 5.133299 26 H 2.198060 2.930160 2.983599 3.899432 4.254808 27 C 1.546577 2.590631 3.251917 3.485355 4.303338 28 H 2.166800 3.489819 4.261530 4.566521 5.334069 29 H 2.196120 2.977132 3.125230 3.105054 3.704024 30 H 2.214912 2.851030 3.550609 3.466603 4.394467 31 H 1.094593 2.046372 3.399950 4.323688 5.255683 6 7 8 9 10 6 H 0.000000 7 H 1.773935 0.000000 8 C 2.774502 3.500281 0.000000 9 H 2.563980 3.787775 1.098397 0.000000 10 H 3.145218 3.821175 1.097047 1.765225 0.000000 11 H 3.774669 4.346070 1.094926 1.778550 1.776655 12 H 3.065411 2.545253 2.118027 3.056081 2.396495 13 C 3.096441 3.496320 3.065306 2.942829 4.123220 14 C 3.158375 3.462458 4.248415 3.970139 5.203876 15 H 2.420068 2.729424 4.202262 3.914516 5.006439 16 H 3.743586 4.386826 4.803265 4.301093 5.770680 17 H 4.001177 3.876857 5.063052 4.932225 6.022581 18 C 4.621019 4.965069 4.031689 3.930734 5.126473 19 H 5.053138 5.352037 3.824760 3.903609 4.874139 20 H 5.245543 5.300444 4.922554 4.915359 6.003186 21 H 5.045176 5.674559 4.547876 4.199601 5.631040 22 H 2.766093 3.697230 2.562023 2.102517 3.593403 23 C 5.016826 4.081173 4.123275 4.961974 4.700558 24 H 5.958697 4.870627 5.214824 6.029170 5.792499 25 H 5.360898 4.729179 3.885322 4.753838 4.466885 26 H 4.868278 3.758072 4.071824 5.015161 4.414669 27 C 4.111294 2.808568 4.733765 5.230444 5.395076 28 H 5.206120 3.844883 5.709817 6.251668 6.368657 29 H 3.915209 2.314967 4.657794 5.251691 5.115474 30 H 3.831777 2.705109 4.991186 5.272518 5.712756 31 H 4.751324 4.131357 4.436536 4.865200 5.349029 11 12 13 14 15 11 H 0.000000 12 H 2.505140 0.000000 13 C 3.219410 3.404122 0.000000 14 C 4.634731 4.356218 1.546437 0.000000 15 H 4.822199 4.202190 2.207596 1.093509 0.000000 16 H 5.149243 5.271839 2.155777 1.099932 1.772530 17 H 5.359986 4.803149 2.220343 1.096532 1.778185 18 C 3.775095 4.451922 1.545205 2.522234 3.495414 19 H 3.287673 4.284616 2.188367 3.478332 4.350676 20 H 4.682688 4.961789 2.200653 2.696529 3.736245 21 H 4.306714 5.324340 2.189528 2.851128 3.841707 22 H 2.825041 3.561138 1.094799 2.108332 2.501750 23 C 3.925855 2.559103 3.803751 4.712562 4.977764 24 H 4.976059 3.609730 4.577157 5.325800 5.649313 25 H 3.412924 2.750228 3.901865 5.081170 5.462747 26 H 4.043250 2.146989 4.364023 5.206549 5.254495 27 C 5.027813 3.227855 3.393131 3.408282 3.386440 28 H 5.889066 4.104616 4.237992 4.203581 4.296209 29 H 5.086938 2.885686 3.997200 4.063641 3.784235 30 H 5.404921 3.816814 3.202608 2.737684 2.611780 31 H 4.301759 3.558367 2.524025 3.138915 3.742305 16 17 18 19 20 16 H 0.000000 17 H 1.762193 0.000000 18 C 2.729324 2.786936 0.000000 19 H 3.769338 3.753902 1.094079 0.000000 20 H 2.965651 2.506298 1.098947 1.778486 0.000000 21 H 2.612178 3.235841 1.097544 1.777995 1.762210 22 H 2.359956 3.055059 2.132638 2.594668 3.047819 23 C 5.692333 4.625420 4.147984 3.838400 4.143030 24 H 6.301588 5.026455 4.722834 4.435843 4.478255 25 H 5.951268 5.121518 4.000489 3.418673 4.146543 26 H 6.235724 5.212117 4.979372 4.700033 5.080259 27 C 4.491234 3.051115 4.210328 4.545777 3.983942 28 H 5.233261 3.614211 4.780477 5.067539 4.332783 29 H 5.160042 3.893193 5.017319 5.273848 4.945116 30 H 3.776350 2.281718 4.127353 4.707963 3.868580 31 H 4.009574 2.809736 2.556949 2.694975 2.202507 21 22 23 24 25 21 H 0.000000 22 H 2.369727 0.000000 23 C 5.234823 4.528464 0.000000 24 H 5.815657 5.417965 1.096950 0.000000 25 H 5.033545 4.487079 1.093317 1.774597 0.000000 26 H 6.041144 4.953641 1.097088 1.760070 1.776838 27 C 5.185908 4.279100 2.496240 2.752021 3.471293 28 H 5.775384 5.209270 2.722836 2.519201 3.746825 29 H 5.983977 4.707035 2.716406 3.078062 3.723776 30 H 4.960313 4.072322 3.479194 3.769217 4.359868 31 H 3.622904 3.550276 2.133840 2.407126 2.549051 26 27 28 29 30 26 H 0.000000 27 C 2.707315 0.000000 28 H 3.029242 1.098755 0.000000 29 H 2.463763 1.097935 1.772269 0.000000 30 H 3.731812 1.092643 1.769510 1.776941 0.000000 31 H 3.058879 2.138435 2.404347 3.061746 2.555416 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.220573 0.777405 -0.183363 2 7 0 0.010972 -0.024162 -0.344156 3 6 0 -0.057460 -1.476235 -0.101293 4 6 0 0.143067 -1.971594 1.349453 5 1 0 -0.113559 -3.039286 1.416829 6 1 0 1.183307 -1.868418 1.677802 7 1 0 -0.493454 -1.429851 2.055921 8 6 0 0.893851 -2.219807 -1.059094 9 1 0 1.945777 -2.129166 -0.756257 10 1 0 0.655821 -3.290561 -1.077495 11 1 0 0.792682 -1.827686 -2.076379 12 1 0 -1.068154 -1.769927 -0.400169 13 6 0 1.292536 0.664257 -0.100279 14 6 0 1.575231 1.243353 1.305495 15 1 0 1.434402 0.501847 2.096759 16 1 0 2.625552 1.568870 1.332242 17 1 0 0.966226 2.124495 1.540193 18 6 0 1.536520 1.758969 -1.163169 19 1 0 1.174988 1.436977 -2.144304 20 1 0 1.031006 2.698221 -0.898694 21 1 0 2.606469 1.989141 -1.245835 22 1 0 2.069552 -0.092544 -0.248883 23 6 0 -2.353681 0.319930 -1.127441 24 1 0 -3.138065 1.085631 -1.169199 25 1 0 -1.990666 0.146258 -2.144004 26 1 0 -2.830625 -0.600212 -0.767630 27 6 0 -1.815935 0.908958 1.237953 28 1 0 -2.605514 1.672879 1.222015 29 1 0 -2.273714 -0.034010 1.564620 30 1 0 -1.076836 1.210625 1.984008 31 1 0 -0.933341 1.784427 -0.502015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1705061 1.1667967 0.9068113 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 616.0158918831 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.91D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979216 -0.010175 -0.011723 -0.202223 Ang= -23.40 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.346384238 A.U. after 11 cycles NFock= 11 Conv=0.20D-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 0.002233769 0.000927417 0.002228461 2 7 -0.004200530 -0.007031134 -0.001935179 3 6 -0.001828614 0.004505762 -0.000262882 4 6 0.001128233 -0.000573963 -0.000415834 5 1 -0.001503027 0.000658247 0.000052098 6 1 -0.000971561 0.000802817 0.000046671 7 1 0.000350634 0.000299461 0.000320552 8 6 0.002174319 -0.000976184 0.001424732 9 1 0.000797172 -0.000156539 -0.001316418 10 1 -0.000358172 -0.000241593 0.000634568 11 1 -0.000134009 -0.000508162 0.000128025 12 1 -0.000489645 -0.000924719 -0.001193927 13 6 0.002086370 0.002287155 -0.001187494 14 6 -0.001462224 0.001493065 0.001083484 15 1 0.000215530 -0.000347208 -0.000318642 16 1 -0.000251229 -0.002003499 -0.000495678 17 1 0.001656378 -0.000027096 -0.001047936 18 6 -0.002545569 -0.000240674 0.000122629 19 1 0.000431981 -0.000138427 0.000889780 20 1 0.001440371 0.000991754 0.000008022 21 1 -0.000083542 -0.000977553 -0.000183860 22 1 0.002760257 0.000781297 -0.001557617 23 6 -0.000409808 0.000557093 0.001060240 24 1 -0.000197545 -0.000060162 0.000664722 25 1 -0.000239374 0.001129798 0.000873704 26 1 0.000327325 0.000982865 -0.000075046 27 6 0.000145825 -0.000329131 -0.000212170 28 1 0.000585676 -0.001516623 0.000787377 29 1 -0.001289184 0.000117276 0.000070566 30 1 0.000249749 0.000193813 0.000531970 31 1 -0.000619558 0.000324845 -0.000724917 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031134 RMS 0.001407537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005661203 RMS 0.001439795 Search for a local minimum. Step number 20 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.84D-03 DEPred=-1.23D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D+00 9.1996D-01 Trust test= 1.50D+00 RLast= 3.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00225 0.00234 0.00239 0.00269 Eigenvalues --- 0.00340 0.00528 0.00650 0.01089 0.01588 Eigenvalues --- 0.03236 0.04266 0.04355 0.04774 0.04911 Eigenvalues --- 0.05144 0.05213 0.05253 0.05331 0.05366 Eigenvalues --- 0.05385 0.05450 0.05516 0.05534 0.05540 Eigenvalues --- 0.05624 0.05678 0.05948 0.06143 0.06417 Eigenvalues --- 0.06661 0.13203 0.13556 0.15107 0.15283 Eigenvalues --- 0.15680 0.15938 0.15987 0.16000 0.16003 Eigenvalues --- 0.16006 0.16008 0.16016 0.16027 0.16033 Eigenvalues --- 0.16077 0.16191 0.16218 0.16426 0.17459 Eigenvalues --- 0.18212 0.19814 0.20152 0.22097 0.23562 Eigenvalues --- 0.27097 0.27560 0.27718 0.27809 0.27958 Eigenvalues --- 0.28609 0.29735 0.30497 0.31890 0.32013 Eigenvalues --- 0.32042 0.32063 0.32100 0.32123 0.32134 Eigenvalues --- 0.32171 0.32206 0.32229 0.32280 0.32300 Eigenvalues --- 0.32380 0.32430 0.32481 0.32618 0.32739 Eigenvalues --- 0.32862 0.33046 0.33102 0.35091 0.40781 Eigenvalues --- 0.45284 0.57607 RFO step: Lambda=-3.40590069D-03 EMin= 1.74061317D-03 Quartic linear search produced a step of 1.00744. Iteration 1 RMS(Cart)= 0.18012781 RMS(Int)= 0.00879126 Iteration 2 RMS(Cart)= 0.01367470 RMS(Int)= 0.00020424 Iteration 3 RMS(Cart)= 0.00007181 RMS(Int)= 0.00019991 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79339 -0.00566 -0.00637 -0.01722 -0.02359 2.76980 R2 2.91808 -0.00189 -0.00402 -0.00568 -0.00970 2.90838 R3 2.92261 0.00148 0.00105 0.00645 0.00750 2.93011 R4 2.06848 0.00085 -0.00106 0.00271 0.00165 2.07013 R5 2.78514 -0.00211 -0.00537 -0.00457 -0.00995 2.77519 R6 2.78746 -0.00387 -0.00411 -0.01131 -0.01542 2.77204 R7 2.92160 -0.00085 -0.00280 -0.00227 -0.00507 2.91653 R8 2.91243 0.00042 0.00160 0.00375 0.00535 2.91778 R9 2.06758 0.00087 -0.00007 0.00498 0.00491 2.07249 R10 2.07901 -0.00158 -0.00225 -0.00563 -0.00788 2.07113 R11 2.07057 0.00064 -0.00134 0.00015 -0.00119 2.06938 R12 2.06814 -0.00055 -0.00140 -0.00422 -0.00562 2.06252 R13 2.07567 -0.00153 -0.00215 -0.00327 -0.00542 2.07024 R14 2.07312 -0.00011 -0.00076 -0.00040 -0.00116 2.07196 R15 2.06911 -0.00050 -0.00213 -0.00443 -0.00656 2.06255 R16 2.92234 0.00018 -0.00411 0.00228 -0.00183 2.92051 R17 2.92001 -0.00037 0.00106 0.00248 0.00353 2.92355 R18 2.06887 0.00022 0.00520 0.00085 0.00606 2.07493 R19 2.06643 0.00024 -0.00092 -0.00056 -0.00148 2.06495 R20 2.07857 -0.00122 -0.00198 -0.00447 -0.00644 2.07213 R21 2.07215 -0.00030 0.00049 -0.00167 -0.00118 2.07096 R22 2.06751 -0.00019 -0.00191 -0.00013 -0.00204 2.06547 R23 2.07671 -0.00125 -0.00231 -0.00476 -0.00707 2.06964 R24 2.07406 -0.00065 -0.00194 -0.00255 -0.00448 2.06958 R25 2.07294 -0.00051 -0.00165 -0.00125 -0.00289 2.07004 R26 2.06607 0.00095 -0.00033 -0.00084 -0.00118 2.06489 R27 2.07320 -0.00047 -0.00165 -0.00128 -0.00292 2.07027 R28 2.07635 -0.00073 -0.00061 -0.00311 -0.00371 2.07263 R29 2.07480 -0.00102 -0.00235 -0.00314 -0.00548 2.06931 R30 2.06480 0.00015 0.00091 0.00121 0.00212 2.06691 A1 1.96514 -0.00303 0.00627 -0.01253 -0.00596 1.95918 A2 2.05648 -0.00220 -0.02061 -0.01885 -0.03936 2.01712 A3 1.82202 0.00191 0.00591 0.00648 0.01237 1.83439 A4 1.88030 0.00507 0.00917 0.02462 0.03363 1.91393 A5 1.86202 -0.00142 -0.00260 -0.00169 -0.00454 1.85749 A6 1.86533 -0.00043 0.00275 0.00299 0.00562 1.87096 A7 2.06877 -0.00132 0.00796 -0.01626 -0.00888 2.05989 A8 2.04069 0.00199 0.01179 -0.01418 -0.00300 2.03769 A9 2.06339 -0.00088 -0.00177 -0.00824 -0.01066 2.05273 A10 2.05361 -0.00357 -0.01647 -0.01320 -0.02958 2.02403 A11 1.92226 0.00500 0.00280 0.01122 0.01370 1.93597 A12 1.83625 -0.00034 0.00973 0.00574 0.01540 1.85165 A13 1.92678 -0.00173 0.00708 -0.01294 -0.00590 1.92089 A14 1.86517 0.00157 -0.00047 0.00715 0.00683 1.87199 A15 1.84515 -0.00078 -0.00134 0.00489 0.00340 1.84855 A16 1.91576 0.00063 0.00899 0.00722 0.01622 1.93198 A17 1.95429 -0.00132 -0.00366 -0.01371 -0.01739 1.93691 A18 1.95163 0.00025 -0.00502 0.00591 0.00080 1.95243 A19 1.86972 0.00039 0.00267 0.00085 0.00361 1.87332 A20 1.88094 -0.00013 -0.00062 0.00040 -0.00027 1.88067 A21 1.88822 0.00023 -0.00203 -0.00049 -0.00264 1.88558 A22 1.96058 0.00029 0.00161 -0.00932 -0.00776 1.95282 A23 1.92559 0.00002 0.00450 0.00719 0.01170 1.93729 A24 1.92579 -0.00026 -0.00546 -0.00271 -0.00823 1.91756 A25 1.86812 -0.00032 -0.00008 0.00011 0.00004 1.86816 A26 1.89135 -0.00003 -0.00255 -0.00230 -0.00497 1.88638 A27 1.89011 0.00031 0.00211 0.00758 0.00970 1.89980 A28 2.07589 -0.00467 -0.02522 -0.01824 -0.04339 2.03249 A29 1.93275 0.00353 0.00407 -0.00557 -0.00229 1.93046 A30 1.84582 -0.00041 0.01980 -0.01295 0.00730 1.85312 A31 1.90830 0.00052 -0.00453 0.01120 0.00584 1.91414 A32 1.82607 0.00260 0.00483 0.02892 0.03396 1.86003 A33 1.85908 -0.00149 0.00596 -0.00071 0.00488 1.86395 A34 1.96093 -0.00035 -0.00090 -0.00770 -0.00901 1.95192 A35 1.88335 0.00316 0.00897 0.03042 0.03962 1.92297 A36 1.97573 -0.00272 -0.01414 -0.02477 -0.03907 1.93666 A37 1.88185 -0.00085 -0.00368 -0.00383 -0.00754 1.87430 A38 1.89494 0.00065 0.00228 -0.00014 0.00141 1.89635 A39 1.86223 0.00022 0.00843 0.00792 0.01684 1.87907 A40 1.93497 -0.00103 0.00324 -0.01508 -0.01185 1.92312 A41 1.94693 0.00152 -0.00215 0.00586 0.00368 1.95062 A42 1.93297 -0.00082 -0.00039 0.00261 0.00219 1.93517 A43 1.89162 -0.00016 -0.00149 -0.00363 -0.00513 1.88649 A44 1.89264 0.00058 -0.00382 0.00574 0.00191 1.89455 A45 1.86222 -0.00006 0.00453 0.00521 0.00970 1.87192 A46 1.91897 -0.00047 -0.00434 -0.00035 -0.00469 1.91428 A47 1.95182 -0.00180 0.00380 -0.01119 -0.00740 1.94443 A48 1.94654 0.00133 0.00001 0.00219 0.00220 1.94874 A49 1.88905 0.00087 -0.00051 0.00580 0.00527 1.89432 A50 1.86196 0.00009 0.00183 0.00639 0.00822 1.87018 A51 1.89237 0.00007 -0.00087 -0.00190 -0.00278 1.88959 A52 1.89910 0.00227 0.01350 0.02157 0.03509 1.93419 A53 1.94001 0.00073 -0.00696 -0.00115 -0.00829 1.93172 A54 1.97206 -0.00112 -0.00527 -0.01104 -0.01649 1.95557 A55 1.87740 -0.00131 0.00020 -0.00948 -0.00925 1.86815 A56 1.87973 -0.00029 0.00245 0.00642 0.00888 1.88861 A57 1.89231 -0.00034 -0.00331 -0.00617 -0.00985 1.88246 D1 -1.04270 -0.00309 -0.01754 -0.15641 -0.17403 -1.21672 D2 2.59423 -0.00242 -0.05267 -0.07364 -0.12653 2.46770 D3 1.16251 -0.00065 -0.01683 -0.14986 -0.16645 0.99606 D4 -1.48375 0.00002 -0.05195 -0.06709 -0.11896 -1.60270 D5 -3.05563 -0.00106 -0.02085 -0.15215 -0.17293 3.05462 D6 0.58129 -0.00039 -0.05597 -0.06938 -0.12544 0.45585 D7 -2.88316 -0.00016 -0.02336 -0.04032 -0.06369 -2.94686 D8 -0.78414 -0.00056 -0.02444 -0.04056 -0.06500 -0.84914 D9 1.33826 -0.00080 -0.02285 -0.04939 -0.07225 1.26600 D10 1.10319 0.00096 -0.00837 -0.02567 -0.03403 1.06916 D11 -3.08097 0.00056 -0.00944 -0.02591 -0.03534 -3.11631 D12 -0.95858 0.00032 -0.00786 -0.03475 -0.04259 -1.00117 D13 -0.89449 -0.00026 -0.01461 -0.03998 -0.05460 -0.94908 D14 1.20454 -0.00066 -0.01569 -0.04022 -0.05591 1.14863 D15 -2.95625 -0.00090 -0.01411 -0.04905 -0.06316 -3.01941 D16 2.96173 0.00090 0.01043 0.03203 0.04261 3.00434 D17 -1.25717 0.00114 0.01498 0.03315 0.04817 -1.20900 D18 0.87489 0.00043 0.00150 0.01626 0.01799 0.89289 D19 -1.07565 -0.00046 0.01071 0.02170 0.03222 -1.04342 D20 0.98864 -0.00022 0.01527 0.02282 0.03778 1.02643 D21 3.12070 -0.00093 0.00178 0.00593 0.00761 3.12831 D22 0.91983 0.00012 0.01338 0.03297 0.04642 0.96625 D23 2.98411 0.00036 0.01794 0.03409 0.05198 3.03610 D24 -1.16701 -0.00035 0.00445 0.01720 0.02181 -1.14521 D25 -1.51676 -0.00125 -0.06033 -0.04991 -0.11023 -1.62699 D26 2.53788 -0.00042 -0.05874 -0.03063 -0.08930 2.44859 D27 0.55696 -0.00162 -0.06344 -0.04438 -0.10800 0.44896 D28 1.12305 -0.00111 -0.02055 -0.13548 -0.15595 0.96710 D29 -1.10550 -0.00029 -0.01895 -0.11620 -0.13502 -1.24051 D30 -3.08642 -0.00149 -0.02366 -0.12996 -0.15372 3.04304 D31 1.07859 -0.00094 0.03249 -0.16852 -0.13579 0.94279 D32 -1.15327 -0.00095 0.05864 -0.16274 -0.10431 -1.25758 D33 3.12269 -0.00070 0.03914 -0.15206 -0.11295 3.00973 D34 -1.56924 -0.00014 -0.00557 -0.08368 -0.08901 -1.65825 D35 2.48209 -0.00015 0.02058 -0.07790 -0.05753 2.42456 D36 0.47486 0.00010 0.00108 -0.06723 -0.06617 0.40869 D37 2.96181 -0.00093 0.03248 0.01755 0.04998 3.01179 D38 -1.24718 -0.00087 0.03943 0.01469 0.05398 -1.19319 D39 0.87525 -0.00134 0.03047 0.00847 0.03887 0.91412 D40 -1.09500 0.00146 0.02884 0.00978 0.03877 -1.05623 D41 0.97920 0.00152 0.03578 0.00693 0.04277 1.02198 D42 3.10163 0.00105 0.02683 0.00070 0.02766 3.12929 D43 0.90348 0.00054 0.03055 0.01296 0.04352 0.94701 D44 2.97768 0.00060 0.03749 0.01011 0.04752 3.02521 D45 -1.18307 0.00013 0.02854 0.00388 0.03241 -1.15066 D46 1.32519 -0.00133 -0.05545 -0.03565 -0.09112 1.23407 D47 -2.87517 -0.00153 -0.05146 -0.03674 -0.08827 -2.96344 D48 -0.78729 -0.00130 -0.04944 -0.02447 -0.07401 -0.86129 D49 -0.97167 0.00078 -0.04141 -0.01650 -0.05781 -1.02947 D50 1.11115 0.00058 -0.03742 -0.01759 -0.05495 1.05620 D51 -3.08415 0.00080 -0.03540 -0.00532 -0.04069 -3.12484 D52 -2.98278 0.00019 -0.04356 -0.02125 -0.06477 -3.04755 D53 -0.89996 -0.00001 -0.03958 -0.02234 -0.06191 -0.96187 D54 1.18793 0.00022 -0.03755 -0.01007 -0.04765 1.14028 D55 0.91623 -0.00159 0.05969 -0.02591 0.03365 0.94988 D56 2.98843 -0.00080 0.06040 -0.01556 0.04467 3.03310 D57 -1.23804 -0.00007 0.06845 -0.00047 0.06735 -1.17069 D58 -3.12377 -0.00012 0.03787 -0.03915 -0.00101 -3.12478 D59 -1.05157 0.00066 0.03858 -0.02880 0.01000 -1.04157 D60 1.00515 0.00140 0.04664 -0.01371 0.03268 1.03783 D61 -1.13821 -0.00031 0.04514 -0.02063 0.02492 -1.11328 D62 0.93399 0.00048 0.04585 -0.01028 0.03594 0.96993 D63 2.99071 0.00121 0.05390 0.00481 0.05862 3.04933 D64 -0.64400 -0.00183 -0.04871 -0.01431 -0.06319 -0.70720 D65 1.46592 -0.00170 -0.04983 -0.02531 -0.07531 1.39061 D66 -2.74583 -0.00133 -0.04579 -0.01326 -0.05921 -2.80504 D67 -2.96423 0.00113 -0.01379 0.00559 -0.00806 -2.97229 D68 -0.85430 0.00126 -0.01491 -0.00541 -0.02019 -0.87449 D69 1.21713 0.00163 -0.01087 0.00664 -0.00409 1.21305 D70 1.35491 -0.00138 -0.02028 -0.03276 -0.05302 1.30190 D71 -2.81834 -0.00125 -0.02140 -0.04376 -0.06514 -2.88348 D72 -0.74691 -0.00088 -0.01736 -0.03172 -0.04904 -0.79595 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.578191 0.001800 NO RMS Displacement 0.181788 0.001200 NO Predicted change in Energy=-3.294341D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260926 -0.111347 0.091715 2 7 0 0.199633 0.399202 1.386145 3 6 0 1.368472 -0.240344 2.003794 4 6 0 1.067603 -1.381517 2.998362 5 1 0 1.993140 -1.882041 3.305053 6 1 0 0.589567 -0.995623 3.904862 7 1 0 0.409286 -2.136083 2.564207 8 6 0 2.286584 0.810212 2.665165 9 1 0 1.834044 1.238754 3.566129 10 1 0 3.241397 0.363436 2.966637 11 1 0 2.483491 1.624058 1.965052 12 1 0 1.949791 -0.671649 1.179887 13 6 0 -0.823662 0.952971 2.279457 14 6 0 -2.027884 0.038065 2.597678 15 1 0 -1.709757 -0.930092 2.992034 16 1 0 -2.668590 0.505779 3.354715 17 1 0 -2.638701 -0.131197 1.703663 18 6 0 -1.330307 2.315037 1.748865 19 1 0 -0.494686 2.903114 1.360863 20 1 0 -2.061489 2.190368 0.943072 21 1 0 -1.818711 2.886813 2.545065 22 1 0 -0.320441 1.151937 3.234860 23 6 0 0.722454 0.214254 -1.046539 24 1 0 0.254200 -0.004343 -2.012405 25 1 0 1.014411 1.267127 -1.032391 26 1 0 1.630818 -0.394841 -0.982617 27 6 0 -0.619155 -1.619525 0.056164 28 1 0 -1.083039 -1.887591 -0.900864 29 1 0 0.281696 -2.233491 0.159175 30 1 0 -1.307780 -1.896969 0.859369 31 1 0 -1.179641 0.444954 -0.124012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.465716 0.000000 3 C 2.515477 1.468569 0.000000 4 C 3.439028 2.554129 1.543361 0.000000 5 H 4.306008 3.478928 2.186013 1.095994 0.000000 6 H 4.005668 2.905430 2.188881 1.095069 1.765085 7 H 3.265265 2.803471 2.197254 1.091439 1.766913 8 C 3.736539 2.481972 1.544023 2.529943 2.782766 9 H 4.275889 2.851049 2.201221 2.788479 3.135735 10 H 4.555970 3.428056 2.190768 2.787696 2.591300 11 H 3.748713 2.655450 2.172731 3.479361 3.785337 12 H 2.526921 2.062115 1.096713 2.142199 2.446069 13 C 2.497131 1.466901 2.511064 3.089262 4.125955 14 C 3.069905 2.561262 3.459110 3.428964 4.511742 15 H 3.343845 2.826954 3.305732 2.813814 3.836096 16 H 4.101811 3.480421 4.321985 4.200954 5.237927 17 H 2.872731 2.904872 4.019879 4.120222 5.204215 18 C 3.126829 2.478449 3.725368 4.579926 5.575166 19 H 3.279079 2.598518 3.710262 4.845639 5.732963 20 H 3.043802 2.918435 4.335680 5.174340 6.213170 21 H 4.175475 3.406614 4.497802 5.172517 6.152216 22 H 3.388036 2.062726 2.511254 2.898445 3.816098 23 C 1.539050 2.495094 3.150957 4.361976 4.994541 24 H 2.168900 3.422860 4.174585 5.259850 5.901273 25 H 2.188673 2.695640 3.408262 4.823392 5.448723 26 H 2.193913 2.879206 3.001891 4.139919 4.552708 27 C 1.550546 2.552356 3.105812 3.399754 4.177114 28 H 2.194567 3.479235 4.142508 4.481666 5.210819 29 H 2.191457 2.905729 2.925122 3.066674 3.598486 30 H 2.207633 2.796818 3.349096 3.237812 4.108244 31 H 1.095466 2.045742 3.389701 4.258558 5.219188 6 7 8 9 10 6 H 0.000000 7 H 1.769323 0.000000 8 C 2.770876 3.495009 0.000000 9 H 2.579904 3.797802 1.095526 0.000000 10 H 3.124022 3.798736 1.096432 1.762446 0.000000 11 H 3.769952 4.335893 1.091456 1.770223 1.779540 12 H 3.062786 2.536545 2.124944 3.058951 2.435594 13 C 2.904510 3.338187 3.137320 2.966580 4.164670 14 C 3.102949 3.266166 4.383537 4.158609 5.292194 15 H 2.474761 2.475438 4.371068 4.194282 5.117400 16 H 3.629389 4.132512 5.012176 4.566800 5.924426 17 H 4.001778 3.748377 5.105797 5.034977 6.034511 18 C 4.392575 4.848034 4.023183 3.804465 5.117832 19 H 4.779926 5.259155 3.717110 3.613347 4.794455 20 H 5.094197 5.239369 4.876082 4.791782 5.962642 21 H 4.766777 5.494890 4.602189 4.135371 5.670084 22 H 2.426733 3.434144 2.690336 2.181532 3.657919 23 C 5.098807 4.319681 4.071660 4.854064 4.740561 24 H 6.009090 5.051113 5.164663 5.929692 5.818030 25 H 5.447660 4.988339 3.936892 4.671080 4.665657 26 H 5.033150 4.135701 3.897242 4.837460 4.331923 27 C 4.082002 2.759493 4.599329 5.148572 5.225596 28 H 5.166064 3.780939 5.599023 6.183642 6.222976 29 H 3.956928 2.410383 4.423086 5.106232 4.835877 30 H 3.699646 2.431453 4.848627 5.199074 5.499548 31 H 4.630031 4.051291 4.464038 4.830068 5.394843 11 12 13 14 15 11 H 0.000000 12 H 2.484268 0.000000 13 C 3.389169 3.397129 0.000000 14 C 4.823701 4.282023 1.545467 0.000000 15 H 5.016144 4.091816 2.199740 1.092725 0.000000 16 H 5.452124 5.238860 2.181724 1.096524 1.764263 17 H 5.420894 4.649805 2.191193 1.095907 1.777940 18 C 3.881913 4.472479 1.547075 2.528180 3.495756 19 H 3.297055 4.334415 2.180619 3.476911 4.339422 20 H 4.692760 4.933314 2.202111 2.715006 3.749564 21 H 4.521052 5.359848 2.190985 2.856901 3.844530 22 H 3.114057 3.564033 1.098004 2.135900 2.514757 23 C 3.762775 2.692240 3.741447 4.568995 4.851313 24 H 4.841652 3.675740 4.527507 5.144179 5.455139 25 H 3.357121 3.086740 3.800730 4.893215 5.333372 26 H 3.673112 2.203359 4.299092 5.137316 5.219558 27 C 4.877612 2.959850 3.406258 3.345357 3.206877 28 H 5.767607 3.873771 4.272062 4.103740 4.057614 29 H 4.794765 2.502748 3.983837 4.054680 3.699976 30 H 5.290927 3.495128 3.220742 2.699005 2.375857 31 H 4.378699 3.569355 2.482230 2.879700 3.446957 16 17 18 19 20 16 H 0.000000 17 H 1.769916 0.000000 18 C 2.764628 2.774526 0.000000 19 H 3.801121 3.731133 1.092997 0.000000 20 H 3.003737 2.510246 1.095204 1.771278 0.000000 21 H 2.654647 3.238630 1.095172 1.776413 1.763621 22 H 2.438378 3.060282 2.140283 2.570769 3.059719 23 C 5.563739 4.356639 4.054799 3.808803 3.951445 24 H 6.132610 4.711065 4.694395 4.515869 4.349025 25 H 5.778481 4.773524 3.785658 3.268255 3.770410 26 H 6.173206 5.051178 4.855172 4.570139 4.901501 27 C 4.426910 3.001323 4.341860 4.708715 4.169199 28 H 5.133434 3.505505 4.974363 5.330331 4.581180 29 H 5.139967 3.915840 5.080824 5.332123 5.067104 30 H 3.721794 2.366883 4.304963 4.894223 4.157092 31 H 3.784469 2.408568 2.650958 2.952384 2.227733 21 22 23 24 25 21 H 0.000000 22 H 2.393831 0.000000 23 C 5.147787 4.505248 0.000000 24 H 5.781547 5.403794 1.095420 0.000000 25 H 4.842330 4.472643 1.092694 1.776228 0.000000 26 H 5.925626 4.897657 1.095540 1.762961 1.773294 27 C 5.285891 4.227805 2.525592 2.765961 3.490881 28 H 5.933850 5.188882 2.774667 2.563270 3.790625 29 H 6.026749 4.613408 2.763959 3.112172 3.769751 30 H 5.097764 3.989188 3.494510 3.777421 4.356930 31 H 3.673562 3.538371 2.126556 2.413254 2.512964 26 27 28 29 30 26 H 0.000000 27 C 2.764290 0.000000 28 H 3.098388 1.096791 0.000000 29 H 2.550383 1.095034 1.762336 0.000000 30 H 3.779506 1.093763 1.774547 1.769168 0.000000 31 H 3.056327 2.146784 2.460406 3.064272 2.543238 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.166010 -0.844231 -0.124282 2 7 0 0.015459 -0.001189 -0.328570 3 6 0 1.336286 -0.591548 -0.076410 4 6 0 1.910894 -0.381840 1.340562 5 1 0 2.829876 -0.963542 1.475834 6 1 0 2.162924 0.670336 1.509628 7 1 0 1.205577 -0.688993 2.114787 8 6 0 2.358829 -0.128172 -1.136456 9 1 0 2.621501 0.928557 -1.016027 10 1 0 3.290399 -0.701411 -1.060707 11 1 0 1.942759 -0.261965 -2.136587 12 1 0 1.219405 -1.672052 -0.223475 13 6 0 -0.146637 1.434872 -0.077064 14 6 0 -0.707080 1.832409 1.307254 15 1 0 -0.120723 1.401142 2.122265 16 1 0 -0.682245 2.922132 1.426632 17 1 0 -1.748726 1.509649 1.415935 18 6 0 -0.997064 2.090164 -1.190979 19 1 0 -0.719888 1.682254 -2.166390 20 1 0 -2.067641 1.914715 -1.040800 21 1 0 -0.845292 3.174585 -1.210949 22 1 0 0.857932 1.872750 -0.145735 23 6 0 -1.279820 -1.954758 -1.183740 24 1 0 -2.264886 -2.429175 -1.116528 25 1 0 -1.154028 -1.556924 -2.193634 26 1 0 -0.531770 -2.739924 -1.028354 27 6 0 -1.313870 -1.457423 1.292166 28 1 0 -2.285318 -1.954517 1.402328 29 1 0 -0.543680 -2.215804 1.467565 30 1 0 -1.225563 -0.701727 2.077942 31 1 0 -2.021998 -0.178598 -0.280043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1786874 1.1673908 0.9356822 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 619.2977583524 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.824313 -0.003514 -0.008015 -0.566066 Ang= -68.96 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.349308990 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.001678106 -0.002867836 -0.000480102 2 7 0.001128598 -0.001989091 0.000673825 3 6 0.002575449 0.001316084 0.001158107 4 6 0.000348450 0.000173082 0.000472935 5 1 0.001005112 0.000358640 0.000349864 6 1 -0.000481765 -0.000097292 0.001007558 7 1 -0.000351194 -0.001022877 -0.000418176 8 6 -0.000977560 -0.001961890 -0.000602890 9 1 -0.000599572 0.000485054 0.000369867 10 1 -0.000031706 -0.000590327 -0.000136673 11 1 0.001133902 0.001431358 -0.000960641 12 1 -0.001556720 -0.000142185 -0.000571351 13 6 -0.001560497 0.004221481 0.000858979 14 6 0.000690132 0.000968758 0.000720200 15 1 -0.000159121 -0.000789288 -0.000156182 16 1 -0.000740978 0.000995351 -0.000506442 17 1 -0.000721433 -0.000739652 0.000835224 18 6 0.001305017 -0.001293434 0.002023487 19 1 0.000712443 0.000576399 0.000669185 20 1 -0.000359196 0.000016225 -0.001062864 21 1 -0.001374997 -0.000039139 0.000609250 22 1 0.000592831 0.000067527 -0.002003644 23 6 -0.001068062 -0.001180323 0.000277333 24 1 0.000448305 -0.000262428 -0.001157965 25 1 -0.000388109 0.001163914 0.000849003 26 1 0.001095152 0.000192936 -0.000073118 27 6 0.001090879 0.001157588 -0.000554256 28 1 -0.000245874 0.000532898 -0.000339831 29 1 0.000757627 -0.000982938 0.000100752 30 1 -0.000112048 0.000375355 -0.001481936 31 1 -0.000476958 -0.000073951 -0.000469499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221481 RMS 0.001054161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884929 RMS 0.001076640 Search for a local minimum. Step number 21 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -2.92D-03 DEPred=-3.29D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 5.0454D+00 1.9877D+00 Trust test= 8.88D-01 RLast= 6.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00230 0.00234 0.00242 0.00261 Eigenvalues --- 0.00365 0.00490 0.00711 0.01198 0.01577 Eigenvalues --- 0.03450 0.04354 0.04391 0.04714 0.04970 Eigenvalues --- 0.05243 0.05289 0.05301 0.05358 0.05399 Eigenvalues --- 0.05416 0.05458 0.05474 0.05494 0.05530 Eigenvalues --- 0.05551 0.05564 0.05905 0.06135 0.06509 Eigenvalues --- 0.06534 0.12737 0.13907 0.15249 0.15532 Eigenvalues --- 0.15635 0.15957 0.15990 0.16001 0.16004 Eigenvalues --- 0.16006 0.16009 0.16020 0.16023 0.16040 Eigenvalues --- 0.16107 0.16179 0.16416 0.16609 0.17529 Eigenvalues --- 0.18640 0.19394 0.20066 0.21813 0.24076 Eigenvalues --- 0.27024 0.27572 0.27707 0.27821 0.28216 Eigenvalues --- 0.28719 0.29679 0.30222 0.31940 0.32026 Eigenvalues --- 0.32042 0.32063 0.32102 0.32126 0.32134 Eigenvalues --- 0.32180 0.32208 0.32240 0.32295 0.32315 Eigenvalues --- 0.32418 0.32433 0.32479 0.32607 0.32733 Eigenvalues --- 0.32836 0.33061 0.33533 0.34977 0.41819 Eigenvalues --- 0.45830 0.57280 RFO step: Lambda=-2.53926834D-03 EMin= 1.73480120D-03 Quartic linear search produced a step of 0.11962. Iteration 1 RMS(Cart)= 0.13509433 RMS(Int)= 0.00555479 Iteration 2 RMS(Cart)= 0.00879508 RMS(Int)= 0.00015914 Iteration 3 RMS(Cart)= 0.00002176 RMS(Int)= 0.00015823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76980 0.00379 -0.00282 0.01013 0.00731 2.77711 R2 2.90838 0.00012 -0.00116 0.00030 -0.00086 2.90752 R3 2.93011 -0.00133 0.00090 -0.00719 -0.00629 2.92381 R4 2.07013 0.00045 0.00020 0.00155 0.00175 2.07188 R5 2.77519 0.00114 -0.00119 0.00269 0.00150 2.77669 R6 2.77204 0.00382 -0.00184 0.00216 0.00031 2.77235 R7 2.91653 0.00125 -0.00061 0.00247 0.00186 2.91839 R8 2.91778 -0.00128 0.00064 -0.00253 -0.00189 2.91589 R9 2.07249 -0.00034 0.00059 -0.00427 -0.00368 2.06880 R10 2.07113 0.00078 -0.00094 -0.00006 -0.00100 2.07013 R11 2.06938 0.00102 -0.00014 0.00340 0.00326 2.07264 R12 2.06252 0.00108 -0.00067 0.00231 0.00164 2.06416 R13 2.07024 0.00074 -0.00065 0.00118 0.00053 2.07078 R14 2.07196 0.00017 -0.00014 0.00104 0.00090 2.07286 R15 2.06255 0.00189 -0.00078 0.00415 0.00337 2.06592 R16 2.92051 0.00064 -0.00022 -0.00286 -0.00308 2.91743 R17 2.92355 -0.00149 0.00042 -0.00277 -0.00235 2.92120 R18 2.07493 -0.00146 0.00072 -0.00319 -0.00247 2.07246 R19 2.06495 0.00059 -0.00018 0.00149 0.00132 2.06627 R20 2.07213 0.00051 -0.00077 0.00009 -0.00068 2.07145 R21 2.07096 -0.00016 -0.00014 0.00080 0.00066 2.07162 R22 2.06547 0.00062 -0.00024 0.00058 0.00034 2.06580 R23 2.06964 0.00103 -0.00085 0.00184 0.00100 2.07063 R24 2.06958 0.00103 -0.00054 0.00245 0.00191 2.07149 R25 2.07004 0.00088 -0.00035 0.00219 0.00184 2.07188 R26 2.06489 0.00102 -0.00014 0.00179 0.00165 2.06654 R27 2.07027 0.00081 -0.00035 0.00036 0.00001 2.07028 R28 2.07263 0.00027 -0.00044 0.00044 -0.00001 2.07263 R29 2.06931 0.00119 -0.00066 0.00263 0.00197 2.07129 R30 2.06691 -0.00111 0.00025 -0.00181 -0.00156 2.06536 A1 1.95918 -0.00314 -0.00071 0.00663 0.00595 1.96512 A2 2.01712 0.00388 -0.00471 -0.00067 -0.00536 2.01176 A3 1.83439 0.00018 0.00148 0.00913 0.01063 1.84501 A4 1.91393 -0.00085 0.00402 -0.00359 0.00041 1.91434 A5 1.85749 0.00059 -0.00054 -0.00918 -0.00978 1.84771 A6 1.87096 -0.00073 0.00067 -0.00312 -0.00247 1.86849 A7 2.05989 -0.00204 -0.00106 0.02358 0.02179 2.08168 A8 2.03769 0.00381 -0.00036 0.02143 0.02030 2.05799 A9 2.05273 -0.00102 -0.00128 -0.00646 -0.00894 2.04378 A10 2.02403 0.00168 -0.00354 -0.00061 -0.00414 2.01989 A11 1.93597 -0.00017 0.00164 0.00129 0.00288 1.93884 A12 1.85165 -0.00090 0.00184 -0.00003 0.00181 1.85346 A13 1.92089 -0.00114 -0.00071 -0.00153 -0.00224 1.91865 A14 1.87199 -0.00006 0.00082 0.00096 0.00179 1.87379 A15 1.84855 0.00053 0.00041 0.00004 0.00043 1.84898 A16 1.93198 -0.00103 0.00194 -0.00336 -0.00142 1.93056 A17 1.93691 0.00078 -0.00208 0.00557 0.00349 1.94040 A18 1.95243 0.00034 0.00010 0.00078 0.00086 1.95329 A19 1.87332 -0.00012 0.00043 -0.00371 -0.00327 1.87005 A20 1.88067 0.00029 -0.00003 0.00126 0.00122 1.88189 A21 1.88558 -0.00029 -0.00032 -0.00079 -0.00112 1.88446 A22 1.95282 -0.00017 -0.00093 0.00021 -0.00073 1.95209 A23 1.93729 -0.00101 0.00140 0.00197 0.00337 1.94066 A24 1.91756 0.00108 -0.00098 -0.00066 -0.00165 1.91591 A25 1.86816 0.00052 0.00000 -0.00042 -0.00041 1.86774 A26 1.88638 -0.00024 -0.00059 -0.00202 -0.00264 1.88375 A27 1.89980 -0.00018 0.00116 0.00086 0.00202 1.90182 A28 2.03249 0.00113 -0.00519 -0.00287 -0.00805 2.02444 A29 1.93046 0.00108 -0.00027 0.01104 0.01072 1.94118 A30 1.85312 -0.00096 0.00087 -0.00217 -0.00123 1.85189 A31 1.91414 -0.00131 0.00070 -0.00135 -0.00072 1.91343 A32 1.86003 0.00032 0.00406 0.00120 0.00526 1.86529 A33 1.86395 -0.00041 0.00058 -0.00688 -0.00633 1.85762 A34 1.95192 0.00043 -0.00108 0.00565 0.00452 1.95644 A35 1.92297 -0.00083 0.00474 -0.00407 0.00068 1.92365 A36 1.93666 0.00172 -0.00467 0.00304 -0.00165 1.93501 A37 1.87430 0.00047 -0.00090 0.00258 0.00167 1.87597 A38 1.89635 -0.00105 0.00017 -0.00337 -0.00328 1.89306 A39 1.87907 -0.00083 0.00201 -0.00420 -0.00214 1.87694 A40 1.92312 -0.00017 -0.00142 0.00002 -0.00140 1.92171 A41 1.95062 0.00026 0.00044 0.00083 0.00127 1.95189 A42 1.93517 -0.00030 0.00026 0.00061 0.00087 1.93603 A43 1.88649 0.00015 -0.00061 0.00009 -0.00052 1.88597 A44 1.89455 0.00023 0.00023 0.00082 0.00105 1.89559 A45 1.87192 -0.00015 0.00116 -0.00243 -0.00127 1.87065 A46 1.91428 0.00148 -0.00056 0.00895 0.00835 1.92262 A47 1.94443 -0.00200 -0.00089 -0.01102 -0.01188 1.93254 A48 1.94874 0.00085 0.00026 0.01021 0.01044 1.95918 A49 1.89432 0.00021 0.00063 -0.00161 -0.00096 1.89337 A50 1.87018 -0.00071 0.00098 -0.00317 -0.00227 1.86791 A51 1.88959 0.00019 -0.00033 -0.00347 -0.00377 1.88581 A52 1.93419 -0.00115 0.00420 0.00097 0.00516 1.93935 A53 1.93172 0.00087 -0.00099 0.00243 0.00141 1.93313 A54 1.95557 0.00020 -0.00197 -0.00401 -0.00600 1.94957 A55 1.86815 0.00017 -0.00111 0.00270 0.00158 1.86973 A56 1.88861 -0.00005 0.00106 -0.00317 -0.00210 1.88652 A57 1.88246 -0.00003 -0.00118 0.00128 0.00006 1.88252 D1 -1.21672 -0.00036 -0.02082 -0.03222 -0.05261 -1.26933 D2 2.46770 -0.00145 -0.01514 -0.10195 -0.11751 2.35019 D3 0.99606 -0.00101 -0.01991 -0.03187 -0.05134 0.94473 D4 -1.60270 -0.00210 -0.01423 -0.10161 -0.11623 -1.71894 D5 3.05462 0.00038 -0.02069 -0.02987 -0.05016 3.00446 D6 0.45585 -0.00071 -0.01500 -0.09960 -0.11505 0.34080 D7 -2.94686 0.00102 -0.00762 -0.02821 -0.03579 -2.98265 D8 -0.84914 0.00098 -0.00778 -0.03138 -0.03915 -0.88829 D9 1.26600 0.00042 -0.00864 -0.03644 -0.04510 1.22090 D10 1.06916 -0.00098 -0.00407 -0.02967 -0.03371 1.03545 D11 -3.11631 -0.00102 -0.00423 -0.03285 -0.03706 3.12981 D12 -1.00117 -0.00159 -0.00509 -0.03790 -0.04302 -1.04418 D13 -0.94908 -0.00002 -0.00653 -0.01929 -0.02581 -0.97489 D14 1.14863 -0.00006 -0.00669 -0.02246 -0.02916 1.11947 D15 -3.01941 -0.00063 -0.00756 -0.02751 -0.03512 -3.05453 D16 3.00434 0.00122 0.00510 0.00861 0.01372 3.01805 D17 -1.20900 0.00125 0.00576 0.01414 0.01991 -1.18909 D18 0.89289 0.00195 0.00215 0.01473 0.01692 0.90980 D19 -1.04342 -0.00065 0.00385 0.01404 0.01786 -1.02556 D20 1.02643 -0.00062 0.00452 0.01957 0.02406 1.05049 D21 3.12831 0.00008 0.00091 0.02016 0.02107 -3.13381 D22 0.96625 -0.00078 0.00555 -0.00030 0.00525 0.97150 D23 3.03610 -0.00075 0.00622 0.00523 0.01145 3.04754 D24 -1.14521 -0.00005 0.00261 0.00583 0.00845 -1.13675 D25 -1.62699 -0.00225 -0.01319 -0.17372 -0.18678 -1.81377 D26 2.44859 -0.00192 -0.01068 -0.17223 -0.18277 2.26582 D27 0.44896 -0.00196 -0.01292 -0.17290 -0.18571 0.26325 D28 0.96710 0.00036 -0.01865 -0.09460 -0.11339 0.85371 D29 -1.24051 0.00068 -0.01615 -0.09311 -0.10937 -1.34989 D30 3.04304 0.00064 -0.01839 -0.09378 -0.11231 2.93073 D31 0.94279 0.00002 -0.01624 0.03221 0.01580 0.95860 D32 -1.25758 -0.00006 -0.01248 0.02663 0.01397 -1.24361 D33 3.00973 0.00041 -0.01351 0.03043 0.01677 3.02650 D34 -1.65825 -0.00074 -0.01065 -0.04673 -0.05721 -1.71545 D35 2.42456 -0.00082 -0.00688 -0.05230 -0.05903 2.36553 D36 0.40869 -0.00034 -0.00791 -0.04850 -0.05624 0.35245 D37 3.01179 0.00018 0.00598 0.04591 0.05188 3.06367 D38 -1.19319 -0.00012 0.00646 0.04269 0.04912 -1.14407 D39 0.91412 0.00029 0.00465 0.04609 0.05072 0.96484 D40 -1.05623 0.00032 0.00464 0.04584 0.05050 -1.00573 D41 1.02198 0.00001 0.00512 0.04262 0.04774 1.06972 D42 3.12929 0.00043 0.00331 0.04601 0.04934 -3.10455 D43 0.94701 0.00033 0.00521 0.04563 0.05084 0.99785 D44 3.02521 0.00003 0.00568 0.04241 0.04809 3.07329 D45 -1.15066 0.00044 0.00388 0.04581 0.04968 -1.10098 D46 1.23407 0.00062 -0.01090 -0.04446 -0.05536 1.17870 D47 -2.96344 0.00048 -0.01056 -0.04352 -0.05409 -3.01753 D48 -0.86129 0.00031 -0.00885 -0.04161 -0.05047 -0.91177 D49 -1.02947 -0.00057 -0.00691 -0.04344 -0.05034 -1.07981 D50 1.05620 -0.00071 -0.00657 -0.04250 -0.04906 1.00714 D51 -3.12484 -0.00088 -0.00487 -0.04059 -0.04545 3.11290 D52 -3.04755 -0.00023 -0.00775 -0.04384 -0.05158 -3.09912 D53 -0.96187 -0.00037 -0.00741 -0.04289 -0.05030 -1.01217 D54 1.14028 -0.00054 -0.00570 -0.04098 -0.04669 1.09359 D55 0.94988 -0.00040 0.00403 0.05373 0.05774 1.00762 D56 3.03310 -0.00008 0.00534 0.05791 0.06324 3.09634 D57 -1.17069 -0.00057 0.00806 0.05199 0.05998 -1.11071 D58 -3.12478 0.00087 -0.00012 0.06546 0.06535 -3.05943 D59 -1.04157 0.00118 0.00120 0.06964 0.07085 -0.97071 D60 1.03783 0.00070 0.00391 0.06372 0.06759 1.10543 D61 -1.11328 -0.00010 0.00298 0.05736 0.06038 -1.05290 D62 0.96993 0.00022 0.00430 0.06154 0.06588 1.03581 D63 3.04933 -0.00026 0.00701 0.05561 0.06262 3.11195 D64 -0.70720 0.00009 -0.00756 -0.09755 -0.10512 -0.81231 D65 1.39061 0.00034 -0.00901 -0.09688 -0.10589 1.28472 D66 -2.80504 0.00011 -0.00708 -0.09898 -0.10607 -2.91111 D67 -2.97229 -0.00122 -0.00096 -0.10130 -0.10225 -3.07455 D68 -0.87449 -0.00098 -0.00241 -0.10062 -0.10303 -0.97751 D69 1.21305 -0.00120 -0.00049 -0.10273 -0.10321 1.10984 D70 1.30190 -0.00073 -0.00634 -0.09833 -0.10468 1.19722 D71 -2.88348 -0.00048 -0.00779 -0.09766 -0.10545 -2.98894 D72 -0.79595 -0.00070 -0.00587 -0.09976 -0.10563 -0.90158 Item Value Threshold Converged? Maximum Force 0.003885 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.527992 0.001800 NO RMS Displacement 0.135694 0.001200 NO Predicted change in Energy=-1.824593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272124 -0.132045 0.079873 2 7 0 0.167005 0.326242 1.405322 3 6 0 1.335012 -0.306242 2.033611 4 6 0 1.026097 -1.306481 3.168996 5 1 0 1.946010 -1.784995 3.522302 6 1 0 0.573356 -0.800582 4.030419 7 1 0 0.343076 -2.094350 2.843608 8 6 0 2.342492 0.753672 2.526033 9 1 0 1.941203 1.341731 3.359068 10 1 0 3.268972 0.285553 2.880592 11 1 0 2.581661 1.442988 1.711901 12 1 0 1.845876 -0.860711 1.239830 13 6 0 -0.840454 0.906936 2.299809 14 6 0 -2.079312 0.030384 2.583204 15 1 0 -1.808580 -0.937204 3.014539 16 1 0 -2.744633 0.533460 3.294424 17 1 0 -2.650811 -0.146661 1.664608 18 6 0 -1.292124 2.299879 1.804531 19 1 0 -0.421331 2.904028 1.536653 20 1 0 -1.940177 2.228873 0.923841 21 1 0 -1.858066 2.827066 2.581320 22 1 0 -0.337481 1.067488 3.261051 23 6 0 0.676005 0.317939 -1.045224 24 1 0 0.232546 0.098121 -2.023540 25 1 0 0.865924 1.393170 -0.984398 26 1 0 1.640692 -0.199858 -1.006720 27 6 0 -0.537582 -1.651681 -0.038933 28 1 0 -0.978807 -1.900870 -1.011644 29 1 0 0.397504 -2.217212 0.045760 30 1 0 -1.215393 -2.005805 0.741889 31 1 0 -1.224736 0.376596 -0.109567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469584 0.000000 3 C 2.535808 1.469361 0.000000 4 C 3.550684 2.552326 1.544346 0.000000 5 H 4.416184 3.479049 2.185459 1.095464 0.000000 6 H 4.094947 2.885479 2.193566 1.096795 1.763925 7 H 3.444901 2.821158 2.199401 1.092306 1.767972 8 C 3.688415 2.484236 1.543021 2.527949 2.755826 9 H 4.221841 2.827740 2.200027 2.808304 3.130987 10 H 4.534068 3.435153 2.192670 2.765545 2.539525 11 H 3.645317 2.677998 2.171966 3.478862 3.755193 12 H 2.522376 2.062729 1.094763 2.142995 2.464550 13 C 2.516067 1.467067 2.505057 3.023030 4.062679 14 C 3.091759 2.553601 3.474619 3.431315 4.514502 15 H 3.408994 2.844083 3.352984 2.862798 3.882463 16 H 4.109688 3.476965 4.351810 4.197561 5.237299 17 H 2.858277 2.868964 4.006047 4.138601 5.221679 18 C 3.151047 2.486698 3.707585 4.499082 5.488392 19 H 3.370787 2.647332 3.692904 4.742148 5.615518 20 H 3.011414 2.879591 4.287803 5.132078 6.161622 21 H 4.186738 3.426076 4.507033 5.074442 6.052070 22 H 3.400448 2.060990 2.488167 2.739261 3.663229 23 C 1.538596 2.502863 3.209847 4.530005 5.186284 24 H 2.175320 3.437067 4.223673 5.437376 6.102331 25 H 2.180391 2.708798 3.495200 4.956253 5.619401 26 H 2.200943 2.875150 3.057511 4.363364 4.808110 27 C 1.547216 2.548430 3.100363 3.585395 4.343777 28 H 2.195348 3.480609 4.143690 4.674471 5.396726 29 H 2.190317 2.893216 2.912435 3.313481 3.830277 30 H 2.199773 2.790988 3.325902 3.377007 4.215913 31 H 1.096390 2.057758 3.407607 4.318329 5.283614 6 7 8 9 10 6 H 0.000000 7 H 1.770703 0.000000 8 C 2.794409 3.494245 0.000000 9 H 2.628920 3.824443 1.095807 0.000000 10 H 3.125402 3.771760 1.096911 1.762788 0.000000 11 H 3.800318 4.336449 1.093238 1.770197 1.782664 12 H 3.067623 2.520393 2.123010 3.057941 2.455854 13 C 2.812381 3.271724 3.194653 3.008104 4.196523 14 C 3.133942 3.232688 4.480934 4.299551 5.362620 15 H 2.593126 2.449046 4.508780 4.401490 5.224424 16 H 3.651084 4.079531 5.149540 4.755475 6.032924 17 H 4.052151 3.761236 5.146428 5.115964 6.058816 18 C 4.248229 4.802376 4.015190 3.713359 5.100884 19 H 4.575195 5.222665 3.638904 3.368016 4.720267 20 H 5.014606 5.252524 4.804632 4.667168 5.894116 21 H 4.601253 5.397606 4.684731 4.152776 5.730215 22 H 2.216131 3.261080 2.796603 2.297219 3.709808 23 C 5.198440 4.588354 3.964961 4.695387 4.704950 24 H 6.129783 5.339314 5.057690 5.782606 5.771094 25 H 5.481472 5.204786 3.861650 4.474882 4.683973 26 H 5.183903 4.483072 3.725867 4.639710 4.242419 27 C 4.303276 3.046401 4.545283 5.162489 5.173621 28 H 5.389086 4.080169 5.531073 6.176086 6.162270 29 H 4.232644 2.801073 4.331383 5.101675 4.748203 30 H 3.932762 2.617993 4.843183 5.293365 5.471188 31 H 4.664587 4.157505 4.451256 4.794380 5.398402 11 12 13 14 15 11 H 0.000000 12 H 2.463992 0.000000 13 C 3.513382 3.385926 0.000000 14 C 4.947655 4.243325 1.543835 0.000000 15 H 5.161046 4.063310 2.202035 1.093423 0.000000 16 H 5.630367 5.218989 2.180515 1.096163 1.765612 17 H 5.468819 4.572800 2.188821 1.096254 1.776689 18 C 3.968507 4.489461 1.545832 2.525194 3.494217 19 H 3.344145 4.404723 2.178634 3.478793 4.343233 20 H 4.656787 4.896894 2.202316 2.757933 3.796364 21 H 4.731039 5.396153 2.191274 2.805420 3.789440 22 H 3.325997 3.545467 1.096697 2.137531 2.498738 23 C 3.535392 2.824763 3.719651 4.565079 4.922420 24 H 4.613082 3.764542 4.527345 5.154742 5.533564 25 H 3.196290 3.314736 3.732850 4.822798 5.345569 26 H 3.312894 2.350705 4.279511 5.174843 5.348989 27 C 4.729912 2.818110 3.479650 3.475899 3.383726 28 H 5.592496 3.758976 4.343804 4.226557 4.222242 29 H 4.576421 2.315962 4.046428 4.198205 3.913933 30 H 5.220414 3.306139 3.324418 2.877996 2.580448 31 H 4.352424 3.574976 2.496803 2.846257 3.439038 16 17 18 19 20 16 H 0.000000 17 H 1.768522 0.000000 18 C 2.729432 2.801993 0.000000 19 H 3.755940 3.780695 1.093177 0.000000 20 H 3.023448 2.587836 1.095732 1.771515 0.000000 21 H 2.560302 3.211208 1.096183 1.778049 1.764033 22 H 2.465904 3.061745 2.133443 2.520607 3.062678 23 C 5.529897 4.315871 3.990328 3.815506 3.791212 24 H 6.110144 4.687867 4.671882 4.579917 4.236494 25 H 5.664234 4.664304 3.641074 3.208647 3.494850 26 H 6.186169 5.055277 4.770034 4.511629 4.737977 27 C 4.556006 3.103687 4.425214 4.821874 4.237087 28 H 5.252269 3.610426 5.067080 5.467324 4.661021 29 H 5.290846 4.024932 5.133442 5.396327 5.099358 30 H 3.911762 2.523539 4.435539 5.036729 4.300107 31 H 3.731200 2.335634 2.714282 3.121443 2.238463 21 22 23 24 25 21 H 0.000000 22 H 2.422875 0.000000 23 C 5.086162 4.486979 0.000000 24 H 5.746523 5.402916 1.096393 0.000000 25 H 4.710682 4.424714 1.093567 1.777114 0.000000 26 H 5.854708 4.871674 1.095545 1.762268 1.771582 27 C 5.354304 4.280633 2.522859 2.755643 3.483511 28 H 6.002988 5.241982 2.768148 2.547012 3.775509 29 H 6.079589 4.654842 2.773951 3.109660 3.783583 30 H 5.210871 4.069649 3.488688 3.764390 4.343383 31 H 3.694155 3.553255 2.119365 2.421675 2.483870 26 27 28 29 30 26 H 0.000000 27 C 2.790928 0.000000 28 H 3.123338 1.096787 0.000000 29 H 2.592865 1.096077 1.764202 0.000000 30 H 3.804774 1.092939 1.772530 1.769386 0.000000 31 H 3.057427 2.142680 2.461925 3.063271 2.530000 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.440884 -0.246868 -0.026126 2 7 0 -0.006673 -0.023925 -0.256369 3 6 0 0.939738 -1.120162 -0.008184 4 6 0 1.766492 -1.010812 1.291632 5 1 0 2.383404 -1.904997 1.432681 6 1 0 2.446483 -0.150923 1.257528 7 1 0 1.129318 -0.901899 2.172133 8 6 0 1.880272 -1.325322 -1.214094 9 1 0 2.561878 -0.477878 -1.348427 10 1 0 2.501878 -2.219760 -1.084476 11 1 0 1.291051 -1.431614 -2.128801 12 1 0 0.338590 -2.032349 0.062818 13 6 0 0.505717 1.344315 -0.123477 14 6 0 0.214290 2.048492 1.219144 15 1 0 0.610334 1.489400 2.071281 16 1 0 0.676481 3.042342 1.233795 17 1 0 -0.864029 2.183438 1.363334 18 6 0 0.028498 2.236501 -1.292178 19 1 0 0.168721 1.716486 -2.243470 20 1 0 -1.032067 2.496009 -1.200054 21 1 0 0.590630 3.177120 -1.321515 22 1 0 1.596180 1.270980 -0.214346 23 6 0 -2.078975 -1.146388 -1.098963 24 1 0 -3.169357 -1.155495 -0.984663 25 1 0 -1.838568 -0.782746 -2.101888 26 1 0 -1.739976 -2.185488 -1.024347 27 6 0 -1.809851 -0.772567 1.381489 28 1 0 -2.897339 -0.795760 1.522102 29 1 0 -1.444288 -1.796285 1.522030 30 1 0 -1.378794 -0.151393 2.170697 31 1 0 -1.915596 0.735152 -0.137286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1731650 1.1528142 0.9272580 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.4979348608 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.90D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973010 0.027389 -0.020596 0.228205 Ang= 26.68 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.350265319 A.U. after 11 cycles NFock= 11 Conv=0.86D-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 -0.001090866 -0.002881432 0.000356011 2 7 -0.000572510 -0.001111741 0.001377778 3 6 0.002330277 0.001238996 -0.000053434 4 6 -0.000534293 0.000511096 -0.000330592 5 1 0.001069768 0.000101483 -0.000107562 6 1 0.000256311 -0.000716093 -0.000121847 7 1 -0.000856971 -0.001095184 -0.000946490 8 6 -0.000812393 -0.000254974 -0.000604503 9 1 -0.001187657 0.000539611 0.000287813 10 1 0.000136685 -0.000417903 -0.000482187 11 1 0.001062238 0.000612527 -0.000131116 12 1 -0.000585431 -0.001290064 -0.001155207 13 6 -0.002407182 0.004548201 -0.001293431 14 6 0.000308346 -0.000021475 -0.000019560 15 1 0.000532871 -0.000703888 -0.000610428 16 1 -0.000683165 0.000675405 -0.000139058 17 1 -0.000620281 -0.000676244 0.000671351 18 6 0.001449964 -0.001274867 0.001289189 19 1 0.000507677 0.000724990 0.000241599 20 1 -0.000035915 -0.000272169 -0.000912229 21 1 -0.000636710 -0.000265326 0.000319147 22 1 0.000622813 0.000386084 -0.001216037 23 6 0.000382654 0.001070473 0.000204876 24 1 0.000066028 -0.000087634 -0.000462353 25 1 -0.000042685 0.000707141 0.000174550 26 1 0.001031376 -0.000427099 0.001283286 27 6 0.001127024 0.000563178 0.001038899 28 1 0.000062435 0.000764204 -0.000264875 29 1 0.000191158 -0.000839696 0.000182907 30 1 -0.001021616 0.000018017 0.000300409 31 1 -0.000049948 -0.000125616 0.001123093 ------------------------------------------------------------------- Cartesian Forces: Max 0.004548201 RMS 0.000963449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006408838 RMS 0.001085119 Search for a local minimum. Step number 22 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -9.56D-04 DEPred=-1.82D-03 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 5.0454D+00 1.8887D+00 Trust test= 5.24D-01 RLast= 6.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.00230 0.00238 0.00255 0.00277 Eigenvalues --- 0.00408 0.00653 0.00851 0.01177 0.01547 Eigenvalues --- 0.03385 0.04370 0.04402 0.04678 0.04989 Eigenvalues --- 0.05220 0.05269 0.05301 0.05347 0.05398 Eigenvalues --- 0.05419 0.05459 0.05472 0.05476 0.05499 Eigenvalues --- 0.05537 0.05620 0.05875 0.06159 0.06446 Eigenvalues --- 0.06494 0.12619 0.13907 0.15247 0.15344 Eigenvalues --- 0.15734 0.15941 0.15984 0.15994 0.16002 Eigenvalues --- 0.16005 0.16009 0.16022 0.16027 0.16064 Eigenvalues --- 0.16098 0.16150 0.16258 0.16428 0.17446 Eigenvalues --- 0.18995 0.19977 0.20393 0.21984 0.23750 Eigenvalues --- 0.27049 0.27583 0.27707 0.27820 0.28182 Eigenvalues --- 0.28634 0.29796 0.30449 0.31910 0.31997 Eigenvalues --- 0.32045 0.32071 0.32102 0.32122 0.32135 Eigenvalues --- 0.32178 0.32211 0.32239 0.32294 0.32324 Eigenvalues --- 0.32375 0.32434 0.32505 0.32580 0.32738 Eigenvalues --- 0.32860 0.33059 0.33211 0.34552 0.44389 Eigenvalues --- 0.45546 0.55288 RFO step: Lambda=-1.59871862D-03 EMin= 1.74573760D-03 Quartic linear search produced a step of -0.19109. Iteration 1 RMS(Cart)= 0.08120017 RMS(Int)= 0.00209557 Iteration 2 RMS(Cart)= 0.00299980 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00007602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77711 -0.00335 -0.00140 0.00112 -0.00028 2.77683 R2 2.90752 0.00037 0.00016 0.00245 0.00261 2.91014 R3 2.92381 -0.00066 0.00120 -0.00349 -0.00229 2.92153 R4 2.07188 -0.00021 -0.00033 0.00259 0.00226 2.07413 R5 2.77669 -0.00052 -0.00029 0.00371 0.00342 2.78011 R6 2.77235 0.00089 -0.00006 0.00150 0.00144 2.77380 R7 2.91839 -0.00033 -0.00036 0.00407 0.00371 2.92210 R8 2.91589 -0.00049 0.00036 -0.00301 -0.00264 2.91324 R9 2.06880 0.00122 0.00070 0.00068 0.00138 2.07018 R10 2.07013 0.00082 0.00019 0.00050 0.00069 2.07082 R11 2.07264 -0.00054 -0.00062 0.00249 0.00186 2.07450 R12 2.06416 0.00161 -0.00031 0.00349 0.00318 2.06734 R13 2.07078 0.00094 -0.00010 0.00205 0.00195 2.07273 R14 2.07286 0.00014 -0.00017 0.00023 0.00005 2.07291 R15 2.06592 0.00072 -0.00064 0.00441 0.00376 2.06968 R16 2.91743 0.00077 0.00059 0.00517 0.00576 2.92318 R17 2.92120 -0.00167 0.00045 -0.01016 -0.00971 2.91149 R18 2.07246 -0.00072 0.00047 -0.00640 -0.00593 2.06653 R19 2.06627 0.00052 -0.00025 0.00382 0.00357 2.06984 R20 2.07145 0.00063 0.00013 0.00017 0.00030 2.07175 R21 2.07162 -0.00013 -0.00013 -0.00147 -0.00160 2.07002 R22 2.06580 0.00074 -0.00006 0.00391 0.00384 2.06965 R23 2.07063 0.00077 -0.00019 0.00222 0.00203 2.07266 R24 2.07149 0.00043 -0.00037 0.00214 0.00177 2.07326 R25 2.07188 0.00040 -0.00035 0.00237 0.00201 2.07390 R26 2.06654 0.00070 -0.00032 0.00293 0.00261 2.06915 R27 2.07028 0.00115 0.00000 0.00273 0.00273 2.07301 R28 2.07263 0.00004 0.00000 -0.00125 -0.00125 2.07138 R29 2.07129 0.00061 -0.00038 0.00260 0.00222 2.07351 R30 2.06536 0.00084 0.00030 0.00090 0.00120 2.06656 A1 1.96512 -0.00353 -0.00114 -0.01188 -0.01306 1.95206 A2 2.01176 0.00069 0.00102 0.00222 0.00328 2.01504 A3 1.84501 0.00069 -0.00203 0.00745 0.00540 1.85041 A4 1.91434 0.00234 -0.00008 0.01494 0.01489 1.92923 A5 1.84771 0.00086 0.00187 -0.00392 -0.00201 1.84570 A6 1.86849 -0.00100 0.00047 -0.00994 -0.00946 1.85903 A7 2.08168 -0.00641 -0.00416 -0.00776 -0.01219 2.06949 A8 2.05799 0.00059 -0.00388 0.01429 0.01034 2.06833 A9 2.04378 0.00601 0.00171 0.01627 0.01805 2.06183 A10 2.01989 0.00063 0.00079 0.00420 0.00502 2.02491 A11 1.93884 -0.00106 -0.00055 0.01482 0.01428 1.95312 A12 1.85346 -0.00023 -0.00035 -0.00740 -0.00780 1.84566 A13 1.91865 0.00112 0.00043 -0.01166 -0.01127 1.90738 A14 1.87379 -0.00132 -0.00034 -0.00811 -0.00844 1.86535 A15 1.84898 0.00081 -0.00008 0.00793 0.00780 1.85678 A16 1.93056 -0.00111 0.00027 -0.01448 -0.01420 1.91636 A17 1.94040 0.00114 -0.00067 0.00631 0.00563 1.94602 A18 1.95329 -0.00061 -0.00017 0.00516 0.00498 1.95827 A19 1.87005 0.00001 0.00062 -0.00101 -0.00038 1.86968 A20 1.88189 0.00062 -0.00023 0.00272 0.00250 1.88439 A21 1.88446 -0.00001 0.00021 0.00127 0.00145 1.88591 A22 1.95209 -0.00106 0.00014 -0.00845 -0.00834 1.94375 A23 1.94066 -0.00066 -0.00064 -0.01104 -0.01170 1.92896 A24 1.91591 0.00146 0.00032 0.01635 0.01671 1.93262 A25 1.86774 0.00094 0.00008 0.00564 0.00564 1.87338 A26 1.88375 -0.00015 0.00050 -0.00021 0.00032 1.88406 A27 1.90182 -0.00053 -0.00039 -0.00230 -0.00263 1.89919 A28 2.02444 -0.00084 0.00154 -0.01088 -0.00943 2.01501 A29 1.94118 0.00043 -0.00205 0.01047 0.00844 1.94961 A30 1.85189 -0.00011 0.00024 -0.01959 -0.01932 1.83257 A31 1.91343 0.00073 0.00014 0.01355 0.01366 1.92709 A32 1.86529 0.00032 -0.00100 0.01962 0.01861 1.88390 A33 1.85762 -0.00058 0.00121 -0.01482 -0.01373 1.84389 A34 1.95644 -0.00075 -0.00086 -0.00820 -0.00906 1.94738 A35 1.92365 -0.00017 -0.00013 0.01151 0.01137 1.93502 A36 1.93501 0.00159 0.00032 0.00445 0.00473 1.93974 A37 1.87597 0.00070 -0.00032 0.00660 0.00630 1.88227 A38 1.89306 -0.00068 0.00063 -0.01075 -0.01015 1.88291 A39 1.87694 -0.00073 0.00041 -0.00370 -0.00334 1.87359 A40 1.92171 0.00043 0.00027 -0.00337 -0.00311 1.91860 A41 1.95189 -0.00034 -0.00024 0.00746 0.00723 1.95911 A42 1.93603 -0.00049 -0.00017 -0.01040 -0.01057 1.92547 A43 1.88597 0.00002 0.00010 0.00011 0.00021 1.88618 A44 1.89559 0.00008 -0.00020 0.00527 0.00504 1.90064 A45 1.87065 0.00031 0.00024 0.00131 0.00157 1.87222 A46 1.92262 0.00074 -0.00160 0.00854 0.00694 1.92957 A47 1.93254 -0.00022 0.00227 -0.01749 -0.01522 1.91732 A48 1.95918 -0.00142 -0.00200 0.00527 0.00325 1.96243 A49 1.89337 -0.00003 0.00018 0.00367 0.00387 1.89724 A50 1.86791 0.00055 0.00043 0.00282 0.00323 1.87114 A51 1.88581 0.00043 0.00072 -0.00230 -0.00161 1.88420 A52 1.93935 -0.00138 -0.00099 -0.00570 -0.00673 1.93262 A53 1.93313 0.00124 -0.00027 0.01764 0.01739 1.95052 A54 1.94957 -0.00024 0.00115 -0.01140 -0.01028 1.93929 A55 1.86973 0.00014 -0.00030 -0.00052 -0.00080 1.86893 A56 1.88652 0.00042 0.00040 -0.00035 -0.00004 1.88647 A57 1.88252 -0.00015 -0.00001 0.00056 0.00059 1.88311 D1 -1.26933 0.00094 0.01005 0.03922 0.04907 -1.22026 D2 2.35019 -0.00115 0.02246 -0.01633 0.00632 2.35651 D3 0.94473 0.00167 0.00981 0.05150 0.06110 1.00582 D4 -1.71894 -0.00043 0.02221 -0.00405 0.01835 -1.70059 D5 3.00446 0.00129 0.00958 0.04550 0.05490 3.05936 D6 0.34080 -0.00080 0.02199 -0.01005 0.01215 0.35295 D7 -2.98265 -0.00005 0.00684 -0.05873 -0.05191 -3.03456 D8 -0.88829 0.00025 0.00748 -0.05985 -0.05241 -0.94070 D9 1.22090 -0.00033 0.00862 -0.07146 -0.06287 1.15803 D10 1.03545 -0.00009 0.00644 -0.06463 -0.05815 0.97730 D11 3.12981 0.00021 0.00708 -0.06575 -0.05866 3.07115 D12 -1.04418 -0.00037 0.00822 -0.07736 -0.06911 -1.11330 D13 -0.97489 -0.00051 0.00493 -0.05817 -0.05321 -1.02810 D14 1.11947 -0.00021 0.00557 -0.05929 -0.05372 1.06575 D15 -3.05453 -0.00078 0.00671 -0.07090 -0.06418 -3.11870 D16 3.01805 0.00090 -0.00262 0.05263 0.05001 3.06806 D17 -1.18909 0.00099 -0.00380 0.05978 0.05595 -1.13314 D18 0.90980 0.00149 -0.00323 0.06487 0.06157 0.97138 D19 -1.02556 -0.00133 -0.00341 0.05126 0.04791 -0.97765 D20 1.05049 -0.00124 -0.00460 0.05841 0.05385 1.10433 D21 -3.13381 -0.00074 -0.00403 0.06350 0.05947 -3.07434 D22 0.97150 0.00032 -0.00100 0.04884 0.04785 1.01935 D23 3.04754 0.00041 -0.00219 0.05598 0.05380 3.10134 D24 -1.13675 0.00090 -0.00162 0.06107 0.05942 -1.07734 D25 -1.81377 0.00136 0.03569 0.02618 0.06193 -1.75184 D26 2.26582 0.00021 0.03493 0.02581 0.06070 2.32652 D27 0.26325 -0.00010 0.03549 0.01319 0.04874 0.31200 D28 0.85371 0.00202 0.02167 0.08083 0.10249 0.95620 D29 -1.34989 0.00086 0.02090 0.08045 0.10127 -1.24862 D30 2.93073 0.00056 0.02146 0.06784 0.08931 3.02004 D31 0.95860 -0.00032 -0.00302 0.07504 0.07219 1.03078 D32 -1.24361 -0.00102 -0.00267 0.05599 0.05357 -1.19004 D33 3.02650 -0.00049 -0.00320 0.07938 0.07649 3.10299 D34 -1.71545 0.00101 0.01093 0.02729 0.03791 -1.67755 D35 2.36553 0.00031 0.01128 0.00825 0.01929 2.38481 D36 0.35245 0.00084 0.01075 0.03163 0.04221 0.39466 D37 3.06367 -0.00038 -0.00991 0.02621 0.01630 3.07997 D38 -1.14407 -0.00035 -0.00939 0.01960 0.01020 -1.13387 D39 0.96484 0.00001 -0.00969 0.02922 0.01954 0.98438 D40 -1.00573 -0.00034 -0.00965 0.03985 0.03016 -0.97557 D41 1.06972 -0.00031 -0.00912 0.03324 0.02407 1.09379 D42 -3.10455 0.00005 -0.00943 0.04285 0.03340 -3.07115 D43 0.99785 0.00047 -0.00972 0.03883 0.02914 1.02699 D44 3.07329 0.00050 -0.00919 0.03222 0.02305 3.09634 D45 -1.10098 0.00086 -0.00949 0.04183 0.03238 -1.06859 D46 1.17870 0.00031 0.01058 -0.04018 -0.02967 1.14904 D47 -3.01753 0.00033 0.01034 -0.04622 -0.03589 -3.05342 D48 -0.91177 0.00021 0.00965 -0.04539 -0.03580 -0.94757 D49 -1.07981 -0.00060 0.00962 -0.04812 -0.03853 -1.11835 D50 1.00714 -0.00057 0.00938 -0.05416 -0.04475 0.96239 D51 3.11290 -0.00070 0.00869 -0.05334 -0.04466 3.06824 D52 -3.09912 -0.00004 0.00986 -0.03717 -0.02729 -3.12642 D53 -1.01217 -0.00001 0.00961 -0.04321 -0.03352 -1.04569 D54 1.09359 -0.00013 0.00892 -0.04238 -0.03343 1.06016 D55 1.00762 -0.00052 -0.01103 -0.02020 -0.03124 0.97638 D56 3.09634 -0.00024 -0.01208 -0.00945 -0.02157 3.07477 D57 -1.11071 -0.00024 -0.01146 -0.00387 -0.01534 -1.12605 D58 -3.05943 0.00004 -0.01249 -0.00272 -0.01527 -3.07470 D59 -0.97071 0.00032 -0.01354 0.00804 -0.00560 -0.97632 D60 1.10543 0.00031 -0.01292 0.01362 0.00063 1.10606 D61 -1.05290 -0.00010 -0.01154 -0.00284 -0.01427 -1.06717 D62 1.03581 0.00018 -0.01259 0.00791 -0.00460 1.03121 D63 3.11195 0.00018 -0.01197 0.01349 0.00163 3.11358 D64 -0.81231 -0.00033 0.02009 -0.11982 -0.09969 -0.91201 D65 1.28472 -0.00023 0.02024 -0.11707 -0.09679 1.18792 D66 -2.91111 -0.00039 0.02027 -0.11748 -0.09720 -3.00830 D67 -3.07455 -0.00013 0.01954 -0.12440 -0.10494 3.10370 D68 -0.97751 -0.00003 0.01969 -0.12165 -0.10204 -1.07956 D69 1.10984 -0.00020 0.01972 -0.12206 -0.10244 1.00740 D70 1.19722 -0.00057 0.02000 -0.14616 -0.12609 1.07113 D71 -2.98894 -0.00047 0.02015 -0.14341 -0.12319 -3.11213 D72 -0.90158 -0.00063 0.02019 -0.14382 -0.12359 -1.02517 Item Value Threshold Converged? Maximum Force 0.006409 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.259388 0.001800 NO RMS Displacement 0.081263 0.001200 NO Predicted change in Energy=-1.108615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278888 -0.132318 0.076920 2 7 0 0.156367 0.334255 1.400590 3 6 0 1.341863 -0.287328 2.010984 4 6 0 1.065623 -1.364399 3.085546 5 1 0 2.011511 -1.801691 3.424541 6 1 0 0.573243 -0.935373 3.967941 7 1 0 0.435962 -2.174672 2.706346 8 6 0 2.312966 0.764766 2.582519 9 1 0 1.865715 1.305122 3.425751 10 1 0 3.227664 0.283996 2.950574 11 1 0 2.583623 1.499185 1.816425 12 1 0 1.872198 -0.784440 1.191392 13 6 0 -0.837912 0.948310 2.288775 14 6 0 -2.046292 0.053893 2.653032 15 1 0 -1.726066 -0.892940 3.100992 16 1 0 -2.704162 0.559191 3.369832 17 1 0 -2.646547 -0.179246 1.766883 18 6 0 -1.319544 2.309162 1.750405 19 1 0 -0.458682 2.949850 1.531496 20 1 0 -1.909900 2.206940 0.831703 21 1 0 -1.955043 2.808997 2.492010 22 1 0 -0.294085 1.171649 3.210862 23 6 0 0.705774 0.286461 -1.030598 24 1 0 0.308249 0.023678 -2.019201 25 1 0 0.868427 1.368638 -0.993876 26 1 0 1.681168 -0.205694 -0.931717 27 6 0 -0.598314 -1.641617 -0.023648 28 1 0 -0.984953 -1.890945 -1.018554 29 1 0 0.294743 -2.258059 0.138869 30 1 0 -1.348604 -1.935581 0.715648 31 1 0 -1.214284 0.399641 -0.139283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.469436 0.000000 3 C 2.528134 1.471172 0.000000 4 C 3.518176 2.559541 1.546310 0.000000 5 H 4.386263 3.478534 2.177124 1.095831 0.000000 6 H 4.063382 2.894310 2.200096 1.097781 1.764768 7 H 3.405305 2.842163 2.205959 1.093987 1.771235 8 C 3.714902 2.496641 1.541621 2.518382 2.717825 9 H 4.228502 2.822363 2.193601 2.807531 3.110232 10 H 4.552704 3.440617 2.183000 2.722103 2.460439 11 H 3.725809 2.724253 2.184365 3.480676 3.716063 12 H 2.508880 2.058960 1.095493 2.138863 2.457877 13 C 2.524395 1.467831 2.520990 3.099502 4.119670 14 C 3.129656 2.549298 3.465292 3.447119 4.528154 15 H 3.437715 2.817965 3.311657 2.831261 3.860051 16 H 4.147699 3.480106 4.351251 4.241733 5.273929 17 H 2.909293 2.873009 3.997334 4.113839 5.203621 18 C 3.137570 2.490169 3.727298 4.578939 5.549575 19 H 3.412899 2.690122 3.735129 4.832321 5.680019 20 H 2.949919 2.846056 4.264509 5.166044 6.178138 21 H 4.158545 3.431267 4.548429 5.185937 6.153179 22 H 3.394430 2.044803 2.498929 2.880287 3.768578 23 C 1.539978 2.492952 3.159915 4.449435 5.090539 24 H 2.182381 3.437223 4.172226 5.344045 5.988940 25 H 2.171590 2.703783 3.463458 4.914271 5.556980 26 H 2.205572 2.838348 2.963322 4.226097 4.651162 27 C 1.546005 2.549915 3.120595 3.537318 4.327449 28 H 2.188918 3.479424 4.142917 4.617982 5.359838 29 H 2.202649 2.886379 2.912912 3.174239 3.735131 30 H 2.191808 2.808245 3.410754 3.430912 4.318148 31 H 1.097584 2.062564 3.410200 4.325429 5.287009 6 7 8 9 10 6 H 0.000000 7 H 1.773790 0.000000 8 C 2.799375 3.489810 0.000000 9 H 2.642777 3.830236 1.096841 0.000000 10 H 3.093193 3.728042 1.096939 1.767314 0.000000 11 H 3.820696 4.347601 1.095229 1.772846 1.782629 12 H 3.069085 2.508108 2.128273 3.059194 2.464460 13 C 2.891231 3.398549 3.169860 2.954595 4.172314 14 C 3.093476 3.336305 4.417402 4.179290 5.287351 15 H 2.457687 2.544199 4.396657 4.223487 5.093844 16 H 3.651416 4.215994 5.082687 4.630693 5.952988 17 H 3.972838 3.790275 5.114020 5.031472 6.010165 18 C 4.362009 4.909216 4.033945 3.736410 5.120431 19 H 4.700648 5.333047 3.682564 3.419964 4.765470 20 H 5.086857 5.311862 4.793519 4.668793 5.880637 21 H 4.752990 5.531709 4.733178 4.210903 5.783283 22 H 2.401035 3.461989 2.712395 2.174565 3.641208 23 C 5.147411 4.482714 3.983272 4.716162 4.712713 24 H 6.069256 5.213430 5.073848 5.806488 5.769698 25 H 5.478615 5.141373 3.904095 4.531194 4.722407 26 H 5.076078 4.320059 3.700110 4.615642 4.207568 27 C 4.219491 2.967615 4.588937 5.162661 5.214603 28 H 5.310954 3.996797 5.558489 6.171954 6.183081 29 H 4.060647 2.572710 4.379740 5.095862 4.792677 30 H 3.907854 2.684161 4.917741 5.308358 5.555506 31 H 4.674057 4.177081 4.470237 4.797475 5.412162 11 12 13 14 15 11 H 0.000000 12 H 2.472192 0.000000 13 C 3.497640 3.398730 0.000000 14 C 4.921879 4.265413 1.546882 0.000000 15 H 5.093702 4.075027 2.199708 1.095311 0.000000 16 H 5.590826 5.243473 2.191571 1.096322 1.771336 17 H 5.493111 4.595270 2.194291 1.095410 1.771015 18 C 3.986871 4.479965 1.540692 2.535575 3.498972 19 H 3.382490 4.415154 2.173350 3.487824 4.340117 20 H 4.654282 4.835492 2.203717 2.823376 3.846131 21 H 4.771950 5.408527 2.179781 2.761314 3.758674 22 H 3.214489 3.549270 1.093559 2.151924 2.514989 23 C 3.619746 2.728482 3.720115 4.604029 4.937091 24 H 4.697497 3.661543 4.552723 5.232068 5.585249 25 H 3.294956 3.227800 3.723448 4.850162 5.349212 26 H 3.357577 2.208853 4.248418 5.178007 5.323936 27 C 4.834794 2.883488 3.480291 3.483677 3.405248 28 H 5.680214 3.777768 4.361355 4.288284 4.303014 29 H 4.708509 2.401609 4.023159 4.140843 3.836847 30 H 5.335891 3.453262 3.324509 2.863256 2.630484 31 H 4.411110 3.563582 2.517570 2.934076 3.525914 16 17 18 19 20 16 H 0.000000 17 H 1.765802 0.000000 18 C 2.757193 2.820175 0.000000 19 H 3.759908 3.825363 1.095210 0.000000 20 H 3.128582 2.666663 1.096805 1.774164 0.000000 21 H 2.528514 3.151759 1.097120 1.783682 1.766673 22 H 2.491756 3.073121 2.116232 2.451400 3.056645 23 C 5.573673 4.390995 3.990891 3.874781 3.741410 24 H 6.197021 4.806915 4.699263 4.664559 4.220719 25 H 5.697415 4.729987 3.633577 3.261740 3.428496 26 H 6.190273 5.100221 4.745793 4.539144 4.671853 27 C 4.560028 3.088654 4.390455 4.849695 4.154909 28 H 5.311947 3.667352 5.041824 5.496637 4.590385 29 H 5.231582 3.952604 5.105143 5.443287 5.027592 30 H 3.886659 2.423729 4.369143 5.032395 4.181985 31 H 3.815636 2.453560 2.688544 3.141019 2.166338 21 22 23 24 25 21 H 0.000000 22 H 2.440581 0.000000 23 C 5.084477 4.446713 0.000000 24 H 5.764678 5.388339 1.097459 0.000000 25 H 4.711477 4.366928 1.094949 1.781575 0.000000 26 H 5.833720 4.791623 1.096990 1.766392 1.772831 27 C 5.289349 4.297566 2.536155 2.752690 3.486303 28 H 5.945973 5.267328 2.756774 2.517827 3.749735 29 H 6.022779 4.641848 2.830403 3.140665 3.842546 30 H 5.102377 4.122254 3.493896 3.750101 4.330769 31 H 3.643820 3.558965 2.119876 2.448172 2.450912 26 27 28 29 30 26 H 0.000000 27 C 2.842974 0.000000 28 H 3.155284 1.096127 0.000000 29 H 2.698246 1.097253 1.764093 0.000000 30 H 3.858216 1.093575 1.772481 1.771229 0.000000 31 H 3.062356 2.135305 2.464244 3.068860 2.490424 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 -1.329245 -0.614583 -0.043896 2 7 0 -0.007886 -0.008863 -0.259197 3 6 0 1.188725 -0.840638 -0.057651 4 6 0 1.926847 -0.652432 1.288020 5 1 0 2.759736 -1.361239 1.356834 6 1 0 2.352266 0.355738 1.375973 7 1 0 1.269877 -0.819307 2.146711 8 6 0 2.195171 -0.690621 -1.215736 9 1 0 2.612505 0.323009 -1.253756 10 1 0 3.034584 -1.385148 -1.088089 11 1 0 1.712299 -0.893114 -2.177691 12 1 0 0.837871 -1.878051 -0.085561 13 6 0 0.127900 1.445565 -0.115231 14 6 0 -0.256346 2.015152 1.270688 15 1 0 0.313631 1.537249 2.074704 16 1 0 -0.063280 3.093346 1.316989 17 1 0 -1.321381 1.864819 1.478107 18 6 0 -0.617717 2.200763 -1.232130 19 1 0 -0.310960 1.817336 -2.211093 20 1 0 -1.706244 2.093719 -1.150691 21 1 0 -0.391368 3.273186 -1.183690 22 1 0 1.189763 1.648369 -0.280124 23 6 0 -1.670599 -1.647484 -1.133906 24 1 0 -2.701177 -2.005846 -1.015995 25 1 0 -1.568733 -1.190878 -2.123880 26 1 0 -1.015228 -2.526444 -1.097806 27 6 0 -1.565137 -1.212025 1.362358 28 1 0 -2.594827 -1.574302 1.462293 29 1 0 -0.903006 -2.064763 1.558279 30 1 0 -1.390818 -0.465193 2.141948 31 1 0 -2.057912 0.197370 -0.164176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1672075 1.1564149 0.9261427 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.1415393251 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991164 -0.014969 0.002181 -0.131777 Ang= -15.24 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.350762991 A.U. after 11 cycles NFock= 11 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 -0.000595347 -0.001684377 0.000012809 2 7 0.001077417 0.000281915 -0.000698238 3 6 -0.000704577 -0.000364979 0.000379853 4 6 -0.000916760 0.000734378 -0.000065703 5 1 0.000412253 -0.000736616 0.000386759 6 1 0.000329186 -0.000211025 -0.000757951 7 1 -0.000456575 0.000116545 -0.000676479 8 6 -0.001134026 0.001016908 -0.001359745 9 1 0.000428995 0.000243225 0.000023978 10 1 -0.000030722 0.000435138 -0.000217907 11 1 -0.000080308 -0.000387740 0.000233724 12 1 -0.000248864 -0.000486723 -0.000441865 13 6 -0.000261546 -0.000473357 -0.002135253 14 6 0.001707308 -0.000476656 0.000537676 15 1 -0.000199850 0.000779112 -0.000463844 16 1 -0.000111265 0.000717596 0.000227859 17 1 -0.000480665 0.000229147 -0.000535800 18 6 0.000791840 -0.000085124 0.000144406 19 1 -0.000820282 0.000359392 0.000085321 20 1 0.000158922 -0.000188094 0.000165299 21 1 0.000209957 0.000284292 -0.000471110 22 1 -0.000755377 -0.001012260 0.002688347 23 6 0.000096725 0.001259707 0.000253368 24 1 0.000198464 0.000229759 0.000354108 25 1 0.000446043 -0.000179224 -0.000638860 26 1 -0.000399462 -0.000232261 0.000651218 27 6 0.001219274 -0.000277330 0.001207467 28 1 -0.000366745 0.000309599 -0.000598571 29 1 0.000069917 0.000693172 0.000099249 30 1 -0.000178479 -0.000592338 0.000028886 31 1 0.000594551 -0.000301782 0.001581002 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688347 RMS 0.000705640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003123522 RMS 0.000744541 Search for a local minimum. Step number 23 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -4.98D-04 DEPred=-1.11D-03 R= 4.49D-01 Trust test= 4.49D-01 RLast= 5.06D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00233 0.00237 0.00254 0.00277 Eigenvalues --- 0.00459 0.00709 0.01153 0.01315 0.01539 Eigenvalues --- 0.03407 0.04296 0.04319 0.04855 0.05030 Eigenvalues --- 0.05220 0.05264 0.05306 0.05367 0.05389 Eigenvalues --- 0.05403 0.05425 0.05479 0.05503 0.05527 Eigenvalues --- 0.05553 0.05627 0.05892 0.06066 0.06489 Eigenvalues --- 0.06614 0.13145 0.13924 0.15209 0.15253 Eigenvalues --- 0.15625 0.15762 0.15979 0.15995 0.16002 Eigenvalues --- 0.16005 0.16015 0.16024 0.16033 0.16059 Eigenvalues --- 0.16136 0.16169 0.16259 0.16487 0.17646 Eigenvalues --- 0.19127 0.19267 0.20169 0.21723 0.23608 Eigenvalues --- 0.26802 0.27384 0.27693 0.27833 0.28181 Eigenvalues --- 0.28733 0.29311 0.30483 0.31896 0.32004 Eigenvalues --- 0.32049 0.32061 0.32090 0.32119 0.32174 Eigenvalues --- 0.32183 0.32228 0.32244 0.32298 0.32317 Eigenvalues --- 0.32427 0.32435 0.32485 0.32587 0.32742 Eigenvalues --- 0.32883 0.33000 0.33209 0.34923 0.41966 Eigenvalues --- 0.45445 0.52891 RFO step: Lambda=-7.57141854D-04 EMin= 2.07052304D-03 Quartic linear search produced a step of -0.30552. Iteration 1 RMS(Cart)= 0.06360809 RMS(Int)= 0.00131007 Iteration 2 RMS(Cart)= 0.00194437 RMS(Int)= 0.00005599 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00005598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77683 -0.00273 0.00009 -0.00255 -0.00246 2.77437 R2 2.91014 0.00006 -0.00080 0.00504 0.00425 2.91438 R3 2.92153 -0.00033 0.00070 -0.00190 -0.00120 2.92032 R4 2.07413 -0.00096 -0.00069 -0.00171 -0.00240 2.07173 R5 2.78011 -0.00312 -0.00105 -0.00443 -0.00548 2.77463 R6 2.77380 0.00005 -0.00044 0.00086 0.00042 2.77422 R7 2.92210 -0.00061 -0.00113 -0.00264 -0.00378 2.91832 R8 2.91324 -0.00010 0.00081 -0.00022 0.00058 2.91383 R9 2.07018 0.00043 -0.00042 0.00109 0.00067 2.07085 R10 2.07082 0.00077 -0.00021 0.00359 0.00338 2.07420 R11 2.07450 -0.00084 -0.00057 -0.00076 -0.00133 2.07318 R12 2.06734 0.00041 -0.00097 0.00391 0.00294 2.07028 R13 2.07273 -0.00004 -0.00060 0.00240 0.00180 2.07453 R14 2.07291 -0.00029 -0.00002 -0.00025 -0.00027 2.07265 R15 2.06968 -0.00044 -0.00115 0.00038 -0.00077 2.06892 R16 2.92318 -0.00149 -0.00176 -0.00115 -0.00290 2.92028 R17 2.91149 0.00024 0.00297 -0.00214 0.00083 2.91232 R18 2.06653 0.00169 0.00181 0.00243 0.00424 2.07077 R19 2.06984 -0.00092 -0.00109 0.00087 -0.00022 2.06962 R20 2.07175 0.00055 -0.00009 0.00262 0.00253 2.07427 R21 2.07002 0.00064 0.00049 0.00153 0.00201 2.07204 R22 2.06965 -0.00046 -0.00117 0.00052 -0.00065 2.06900 R23 2.07266 -0.00021 -0.00062 0.00265 0.00203 2.07469 R24 2.07326 -0.00031 -0.00054 0.00093 0.00039 2.07365 R25 2.07390 -0.00044 -0.00062 0.00024 -0.00038 2.07352 R26 2.06915 -0.00013 -0.00080 -0.00031 -0.00111 2.06804 R27 2.07301 -0.00020 -0.00083 0.00150 0.00067 2.07368 R28 2.07138 0.00060 0.00038 0.00095 0.00133 2.07271 R29 2.07351 -0.00032 -0.00068 0.00186 0.00119 2.07469 R30 2.06656 0.00030 -0.00037 0.00239 0.00202 2.06858 A1 1.95206 -0.00074 0.00399 -0.00544 -0.00147 1.95059 A2 2.01504 0.00018 -0.00100 -0.00611 -0.00715 2.00789 A3 1.85041 -0.00035 -0.00165 -0.00727 -0.00889 1.84152 A4 1.92923 0.00009 -0.00455 0.00160 -0.00301 1.92623 A5 1.84570 0.00056 0.00061 0.01560 0.01620 1.86190 A6 1.85903 0.00034 0.00289 0.00392 0.00676 1.86579 A7 2.06949 -0.00244 0.00372 -0.01729 -0.01360 2.05589 A8 2.06833 0.00059 -0.00316 -0.00365 -0.00695 2.06138 A9 2.06183 0.00181 -0.00551 0.01101 0.00522 2.06706 A10 2.02491 -0.00097 -0.00153 -0.00790 -0.00935 2.01556 A11 1.95312 -0.00185 -0.00436 -0.01345 -0.01774 1.93538 A12 1.84566 0.00059 0.00238 -0.00077 0.00165 1.84731 A13 1.90738 0.00305 0.00344 0.01723 0.02058 1.92796 A14 1.86535 -0.00061 0.00258 -0.00140 0.00105 1.86640 A15 1.85678 -0.00022 -0.00238 0.00740 0.00492 1.86170 A16 1.91636 0.00095 0.00434 -0.00054 0.00379 1.92016 A17 1.94602 -0.00014 -0.00172 0.00083 -0.00090 1.94513 A18 1.95827 -0.00113 -0.00152 -0.00662 -0.00814 1.95013 A19 1.86968 -0.00013 0.00012 0.00229 0.00240 1.87208 A20 1.88439 0.00009 -0.00076 0.00257 0.00181 1.88620 A21 1.88591 0.00040 -0.00044 0.00196 0.00151 1.88742 A22 1.94375 0.00073 0.00255 -0.00286 -0.00030 1.94345 A23 1.92896 0.00037 0.00358 -0.00046 0.00312 1.93207 A24 1.93262 -0.00037 -0.00510 0.00376 -0.00136 1.93126 A25 1.87338 -0.00037 -0.00172 0.00507 0.00336 1.87675 A26 1.88406 -0.00019 -0.00010 -0.00212 -0.00223 1.88183 A27 1.89919 -0.00020 0.00080 -0.00343 -0.00264 1.89655 A28 2.01501 0.00074 0.00288 -0.00632 -0.00346 2.01155 A29 1.94961 -0.00070 -0.00258 -0.00719 -0.00979 1.93982 A30 1.83257 0.00057 0.00590 0.00895 0.01485 1.84742 A31 1.92709 -0.00022 -0.00417 0.00356 -0.00066 1.92642 A32 1.88390 -0.00101 -0.00569 -0.00644 -0.01210 1.87180 A33 1.84389 0.00064 0.00420 0.00916 0.01341 1.85730 A34 1.94738 0.00013 0.00277 -0.00411 -0.00135 1.94603 A35 1.93502 -0.00074 -0.00347 -0.00636 -0.00983 1.92518 A36 1.93974 -0.00007 -0.00144 0.00723 0.00579 1.94553 A37 1.88227 0.00037 -0.00192 0.00731 0.00537 1.88764 A38 1.88291 0.00016 0.00310 -0.00024 0.00286 1.88577 A39 1.87359 0.00019 0.00102 -0.00364 -0.00260 1.87100 A40 1.91860 0.00104 0.00095 0.00650 0.00743 1.92603 A41 1.95911 -0.00061 -0.00221 -0.01025 -0.01245 1.94667 A42 1.92547 0.00057 0.00323 0.00337 0.00658 1.93205 A43 1.88618 -0.00022 -0.00006 -0.00177 -0.00182 1.88435 A44 1.90064 -0.00075 -0.00154 0.00047 -0.00112 1.89952 A45 1.87222 -0.00009 -0.00048 0.00169 0.00122 1.87344 A46 1.92957 0.00016 -0.00212 0.00386 0.00169 1.93126 A47 1.91732 0.00133 0.00465 0.01012 0.01477 1.93209 A48 1.96243 -0.00138 -0.00099 -0.01470 -0.01566 1.94677 A49 1.89724 -0.00053 -0.00118 0.00065 -0.00060 1.89663 A50 1.87114 0.00043 -0.00099 0.00164 0.00064 1.87177 A51 1.88420 -0.00003 0.00049 -0.00155 -0.00099 1.88322 A52 1.93262 -0.00061 0.00206 -0.01057 -0.00851 1.92411 A53 1.95052 -0.00095 -0.00531 -0.00169 -0.00703 1.94349 A54 1.93929 0.00105 0.00314 0.00398 0.00715 1.94644 A55 1.86893 0.00066 0.00025 0.00425 0.00444 1.87337 A56 1.88647 -0.00014 0.00001 0.00110 0.00116 1.88763 A57 1.88311 0.00001 -0.00018 0.00333 0.00316 1.88627 D1 -1.22026 -0.00028 -0.01499 -0.02511 -0.03996 -1.26023 D2 2.35651 -0.00063 -0.00193 -0.00344 -0.00554 2.35097 D3 1.00582 -0.00066 -0.01867 -0.03313 -0.05165 0.95418 D4 -1.70059 -0.00101 -0.00561 -0.01146 -0.01722 -1.71781 D5 3.05936 -0.00037 -0.01677 -0.03675 -0.05335 3.00602 D6 0.35295 -0.00072 -0.00371 -0.01508 -0.01892 0.33403 D7 -3.03456 -0.00013 0.01586 -0.05454 -0.03869 -3.07324 D8 -0.94070 0.00016 0.01601 -0.04479 -0.02874 -0.96944 D9 1.15803 0.00013 0.01921 -0.04947 -0.03028 1.12775 D10 0.97730 0.00015 0.01777 -0.04307 -0.02531 0.95198 D11 3.07115 0.00045 0.01792 -0.03332 -0.01536 3.05579 D12 -1.11330 0.00042 0.02112 -0.03800 -0.01691 -1.13021 D13 -1.02810 -0.00059 0.01626 -0.05692 -0.04069 -1.06879 D14 1.06575 -0.00029 0.01641 -0.04718 -0.03074 1.03501 D15 -3.11870 -0.00032 0.01961 -0.05186 -0.03228 3.13220 D16 3.06806 0.00031 -0.01528 0.02817 0.01285 3.08092 D17 -1.13314 0.00010 -0.01709 0.02533 0.00824 -1.12489 D18 0.97138 0.00019 -0.01881 0.03118 0.01237 0.98375 D19 -0.97765 -0.00048 -0.01464 0.01680 0.00213 -0.97552 D20 1.10433 -0.00069 -0.01645 0.01397 -0.00248 1.10186 D21 -3.07434 -0.00060 -0.01817 0.01982 0.00165 -3.07269 D22 1.01935 0.00040 -0.01462 0.03810 0.02347 1.04282 D23 3.10134 0.00020 -0.01644 0.03527 0.01886 3.12020 D24 -1.07734 0.00028 -0.01815 0.04112 0.02299 -1.05435 D25 -1.75184 0.00062 -0.01892 0.02112 0.00226 -1.74958 D26 2.32652 -0.00115 -0.01855 0.01581 -0.00278 2.32374 D27 0.31200 -0.00029 -0.01489 0.01422 -0.00069 0.31130 D28 0.95620 0.00068 -0.03131 -0.00410 -0.03535 0.92085 D29 -1.24862 -0.00110 -0.03094 -0.00941 -0.04038 -1.28901 D30 3.02004 -0.00024 -0.02728 -0.01100 -0.03830 2.98174 D31 1.03078 -0.00108 -0.02205 -0.07394 -0.09608 0.93470 D32 -1.19004 -0.00078 -0.01637 -0.06702 -0.08354 -1.27358 D33 3.10299 -0.00152 -0.02337 -0.07936 -0.10289 3.00010 D34 -1.67755 -0.00037 -0.01158 -0.04530 -0.05670 -1.73425 D35 2.38481 -0.00007 -0.00589 -0.03838 -0.04416 2.34065 D36 0.39466 -0.00081 -0.01290 -0.05072 -0.06351 0.33115 D37 3.07997 -0.00007 -0.00498 0.00068 -0.00428 3.07569 D38 -1.13387 0.00030 -0.00312 0.00370 0.00060 -1.13326 D39 0.98438 -0.00010 -0.00597 0.00213 -0.00382 0.98056 D40 -0.97557 -0.00072 -0.00921 -0.00908 -0.01832 -0.99389 D41 1.09379 -0.00036 -0.00735 -0.00606 -0.01344 1.08035 D42 -3.07115 -0.00075 -0.01021 -0.00764 -0.01786 -3.08901 D43 1.02699 0.00020 -0.00890 0.00737 -0.00153 1.02546 D44 3.09634 0.00057 -0.00704 0.01039 0.00335 3.09969 D45 -1.06859 0.00018 -0.00989 0.00881 -0.00107 -1.06967 D46 1.14904 -0.00002 0.00906 -0.04294 -0.03388 1.11516 D47 -3.05342 0.00023 0.01096 -0.03874 -0.02780 -3.08121 D48 -0.94757 -0.00002 0.01094 -0.04088 -0.02996 -0.97752 D49 -1.11835 0.00026 0.01177 -0.03579 -0.02395 -1.14229 D50 0.96239 0.00051 0.01367 -0.03159 -0.01786 0.94453 D51 3.06824 0.00026 0.01365 -0.03374 -0.02002 3.04822 D52 -3.12642 -0.00039 0.00834 -0.04645 -0.03815 3.11861 D53 -1.04569 -0.00015 0.01024 -0.04225 -0.03207 -1.07775 D54 1.06016 -0.00040 0.01021 -0.04439 -0.03423 1.02594 D55 0.97638 0.00034 0.00955 0.00073 0.01028 0.98666 D56 3.07477 0.00040 0.00659 0.00291 0.00953 3.08429 D57 -1.12605 0.00010 0.00469 -0.00112 0.00357 -1.12248 D58 -3.07470 -0.00021 0.00467 -0.01141 -0.00673 -3.08143 D59 -0.97632 -0.00016 0.00171 -0.00923 -0.00749 -0.98380 D60 1.10606 -0.00046 -0.00019 -0.01326 -0.01344 1.09262 D61 -1.06717 -0.00013 0.00436 -0.00223 0.00209 -1.06508 D62 1.03121 -0.00007 0.00141 -0.00005 0.00134 1.03255 D63 3.11358 -0.00037 -0.00050 -0.00408 -0.00462 3.10896 D64 -0.91201 -0.00016 0.03046 -0.06084 -0.03036 -0.94237 D65 1.18792 -0.00013 0.02957 -0.06539 -0.03581 1.15211 D66 -3.00830 -0.00026 0.02970 -0.06770 -0.03802 -3.04633 D67 3.10370 -0.00040 0.03206 -0.04937 -0.01727 3.08643 D68 -1.07956 -0.00037 0.03118 -0.05392 -0.02272 -1.10228 D69 1.00740 -0.00050 0.03130 -0.05623 -0.02493 0.98247 D70 1.07113 0.00054 0.03852 -0.04864 -0.01013 1.06100 D71 -3.11213 0.00057 0.03764 -0.05319 -0.01558 -3.12770 D72 -1.02517 0.00044 0.03776 -0.05551 -0.01779 -1.04296 Item Value Threshold Converged? Maximum Force 0.003124 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.256957 0.001800 NO RMS Displacement 0.063799 0.001200 NO Predicted change in Energy=-5.385692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289520 -0.146766 0.097696 2 7 0 0.157761 0.339193 1.408877 3 6 0 1.342309 -0.291129 2.005001 4 6 0 1.055340 -1.353032 3.088932 5 1 0 1.994697 -1.811789 3.423478 6 1 0 0.578501 -0.907421 3.970768 7 1 0 0.402869 -2.149278 2.714111 8 6 0 2.321474 0.773504 2.539173 9 1 0 1.874178 1.353471 3.356922 10 1 0 3.232248 0.302172 2.928147 11 1 0 2.600981 1.473925 1.745495 12 1 0 1.853811 -0.804293 1.182863 13 6 0 -0.842160 0.934630 2.303745 14 6 0 -2.084594 0.058245 2.580147 15 1 0 -1.804126 -0.917819 2.990130 16 1 0 -2.747806 0.554060 3.300683 17 1 0 -2.667140 -0.111613 1.666886 18 6 0 -1.269298 2.330506 1.809613 19 1 0 -0.391485 2.969233 1.667472 20 1 0 -1.804701 2.272938 0.852863 21 1 0 -1.942084 2.808778 2.532623 22 1 0 -0.332915 1.087732 3.261874 23 6 0 0.663451 0.295293 -1.031414 24 1 0 0.276283 -0.017550 -2.009272 25 1 0 0.782406 1.383169 -1.033472 26 1 0 1.658680 -0.152610 -0.917133 27 6 0 -0.549034 -1.668081 0.017592 28 1 0 -0.936962 -1.935264 -0.972947 29 1 0 0.375301 -2.239983 0.172104 30 1 0 -1.277759 -1.991212 0.767790 31 1 0 -1.248886 0.350418 -0.087587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468132 0.000000 3 C 2.514263 1.468273 0.000000 4 C 3.494456 2.547913 1.544311 0.000000 5 H 4.364719 3.472704 2.179471 1.097620 0.000000 6 H 4.041379 2.879992 2.197148 1.097077 1.767206 7 H 3.366761 2.820674 2.199568 1.095545 1.775111 8 C 3.691205 2.479486 1.541930 2.535249 2.751821 9 H 4.189851 2.787423 2.194376 2.840329 3.168253 10 H 4.540467 3.429581 2.185423 2.739430 2.499143 11 H 3.700929 2.714821 2.183350 3.490776 3.738867 12 H 2.490742 2.057967 1.095848 2.138170 2.460743 13 C 2.518230 1.468051 2.522625 3.074154 4.104190 14 C 3.070324 2.545380 3.492352 3.479907 4.566054 15 H 3.354808 2.815927 3.356080 2.894084 3.926580 16 H 4.097981 3.473818 4.372891 4.259784 5.301288 17 H 2.848977 2.872256 4.027682 4.173751 5.263928 18 C 3.166623 2.482421 3.705623 4.539719 5.515146 19 H 3.490564 2.699194 3.708090 4.774497 5.624552 20 H 2.953137 2.810654 4.219661 5.131033 6.142352 21 H 4.170741 3.430890 4.546983 5.158944 6.135268 22 H 3.396747 2.057831 2.507461 2.813270 3.721708 23 C 1.542225 2.492523 3.166158 4.455088 5.104711 24 H 2.185439 3.438758 4.162408 5.327488 5.973861 25 H 2.183864 2.728577 3.514126 4.955351 5.616209 26 H 2.196678 2.811575 2.942472 4.225351 4.659043 27 C 1.545369 2.542516 3.069686 3.479426 4.253385 28 H 2.182702 3.470542 4.094683 4.561483 5.285681 29 H 2.197517 2.868638 2.844757 3.123623 3.657489 30 H 2.197186 2.811139 3.359424 3.352362 4.218275 31 H 1.096315 2.053823 3.391873 4.278022 5.246289 6 7 8 9 10 6 H 0.000000 7 H 1.775455 0.000000 8 C 2.812993 3.500615 0.000000 9 H 2.677166 3.853207 1.097793 0.000000 10 H 3.097184 3.749774 1.096797 1.770151 0.000000 11 H 3.835763 4.347127 1.094824 1.771850 1.780497 12 H 3.067486 2.501787 2.132541 3.063151 2.484023 13 C 2.861887 3.350967 3.176471 2.943315 4.170214 14 C 3.155696 3.328449 4.463935 4.237082 5.333799 15 H 2.576562 2.542342 4.481575 4.338573 5.182401 16 H 3.694490 4.192714 5.130853 4.690943 5.996938 17 H 4.058986 3.830628 5.141069 5.062239 6.046881 18 C 4.309191 4.866490 3.981225 3.637335 5.062526 19 H 4.612428 5.284468 3.597393 3.255481 4.672682 20 H 5.051304 5.281440 4.702900 4.544214 5.793236 21 H 4.715056 5.487628 4.724438 4.166683 5.763092 22 H 2.305178 3.364469 2.768901 2.225064 3.665906 23 C 5.145441 4.480266 3.965705 4.673660 4.719840 24 H 6.053436 5.183689 5.049448 5.764461 5.763511 25 H 5.507340 5.163971 3.937539 4.524203 4.781705 26 H 5.062420 4.330089 3.639098 4.536768 4.179607 27 C 4.180615 2.899808 4.534262 5.113987 5.162492 28 H 5.271946 3.928784 5.503619 6.120952 6.132452 29 H 4.030739 2.543774 4.297873 5.030170 4.713859 30 H 3.857379 2.576366 4.871954 5.274962 5.501537 31 H 4.625122 4.101985 4.452679 4.756500 5.401624 11 12 13 14 15 11 H 0.000000 12 H 2.462741 0.000000 13 C 3.529547 3.398307 0.000000 14 C 4.965422 4.267014 1.545345 0.000000 15 H 5.164739 4.081618 2.197287 1.095194 0.000000 16 H 5.645731 5.244536 2.184079 1.097658 1.775782 17 H 5.502109 4.599247 2.197900 1.096475 1.773622 18 C 3.964455 4.469182 1.541131 2.534088 3.497324 19 H 3.346175 4.417657 2.178890 3.489046 4.342137 20 H 4.565660 4.791968 2.196045 2.822538 3.840422 21 H 4.800088 5.411557 2.185098 2.754633 3.757109 22 H 3.325101 3.561434 1.095802 2.143123 2.502108 23 C 3.585306 2.743915 3.714687 4.544372 4.871694 24 H 4.661222 3.646544 4.556279 5.161614 5.489318 25 H 3.322365 3.293180 3.738639 4.799308 5.307925 26 H 3.259314 2.207430 4.220231 5.127137 5.276673 27 C 4.772887 2.806715 3.476568 3.450339 3.312723 28 H 5.615117 3.703380 4.356833 4.232685 4.182482 29 H 4.606769 2.295393 4.013013 4.139035 3.799907 30 H 5.292231 3.374580 3.333085 2.852350 2.523497 31 H 4.409528 3.546002 2.495035 2.810797 3.374768 16 17 18 19 20 16 H 0.000000 17 H 1.766047 0.000000 18 C 2.750460 2.817496 0.000000 19 H 3.748690 3.830172 1.094866 0.000000 20 H 3.136209 2.663179 1.097881 1.773582 0.000000 21 H 2.514529 3.131117 1.097328 1.782860 1.768500 22 H 2.473461 3.070997 2.128465 2.466900 3.061732 23 C 5.520026 4.305720 3.993626 3.942947 3.681488 24 H 6.137383 4.710278 4.741948 4.783851 4.215288 25 H 5.651080 4.628787 3.631814 3.344954 3.323112 26 H 6.140559 5.039003 4.708935 4.541945 4.583795 27 C 4.533343 3.103085 4.440588 4.924592 4.219718 28 H 5.266859 3.645262 5.103909 5.596736 4.668568 29 H 5.229577 4.002596 5.125965 5.473574 5.057895 30 H 3.880077 2.504325 4.445528 5.118684 4.297428 31 H 3.710607 2.302844 2.742360 3.267042 2.211213 21 22 23 24 25 21 H 0.000000 22 H 2.466422 0.000000 23 C 5.080234 4.478061 0.000000 24 H 5.791209 5.420125 1.097258 0.000000 25 H 4.708741 4.447608 1.094362 1.780550 0.000000 26 H 5.799667 4.792598 1.097342 1.766927 1.772006 27 C 5.320549 4.262228 2.534832 2.741091 3.491073 28 H 5.983748 5.238043 2.745929 2.494707 3.737899 29 H 6.035919 4.595861 2.821190 3.115673 3.840101 30 H 5.157119 4.073461 3.497647 3.744658 4.344568 31 H 3.659175 3.549863 2.133279 2.480809 2.467270 26 27 28 29 30 26 H 0.000000 27 C 2.836259 0.000000 28 H 3.149338 1.096833 0.000000 29 H 2.681534 1.097880 1.768058 0.000000 30 H 3.852544 1.094646 1.774666 1.774636 0.000000 31 H 3.065147 2.138970 2.470931 3.068485 2.493137 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185012 -1.438499 -0.063771 2 7 0 0.001687 0.004167 -0.261936 3 6 0 1.344014 0.557285 -0.042750 4 6 0 1.561290 1.254545 1.317954 5 1 0 2.607244 1.573150 1.414083 6 1 0 0.937543 2.152041 1.412927 7 1 0 1.330491 0.588440 2.156556 8 6 0 1.748286 1.493823 -1.199041 9 1 0 1.091118 2.371662 -1.250793 10 1 0 2.774331 1.856818 -1.063280 11 1 0 1.685642 0.971308 -2.159089 12 1 0 2.028960 -0.297464 -0.076436 13 6 0 -1.157160 0.884512 -0.068958 14 6 0 -1.879542 0.735326 1.288981 15 1 0 -1.193433 0.892573 2.128014 16 1 0 -2.692820 1.468005 1.370308 17 1 0 -2.327307 -0.259578 1.398209 18 6 0 -2.161529 0.743769 -1.229355 19 1 0 -1.659745 0.905138 -2.188992 20 1 0 -2.617102 -0.254932 -1.249151 21 1 0 -2.975574 1.472632 -1.128269 22 1 0 -0.767511 1.907474 -0.119008 23 6 0 0.469845 -2.260157 -1.192708 24 1 0 0.260555 -3.329606 -1.064436 25 1 0 0.092434 -1.944112 -2.170105 26 1 0 1.560626 -2.140432 -1.197541 27 6 0 0.259187 -1.972053 1.316872 28 1 0 0.028882 -3.040997 1.402666 29 1 0 1.341706 -1.858107 1.460088 30 1 0 -0.248403 -1.447285 2.132483 31 1 0 -1.265720 -1.607204 -0.138029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1678096 1.1634776 0.9355215 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.3178748905 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.89D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.874498 -0.013100 0.005971 -0.484815 Ang= -58.03 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351144194 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000637512 -0.000576589 0.000620978 2 7 0.001024049 -0.000629883 -0.001764343 3 6 -0.000470283 0.002382509 0.000936397 4 6 0.000714224 -0.000327670 0.000312058 5 1 -0.000614825 -0.000194157 0.000183896 6 1 0.000151140 -0.000382761 -0.000314336 7 1 0.000601326 0.000771917 0.000225123 8 6 -0.000433940 -0.000892619 0.000284081 9 1 0.000504178 -0.000386603 -0.000290224 10 1 0.000305063 0.000410520 0.000272127 11 1 -0.000389082 -0.000363550 -0.000054463 12 1 0.000109998 0.000113589 0.000138022 13 6 -0.000352487 0.000178888 -0.001724427 14 6 0.000270133 0.000473008 0.001211867 15 1 -0.000388981 0.000660635 -0.000019039 16 1 0.000175585 -0.000461733 -0.000087596 17 1 0.000031002 0.000167962 0.000186726 18 6 -0.000228158 -0.000406585 -0.000062526 19 1 -0.000334174 -0.000096102 0.000141551 20 1 0.000417913 0.000182045 0.000568875 21 1 0.000217803 0.000163774 -0.000318928 22 1 -0.000144410 -0.000441891 0.000310544 23 6 -0.000298103 -0.000578931 0.000992240 24 1 0.000071211 0.000328729 0.000205276 25 1 -0.000107666 0.000089409 0.000280003 26 1 -0.000303287 0.000136011 -0.000028620 27 6 0.000656337 0.000084665 -0.000585769 28 1 -0.000147387 -0.000507203 0.000045051 29 1 -0.000976903 0.000309880 -0.000356580 30 1 0.000355118 -0.000022468 -0.000459792 31 1 0.000222118 -0.000184795 -0.000848171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002382509 RMS 0.000562756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002017781 RMS 0.000507373 Search for a local minimum. Step number 24 out of a maximum of 169 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 22 23 24 DE= -3.81D-04 DEPred=-5.39D-04 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D+00 8.3006D-01 Trust test= 7.08D-01 RLast= 2.77D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 ITU= 0 -1 1 0 Eigenvalues --- 0.00231 0.00234 0.00238 0.00255 0.00282 Eigenvalues --- 0.00469 0.00723 0.01192 0.01329 0.01542 Eigenvalues --- 0.03559 0.04271 0.04348 0.04938 0.04998 Eigenvalues --- 0.05206 0.05296 0.05331 0.05372 0.05411 Eigenvalues --- 0.05449 0.05470 0.05484 0.05489 0.05512 Eigenvalues --- 0.05539 0.05659 0.05935 0.06104 0.06516 Eigenvalues --- 0.06606 0.13184 0.13985 0.15014 0.15255 Eigenvalues --- 0.15582 0.15779 0.15976 0.15998 0.16002 Eigenvalues --- 0.16005 0.16022 0.16023 0.16050 0.16072 Eigenvalues --- 0.16133 0.16197 0.16279 0.16561 0.17650 Eigenvalues --- 0.18626 0.19833 0.21148 0.22444 0.23668 Eigenvalues --- 0.26707 0.27442 0.27821 0.28058 0.28380 Eigenvalues --- 0.28833 0.29369 0.30789 0.31917 0.32000 Eigenvalues --- 0.32049 0.32049 0.32118 0.32126 0.32174 Eigenvalues --- 0.32184 0.32231 0.32239 0.32314 0.32331 Eigenvalues --- 0.32422 0.32453 0.32495 0.32571 0.32785 Eigenvalues --- 0.32938 0.33069 0.33332 0.35021 0.41877 Eigenvalues --- 0.45563 0.51119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-8.37654522D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80307 0.19693 Iteration 1 RMS(Cart)= 0.01233970 RMS(Int)= 0.00005755 Iteration 2 RMS(Cart)= 0.00009408 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77437 0.00078 0.00049 0.00047 0.00095 2.77532 R2 2.91438 -0.00146 -0.00084 -0.00259 -0.00343 2.91096 R3 2.92032 0.00020 0.00024 -0.00093 -0.00070 2.91963 R4 2.07173 -0.00013 0.00047 -0.00095 -0.00047 2.07126 R5 2.77463 0.00060 0.00108 0.00030 0.00138 2.77601 R6 2.77422 0.00054 -0.00008 0.00039 0.00030 2.77452 R7 2.91832 0.00022 0.00074 -0.00059 0.00015 2.91848 R8 2.91383 -0.00080 -0.00012 -0.00228 -0.00240 2.91143 R9 2.07085 -0.00010 -0.00013 -0.00056 -0.00069 2.07016 R10 2.07420 -0.00039 -0.00067 -0.00017 -0.00083 2.07337 R11 2.07318 -0.00048 0.00026 -0.00149 -0.00123 2.07195 R12 2.07028 -0.00099 -0.00058 -0.00136 -0.00194 2.06834 R13 2.07453 -0.00063 -0.00035 -0.00095 -0.00130 2.07323 R14 2.07265 0.00018 0.00005 0.00026 0.00031 2.07295 R15 2.06892 -0.00030 0.00015 -0.00116 -0.00101 2.06791 R16 2.92028 -0.00031 0.00057 -0.00247 -0.00190 2.91838 R17 2.91232 -0.00028 -0.00016 -0.00122 -0.00139 2.91093 R18 2.07077 0.00015 -0.00083 0.00080 -0.00004 2.07073 R19 2.06962 -0.00069 0.00004 -0.00155 -0.00151 2.06811 R20 2.07427 -0.00037 -0.00050 -0.00031 -0.00081 2.07346 R21 2.07204 -0.00020 -0.00040 0.00021 -0.00019 2.07185 R22 2.06900 -0.00034 0.00013 -0.00096 -0.00083 2.06817 R23 2.07469 -0.00072 -0.00040 -0.00149 -0.00189 2.07280 R24 2.07365 -0.00027 -0.00008 -0.00065 -0.00073 2.07292 R25 2.07352 -0.00030 0.00007 -0.00094 -0.00086 2.07265 R26 2.06804 0.00009 0.00022 -0.00042 -0.00020 2.06784 R27 2.07368 -0.00034 -0.00013 -0.00073 -0.00086 2.07282 R28 2.07271 0.00014 -0.00026 0.00071 0.00044 2.07316 R29 2.07469 -0.00104 -0.00023 -0.00253 -0.00277 2.07193 R30 2.06858 -0.00055 -0.00040 -0.00053 -0.00093 2.06765 A1 1.95059 -0.00193 0.00029 -0.00667 -0.00637 1.94422 A2 2.00789 0.00202 0.00141 0.00586 0.00727 2.01516 A3 1.84152 0.00022 0.00175 0.00178 0.00351 1.84503 A4 1.92623 0.00001 0.00059 -0.00010 0.00051 1.92673 A5 1.86190 0.00015 -0.00319 -0.00035 -0.00354 1.85836 A6 1.86579 -0.00052 -0.00133 -0.00055 -0.00189 1.86390 A7 2.05589 0.00136 0.00268 0.00358 0.00628 2.06217 A8 2.06138 0.00056 0.00137 0.00085 0.00224 2.06362 A9 2.06706 -0.00169 -0.00103 -0.00267 -0.00367 2.06339 A10 2.01556 0.00044 0.00184 -0.00031 0.00151 2.01707 A11 1.93538 0.00035 0.00349 0.00019 0.00367 1.93905 A12 1.84731 -0.00025 -0.00032 0.00005 -0.00027 1.84704 A13 1.92796 -0.00057 -0.00405 0.00330 -0.00074 1.92722 A14 1.86640 0.00003 -0.00021 -0.00264 -0.00282 1.86358 A15 1.86170 -0.00003 -0.00097 -0.00099 -0.00195 1.85976 A16 1.92016 0.00080 -0.00075 0.00442 0.00367 1.92382 A17 1.94513 0.00023 0.00018 0.00186 0.00204 1.94717 A18 1.95013 -0.00041 0.00160 -0.00485 -0.00325 1.94688 A19 1.87208 -0.00037 -0.00047 0.00006 -0.00042 1.87166 A20 1.88620 -0.00024 -0.00036 -0.00054 -0.00090 1.88530 A21 1.88742 -0.00003 -0.00030 -0.00090 -0.00120 1.88622 A22 1.94345 0.00024 0.00006 0.00132 0.00137 1.94482 A23 1.93207 0.00085 -0.00061 0.00485 0.00424 1.93631 A24 1.93126 -0.00081 0.00027 -0.00352 -0.00325 1.92801 A25 1.87675 -0.00050 -0.00066 -0.00093 -0.00160 1.87515 A26 1.88183 0.00020 0.00044 -0.00025 0.00019 1.88202 A27 1.89655 0.00000 0.00052 -0.00159 -0.00106 1.89549 A28 2.01155 0.00146 0.00068 0.00466 0.00534 2.01688 A29 1.93982 -0.00055 0.00193 0.00021 0.00211 1.94193 A30 1.84742 -0.00035 -0.00292 -0.00010 -0.00302 1.84441 A31 1.92642 -0.00037 0.00013 0.00246 0.00257 1.92899 A32 1.87180 -0.00065 0.00238 -0.00976 -0.00737 1.86443 A33 1.85730 0.00039 -0.00264 0.00174 -0.00090 1.85640 A34 1.94603 0.00024 0.00027 0.00011 0.00038 1.94641 A35 1.92518 0.00027 0.00194 -0.00116 0.00078 1.92596 A36 1.94553 -0.00008 -0.00114 0.00196 0.00082 1.94636 A37 1.88764 -0.00037 -0.00106 -0.00025 -0.00130 1.88633 A38 1.88577 0.00001 -0.00056 0.00036 -0.00020 1.88557 A39 1.87100 -0.00010 0.00051 -0.00111 -0.00060 1.87040 A40 1.92603 -0.00002 -0.00146 0.00168 0.00022 1.92625 A41 1.94667 0.00015 0.00245 -0.00083 0.00162 1.94828 A42 1.93205 0.00039 -0.00130 0.00292 0.00163 1.93368 A43 1.88435 -0.00010 0.00036 -0.00132 -0.00096 1.88339 A44 1.89952 -0.00026 0.00022 -0.00184 -0.00161 1.89792 A45 1.87344 -0.00018 -0.00024 -0.00083 -0.00107 1.87236 A46 1.93126 0.00025 -0.00033 0.00230 0.00197 1.93323 A47 1.93209 -0.00051 -0.00291 0.00063 -0.00228 1.92981 A48 1.94677 0.00007 0.00308 -0.00288 0.00020 1.94697 A49 1.89663 0.00006 0.00012 -0.00146 -0.00133 1.89531 A50 1.87177 0.00000 -0.00013 0.00142 0.00130 1.87307 A51 1.88322 0.00014 0.00019 -0.00002 0.00016 1.88338 A52 1.92411 0.00059 0.00168 -0.00022 0.00146 1.92557 A53 1.94349 0.00025 0.00139 0.00085 0.00224 1.94573 A54 1.94644 0.00011 -0.00141 0.00163 0.00022 1.94665 A55 1.87337 -0.00043 -0.00088 -0.00027 -0.00114 1.87223 A56 1.88763 -0.00040 -0.00023 -0.00195 -0.00218 1.88545 A57 1.88627 -0.00018 -0.00062 -0.00019 -0.00082 1.88545 D1 -1.26023 -0.00035 0.00787 -0.00339 0.00448 -1.25575 D2 2.35097 -0.00042 0.00109 -0.00658 -0.00548 2.34549 D3 0.95418 -0.00033 0.01017 -0.00445 0.00570 0.95988 D4 -1.71781 -0.00040 0.00339 -0.00764 -0.00425 -1.72207 D5 3.00602 0.00031 0.01051 -0.00067 0.00984 3.01585 D6 0.33403 0.00024 0.00373 -0.00386 -0.00012 0.33391 D7 -3.07324 0.00077 0.00762 0.00185 0.00947 -3.06378 D8 -0.96944 0.00068 0.00566 0.00194 0.00759 -0.96185 D9 1.12775 0.00056 0.00596 0.00042 0.00639 1.13414 D10 0.95198 -0.00039 0.00498 -0.00057 0.00442 0.95640 D11 3.05579 -0.00048 0.00303 -0.00047 0.00255 3.05834 D12 -1.13021 -0.00060 0.00333 -0.00199 0.00134 -1.12887 D13 -1.06879 0.00013 0.00801 0.00033 0.00836 -1.06044 D14 1.03501 0.00004 0.00605 0.00043 0.00648 1.04150 D15 3.13220 -0.00008 0.00636 -0.00109 0.00528 3.13748 D16 3.08092 0.00063 -0.00253 -0.01323 -0.01576 3.06516 D17 -1.12489 0.00064 -0.00162 -0.01316 -0.01479 -1.13968 D18 0.98375 0.00066 -0.00244 -0.01170 -0.01413 0.96962 D19 -0.97552 -0.00036 -0.00042 -0.01767 -0.01809 -0.99361 D20 1.10186 -0.00035 0.00049 -0.01761 -0.01712 1.08474 D21 -3.07269 -0.00033 -0.00033 -0.01614 -0.01646 -3.08915 D22 1.04282 -0.00046 -0.00462 -0.01845 -0.02306 1.01976 D23 3.12020 -0.00045 -0.00371 -0.01838 -0.02210 3.09810 D24 -1.05435 -0.00043 -0.00453 -0.01691 -0.02144 -1.07579 D25 -1.74958 -0.00037 -0.00044 0.00201 0.00155 -1.74803 D26 2.32374 -0.00025 0.00055 -0.00248 -0.00192 2.32182 D27 0.31130 -0.00025 0.00014 -0.00143 -0.00129 0.31002 D28 0.92085 0.00033 0.00696 0.00617 0.01312 0.93398 D29 -1.28901 0.00044 0.00795 0.00169 0.00965 -1.27935 D30 2.98174 0.00044 0.00754 0.00274 0.01029 2.99202 D31 0.93470 0.00055 0.01892 -0.00395 0.01498 0.94968 D32 -1.27358 0.00033 0.01645 -0.01140 0.00506 -1.26853 D33 3.00010 0.00034 0.02026 -0.01350 0.00677 3.00687 D34 -1.73425 -0.00036 0.01117 -0.00886 0.00230 -1.73195 D35 2.34065 -0.00058 0.00870 -0.01631 -0.00762 2.33303 D36 0.33115 -0.00057 0.01251 -0.01841 -0.00591 0.32524 D37 3.07569 -0.00021 0.00084 -0.00459 -0.00375 3.07194 D38 -1.13326 0.00000 -0.00012 -0.00046 -0.00058 -1.13385 D39 0.98056 -0.00017 0.00075 -0.00371 -0.00296 0.97760 D40 -0.99389 0.00014 0.00361 -0.00169 0.00192 -0.99197 D41 1.08035 0.00035 0.00265 0.00243 0.00509 1.08543 D42 -3.08901 0.00018 0.00352 -0.00081 0.00271 -3.08630 D43 1.02546 -0.00017 0.00030 -0.00264 -0.00234 1.02312 D44 3.09969 0.00003 -0.00066 0.00148 0.00083 3.10052 D45 -1.06967 -0.00014 0.00021 -0.00176 -0.00155 -1.07122 D46 1.11516 0.00016 0.00667 -0.00467 0.00201 1.11717 D47 -3.08121 0.00026 0.00547 -0.00176 0.00373 -3.07749 D48 -0.97752 0.00028 0.00590 -0.00287 0.00303 -0.97449 D49 -1.14229 -0.00025 0.00472 -0.00704 -0.00234 -1.14463 D50 0.94453 -0.00016 0.00352 -0.00413 -0.00063 0.94390 D51 3.04822 -0.00013 0.00394 -0.00525 -0.00132 3.04689 D52 3.11861 0.00002 0.00751 -0.00506 0.00246 3.12107 D53 -1.07775 0.00012 0.00632 -0.00215 0.00417 -1.07358 D54 1.02594 0.00015 0.00674 -0.00327 0.00348 1.02941 D55 0.98666 0.00001 -0.00202 -0.01258 -0.01461 0.97205 D56 3.08429 -0.00012 -0.00188 -0.01360 -0.01549 3.06881 D57 -1.12248 -0.00012 -0.00070 -0.01448 -0.01520 -1.13767 D58 -3.08143 0.00013 0.00133 -0.00635 -0.00501 -3.08644 D59 -0.98380 -0.00001 0.00147 -0.00736 -0.00588 -0.98968 D60 1.09262 0.00000 0.00265 -0.00825 -0.00560 1.08702 D61 -1.06508 0.00003 -0.00041 -0.00846 -0.00887 -1.07395 D62 1.03255 -0.00010 -0.00026 -0.00948 -0.00974 1.02281 D63 3.10896 -0.00010 0.00091 -0.01036 -0.00945 3.09951 D64 -0.94237 0.00052 0.00598 -0.01260 -0.00663 -0.94899 D65 1.15211 0.00048 0.00705 -0.01368 -0.00663 1.14548 D66 -3.04633 0.00060 0.00749 -0.01332 -0.00583 -3.05215 D67 3.08643 -0.00070 0.00340 -0.02095 -0.01755 3.06888 D68 -1.10228 -0.00074 0.00447 -0.02203 -0.01756 -1.11983 D69 0.98247 -0.00061 0.00491 -0.02167 -0.01675 0.96572 D70 1.06100 0.00004 0.00199 -0.01164 -0.00965 1.05135 D71 -3.12770 0.00001 0.00307 -0.01272 -0.00965 -3.13736 D72 -1.04296 0.00013 0.00350 -0.01236 -0.00885 -1.05181 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.062116 0.001800 NO RMS Displacement 0.012335 0.001200 NO Predicted change in Energy=-1.016537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290644 -0.153454 0.093021 2 7 0 0.154824 0.331924 1.405597 3 6 0 1.341620 -0.289643 2.008207 4 6 0 1.059418 -1.353487 3.091600 5 1 0 1.998568 -1.809004 3.429685 6 1 0 0.576183 -0.913683 3.972060 7 1 0 0.413198 -2.151494 2.712712 8 6 0 2.315272 0.777636 2.543519 9 1 0 1.865914 1.356798 3.359782 10 1 0 3.229421 0.313797 2.934041 11 1 0 2.590961 1.477226 1.748512 12 1 0 1.859005 -0.801636 1.189512 13 6 0 -0.842884 0.933898 2.298824 14 6 0 -2.083345 0.063076 2.595333 15 1 0 -1.800834 -0.912745 3.002354 16 1 0 -2.733568 0.561216 3.325388 17 1 0 -2.681164 -0.106100 1.691991 18 6 0 -1.268345 2.328518 1.801993 19 1 0 -0.390732 2.967502 1.663191 20 1 0 -1.799223 2.271768 0.843821 21 1 0 -1.943761 2.808607 2.520751 22 1 0 -0.329227 1.089925 3.254099 23 6 0 0.668562 0.293251 -1.026463 24 1 0 0.285421 -0.006549 -2.009467 25 1 0 0.791153 1.380571 -1.016574 26 1 0 1.661110 -0.159166 -0.911012 27 6 0 -0.554573 -1.672982 0.001366 28 1 0 -0.955616 -1.931221 -0.986580 29 1 0 0.367643 -2.249731 0.139234 30 1 0 -1.275512 -2.001639 0.755955 31 1 0 -1.247027 0.346249 -0.099294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.468635 0.000000 3 C 2.520073 1.469002 0.000000 4 C 3.500603 2.549805 1.544391 0.000000 5 H 4.372032 3.475614 2.181889 1.097178 0.000000 6 H 4.046761 2.883715 2.198190 1.096427 1.766054 7 H 3.369026 2.818274 2.196539 1.094518 1.773343 8 C 3.696304 2.482148 1.540662 2.533624 2.752508 9 H 4.195632 2.792317 2.193720 2.840424 3.169351 10 H 4.547589 3.433601 2.187487 2.741090 2.503387 11 H 3.701812 2.713682 2.179477 3.487471 3.738527 12 H 2.498684 2.058126 1.095484 2.135841 2.460212 13 C 2.520489 1.468212 2.520628 3.078859 4.108066 14 C 3.085811 2.548951 3.492780 3.482799 4.567585 15 H 3.364731 2.814859 3.354341 2.895385 3.927002 16 H 4.114222 3.475771 4.366473 4.255289 5.293575 17 H 2.876375 2.883872 4.039366 4.184117 5.274406 18 C 3.168070 2.483733 3.702595 4.542987 5.517354 19 H 3.495114 2.703749 3.705276 4.776425 5.625324 20 H 2.953170 2.810140 4.216813 5.134862 6.145129 21 H 4.171387 3.432431 4.544841 5.164104 6.139254 22 H 3.397041 2.055682 2.499436 2.815138 3.721995 23 C 1.540412 2.486029 3.162593 4.452298 5.103494 24 H 2.184923 3.434281 4.163821 5.332373 5.980643 25 H 2.180532 2.715049 3.498847 4.942078 5.603611 26 H 2.194871 2.806554 2.939548 4.220112 4.655910 27 C 1.545000 2.548482 3.088137 3.500942 4.276729 28 H 2.183616 3.475257 4.115923 4.585377 5.314653 29 H 2.197693 2.883385 2.878132 3.162004 3.698814 30 H 2.196642 2.813079 3.368746 3.365596 4.231494 31 H 1.096064 2.056718 3.398089 4.288425 5.256681 6 7 8 9 10 6 H 0.000000 7 H 1.773329 0.000000 8 C 2.815266 3.496615 0.000000 9 H 2.682047 3.851908 1.097104 0.000000 10 H 3.102235 3.749367 1.096960 1.768688 0.000000 11 H 3.836658 4.340500 1.094289 1.770985 1.779516 12 H 3.066066 2.496520 2.129698 3.060875 2.483065 13 C 2.868279 3.356886 3.171473 2.939738 4.167936 14 C 3.150004 3.339285 4.456580 4.225487 5.329452 15 H 2.567205 2.553494 4.473281 4.327080 5.178082 16 H 3.680756 4.199560 5.113604 4.667909 5.980937 17 H 4.057242 3.847153 5.144945 5.059399 6.054256 18 C 4.315478 4.871089 3.974595 3.632427 5.056731 19 H 4.618377 5.286958 3.590675 3.250421 4.665053 20 H 5.057226 5.287041 4.695792 4.538772 5.787048 21 H 4.723543 5.494971 4.718550 4.162372 5.758184 22 H 2.312938 3.369138 2.756052 2.213828 3.656335 23 C 5.143001 4.474754 3.961193 4.669468 4.716356 24 H 6.056905 5.188072 5.046278 5.760686 5.762641 25 H 5.495115 5.150331 3.919277 4.506458 4.763456 26 H 5.058731 4.319495 3.638587 4.536494 4.179441 27 C 4.197804 2.918383 4.550174 5.130038 5.183289 28 H 5.288658 3.950561 5.522518 6.137016 6.158401 29 H 4.064366 2.575756 4.328834 5.061996 4.751042 30 H 3.867267 2.589034 4.879906 5.284655 5.513594 31 H 4.635456 4.111258 4.456515 4.762018 5.407472 11 12 13 14 15 11 H 0.000000 12 H 2.457937 0.000000 13 C 3.519849 3.397477 0.000000 14 C 4.956416 4.273895 1.544342 0.000000 15 H 5.154798 4.085726 2.196067 1.094397 0.000000 16 H 5.628163 5.245098 2.183441 1.097230 1.773952 17 H 5.505036 4.620540 2.197525 1.096374 1.772768 18 C 3.952443 4.466913 1.540398 2.534924 3.497170 19 H 3.334471 4.414985 2.178076 3.488483 4.340283 20 H 4.552304 4.790401 2.195795 2.833168 3.847127 21 H 4.788802 5.409905 2.185341 2.750088 3.755107 22 H 3.308216 3.553713 1.095782 2.136660 2.497936 23 C 3.577415 2.743443 3.708427 4.554491 4.876855 24 H 4.651828 3.652642 4.551800 5.178811 5.503817 25 H 3.300659 3.281638 3.723098 4.800459 5.303723 26 H 3.258139 2.205478 4.215189 5.134666 5.278956 27 C 4.782334 2.827772 3.486726 3.475588 3.337223 28 H 5.628183 3.732751 4.360675 4.251952 4.202771 29 H 4.628513 2.328997 4.032951 4.169993 3.832399 30 H 5.295025 3.384254 3.344396 2.880790 2.551070 31 H 4.407227 3.553321 2.501926 2.835601 3.392932 16 17 18 19 20 16 H 0.000000 17 H 1.765231 0.000000 18 C 2.755171 2.817006 0.000000 19 H 3.747264 3.833267 1.094427 0.000000 20 H 3.155497 2.674223 1.096879 1.771795 0.000000 21 H 2.514359 3.118673 1.096943 1.781166 1.766686 22 H 2.462818 3.066311 2.127127 2.461720 3.060568 23 C 5.530362 4.332453 3.986739 3.938015 3.674569 24 H 6.156081 4.744611 4.732225 4.773948 4.204488 25 H 5.652224 4.647957 3.617244 3.331118 3.311397 26 H 6.146481 5.062982 4.704325 4.540114 4.578513 27 C 4.559472 3.136196 4.445642 4.931795 4.221367 28 H 5.288329 3.671965 5.100913 5.598023 4.661240 29 H 5.260277 4.037504 5.138248 5.487905 5.063172 30 H 3.911028 2.538718 4.454717 5.128184 4.306275 31 H 3.739581 2.338818 2.746768 3.272700 2.214049 21 22 23 24 25 21 H 0.000000 22 H 2.469491 0.000000 23 C 5.072866 4.466932 0.000000 24 H 5.780763 5.411577 1.096802 0.000000 25 H 4.693794 4.424746 1.094254 1.779242 0.000000 26 H 5.794805 4.782240 1.096887 1.767036 1.771654 27 C 5.325578 4.273723 2.533489 2.743363 3.488749 28 H 5.978609 5.244334 2.754600 2.508153 3.744338 29 H 6.049875 4.619666 2.813568 3.107337 3.833321 30 H 5.167158 4.085822 3.496136 3.750261 4.341925 31 H 3.662414 3.555370 2.128834 2.474191 2.462804 26 27 28 29 30 26 H 0.000000 27 C 2.834312 0.000000 28 H 3.161193 1.097068 0.000000 29 H 2.673301 1.096417 1.766329 0.000000 30 H 3.846718 1.094155 1.773054 1.772527 0.000000 31 H 3.061305 2.137035 2.461517 3.066458 2.498968 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 1.019754 -1.038839 -0.062052 2 7 0 0.001497 0.001495 -0.256333 3 6 0 0.391643 1.401631 -0.043320 4 6 0 -0.015251 2.007285 1.317843 5 1 0 0.378859 3.026862 1.412392 6 1 0 -1.104984 2.069225 1.421763 7 1 0 0.372402 1.415630 2.153090 8 6 0 -0.099122 2.295926 -1.197888 9 1 0 -1.194823 2.322004 -1.246834 10 1 0 0.248857 3.328262 -1.069382 11 1 0 0.270294 1.919822 -2.156818 12 1 0 1.486383 1.415813 -0.081112 13 6 0 -1.408352 -0.362727 -0.068407 14 6 0 -1.753783 -1.010436 1.290321 15 1 0 -1.447613 -0.375239 2.127273 16 1 0 -2.835134 -1.179118 1.368677 17 1 0 -1.264981 -1.984836 1.407168 18 6 0 -1.918852 -1.237489 -1.229012 19 1 0 -1.738649 -0.741360 -2.187737 20 1 0 -1.414865 -2.211427 -1.253219 21 1 0 -2.994139 -1.429491 -1.128127 22 1 0 -1.967012 0.578408 -0.122275 23 6 0 2.062020 -1.023791 -1.196215 24 1 0 2.770909 -1.853154 -1.083932 25 1 0 1.571574 -1.113466 -2.170285 26 1 0 2.644320 -0.094228 -1.196052 27 6 0 1.721653 -1.032410 1.314292 28 1 0 2.405644 -1.886125 1.397262 29 1 0 2.317280 -0.123020 1.457013 30 1 0 0.999438 -1.096252 2.133745 31 1 0 0.487500 -1.993683 -0.141640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1644419 1.1636512 0.9335204 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.0060026718 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.90D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.899873 -0.000488 -0.000479 -0.436152 Ang= -51.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351272320 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000048333 0.000089520 0.000628064 2 7 -0.000158201 -0.001030795 -0.000348876 3 6 -0.000537196 0.001077692 0.000353866 4 6 0.000219310 -0.000093963 -0.000114886 5 1 -0.000231628 -0.000121114 0.000063013 6 1 0.000039385 -0.000090103 0.000079296 7 1 0.000129145 0.000054987 0.000058757 8 6 -0.000230204 -0.000101960 0.000066573 9 1 0.000279489 -0.000167028 -0.000031555 10 1 0.000005216 0.000070746 0.000056136 11 1 -0.000095199 0.000077242 -0.000201451 12 1 0.000179768 -0.000107813 -0.000321307 13 6 0.000567085 0.000242632 -0.000478644 14 6 -0.000112070 0.000195368 -0.000011707 15 1 -0.000211594 0.000202501 0.000106434 16 1 0.000122192 -0.000166640 0.000028433 17 1 -0.000061929 -0.000000722 -0.000121323 18 6 -0.000112224 -0.000284637 -0.000068248 19 1 -0.000048569 0.000020603 0.000035630 20 1 0.000009756 -0.000009780 0.000086007 21 1 0.000073137 0.000156578 -0.000018857 22 1 0.000081414 -0.000036998 0.000254315 23 6 -0.000117639 -0.000188664 0.000293452 24 1 0.000062852 0.000027963 -0.000155656 25 1 -0.000005304 0.000176435 0.000264093 26 1 -0.000023638 0.000034061 -0.000098483 27 6 0.000093028 0.000119025 -0.000218372 28 1 0.000018006 -0.000143479 0.000067319 29 1 0.000040502 -0.000107086 -0.000002565 30 1 -0.000029073 0.000009163 -0.000172830 31 1 0.000005851 0.000096266 -0.000076630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077692 RMS 0.000236936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652517 RMS 0.000175236 Search for a local minimum. Step number 25 out of a maximum of 169 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 22 23 24 25 DE= -1.28D-04 DEPred=-1.02D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.54D-02 DXNew= 5.0454D+00 2.5623D-01 Trust test= 1.26D+00 RLast= 8.54D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00237 0.00241 0.00279 0.00286 Eigenvalues --- 0.00472 0.00757 0.01141 0.01328 0.01510 Eigenvalues --- 0.03488 0.04201 0.04390 0.04947 0.04991 Eigenvalues --- 0.05140 0.05299 0.05328 0.05353 0.05409 Eigenvalues --- 0.05425 0.05461 0.05466 0.05477 0.05502 Eigenvalues --- 0.05509 0.05632 0.05955 0.06092 0.06339 Eigenvalues --- 0.06640 0.12903 0.13622 0.15086 0.15258 Eigenvalues --- 0.15420 0.15754 0.15902 0.15985 0.16003 Eigenvalues --- 0.16006 0.16009 0.16023 0.16056 0.16062 Eigenvalues --- 0.16150 0.16196 0.16312 0.16537 0.17683 Eigenvalues --- 0.17949 0.19732 0.20553 0.21492 0.23064 Eigenvalues --- 0.26689 0.27461 0.27805 0.27833 0.28183 Eigenvalues --- 0.28715 0.29560 0.30587 0.31880 0.32010 Eigenvalues --- 0.32041 0.32060 0.32114 0.32132 0.32157 Eigenvalues --- 0.32191 0.32234 0.32273 0.32310 0.32362 Eigenvalues --- 0.32416 0.32487 0.32542 0.32562 0.32657 Eigenvalues --- 0.32789 0.33045 0.33266 0.34835 0.42880 Eigenvalues --- 0.46466 0.50814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.40158048D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17515 -0.20402 0.02887 Iteration 1 RMS(Cart)= 0.01136814 RMS(Int)= 0.00005501 Iteration 2 RMS(Cart)= 0.00007762 RMS(Int)= 0.00000936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77532 -0.00054 0.00024 -0.00152 -0.00128 2.77403 R2 2.91096 -0.00026 -0.00072 -0.00082 -0.00154 2.90941 R3 2.91963 0.00013 -0.00009 -0.00085 -0.00094 2.91869 R4 2.07126 0.00005 -0.00001 0.00007 0.00005 2.07132 R5 2.77601 -0.00045 0.00040 -0.00104 -0.00064 2.77537 R6 2.77452 -0.00020 0.00004 -0.00134 -0.00130 2.77322 R7 2.91848 0.00020 0.00014 -0.00009 0.00005 2.91852 R8 2.91143 -0.00014 -0.00044 -0.00074 -0.00118 2.91025 R9 2.07016 0.00037 -0.00014 0.00097 0.00083 2.07100 R10 2.07337 -0.00013 -0.00024 -0.00028 -0.00052 2.07285 R11 2.07195 0.00001 -0.00018 0.00004 -0.00013 2.07182 R12 2.06834 -0.00014 -0.00042 -0.00031 -0.00073 2.06761 R13 2.07323 -0.00023 -0.00028 -0.00052 -0.00080 2.07243 R14 2.07295 -0.00001 0.00006 0.00004 0.00010 2.07306 R15 2.06791 0.00018 -0.00016 0.00025 0.00010 2.06800 R16 2.91838 0.00008 -0.00025 -0.00081 -0.00106 2.91733 R17 2.91093 -0.00009 -0.00027 -0.00056 -0.00083 2.91010 R18 2.07073 0.00025 -0.00013 0.00048 0.00035 2.07107 R19 2.06811 -0.00019 -0.00026 -0.00027 -0.00052 2.06759 R20 2.07346 -0.00013 -0.00021 -0.00031 -0.00053 2.07294 R21 2.07185 0.00013 -0.00009 0.00061 0.00052 2.07236 R22 2.06817 -0.00003 -0.00013 -0.00021 -0.00033 2.06783 R23 2.07280 -0.00008 -0.00039 -0.00035 -0.00074 2.07206 R24 2.07292 0.00001 -0.00014 -0.00001 -0.00015 2.07277 R25 2.07265 0.00011 -0.00014 0.00041 0.00027 2.07293 R26 2.06784 0.00017 0.00000 0.00007 0.00007 2.06791 R27 2.07282 -0.00005 -0.00017 -0.00006 -0.00023 2.07258 R28 2.07316 -0.00004 0.00004 0.00005 0.00009 2.07325 R29 2.07193 0.00009 -0.00052 0.00026 -0.00026 2.07167 R30 2.06765 -0.00010 -0.00022 -0.00014 -0.00037 2.06729 A1 1.94422 -0.00065 -0.00107 -0.00152 -0.00259 1.94163 A2 2.01516 0.00054 0.00148 0.00015 0.00162 2.01678 A3 1.84503 0.00003 0.00087 0.00141 0.00227 1.84730 A4 1.92673 0.00010 0.00018 -0.00062 -0.00044 1.92630 A5 1.85836 0.00004 -0.00109 -0.00047 -0.00156 1.85680 A6 1.86390 -0.00007 -0.00053 0.00125 0.00071 1.86461 A7 2.06217 -0.00010 0.00149 0.00233 0.00376 2.06593 A8 2.06362 0.00019 0.00059 0.00173 0.00226 2.06588 A9 2.06339 0.00007 -0.00079 0.00286 0.00199 2.06538 A10 2.01707 0.00022 0.00053 0.00010 0.00063 2.01770 A11 1.93905 -0.00014 0.00115 0.00102 0.00217 1.94121 A12 1.84704 -0.00011 -0.00010 -0.00057 -0.00066 1.84638 A13 1.92722 0.00008 -0.00072 0.00148 0.00075 1.92797 A14 1.86358 -0.00005 -0.00052 -0.00069 -0.00122 1.86236 A15 1.85976 -0.00003 -0.00048 -0.00172 -0.00220 1.85756 A16 1.92382 0.00029 0.00053 0.00218 0.00271 1.92653 A17 1.94717 0.00012 0.00038 0.00108 0.00146 1.94862 A18 1.94688 -0.00004 -0.00033 -0.00142 -0.00175 1.94513 A19 1.87166 -0.00018 -0.00014 -0.00072 -0.00087 1.87079 A20 1.88530 -0.00017 -0.00021 -0.00096 -0.00117 1.88414 A21 1.88622 -0.00004 -0.00025 -0.00024 -0.00049 1.88574 A22 1.94482 0.00022 0.00025 0.00132 0.00157 1.94639 A23 1.93631 0.00011 0.00065 0.00126 0.00191 1.93822 A24 1.92801 -0.00025 -0.00053 -0.00120 -0.00172 1.92628 A25 1.87515 -0.00019 -0.00038 -0.00118 -0.00156 1.87358 A26 1.88202 0.00004 0.00010 0.00026 0.00036 1.88238 A27 1.89549 0.00007 -0.00011 -0.00052 -0.00063 1.89486 A28 2.01688 0.00049 0.00103 -0.00157 -0.00054 2.01634 A29 1.94193 -0.00018 0.00065 -0.00049 0.00016 1.94209 A30 1.84441 -0.00009 -0.00096 0.00219 0.00124 1.84564 A31 1.92899 -0.00035 0.00047 -0.00071 -0.00025 1.92875 A32 1.86443 -0.00003 -0.00094 -0.00033 -0.00127 1.86316 A33 1.85640 0.00016 -0.00055 0.00133 0.00079 1.85719 A34 1.94641 0.00021 0.00011 0.00070 0.00081 1.94722 A35 1.92596 0.00001 0.00042 -0.00058 -0.00016 1.92580 A36 1.94636 -0.00004 -0.00002 0.00079 0.00076 1.94712 A37 1.88633 -0.00020 -0.00038 -0.00164 -0.00202 1.88431 A38 1.88557 -0.00002 -0.00012 0.00022 0.00010 1.88567 A39 1.87040 0.00003 -0.00003 0.00045 0.00041 1.87081 A40 1.92625 0.00001 -0.00018 0.00080 0.00062 1.92688 A41 1.94828 -0.00004 0.00064 -0.00045 0.00019 1.94847 A42 1.93368 0.00019 0.00010 0.00179 0.00189 1.93557 A43 1.88339 0.00001 -0.00012 -0.00035 -0.00047 1.88292 A44 1.89792 -0.00013 -0.00025 -0.00160 -0.00185 1.89607 A45 1.87236 -0.00004 -0.00022 -0.00031 -0.00054 1.87182 A46 1.93323 0.00024 0.00030 0.00259 0.00289 1.93612 A47 1.92981 -0.00038 -0.00083 -0.00160 -0.00242 1.92738 A48 1.94697 0.00014 0.00049 -0.00050 -0.00002 1.94695 A49 1.89531 0.00009 -0.00022 -0.00012 -0.00033 1.89497 A50 1.87307 -0.00013 0.00021 -0.00005 0.00016 1.87323 A51 1.88338 0.00005 0.00006 -0.00034 -0.00028 1.88310 A52 1.92557 0.00019 0.00050 0.00055 0.00105 1.92663 A53 1.94573 0.00007 0.00060 0.00109 0.00168 1.94742 A54 1.94665 0.00001 -0.00017 -0.00035 -0.00052 1.94613 A55 1.87223 -0.00013 -0.00033 -0.00019 -0.00052 1.87171 A56 1.88545 -0.00014 -0.00042 -0.00115 -0.00157 1.88388 A57 1.88545 -0.00002 -0.00023 -0.00002 -0.00025 1.88520 D1 -1.25575 -0.00001 0.00194 0.00433 0.00627 -1.24948 D2 2.34549 -0.00038 -0.00080 -0.01228 -0.01309 2.33240 D3 0.95988 0.00001 0.00249 0.00224 0.00473 0.96461 D4 -1.72207 -0.00036 -0.00025 -0.01437 -0.01463 -1.73670 D5 3.01585 0.00026 0.00326 0.00484 0.00812 3.02397 D6 0.33391 -0.00012 0.00052 -0.01177 -0.01125 0.32266 D7 -3.06378 0.00025 0.00277 0.00120 0.00397 -3.05981 D8 -0.96185 0.00027 0.00216 0.00169 0.00385 -0.95800 D9 1.13414 0.00016 0.00199 -0.00014 0.00185 1.13598 D10 0.95640 -0.00004 0.00150 0.00273 0.00423 0.96064 D11 3.05834 -0.00002 0.00089 0.00322 0.00411 3.06244 D12 -1.12887 -0.00012 0.00072 0.00139 0.00211 -1.12676 D13 -1.06044 -0.00003 0.00264 0.00183 0.00447 -1.05596 D14 1.04150 -0.00001 0.00202 0.00233 0.00435 1.04585 D15 3.13748 -0.00011 0.00186 0.00049 0.00235 3.13983 D16 3.06516 0.00024 -0.00313 0.01813 0.01500 3.08016 D17 -1.13968 0.00025 -0.00283 0.01896 0.01613 -1.12356 D18 0.96962 0.00028 -0.00283 0.01944 0.01661 0.98623 D19 -0.99361 -0.00013 -0.00323 0.01561 0.01238 -0.98123 D20 1.08474 -0.00011 -0.00293 0.01643 0.01350 1.09824 D21 -3.08915 -0.00009 -0.00293 0.01692 0.01399 -3.07516 D22 1.01976 -0.00007 -0.00472 0.01542 0.01071 1.03046 D23 3.09810 -0.00006 -0.00441 0.01625 0.01183 3.10994 D24 -1.07579 -0.00003 -0.00442 0.01674 0.01232 -1.06347 D25 -1.74803 -0.00013 0.00021 -0.01240 -0.01220 -1.76023 D26 2.32182 -0.00031 -0.00026 -0.01545 -0.01571 2.30612 D27 0.31002 -0.00014 -0.00021 -0.01360 -0.01381 0.29620 D28 0.93398 0.00027 0.00332 0.00390 0.00723 0.94121 D29 -1.27935 0.00010 0.00286 0.00086 0.00372 -1.27563 D30 2.99202 0.00026 0.00291 0.00270 0.00562 2.99764 D31 0.94968 -0.00004 0.00540 0.00728 0.01268 0.96236 D32 -1.26853 0.00019 0.00330 0.01005 0.01334 -1.25519 D33 3.00687 0.00014 0.00416 0.00748 0.01164 3.01850 D34 -1.73195 -0.00037 0.00204 -0.00920 -0.00715 -1.73909 D35 2.33303 -0.00014 -0.00006 -0.00643 -0.00649 2.32655 D36 0.32524 -0.00019 0.00080 -0.00899 -0.00819 0.31705 D37 3.07194 -0.00007 -0.00053 -0.00814 -0.00868 3.06326 D38 -1.13385 -0.00003 -0.00012 -0.00692 -0.00704 -1.14089 D39 0.97760 -0.00003 -0.00041 -0.00747 -0.00788 0.96973 D40 -0.99197 -0.00001 0.00086 -0.00535 -0.00448 -0.99645 D41 1.08543 0.00003 0.00128 -0.00413 -0.00285 1.08258 D42 -3.08630 0.00003 0.00099 -0.00467 -0.00368 -3.08999 D43 1.02312 -0.00003 -0.00037 -0.00701 -0.00737 1.01574 D44 3.10052 0.00001 0.00005 -0.00579 -0.00574 3.09478 D45 -1.07122 0.00001 -0.00024 -0.00633 -0.00657 -1.07779 D46 1.11717 0.00022 0.00133 0.00773 0.00906 1.12623 D47 -3.07749 0.00020 0.00146 0.00796 0.00942 -3.06807 D48 -0.97449 0.00019 0.00140 0.00734 0.00874 -0.96575 D49 -1.14463 -0.00004 0.00028 0.00558 0.00586 -1.13877 D50 0.94390 -0.00006 0.00041 0.00581 0.00622 0.95012 D51 3.04689 -0.00006 0.00035 0.00519 0.00554 3.05243 D52 3.12107 0.00000 0.00153 0.00661 0.00814 3.12921 D53 -1.07358 -0.00002 0.00166 0.00684 0.00849 -1.06509 D54 1.02941 -0.00002 0.00160 0.00622 0.00781 1.03722 D55 0.97205 0.00017 -0.00286 0.00106 -0.00180 0.97025 D56 3.06881 0.00006 -0.00299 -0.00093 -0.00392 3.06488 D57 -1.13767 0.00008 -0.00276 -0.00025 -0.00302 -1.14069 D58 -3.08644 0.00002 -0.00068 -0.00157 -0.00225 -3.08870 D59 -0.98968 -0.00009 -0.00081 -0.00356 -0.00438 -0.99406 D60 1.08702 -0.00007 -0.00059 -0.00288 -0.00347 1.08355 D61 -1.07395 0.00002 -0.00161 -0.00054 -0.00215 -1.07610 D62 1.02281 -0.00009 -0.00174 -0.00253 -0.00428 1.01853 D63 3.09951 -0.00007 -0.00152 -0.00185 -0.00337 3.09614 D64 -0.94899 0.00013 -0.00028 0.00170 0.00142 -0.94757 D65 1.14548 0.00012 -0.00013 0.00150 0.00137 1.14686 D66 -3.05215 0.00016 0.00008 0.00201 0.00209 -3.05007 D67 3.06888 -0.00010 -0.00258 0.00480 0.00222 3.07110 D68 -1.11983 -0.00011 -0.00242 0.00459 0.00217 -1.11766 D69 0.96572 -0.00007 -0.00221 0.00510 0.00289 0.96860 D70 1.05135 0.00001 -0.00140 0.00480 0.00341 1.05476 D71 -3.13736 0.00001 -0.00124 0.00460 0.00336 -3.13399 D72 -1.05181 0.00005 -0.00104 0.00511 0.00407 -1.04773 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.050062 0.001800 NO RMS Displacement 0.011362 0.001200 NO Predicted change in Energy=-3.024443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293244 -0.156558 0.094048 2 7 0 0.148764 0.321202 1.409824 3 6 0 1.339082 -0.293496 2.011706 4 6 0 1.064491 -1.354041 3.100312 5 1 0 2.003978 -1.812269 3.432861 6 1 0 0.588648 -0.912773 3.983973 7 1 0 0.414028 -2.150920 2.727483 8 6 0 2.314299 0.776714 2.536420 9 1 0 1.873163 1.355256 3.357029 10 1 0 3.234962 0.317921 2.917642 11 1 0 2.578502 1.475937 1.737130 12 1 0 1.854956 -0.808386 1.193285 13 6 0 -0.845419 0.931891 2.299929 14 6 0 -2.087967 0.067075 2.602306 15 1 0 -1.809104 -0.907933 3.013029 16 1 0 -2.733774 0.569716 3.332777 17 1 0 -2.689333 -0.103381 1.701230 18 6 0 -1.267062 2.324239 1.794893 19 1 0 -0.388076 2.959515 1.649314 20 1 0 -1.800425 2.263142 0.838820 21 1 0 -1.938414 2.813507 2.511139 22 1 0 -0.331623 1.091399 3.254765 23 6 0 0.669366 0.299778 -1.017480 24 1 0 0.291294 0.011526 -2.006046 25 1 0 0.791525 1.386985 -0.994439 26 1 0 1.661504 -0.153312 -0.902328 27 6 0 -0.553520 -1.675391 -0.010300 28 1 0 -0.937953 -1.929773 -1.005873 29 1 0 0.365794 -2.253290 0.140448 30 1 0 -1.287488 -2.008243 0.729464 31 1 0 -1.249138 0.343395 -0.100203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467955 0.000000 3 C 2.522033 1.468663 0.000000 4 C 3.509278 2.550047 1.544415 0.000000 5 H 4.377931 3.476520 2.183676 1.096904 0.000000 6 H 4.059693 2.888327 2.199203 1.096358 1.765213 7 H 3.378268 2.813889 2.195013 1.094130 1.772056 8 C 3.692622 2.483194 1.540040 2.533793 2.757306 9 H 4.198326 2.799004 2.193973 2.839039 3.171132 10 H 4.543792 3.434842 2.188358 2.745864 2.513659 11 H 3.689402 2.710013 2.177716 3.487014 3.744046 12 H 2.499593 2.057656 1.095925 2.135258 2.458799 13 C 2.521018 1.467525 2.521248 3.084454 4.114974 14 C 3.092314 2.547462 3.496210 3.493647 4.578839 15 H 3.373847 2.813234 3.360247 2.909327 3.941279 16 H 4.119834 3.473980 4.367897 4.264000 5.303788 17 H 2.885673 2.884438 4.044832 4.196758 5.286399 18 C 3.161574 2.482941 3.700207 4.546427 5.522077 19 H 3.483928 2.703007 3.700876 4.777249 5.627867 20 H 2.946392 2.810074 4.215277 5.138686 6.149106 21 H 4.167757 3.432316 4.543664 5.170398 6.147343 22 H 3.398382 2.056157 2.500877 2.820136 3.730689 23 C 1.539596 2.482598 3.158554 4.455048 5.103672 24 H 2.186397 3.432839 4.163319 5.342050 5.986754 25 H 2.178084 2.707308 3.487225 4.935050 5.595199 26 H 2.194041 2.803497 2.935166 4.221291 4.654384 27 C 1.544502 2.548792 3.095171 3.520956 4.291257 28 H 2.183979 3.476123 4.119232 4.604563 5.326455 29 H 2.198356 2.878615 2.879182 3.171375 3.703799 30 H 2.195681 2.819933 3.388712 3.403044 4.263861 31 H 1.096093 2.057864 3.400687 4.298542 5.264237 6 7 8 9 10 6 H 0.000000 7 H 1.772644 0.000000 8 C 2.815607 3.495507 0.000000 9 H 2.680857 3.849502 1.096681 0.000000 10 H 3.107193 3.753532 1.097015 1.767377 0.000000 11 H 3.835852 4.338183 1.094340 1.770915 1.779199 12 H 3.066329 2.496484 2.127805 3.059979 2.479192 13 C 2.880163 3.357489 3.172354 2.947438 4.172295 14 C 3.167550 3.345916 4.459582 4.233151 5.338159 15 H 2.586885 2.562981 4.479693 4.335834 5.191765 16 H 3.695987 4.204391 5.114692 4.673493 5.988452 17 H 4.075683 3.857002 5.148635 5.068102 6.062543 18 C 4.325965 4.870609 3.971252 3.638710 5.055106 19 H 4.625931 5.284161 3.585305 3.256247 4.659730 20 H 5.068145 5.287229 4.692789 4.545425 5.784506 21 H 4.737135 5.497847 4.715372 4.167751 5.758213 22 H 2.322789 3.368480 2.759701 2.222872 3.665031 23 C 5.146973 4.482841 3.945058 4.658271 4.697637 24 H 6.068202 5.205529 5.031109 5.750695 5.744716 25 H 5.487680 5.148978 3.893358 4.483996 4.734729 26 H 5.060013 4.326911 3.621613 4.523571 4.158124 27 C 4.223784 2.942403 4.552251 5.139311 5.186398 28 H 5.316329 3.976770 5.518157 6.142369 6.152992 29 H 4.076681 2.589508 4.326462 5.063611 4.749321 30 H 3.913026 2.628230 4.898361 5.311020 5.536399 31 H 4.651442 4.121109 4.453946 4.767083 5.405108 11 12 13 14 15 11 H 0.000000 12 H 2.457116 0.000000 13 C 3.512260 3.397831 0.000000 14 C 4.950693 4.277665 1.543782 0.000000 15 H 5.153819 4.092276 2.195940 1.094120 0.000000 16 H 5.620285 5.247194 2.182620 1.096951 1.772202 17 H 5.499602 4.626619 2.197782 1.096647 1.772829 18 C 3.938441 4.463437 1.539960 2.533888 3.496369 19 H 3.318027 4.408655 2.178008 3.487697 4.340068 20 H 4.538905 4.787666 2.195246 2.831126 3.844863 21 H 4.773962 5.407819 2.186258 2.752011 3.757357 22 H 3.304529 3.555280 1.095965 2.135342 2.497742 23 C 3.551905 2.742469 3.701263 4.556302 4.883276 24 H 4.624629 3.654177 4.547594 5.186606 5.517988 25 H 3.265375 3.276687 3.706691 4.792725 5.299973 26 H 3.234514 2.204118 4.209131 5.137078 5.286265 27 C 4.774300 2.828616 3.495753 3.495201 3.362440 28 H 5.611451 3.727485 4.373329 4.281225 4.237290 29 H 4.620888 2.326761 4.034325 4.179208 3.846022 30 H 5.301017 3.395547 3.362466 2.907792 2.587940 31 H 4.394232 3.554590 2.503988 2.843158 3.401705 16 17 18 19 20 16 H 0.000000 17 H 1.765497 0.000000 18 C 2.755845 2.815131 0.000000 19 H 3.747997 3.831423 1.094250 0.000000 20 H 3.155733 2.671018 1.096488 1.771035 0.000000 21 H 2.518389 3.118984 1.096862 1.779778 1.765954 22 H 2.459384 3.065903 2.127478 2.463842 3.060580 23 C 5.529825 4.339906 3.969589 3.912055 3.660671 24 H 6.161627 4.758281 4.714260 4.744875 4.187878 25 H 5.640962 4.648031 3.591183 3.294501 3.293431 26 H 6.146329 5.070581 4.689324 4.516785 4.566815 27 C 4.579321 3.156304 4.445774 4.925855 4.217561 28 H 5.319426 3.705597 5.103843 5.590842 4.661253 29 H 5.269502 4.048698 5.133924 5.478899 5.057508 30 H 3.938890 2.556952 4.461609 5.131636 4.303463 31 H 3.747095 2.349241 2.741433 3.262870 2.207059 21 22 23 24 25 21 H 0.000000 22 H 2.469901 0.000000 23 C 5.056729 4.458780 0.000000 24 H 5.764343 5.406503 1.096946 0.000000 25 H 4.666541 4.405061 1.094290 1.779176 0.000000 26 H 5.780414 4.775278 1.096763 1.767156 1.771402 27 C 5.331585 4.285442 2.532026 2.746343 3.486520 28 H 5.989073 5.258150 2.748547 2.506000 3.740602 29 H 6.049957 4.623019 2.819772 3.121279 3.836772 30 H 5.181443 4.110791 3.494003 3.749004 4.338399 31 H 3.660009 3.557690 2.126960 2.472914 2.460293 26 27 28 29 30 26 H 0.000000 27 C 2.831743 0.000000 28 H 3.150192 1.097116 0.000000 29 H 2.678835 1.096280 1.765920 0.000000 30 H 3.847085 1.093961 1.771927 1.772097 0.000000 31 H 3.059732 2.137162 2.466650 3.067359 2.493997 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399013 -1.400640 -0.054416 2 7 0 0.001486 -0.001272 -0.244836 3 6 0 1.411658 0.354906 -0.041060 4 6 0 1.743360 1.019024 1.313244 5 1 0 2.824993 1.175258 1.407370 6 1 0 1.264567 2.000508 1.410440 7 1 0 1.417863 0.398444 2.153513 8 6 0 1.944331 1.210820 -1.205274 9 1 0 1.433125 2.179572 -1.259113 10 1 0 3.016192 1.412662 -1.087738 11 1 0 1.789138 0.696157 -2.158488 12 1 0 1.965498 -0.590253 -0.072472 13 6 0 -1.013323 1.044335 -0.070198 14 6 0 -1.750141 1.036392 1.286378 15 1 0 -1.049505 1.091370 2.124940 16 1 0 -2.429511 1.894801 1.356317 17 1 0 -2.357359 0.131594 1.409908 18 6 0 -2.023257 1.042498 -1.232741 19 1 0 -1.501496 1.120362 -2.191431 20 1 0 -2.620442 0.123032 -1.248108 21 1 0 -2.722494 1.883014 -1.144944 22 1 0 -0.473259 1.996073 -0.130757 23 6 0 0.129864 -2.292184 -1.192746 24 1 0 -0.240859 -3.319502 -1.090412 25 1 0 -0.189472 -1.901486 -2.163751 26 1 0 1.225638 -2.338741 -1.192085 27 6 0 -0.044515 -2.014227 1.317929 28 1 0 -0.435513 -3.036628 1.391951 29 1 0 1.040205 -2.069606 1.466737 30 1 0 -0.469397 -1.430670 2.139931 31 1 0 -1.492099 -1.412608 -0.134662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1638141 1.1630238 0.9328377 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8956111254 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.89D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.864548 0.001610 0.000731 0.502548 Ang= 60.34 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351299193 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 0.000481766 0.000078074 0.000175945 2 7 -0.000117433 -0.001110982 0.000421801 3 6 -0.000053856 0.000361870 -0.000245831 4 6 -0.000259485 -0.000005123 -0.000169331 5 1 0.000089481 0.000051712 -0.000037292 6 1 -0.000094499 0.000141841 -0.000006002 7 1 -0.000079337 -0.000234543 0.000037485 8 6 0.000031378 0.000329919 -0.000056775 9 1 0.000049401 -0.000043551 0.000148499 10 1 -0.000086225 -0.000156536 -0.000002132 11 1 -0.000058218 0.000137561 -0.000082118 12 1 -0.000129466 -0.000105136 -0.000183904 13 6 0.000554590 0.000104616 -0.000322973 14 6 -0.000554230 -0.000000668 -0.000090599 15 1 0.000103424 0.000025750 0.000024562 16 1 -0.000090538 0.000016594 0.000048626 17 1 0.000165516 -0.000053980 -0.000040029 18 6 -0.000129901 0.000127617 0.000145819 19 1 0.000149366 0.000068929 0.000003984 20 1 -0.000090809 -0.000072785 -0.000213093 21 1 -0.000047926 0.000067224 0.000084954 22 1 0.000195242 0.000074537 0.000079249 23 6 0.000255532 0.000202335 -0.000283298 24 1 -0.000011374 -0.000045532 0.000031634 25 1 0.000031566 0.000188088 0.000099608 26 1 0.000044733 0.000020304 -0.000117692 27 6 -0.000214285 -0.000004126 0.000022524 28 1 0.000028803 -0.000011716 0.000057668 29 1 0.000185428 -0.000053326 -0.000062494 30 1 -0.000161248 -0.000106621 0.000256441 31 1 -0.000187396 0.000007655 0.000274762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110982 RMS 0.000204957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929057 RMS 0.000152615 Search for a local minimum. Step number 26 out of a maximum of 169 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 22 23 24 25 26 DE= -2.69D-05 DEPred=-3.02D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-02 DXNew= 5.0454D+00 2.1174D-01 Trust test= 8.89D-01 RLast= 7.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00220 0.00240 0.00252 0.00279 0.00314 Eigenvalues --- 0.00451 0.00689 0.01011 0.01336 0.01348 Eigenvalues --- 0.03408 0.04340 0.04448 0.04948 0.05014 Eigenvalues --- 0.05143 0.05294 0.05328 0.05384 0.05398 Eigenvalues --- 0.05448 0.05454 0.05466 0.05491 0.05502 Eigenvalues --- 0.05576 0.05747 0.05992 0.06083 0.06306 Eigenvalues --- 0.06757 0.13403 0.13903 0.15002 0.15228 Eigenvalues --- 0.15540 0.15721 0.15814 0.15984 0.16003 Eigenvalues --- 0.16004 0.16014 0.16042 0.16059 0.16121 Eigenvalues --- 0.16147 0.16233 0.16407 0.16714 0.17696 Eigenvalues --- 0.18319 0.19551 0.20672 0.21472 0.23338 Eigenvalues --- 0.26801 0.27455 0.27822 0.28162 0.28293 Eigenvalues --- 0.28759 0.29838 0.31121 0.31860 0.32008 Eigenvalues --- 0.32040 0.32092 0.32122 0.32130 0.32145 Eigenvalues --- 0.32195 0.32231 0.32265 0.32300 0.32378 Eigenvalues --- 0.32439 0.32491 0.32514 0.32600 0.32649 Eigenvalues --- 0.32795 0.33070 0.33969 0.34829 0.43337 Eigenvalues --- 0.50574 0.50827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-8.17159195D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94020 0.23802 -0.16268 -0.01555 Iteration 1 RMS(Cart)= 0.01122690 RMS(Int)= 0.00004604 Iteration 2 RMS(Cart)= 0.00007112 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77403 -0.00064 0.00021 -0.00184 -0.00163 2.77240 R2 2.90941 0.00051 -0.00045 0.00061 0.00016 2.90957 R3 2.91869 0.00018 -0.00009 -0.00045 -0.00053 2.91815 R4 2.07132 0.00012 -0.00012 -0.00012 -0.00024 2.07108 R5 2.77537 -0.00093 0.00020 -0.00225 -0.00205 2.77332 R6 2.77322 -0.00020 0.00014 -0.00098 -0.00084 2.77238 R7 2.91852 -0.00003 -0.00003 -0.00012 -0.00016 2.91837 R8 2.91025 0.00015 -0.00035 -0.00048 -0.00083 2.90942 R9 2.07100 0.00012 -0.00016 0.00083 0.00067 2.07167 R10 2.07285 0.00004 -0.00007 -0.00003 -0.00010 2.07275 R11 2.07182 0.00009 -0.00023 0.00023 0.00000 2.07182 R12 2.06761 0.00021 -0.00026 0.00013 -0.00013 2.06748 R13 2.07243 0.00007 -0.00016 -0.00010 -0.00026 2.07217 R14 2.07306 -0.00001 0.00004 0.00006 0.00011 2.07317 R15 2.06800 0.00013 -0.00020 0.00039 0.00019 2.06819 R16 2.91733 0.00031 -0.00032 0.00025 -0.00007 2.91725 R17 2.91010 0.00020 -0.00018 -0.00017 -0.00035 2.90975 R18 2.07107 0.00017 0.00004 0.00019 0.00023 2.07130 R19 2.06759 0.00001 -0.00024 0.00009 -0.00015 2.06744 R20 2.07294 0.00009 -0.00007 0.00005 -0.00003 2.07291 R21 2.07236 -0.00005 -0.00003 0.00005 0.00001 2.07238 R22 2.06783 0.00016 -0.00014 0.00032 0.00018 2.06802 R23 2.07206 0.00024 -0.00026 0.00021 -0.00005 2.07201 R24 2.07277 0.00012 -0.00011 0.00022 0.00010 2.07287 R25 2.07293 -0.00002 -0.00018 0.00022 0.00004 2.07297 R26 2.06791 0.00019 -0.00006 0.00030 0.00024 2.06815 R27 2.07258 0.00002 -0.00013 0.00009 -0.00004 2.07254 R28 2.07325 -0.00006 0.00009 -0.00005 0.00004 2.07329 R29 2.07167 0.00018 -0.00046 0.00038 -0.00008 2.07159 R30 2.06729 0.00031 -0.00011 0.00066 0.00055 2.06783 A1 1.94163 -0.00001 -0.00100 -0.00033 -0.00133 1.94029 A2 2.01678 -0.00024 0.00109 -0.00068 0.00040 2.01719 A3 1.84730 -0.00007 0.00035 -0.00021 0.00013 1.84743 A4 1.92630 0.00035 0.00007 0.00198 0.00205 1.92835 A5 1.85680 -0.00003 -0.00029 0.00008 -0.00021 1.85659 A6 1.86461 -0.00001 -0.00027 -0.00092 -0.00120 1.86341 A7 2.06593 -0.00018 0.00068 0.00166 0.00229 2.06822 A8 2.06588 -0.00013 0.00016 0.00210 0.00220 2.06808 A9 2.06538 0.00036 -0.00069 0.00296 0.00220 2.06758 A10 2.01770 -0.00022 0.00009 -0.00190 -0.00181 2.01589 A11 1.94121 0.00002 0.00025 0.00106 0.00130 1.94252 A12 1.84638 -0.00002 0.00002 -0.00003 -0.00001 1.84636 A13 1.92797 0.00015 0.00014 0.00034 0.00048 1.92846 A14 1.86236 0.00003 -0.00041 0.00023 -0.00018 1.86218 A15 1.85756 0.00004 -0.00014 0.00043 0.00029 1.85785 A16 1.92653 -0.00015 0.00055 0.00089 0.00144 1.92797 A17 1.94862 -0.00020 0.00026 -0.00061 -0.00035 1.94827 A18 1.94513 0.00026 -0.00060 0.00018 -0.00042 1.94471 A19 1.87079 0.00014 0.00001 0.00008 0.00009 1.87088 A20 1.88414 -0.00003 -0.00006 -0.00052 -0.00058 1.88356 A21 1.88574 -0.00001 -0.00016 -0.00004 -0.00020 1.88553 A22 1.94639 0.00007 0.00015 0.00029 0.00044 1.94683 A23 1.93822 -0.00027 0.00069 -0.00022 0.00047 1.93869 A24 1.92628 0.00004 -0.00050 -0.00010 -0.00060 1.92568 A25 1.87358 0.00003 -0.00014 -0.00094 -0.00108 1.87250 A26 1.88238 0.00000 -0.00002 0.00063 0.00061 1.88299 A27 1.89486 0.00014 -0.00019 0.00034 0.00015 1.89501 A28 2.01634 -0.00004 0.00093 -0.00276 -0.00183 2.01451 A29 1.94209 0.00009 0.00021 0.00129 0.00150 1.94359 A30 1.84564 -0.00002 -0.00038 0.00101 0.00063 1.84627 A31 1.92875 -0.00012 0.00046 0.00031 0.00077 1.92952 A32 1.86316 0.00014 -0.00143 0.00034 -0.00109 1.86207 A33 1.85719 -0.00004 0.00000 0.00001 0.00001 1.85720 A34 1.94722 -0.00016 0.00000 -0.00145 -0.00146 1.94576 A35 1.92580 0.00014 0.00000 0.00165 0.00165 1.92745 A36 1.94712 -0.00013 0.00019 -0.00044 -0.00025 1.94686 A37 1.88431 0.00002 -0.00003 -0.00065 -0.00068 1.88364 A38 1.88567 0.00008 0.00000 -0.00023 -0.00023 1.88545 A39 1.87081 0.00006 -0.00017 0.00118 0.00100 1.87182 A40 1.92688 -0.00005 0.00012 0.00052 0.00064 1.92751 A41 1.94847 -0.00008 0.00008 -0.00086 -0.00077 1.94770 A42 1.93557 0.00003 0.00028 0.00146 0.00174 1.93731 A43 1.88292 0.00005 -0.00017 -0.00025 -0.00043 1.88250 A44 1.89607 0.00000 -0.00019 -0.00111 -0.00131 1.89476 A45 1.87182 0.00004 -0.00014 0.00017 0.00003 1.87186 A46 1.93612 -0.00006 0.00021 0.00178 0.00199 1.93810 A47 1.92738 -0.00011 -0.00003 -0.00189 -0.00192 1.92546 A48 1.94695 0.00020 -0.00021 0.00025 0.00004 1.94699 A49 1.89497 0.00009 -0.00023 0.00030 0.00007 1.89505 A50 1.87323 -0.00007 0.00023 -0.00004 0.00019 1.87342 A51 1.88310 -0.00004 0.00003 -0.00041 -0.00038 1.88272 A52 1.92663 0.00004 0.00007 0.00070 0.00077 1.92739 A53 1.94742 -0.00009 0.00019 0.00101 0.00119 1.94861 A54 1.94613 0.00002 0.00018 -0.00107 -0.00089 1.94524 A55 1.87171 -0.00002 -0.00010 -0.00068 -0.00079 1.87092 A56 1.88388 0.00001 -0.00028 -0.00021 -0.00048 1.88340 A57 1.88520 0.00003 -0.00008 0.00022 0.00014 1.88533 D1 -1.24948 -0.00015 -0.00020 -0.00422 -0.00441 -1.25389 D2 2.33240 -0.00036 -0.00028 -0.02118 -0.02147 2.31093 D3 0.96461 0.00012 -0.00007 -0.00233 -0.00239 0.96222 D4 -1.73670 -0.00009 -0.00015 -0.01929 -0.01946 -1.75615 D5 3.02397 -0.00008 0.00044 -0.00403 -0.00358 3.02039 D6 0.32266 -0.00029 0.00036 -0.02099 -0.02064 0.30202 D7 -3.05981 0.00004 0.00085 -0.00387 -0.00303 -3.06284 D8 -0.95800 0.00003 0.00068 -0.00358 -0.00290 -0.96090 D9 1.13598 0.00003 0.00056 -0.00519 -0.00464 1.13135 D10 0.96064 0.00008 0.00014 -0.00430 -0.00416 0.95647 D11 3.06244 0.00008 -0.00003 -0.00400 -0.00404 3.05841 D12 -1.12676 0.00008 -0.00015 -0.00562 -0.00577 -1.13253 D13 -1.05596 -0.00007 0.00059 -0.00425 -0.00366 -1.05962 D14 1.04585 -0.00007 0.00042 -0.00395 -0.00353 1.04231 D15 3.13983 -0.00007 0.00030 -0.00557 -0.00527 3.13456 D16 3.08016 -0.00011 -0.00351 -0.00186 -0.00537 3.07479 D17 -1.12356 -0.00016 -0.00347 -0.00161 -0.00508 -1.12864 D18 0.98623 -0.00016 -0.00332 -0.00137 -0.00469 0.98153 D19 -0.98123 -0.00001 -0.00393 -0.00113 -0.00506 -0.98629 D20 1.09824 -0.00006 -0.00390 -0.00088 -0.00478 1.09347 D21 -3.07516 -0.00006 -0.00374 -0.00064 -0.00439 -3.07955 D22 1.03046 0.00013 -0.00439 -0.00055 -0.00493 1.02553 D23 3.10994 0.00008 -0.00435 -0.00029 -0.00464 3.10529 D24 -1.06347 0.00007 -0.00420 -0.00006 -0.00426 -1.06772 D25 -1.76023 0.00004 0.00104 -0.00958 -0.00854 -1.76877 D26 2.30612 -0.00001 0.00055 -0.00939 -0.00883 2.29728 D27 0.29620 -0.00006 0.00059 -0.01040 -0.00981 0.28639 D28 0.94121 0.00012 0.00136 0.00716 0.00852 0.94972 D29 -1.27563 0.00008 0.00087 0.00735 0.00822 -1.26741 D30 2.99764 0.00003 0.00090 0.00634 0.00724 3.00488 D31 0.96236 -0.00008 0.00042 0.00927 0.00969 0.97204 D32 -1.25519 0.00004 -0.00120 0.01003 0.00883 -1.24636 D33 3.01850 0.00005 -0.00109 0.00881 0.00772 3.02622 D34 -1.73909 -0.00015 -0.00004 -0.00735 -0.00739 -1.74649 D35 2.32655 -0.00003 -0.00166 -0.00660 -0.00825 2.31830 D36 0.31705 -0.00002 -0.00155 -0.00781 -0.00936 0.30769 D37 3.06326 0.00002 -0.00022 0.00576 0.00554 3.06880 D38 -1.14089 -0.00003 0.00033 0.00605 0.00638 -1.13451 D39 0.96973 -0.00001 -0.00012 0.00570 0.00558 0.97531 D40 -0.99645 0.00000 0.00032 0.00594 0.00626 -0.99019 D41 1.08258 -0.00005 0.00087 0.00623 0.00710 1.08969 D42 -3.08999 -0.00003 0.00043 0.00588 0.00631 -3.08368 D43 1.01574 0.00015 0.00000 0.00675 0.00674 1.02249 D44 3.09478 0.00009 0.00054 0.00704 0.00758 3.10237 D45 -1.07779 0.00012 0.00010 0.00668 0.00679 -1.07100 D46 1.12623 0.00005 -0.00071 0.01341 0.01270 1.13893 D47 -3.06807 -0.00006 -0.00033 0.01227 0.01194 -3.05613 D48 -0.96575 -0.00002 -0.00045 0.01249 0.01204 -0.95371 D49 -1.13877 0.00020 -0.00114 0.01483 0.01369 -1.12508 D50 0.95012 0.00010 -0.00076 0.01369 0.01293 0.96304 D51 3.05243 0.00013 -0.00088 0.01391 0.01303 3.06546 D52 3.12921 0.00006 -0.00064 0.01415 0.01350 -3.14048 D53 -1.06509 -0.00004 -0.00026 0.01301 0.01274 -1.05235 D54 1.03722 -0.00001 -0.00038 0.01323 0.01285 1.05007 D55 0.97025 0.00002 -0.00234 0.00899 0.00665 0.97690 D56 3.06488 0.00004 -0.00238 0.00833 0.00595 3.07083 D57 -1.14069 0.00012 -0.00247 0.01061 0.00813 -1.13256 D58 -3.08870 0.00000 -0.00086 0.00875 0.00789 -3.08081 D59 -0.99406 0.00002 -0.00090 0.00809 0.00719 -0.98687 D60 1.08355 0.00010 -0.00100 0.01037 0.00937 1.09292 D61 -1.07610 -0.00002 -0.00142 0.00911 0.00769 -1.06842 D62 1.01853 0.00000 -0.00146 0.00844 0.00698 1.02552 D63 3.09614 0.00007 -0.00155 0.01072 0.00917 3.10531 D64 -0.94757 -0.00002 -0.00174 -0.00582 -0.00755 -0.95513 D65 1.14686 -0.00004 -0.00182 -0.00635 -0.00817 1.13868 D66 -3.05007 -0.00002 -0.00175 -0.00572 -0.00747 -3.05754 D67 3.07110 0.00006 -0.00353 -0.00341 -0.00694 3.06416 D68 -1.11766 0.00004 -0.00361 -0.00394 -0.00756 -1.12522 D69 0.96860 0.00006 -0.00355 -0.00331 -0.00686 0.96175 D70 1.05476 -0.00003 -0.00208 -0.00397 -0.00604 1.04872 D71 -3.13399 -0.00004 -0.00216 -0.00450 -0.00666 -3.14066 D72 -1.04773 -0.00002 -0.00210 -0.00387 -0.00596 -1.05370 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.041321 0.001800 NO RMS Displacement 0.011231 0.001200 NO Predicted change in Energy=-2.061058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295310 -0.162461 0.095762 2 7 0 0.144542 0.310500 1.413032 3 6 0 1.336609 -0.299248 2.013837 4 6 0 1.063938 -1.356378 3.106124 5 1 0 2.003783 -1.809578 3.444331 6 1 0 0.582676 -0.913426 3.986002 7 1 0 0.418419 -2.157707 2.734446 8 6 0 2.311872 0.773000 2.532983 9 1 0 1.877455 1.345247 3.361371 10 1 0 3.239004 0.317427 2.902369 11 1 0 2.563677 1.476995 1.733743 12 1 0 1.851225 -0.816995 1.195953 13 6 0 -0.845182 0.932198 2.299748 14 6 0 -2.091346 0.074324 2.606779 15 1 0 -1.815352 -0.896552 3.028864 16 1 0 -2.739154 0.584958 3.329876 17 1 0 -2.688918 -0.105175 1.704927 18 6 0 -1.259752 2.324324 1.788844 19 1 0 -0.378410 2.957250 1.646582 20 1 0 -1.787067 2.261583 0.829558 21 1 0 -1.933904 2.818920 2.498860 22 1 0 -0.330890 1.093150 3.254212 23 6 0 0.662694 0.310078 -1.013086 24 1 0 0.289856 0.023730 -2.004215 25 1 0 0.771773 1.398625 -0.982698 26 1 0 1.660128 -0.131446 -0.898970 27 6 0 -0.545535 -1.682053 -0.017562 28 1 0 -0.934433 -1.933037 -1.012286 29 1 0 0.377978 -2.255593 0.123555 30 1 0 -1.273304 -2.024269 0.724480 31 1 0 -1.255252 0.331039 -0.094263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467093 0.000000 3 C 2.522079 1.467577 0.000000 4 C 3.512161 2.547613 1.544333 0.000000 5 H 4.383120 3.475296 2.184613 1.096852 0.000000 6 H 4.058174 2.882730 2.198878 1.096358 1.765231 7 H 3.384238 2.813039 2.194589 1.094061 1.771585 8 C 3.689516 2.483045 1.539599 2.533788 2.755937 9 H 4.202177 2.805301 2.193793 2.832974 3.158444 10 H 4.538581 3.434221 2.188353 2.752100 2.518660 11 H 3.680300 2.704770 2.176968 3.487212 3.747153 12 H 2.499289 2.056972 1.096278 2.135301 2.462459 13 C 2.521546 1.467082 2.521590 3.087485 4.116311 14 C 3.096292 2.545586 3.498859 3.500295 4.584830 15 H 3.384155 2.812307 3.364805 2.916799 3.948673 16 H 4.121954 3.473517 4.373285 4.275786 5.314353 17 H 2.884797 2.878625 4.042024 4.196759 5.286962 18 C 3.159236 2.483700 3.697951 4.547782 5.520910 19 H 3.484903 2.708009 3.698776 4.776820 5.624002 20 H 2.939351 2.806828 4.209243 5.138154 6.146702 21 H 4.165153 3.433821 4.544719 5.175802 6.149983 22 H 3.399063 2.056336 2.501570 2.822704 3.729970 23 C 1.539678 2.480833 3.160332 4.461610 5.114688 24 H 2.187919 3.432336 4.164702 5.349716 5.998768 25 H 2.176862 2.704987 3.490134 4.939015 5.604374 26 H 2.194127 2.799585 2.935519 4.230447 4.668886 27 C 1.544220 2.548151 3.095351 3.529006 4.301162 28 H 2.184305 3.475603 4.121204 4.613819 5.339456 29 H 2.198929 2.881332 2.884341 3.189804 3.724208 30 H 2.195014 2.817009 3.383753 3.403088 4.264150 31 H 1.095966 2.057130 3.399866 4.297499 5.265472 6 7 8 9 10 6 H 0.000000 7 H 1.772458 0.000000 8 C 2.818761 3.494968 0.000000 9 H 2.677354 3.846104 1.096545 0.000000 10 H 3.121752 3.756354 1.097073 1.766611 0.000000 11 H 3.835512 4.337580 1.094440 1.771280 1.779424 12 H 3.066413 2.493472 2.127893 3.060231 2.474814 13 C 2.878986 3.366477 3.169658 2.951340 4.173928 14 C 3.166750 3.361128 4.458915 4.235096 5.344073 15 H 2.582041 2.582039 4.479651 4.332788 5.199641 16 H 3.702730 4.224572 5.116958 4.678901 5.999393 17 H 4.069386 3.863721 5.144392 5.069448 6.062403 18 C 4.324936 4.878424 3.964448 3.643282 5.050385 19 H 4.623711 5.289723 3.576908 3.260058 4.650952 20 H 5.065521 5.293665 4.681755 4.547359 5.773879 21 H 4.740799 5.509604 4.713126 4.176373 5.760145 22 H 2.323030 3.376344 2.758053 2.225270 3.670107 23 C 5.147256 4.493732 3.938107 4.656510 4.687026 24 H 6.070148 5.218247 5.023556 5.749468 5.732216 25 H 5.483549 5.156502 3.888872 4.482891 4.727575 26 H 5.063136 4.341577 3.608476 4.514240 4.140594 27 C 4.229914 2.954488 4.549433 5.143211 5.181377 28 H 5.322040 3.989823 5.516345 6.146766 6.148715 29 H 4.094119 2.613038 4.326392 5.069313 4.746337 30 H 3.913586 2.630530 4.893759 5.313578 5.530612 31 H 4.644915 4.122696 4.452204 4.773246 5.401697 11 12 13 14 15 11 H 0.000000 12 H 2.461543 0.000000 13 C 3.498213 3.398331 0.000000 14 C 4.939527 4.281209 1.543743 0.000000 15 H 5.146549 4.099961 2.194805 1.094042 0.000000 16 H 5.609224 5.252683 2.183774 1.096937 1.771691 17 H 5.485786 4.623704 2.197571 1.096654 1.772627 18 C 3.916582 4.460670 1.539774 2.534377 3.495767 19 H 3.294637 4.406729 2.178379 3.488179 4.339043 20 H 4.512439 4.780068 2.194509 2.834644 3.848580 21 H 4.755460 5.407831 2.187390 2.751226 3.754956 22 H 3.292064 3.556221 1.096085 2.134569 2.492654 23 C 3.538432 2.750045 3.692640 4.554530 4.892242 24 H 4.610267 3.658655 4.542876 5.189793 5.532694 25 H 3.255168 3.289484 3.688706 4.778658 5.296573 26 H 3.214757 2.212509 4.199967 5.138695 5.300211 27 C 4.765906 2.822305 3.506284 3.515901 3.392663 28 H 5.604085 3.725823 4.380309 4.297160 4.263944 29 H 4.615430 2.321650 4.048945 4.206243 3.885680 30 H 5.291492 3.382673 3.377197 2.935360 2.622165 31 H 4.386233 3.554270 2.502167 2.839117 3.402148 16 17 18 19 20 16 H 0.000000 17 H 1.766145 0.000000 18 C 2.754778 2.819933 0.000000 19 H 3.746246 3.836704 1.094348 0.000000 20 H 3.157393 2.679767 1.096461 1.770818 0.000000 21 H 2.515870 3.122612 1.096917 1.779065 1.765999 22 H 2.462462 3.065382 2.127411 2.462031 3.060169 23 C 5.523536 4.335128 3.950164 3.894259 3.633874 24 H 6.159740 4.758933 4.699075 4.730797 4.165557 25 H 5.620227 4.632615 3.558856 3.265785 3.252173 26 H 6.144108 5.069041 4.666996 4.491717 4.538453 27 C 4.599635 3.169796 4.452445 4.931576 4.220342 28 H 5.334012 3.715177 5.106592 5.594073 4.659851 29 H 5.297710 4.065819 5.141107 5.483199 5.058729 30 H 3.967981 2.578403 4.476976 5.144574 4.317815 31 H 3.740476 2.341530 2.742133 3.270532 2.205283 21 22 23 24 25 21 H 0.000000 22 H 2.473558 0.000000 23 C 5.036900 4.450869 0.000000 24 H 5.747684 5.401854 1.096968 0.000000 25 H 4.632404 4.388688 1.094420 1.779347 0.000000 26 H 5.759078 4.765786 1.096741 1.767283 1.771243 27 C 5.340291 4.295618 2.533668 2.748521 3.486741 28 H 5.992343 5.265461 2.753612 2.512318 3.743258 29 H 6.061151 4.638705 2.820582 3.119372 3.838252 30 H 5.200124 4.123832 3.495197 3.752805 4.337395 31 H 3.657103 3.556338 2.126780 2.475826 2.457211 26 27 28 29 30 26 H 0.000000 27 C 2.836585 0.000000 28 H 3.160746 1.097137 0.000000 29 H 2.683555 1.096238 1.765390 0.000000 30 H 3.850116 1.094251 1.771868 1.772386 0.000000 31 H 3.059557 2.135913 2.464088 3.066847 2.493621 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946233 -1.107463 -0.044367 2 7 0 -0.000331 -0.002211 -0.234237 3 6 0 1.431145 -0.265470 -0.046208 4 6 0 2.021629 0.201744 1.302126 5 1 0 3.072756 -0.100303 1.385702 6 1 0 1.989207 1.293156 1.400967 7 1 0 1.478735 -0.231170 2.147597 8 6 0 2.260464 0.289020 -1.218870 9 1 0 2.210053 1.383402 -1.265737 10 1 0 3.318099 0.015407 -1.118308 11 1 0 1.887036 -0.105687 -2.168900 12 1 0 1.540469 -1.355850 -0.076968 13 6 0 -0.486558 1.371732 -0.066335 14 6 0 -1.152228 1.677753 1.292479 15 1 0 -0.483848 1.446560 2.127192 16 1 0 -1.418971 2.739761 1.357733 17 1 0 -2.075586 1.101694 1.427447 18 6 0 -1.410786 1.785253 -1.226382 19 1 0 -0.906566 1.640768 -2.186842 20 1 0 -2.333220 1.192634 -1.238356 21 1 0 -1.702366 2.839185 -1.140147 22 1 0 0.400391 2.012194 -0.133672 23 6 0 -0.850973 -2.124924 -1.196022 24 1 0 -1.612787 -2.907618 -1.094195 25 1 0 -0.992452 -1.623765 -2.158611 26 1 0 0.126902 -2.621135 -1.215424 27 6 0 -0.866315 -1.826396 1.319951 28 1 0 -1.651207 -2.589044 1.397547 29 1 0 0.095094 -2.336095 1.452761 30 1 0 -0.995225 -1.125155 2.150029 31 1 0 -1.945069 -0.660955 -0.108390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632722 1.1627132 0.9329881 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8685941352 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976990 0.000062 -0.003391 0.213256 Ang= 24.63 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351268625 A.U. after 9 cycles NFock= 9 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 0.000355360 0.000278688 -0.000210423 2 7 -0.000345403 -0.000749659 0.000505581 3 6 0.000080947 -0.000114828 -0.000213183 4 6 -0.000136967 -0.000098061 -0.000096941 5 1 0.000168155 0.000079834 -0.000032095 6 1 -0.000129646 0.000146928 0.000003494 7 1 -0.000262504 -0.000263904 -0.000104961 8 6 0.000305711 0.000403121 -0.000003687 9 1 -0.000085474 0.000150501 0.000132224 10 1 -0.000119042 -0.000171881 -0.000046259 11 1 0.000064078 0.000106807 -0.000003243 12 1 -0.000183928 -0.000028262 -0.000042013 13 6 0.000409446 0.000128442 0.000201769 14 6 -0.000549043 -0.000182323 -0.000262635 15 1 0.000162753 -0.000193791 -0.000068007 16 1 -0.000082902 0.000117491 -0.000016362 17 1 0.000122183 0.000066382 0.000077611 18 6 -0.000137963 0.000376722 -0.000094374 19 1 0.000164215 -0.000025601 -0.000041230 20 1 -0.000135367 0.000014819 -0.000232630 21 1 -0.000025396 -0.000149905 0.000135962 22 1 0.000289776 -0.000021242 0.000035949 23 6 0.000241885 0.000271844 -0.000386206 24 1 -0.000085757 -0.000106181 0.000047443 25 1 0.000095447 0.000099187 0.000051153 26 1 0.000038378 -0.000050038 -0.000113614 27 6 -0.000351996 -0.000208905 0.000203732 28 1 0.000077869 0.000112643 0.000005921 29 1 0.000254763 0.000033591 0.000102520 30 1 -0.000057378 0.000003229 0.000178054 31 1 -0.000142201 -0.000025651 0.000286448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749659 RMS 0.000203168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711896 RMS 0.000170406 Search for a local minimum. Step number 27 out of a maximum of 169 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 22 23 24 25 26 27 DE= 3.06D-05 DEPred=-2.06D-05 R=-1.48D+00 Trust test=-1.48D+00 RLast= 7.40D-02 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00213 0.00242 0.00271 0.00290 0.00349 Eigenvalues --- 0.00447 0.00710 0.00841 0.01323 0.01372 Eigenvalues --- 0.03398 0.04323 0.04461 0.04961 0.05026 Eigenvalues --- 0.05210 0.05296 0.05335 0.05388 0.05428 Eigenvalues --- 0.05448 0.05463 0.05471 0.05504 0.05513 Eigenvalues --- 0.05582 0.05846 0.05952 0.06055 0.06377 Eigenvalues --- 0.06722 0.13447 0.14348 0.15199 0.15400 Eigenvalues --- 0.15554 0.15726 0.15965 0.15986 0.16004 Eigenvalues --- 0.16014 0.16027 0.16059 0.16108 0.16147 Eigenvalues --- 0.16197 0.16315 0.16378 0.16718 0.17556 Eigenvalues --- 0.19494 0.20015 0.20843 0.21828 0.23571 Eigenvalues --- 0.26915 0.27682 0.27843 0.28184 0.28293 Eigenvalues --- 0.28826 0.30054 0.31372 0.31935 0.32011 Eigenvalues --- 0.32046 0.32096 0.32110 0.32131 0.32156 Eigenvalues --- 0.32194 0.32236 0.32257 0.32306 0.32387 Eigenvalues --- 0.32445 0.32486 0.32513 0.32616 0.32768 Eigenvalues --- 0.32957 0.33102 0.34096 0.34997 0.43233 Eigenvalues --- 0.48541 0.51051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.14779678D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96868 -0.05017 0.03392 0.07830 -0.03073 Iteration 1 RMS(Cart)= 0.00774420 RMS(Int)= 0.00002057 Iteration 2 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77240 -0.00041 0.00003 -0.00021 -0.00017 2.77223 R2 2.90957 0.00053 0.00041 0.00059 0.00101 2.91058 R3 2.91815 0.00005 0.00009 -0.00022 -0.00013 2.91802 R4 2.07108 0.00006 -0.00005 -0.00012 -0.00017 2.07091 R5 2.77332 -0.00051 -0.00012 -0.00024 -0.00036 2.77296 R6 2.77238 -0.00025 0.00013 0.00007 0.00020 2.77258 R7 2.91837 -0.00002 -0.00012 -0.00003 -0.00015 2.91821 R8 2.90942 0.00049 0.00025 0.00079 0.00105 2.91047 R9 2.07167 -0.00004 -0.00004 -0.00006 -0.00009 2.07157 R10 2.07275 0.00010 0.00019 -0.00005 0.00014 2.07289 R11 2.07182 0.00012 0.00003 0.00009 0.00012 2.07194 R12 2.06748 0.00038 0.00025 0.00024 0.00049 2.06796 R13 2.07217 0.00021 0.00019 0.00012 0.00031 2.07248 R14 2.07317 -0.00005 -0.00003 -0.00005 -0.00008 2.07308 R15 2.06819 0.00009 0.00001 0.00002 0.00003 2.06822 R16 2.91725 0.00034 0.00009 0.00075 0.00084 2.91809 R17 2.90975 0.00031 0.00017 0.00071 0.00088 2.91063 R18 2.07130 0.00016 0.00010 0.00001 0.00011 2.07141 R19 2.06744 0.00019 0.00011 0.00020 0.00031 2.06775 R20 2.07291 0.00009 0.00016 -0.00008 0.00008 2.07299 R21 2.07238 -0.00014 0.00003 -0.00051 -0.00048 2.07189 R22 2.06802 0.00012 0.00004 0.00004 0.00008 2.06810 R23 2.07201 0.00027 0.00021 0.00016 0.00038 2.07239 R24 2.07287 0.00004 0.00006 -0.00007 -0.00001 2.07286 R25 2.07297 0.00002 0.00001 -0.00003 -0.00002 2.07295 R26 2.06815 0.00011 -0.00004 0.00005 0.00001 2.06817 R27 2.07254 0.00004 0.00008 0.00003 0.00011 2.07265 R28 2.07329 -0.00006 0.00001 -0.00024 -0.00023 2.07306 R29 2.07159 0.00022 0.00019 0.00007 0.00026 2.07185 R30 2.06783 0.00016 0.00012 0.00005 0.00017 2.06801 A1 1.94029 0.00052 0.00051 0.00100 0.00152 1.94181 A2 2.01719 -0.00071 -0.00071 -0.00265 -0.00336 2.01383 A3 1.84743 -0.00005 -0.00063 0.00074 0.00012 1.84754 A4 1.92835 0.00021 -0.00015 0.00106 0.00091 1.92926 A5 1.85659 -0.00010 0.00080 0.00046 0.00126 1.85785 A6 1.86341 0.00014 0.00028 -0.00046 -0.00019 1.86322 A7 2.06822 -0.00013 -0.00110 0.00194 0.00087 2.06909 A8 2.06808 -0.00011 -0.00057 0.00135 0.00080 2.06888 A9 2.06758 0.00022 0.00010 0.00090 0.00104 2.06862 A10 2.01589 -0.00034 -0.00035 -0.00231 -0.00266 2.01323 A11 1.94252 0.00005 -0.00094 0.00233 0.00140 1.94391 A12 1.84636 0.00005 0.00012 -0.00019 -0.00007 1.84629 A13 1.92846 0.00027 0.00059 0.00023 0.00082 1.92928 A14 1.86218 -0.00001 0.00027 -0.00054 -0.00027 1.86190 A15 1.85785 -0.00001 0.00041 0.00053 0.00094 1.85879 A16 1.92797 -0.00019 -0.00032 0.00055 0.00023 1.92820 A17 1.94827 -0.00018 -0.00023 -0.00107 -0.00131 1.94696 A18 1.94471 0.00010 0.00006 -0.00029 -0.00023 1.94448 A19 1.87088 0.00016 0.00016 0.00041 0.00057 1.87145 A20 1.88356 0.00010 0.00021 0.00058 0.00079 1.88434 A21 1.88553 0.00002 0.00015 -0.00011 0.00004 1.88557 A22 1.94683 0.00006 -0.00022 0.00023 0.00001 1.94684 A23 1.93869 -0.00032 -0.00028 -0.00074 -0.00101 1.93768 A24 1.92568 0.00017 0.00027 0.00023 0.00050 1.92618 A25 1.87250 0.00011 0.00034 -0.00008 0.00026 1.87276 A26 1.88299 -0.00009 -0.00013 0.00013 0.00000 1.88299 A27 1.89501 0.00007 0.00002 0.00025 0.00027 1.89527 A28 2.01451 -0.00024 -0.00026 -0.00186 -0.00211 2.01240 A29 1.94359 0.00024 -0.00046 0.00149 0.00103 1.94462 A30 1.84627 -0.00009 0.00048 -0.00086 -0.00038 1.84589 A31 1.92952 -0.00011 -0.00015 0.00003 -0.00012 1.92940 A32 1.86207 0.00024 0.00012 0.00067 0.00079 1.86286 A33 1.85720 -0.00001 0.00039 0.00065 0.00104 1.85823 A34 1.94576 -0.00013 -0.00008 -0.00096 -0.00104 1.94472 A35 1.92745 0.00002 -0.00038 0.00098 0.00060 1.92805 A36 1.94686 -0.00010 0.00008 -0.00097 -0.00088 1.94598 A37 1.88364 0.00014 0.00041 0.00042 0.00083 1.88447 A38 1.88545 0.00006 0.00010 0.00024 0.00033 1.88578 A39 1.87182 0.00002 -0.00012 0.00036 0.00025 1.87207 A40 1.92751 -0.00010 0.00015 -0.00035 -0.00020 1.92731 A41 1.94770 0.00010 -0.00045 0.00051 0.00006 1.94776 A42 1.93731 -0.00028 -0.00008 -0.00053 -0.00062 1.93669 A43 1.88250 0.00002 0.00004 -0.00017 -0.00013 1.88237 A44 1.89476 0.00018 0.00023 0.00023 0.00046 1.89522 A45 1.87186 0.00008 0.00013 0.00033 0.00046 1.87232 A46 1.93810 -0.00023 -0.00034 -0.00021 -0.00055 1.93755 A47 1.92546 0.00006 0.00082 -0.00086 -0.00004 1.92542 A48 1.94699 0.00013 -0.00049 0.00032 -0.00016 1.94682 A49 1.89505 0.00011 0.00007 0.00079 0.00086 1.89590 A50 1.87342 -0.00001 -0.00006 0.00012 0.00006 1.87348 A51 1.88272 -0.00006 0.00000 -0.00011 -0.00011 1.88260 A52 1.92739 -0.00007 -0.00044 0.00062 0.00018 1.92757 A53 1.94861 -0.00024 -0.00050 -0.00094 -0.00143 1.94718 A54 1.94524 -0.00002 0.00028 -0.00076 -0.00048 1.94476 A55 1.87092 0.00014 0.00026 0.00023 0.00049 1.87141 A56 1.88340 0.00012 0.00028 0.00101 0.00129 1.88469 A57 1.88533 0.00009 0.00015 -0.00007 0.00008 1.88541 D1 -1.25389 -0.00005 -0.00181 -0.00061 -0.00244 -1.25632 D2 2.31093 -0.00006 0.00183 -0.01143 -0.00959 2.30134 D3 0.96222 0.00010 -0.00217 -0.00048 -0.00266 0.95956 D4 -1.75615 0.00009 0.00147 -0.01129 -0.00981 -1.76596 D5 3.02039 -0.00017 -0.00266 -0.00207 -0.00474 3.01566 D6 0.30202 -0.00018 0.00099 -0.01288 -0.01189 0.29013 D7 -3.06284 -0.00018 -0.00187 0.00464 0.00277 -3.06006 D8 -0.96090 -0.00016 -0.00147 0.00492 0.00346 -0.95744 D9 1.13135 -0.00010 -0.00124 0.00442 0.00318 1.13453 D10 0.95647 0.00019 -0.00120 0.00652 0.00532 0.96179 D11 3.05841 0.00021 -0.00080 0.00681 0.00601 3.06441 D12 -1.13253 0.00027 -0.00057 0.00630 0.00573 -1.12680 D13 -1.05962 -0.00003 -0.00190 0.00628 0.00438 -1.05524 D14 1.04231 -0.00001 -0.00150 0.00657 0.00507 1.04738 D15 3.13456 0.00005 -0.00127 0.00606 0.00479 3.13935 D16 3.07479 -0.00019 0.00009 0.00334 0.00343 3.07822 D17 -1.12864 -0.00021 -0.00020 0.00344 0.00324 -1.12540 D18 0.98153 -0.00028 -0.00015 0.00216 0.00201 0.98354 D19 -0.98629 0.00013 0.00008 0.00346 0.00354 -0.98276 D20 1.09347 0.00010 -0.00021 0.00356 0.00334 1.09681 D21 -3.07955 0.00004 -0.00017 0.00228 0.00211 -3.07743 D22 1.02553 0.00020 0.00110 0.00428 0.00538 1.03091 D23 3.10529 0.00017 0.00081 0.00438 0.00519 3.11048 D24 -1.06772 0.00011 0.00086 0.00310 0.00396 -1.06376 D25 -1.76877 0.00017 0.00126 -0.00198 -0.00072 -1.76949 D26 2.29728 0.00004 0.00156 -0.00242 -0.00086 2.29643 D27 0.28639 0.00000 0.00147 -0.00410 -0.00263 0.28376 D28 0.94972 0.00010 -0.00257 0.00894 0.00637 0.95609 D29 -1.26741 -0.00003 -0.00226 0.00850 0.00623 -1.26117 D30 3.00488 -0.00007 -0.00235 0.00682 0.00446 3.00935 D31 0.97204 -0.00019 -0.00500 0.00140 -0.00360 0.96844 D32 -1.24636 -0.00004 -0.00417 0.00161 -0.00256 -1.24892 D33 3.02622 -0.00009 -0.00467 0.00059 -0.00408 3.02214 D34 -1.74649 -0.00012 -0.00104 -0.00967 -0.01071 -1.75720 D35 2.31830 0.00004 -0.00021 -0.00945 -0.00967 2.30863 D36 0.30769 -0.00002 -0.00071 -0.01047 -0.01119 0.29651 D37 3.06880 0.00000 0.00058 0.00765 0.00823 3.07703 D38 -1.13451 -0.00004 0.00042 0.00783 0.00825 -1.12626 D39 0.97531 -0.00006 0.00049 0.00674 0.00723 0.98254 D40 -0.99019 0.00002 -0.00049 0.00916 0.00867 -0.98152 D41 1.08969 -0.00002 -0.00065 0.00934 0.00869 1.09838 D42 -3.08368 -0.00004 -0.00058 0.00825 0.00768 -3.07600 D43 1.02249 0.00014 0.00045 0.00960 0.01006 1.03254 D44 3.10237 0.00011 0.00029 0.00978 0.01008 3.11244 D45 -1.07100 0.00008 0.00036 0.00870 0.00906 -1.06194 D46 1.13893 -0.00008 -0.00227 -0.00350 -0.00577 1.13316 D47 -3.05613 -0.00011 -0.00217 -0.00394 -0.00612 -3.06225 D48 -0.95371 -0.00012 -0.00215 -0.00396 -0.00612 -0.95982 D49 -1.12508 0.00013 -0.00153 -0.00247 -0.00400 -1.12908 D50 0.96304 0.00009 -0.00143 -0.00291 -0.00434 0.95870 D51 3.06546 0.00008 -0.00141 -0.00293 -0.00434 3.06112 D52 -3.14048 0.00000 -0.00238 -0.00224 -0.00462 3.13809 D53 -1.05235 -0.00004 -0.00228 -0.00268 -0.00496 -1.05731 D54 1.05007 -0.00005 -0.00226 -0.00270 -0.00496 1.04511 D55 0.97690 -0.00011 0.00095 -0.00639 -0.00544 0.97147 D56 3.07083 0.00000 0.00116 -0.00583 -0.00467 3.06617 D57 -1.13256 -0.00003 0.00082 -0.00535 -0.00453 -1.13709 D58 -3.08081 -0.00008 -0.00003 -0.00585 -0.00588 -3.08669 D59 -0.98687 0.00002 0.00018 -0.00530 -0.00512 -0.99199 D60 1.09292 0.00000 -0.00016 -0.00482 -0.00498 1.08794 D61 -1.06842 -0.00002 0.00042 -0.00470 -0.00428 -1.07269 D62 1.02552 0.00008 0.00063 -0.00414 -0.00351 1.02201 D63 3.10531 0.00006 0.00030 -0.00367 -0.00337 3.10193 D64 -0.95513 -0.00008 -0.00050 -0.00091 -0.00140 -0.95653 D65 1.13868 -0.00006 -0.00064 -0.00102 -0.00166 1.13703 D66 -3.05754 -0.00007 -0.00083 -0.00062 -0.00144 -3.05899 D67 3.06416 0.00015 0.00034 0.00036 0.00070 3.06486 D68 -1.12522 0.00017 0.00020 0.00025 0.00045 -1.12477 D69 0.96175 0.00016 0.00001 0.00065 0.00066 0.96241 D70 1.04872 -0.00007 0.00006 -0.00081 -0.00075 1.04797 D71 -3.14066 -0.00005 -0.00008 -0.00092 -0.00100 3.14153 D72 -1.05370 -0.00006 -0.00027 -0.00052 -0.00079 -1.05448 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.025635 0.001800 NO RMS Displacement 0.007745 0.001200 NO Predicted change in Energy=-9.786750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297558 -0.166255 0.096941 2 7 0 0.142547 0.306114 1.414238 3 6 0 1.336913 -0.300098 2.013588 4 6 0 1.064524 -1.357829 3.105250 5 1 0 2.005225 -1.804201 3.450329 6 1 0 0.574366 -0.915974 3.980838 7 1 0 0.426122 -2.163663 2.730272 8 6 0 2.311180 0.773811 2.532818 9 1 0 1.874362 1.348533 3.358439 10 1 0 3.236559 0.318091 2.906269 11 1 0 2.566080 1.475614 1.732611 12 1 0 1.851186 -0.817609 1.195407 13 6 0 -0.845180 0.932056 2.300369 14 6 0 -2.096154 0.078374 2.601711 15 1 0 -1.824055 -0.896864 3.016639 16 1 0 -2.741835 0.587062 3.328136 17 1 0 -2.693707 -0.091610 1.698314 18 6 0 -1.252755 2.327540 1.791601 19 1 0 -0.368230 2.956862 1.652837 20 1 0 -1.778054 2.269348 0.830695 21 1 0 -1.926374 2.822831 2.501632 22 1 0 -0.331481 1.087554 3.256121 23 6 0 0.654710 0.312691 -1.014836 24 1 0 0.278107 0.027977 -2.004997 25 1 0 0.761182 1.401403 -0.981108 26 1 0 1.653809 -0.126616 -0.906320 27 6 0 -0.538521 -1.687432 -0.014248 28 1 0 -0.925074 -1.942435 -1.008732 29 1 0 0.389261 -2.253899 0.128499 30 1 0 -1.263835 -2.032669 0.728931 31 1 0 -1.261504 0.320722 -0.089085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.467002 0.000000 3 C 2.522488 1.467387 0.000000 4 C 3.510703 2.545244 1.544252 0.000000 5 H 4.385303 3.473999 2.184763 1.096926 0.000000 6 H 4.050554 2.875310 2.197920 1.096424 1.765714 7 H 3.383457 2.812856 2.194550 1.094319 1.772359 8 C 3.690899 2.484539 1.540154 2.534900 2.753467 9 H 4.201094 2.804593 2.194415 2.836254 3.156787 10 H 4.540583 3.434998 2.188079 2.750643 2.513227 11 H 3.683962 2.709725 2.177832 3.488152 3.744637 12 H 2.499598 2.056718 1.096228 2.134988 2.466124 13 C 2.522156 1.467187 2.522296 3.088425 4.115133 14 C 3.093325 2.544354 3.503581 3.508007 4.591900 15 H 3.374703 2.807556 3.369564 2.926470 3.959132 16 H 4.120995 3.472981 4.376217 4.280262 5.316733 17 H 2.882967 2.878058 4.048304 4.207978 5.299291 18 C 3.162798 2.485042 3.695963 4.547241 5.516983 19 H 3.489937 2.710034 3.693973 4.772718 5.615335 20 H 2.943200 2.807761 4.207650 5.139092 6.145689 21 H 4.167758 3.434635 4.543117 5.175687 6.145479 22 H 3.399060 2.056183 2.500601 2.819839 3.722924 23 C 1.540212 2.482489 3.164216 4.464716 5.122774 24 H 2.187981 3.433206 4.168661 5.352900 6.008360 25 H 2.177308 2.705559 3.492102 4.940010 5.609026 26 H 2.194524 2.802883 2.942173 4.237432 4.681684 27 C 1.544152 2.545319 3.090966 3.522735 4.299718 28 H 2.184286 3.473697 4.116829 4.607072 5.337507 29 H 2.197947 2.875353 2.875577 3.181189 3.721306 30 H 2.194676 2.813798 3.378763 3.394637 4.259690 31 H 1.095876 2.057073 3.399768 4.293217 5.264434 6 7 8 9 10 6 H 0.000000 7 H 1.772743 0.000000 8 C 2.822881 3.495881 0.000000 9 H 2.684281 3.850651 1.096707 0.000000 10 H 3.124882 3.753482 1.097029 1.766876 0.000000 11 H 3.839420 4.338097 1.094456 1.771423 1.779571 12 H 3.065709 2.489674 2.129057 3.061277 2.477120 13 C 2.873030 3.374092 3.168861 2.947689 4.171889 14 C 3.165817 3.377149 4.462395 4.236855 5.346779 15 H 2.585047 2.598092 4.486135 4.340152 5.205585 16 H 3.698963 4.237910 5.118629 4.678678 5.999293 17 H 4.070601 3.884800 5.147256 5.069248 6.065893 18 C 4.318740 4.885759 3.957918 3.632120 5.043244 19 H 4.615943 5.292602 3.566415 3.244228 4.639903 20 H 5.059996 5.302676 4.675008 4.536247 5.767301 21 H 4.735020 5.518299 4.707050 4.165725 5.752680 22 H 2.315146 3.379481 2.757764 2.223583 3.666794 23 C 5.145175 4.495599 3.942382 4.656829 4.694788 24 H 6.067045 5.219959 5.028064 5.749639 5.740831 25 H 5.479602 5.157160 3.891535 4.480361 4.734211 26 H 5.066813 4.345293 3.615325 4.518061 4.151950 27 C 4.218339 2.947834 4.545994 5.139466 5.177140 28 H 5.310156 3.981812 5.513067 6.143248 6.144624 29 H 4.082257 2.603599 4.317586 5.061181 4.736902 30 H 3.898832 2.622686 4.889895 5.309908 5.524529 31 H 4.632937 4.119347 4.454631 4.772366 5.404139 11 12 13 14 15 11 H 0.000000 12 H 2.461409 0.000000 13 C 3.500643 3.398920 0.000000 14 C 4.944092 4.285087 1.544188 0.000000 15 H 5.152734 4.102507 2.194581 1.094209 0.000000 16 H 5.613305 5.255233 2.184634 1.096978 1.772396 17 H 5.488418 4.629907 2.197137 1.096398 1.772769 18 C 3.913153 4.458909 1.540240 2.535024 3.496267 19 H 3.287953 4.402463 2.178674 3.488807 4.339422 20 H 4.507214 4.778463 2.195119 2.835146 3.847775 21 H 4.752739 5.406384 2.187354 2.751524 3.756572 22 H 3.296594 3.555310 1.096143 2.135596 2.494603 23 C 3.543190 2.755777 3.691053 4.549897 4.884679 24 H 4.615213 3.664994 4.540409 5.182800 5.521888 25 H 3.259975 3.293834 3.683582 4.769838 5.286536 26 H 3.219214 2.221189 4.201022 5.139117 5.298908 27 C 4.763920 2.816124 3.509018 3.519592 3.385834 28 H 5.602337 3.719016 4.383975 4.300046 4.254997 29 H 4.606624 2.310507 4.048601 4.211123 3.883512 30 H 5.289960 3.375992 3.381462 2.942204 2.614863 31 H 4.393490 3.554512 2.501309 2.827676 3.382972 16 17 18 19 20 16 H 0.000000 17 H 1.766134 0.000000 18 C 2.758181 2.817327 0.000000 19 H 3.749211 3.834461 1.094389 0.000000 20 H 3.161672 2.676809 1.096661 1.770931 0.000000 21 H 2.519275 3.118987 1.096913 1.779390 1.766457 22 H 2.462821 3.065502 2.128645 2.462962 3.061357 23 C 5.520254 4.328572 3.946408 3.892881 3.626684 24 H 6.154262 4.749789 4.695284 4.730314 4.158449 25 H 5.612830 4.620026 3.549871 3.260779 3.237851 26 H 6.145050 5.068159 4.663666 4.488403 4.531617 27 C 4.604286 3.181877 4.459958 4.937371 4.231605 28 H 5.339233 3.725818 5.116828 5.603315 4.674419 29 H 5.302122 4.079768 5.143123 5.481735 5.064593 30 H 3.975342 2.598451 4.487852 5.152779 4.333836 31 H 3.733593 2.327234 2.750341 3.283514 2.215844 21 22 23 24 25 21 H 0.000000 22 H 2.474696 0.000000 23 C 5.032727 4.451299 0.000000 24 H 5.742878 5.401266 1.096955 0.000000 25 H 4.623081 4.387086 1.094427 1.779891 0.000000 26 H 5.755960 4.768805 1.096798 1.767356 1.771221 27 C 5.347734 4.294035 2.534850 2.751834 3.487829 28 H 6.002751 5.265184 2.753425 2.514500 3.745060 29 H 6.063588 4.633228 2.822244 3.125879 3.838071 30 H 5.211267 4.122108 3.496033 3.754758 4.337946 31 H 3.662569 3.555753 2.128135 2.475242 2.460657 26 27 28 29 30 26 H 0.000000 27 C 2.835181 0.000000 28 H 3.155681 1.097018 0.000000 29 H 2.682399 1.096376 1.765724 0.000000 30 H 3.849640 1.094342 1.772674 1.772621 0.000000 31 H 3.060561 2.135646 2.465931 3.066111 2.491506 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482982 -1.374316 -0.044668 2 7 0 -0.000117 -0.001475 -0.229721 3 6 0 1.430861 0.268890 -0.049637 4 6 0 1.817596 0.911077 1.300454 5 1 0 2.906680 1.017412 1.376850 6 1 0 1.385165 1.912807 1.408547 7 1 0 1.477874 0.302556 2.144151 8 6 0 1.998664 1.091276 -1.221541 9 1 0 1.552680 2.092285 -1.264483 10 1 0 3.083378 1.221384 -1.121847 11 1 0 1.793257 0.590650 -2.172864 12 1 0 1.925941 -0.708483 -0.086435 13 6 0 -0.949028 1.104370 -0.058516 14 6 0 -1.682936 1.139957 1.299654 15 1 0 -0.976718 1.154015 2.135329 16 1 0 -2.311572 2.035977 1.372639 17 1 0 -2.339540 0.270823 1.424416 18 6 0 -1.958583 1.164181 -1.220222 19 1 0 -1.434389 1.217460 -2.179425 20 1 0 -2.605130 0.278583 -1.239173 21 1 0 -2.610527 2.041582 -1.128829 22 1 0 -0.351546 2.021399 -0.118524 23 6 0 -0.038793 -2.283764 -1.205638 24 1 0 -0.470100 -3.287462 -1.106256 25 1 0 -0.356558 -1.859991 -2.163349 26 1 0 1.051706 -2.397808 -1.233421 27 6 0 -0.135025 -2.020946 1.313713 28 1 0 -0.587639 -3.017253 1.390919 29 1 0 0.947433 -2.145827 1.435080 30 1 0 -0.502100 -1.417375 2.149502 31 1 0 -1.576124 -1.316759 -0.096372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1629436 1.1624589 0.9330996 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8339061169 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982994 -0.002327 -0.001194 -0.183618 Ang= -21.16 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351314404 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000543290 0.000248425 0.000070300 2 7 -0.000122559 -0.000281763 0.000389894 3 6 -0.000195727 0.000048727 -0.000283627 4 6 -0.000065069 -0.000026627 -0.000039910 5 1 0.000092447 0.000039222 -0.000037255 6 1 -0.000131379 0.000078116 0.000093261 7 1 -0.000082635 -0.000117805 0.000038576 8 6 0.000069477 0.000191716 -0.000057113 9 1 -0.000074389 0.000038521 0.000096022 10 1 -0.000068032 -0.000137284 -0.000049206 11 1 -0.000032931 0.000104855 -0.000043049 12 1 -0.000043741 0.000063110 0.000011891 13 6 0.000218708 -0.000162188 -0.000152139 14 6 -0.000048962 0.000030384 -0.000062612 15 1 0.000034935 -0.000111002 -0.000015579 16 1 -0.000068214 0.000065851 -0.000033539 17 1 -0.000114132 -0.000072254 -0.000074211 18 6 0.000022174 0.000095562 -0.000055937 19 1 0.000133439 0.000019166 -0.000011370 20 1 -0.000071701 -0.000075546 -0.000062685 21 1 -0.000028337 -0.000026793 0.000102139 22 1 0.000152191 0.000035884 0.000029839 23 6 0.000100325 0.000082400 -0.000108034 24 1 -0.000039131 -0.000021636 -0.000003655 25 1 0.000042454 0.000084108 -0.000038371 26 1 0.000000229 -0.000068111 -0.000052080 27 6 -0.000118347 -0.000128463 0.000049759 28 1 -0.000009415 0.000015700 0.000019763 29 1 0.000091397 -0.000084191 0.000008827 30 1 -0.000073390 -0.000029835 0.000117691 31 1 -0.000112977 0.000101751 0.000152408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543290 RMS 0.000118586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652705 RMS 0.000107363 Search for a local minimum. Step number 28 out of a maximum of 169 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 23 24 25 26 27 28 DE= -4.58D-05 DEPred=-9.79D-06 R= 4.68D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 2.5227D+00 1.4518D-01 Trust test= 4.68D+00 RLast= 4.84D-02 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00189 0.00256 0.00274 0.00307 0.00392 Eigenvalues --- 0.00430 0.00658 0.00809 0.01321 0.01573 Eigenvalues --- 0.03451 0.04350 0.04537 0.04937 0.05098 Eigenvalues --- 0.05212 0.05299 0.05338 0.05391 0.05437 Eigenvalues --- 0.05453 0.05470 0.05473 0.05490 0.05537 Eigenvalues --- 0.05569 0.05768 0.05913 0.06185 0.06369 Eigenvalues --- 0.06693 0.13382 0.14358 0.15120 0.15385 Eigenvalues --- 0.15665 0.15692 0.15950 0.15983 0.16006 Eigenvalues --- 0.16022 0.16030 0.16088 0.16120 0.16132 Eigenvalues --- 0.16225 0.16346 0.16509 0.16935 0.17770 Eigenvalues --- 0.18842 0.19556 0.20813 0.21726 0.23452 Eigenvalues --- 0.26850 0.27790 0.27860 0.28139 0.28284 Eigenvalues --- 0.29066 0.29946 0.31091 0.31897 0.31996 Eigenvalues --- 0.32066 0.32081 0.32112 0.32141 0.32166 Eigenvalues --- 0.32195 0.32198 0.32270 0.32282 0.32392 Eigenvalues --- 0.32431 0.32490 0.32568 0.32705 0.32798 Eigenvalues --- 0.33084 0.33410 0.33479 0.34812 0.41309 Eigenvalues --- 0.47005 0.51398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.71103494D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14074 0.09093 -0.32775 -0.00707 0.10315 Iteration 1 RMS(Cart)= 0.00747466 RMS(Int)= 0.00002514 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77223 -0.00038 -0.00038 -0.00050 -0.00087 2.77136 R2 2.91058 0.00023 0.00068 0.00023 0.00091 2.91149 R3 2.91802 0.00022 0.00002 0.00053 0.00055 2.91857 R4 2.07091 0.00012 -0.00004 0.00016 0.00013 2.07103 R5 2.77296 -0.00065 -0.00061 -0.00122 -0.00182 2.77114 R6 2.77258 -0.00043 -0.00007 -0.00055 -0.00063 2.77195 R7 2.91821 0.00008 -0.00008 0.00011 0.00003 2.91824 R8 2.91047 0.00005 0.00031 0.00029 0.00060 2.91107 R9 2.07157 -0.00006 0.00013 -0.00036 -0.00023 2.07134 R10 2.07289 0.00005 0.00013 0.00021 0.00034 2.07323 R11 2.07194 0.00016 0.00016 0.00026 0.00041 2.07235 R12 2.06796 0.00012 0.00031 0.00022 0.00053 2.06849 R13 2.07248 0.00012 0.00019 0.00031 0.00050 2.07298 R14 2.07308 -0.00002 -0.00003 -0.00001 -0.00003 2.07305 R15 2.06822 0.00009 0.00014 0.00012 0.00026 2.06848 R16 2.91809 0.00017 0.00040 0.00046 0.00086 2.91895 R17 2.91063 0.00000 0.00027 0.00041 0.00067 2.91130 R18 2.07141 0.00011 0.00004 0.00024 0.00028 2.07168 R19 2.06775 0.00011 0.00022 0.00022 0.00044 2.06819 R20 2.07299 0.00005 0.00014 0.00012 0.00025 2.07324 R21 2.07189 0.00013 -0.00009 0.00015 0.00006 2.07195 R22 2.06810 0.00012 0.00017 0.00009 0.00026 2.06835 R23 2.07239 0.00009 0.00031 0.00006 0.00037 2.07276 R24 2.07286 0.00007 0.00011 0.00006 0.00017 2.07304 R25 2.07295 0.00002 0.00007 -0.00004 0.00003 2.07298 R26 2.06817 0.00009 0.00007 0.00016 0.00024 2.06840 R27 2.07265 0.00002 0.00012 0.00003 0.00015 2.07279 R28 2.07306 -0.00002 -0.00008 0.00001 -0.00007 2.07300 R29 2.07185 0.00012 0.00033 0.00007 0.00040 2.07225 R30 2.06801 0.00014 0.00028 0.00001 0.00029 2.06829 A1 1.94181 0.00030 0.00081 0.00143 0.00224 1.94405 A2 2.01383 -0.00027 -0.00129 -0.00065 -0.00194 2.01189 A3 1.84754 -0.00012 -0.00053 -0.00102 -0.00155 1.84599 A4 1.92926 0.00005 0.00059 -0.00025 0.00034 1.92960 A5 1.85785 -0.00003 0.00064 0.00048 0.00112 1.85897 A6 1.86322 0.00006 -0.00018 0.00000 -0.00018 1.86304 A7 2.06909 0.00012 -0.00036 0.00173 0.00138 2.07047 A8 2.06888 -0.00016 0.00017 -0.00001 0.00017 2.06905 A9 2.06862 0.00005 0.00084 -0.00002 0.00084 2.06946 A10 2.01323 0.00002 -0.00101 -0.00063 -0.00164 2.01159 A11 1.94391 -0.00015 -0.00009 0.00018 0.00009 1.94401 A12 1.84629 0.00002 0.00008 -0.00015 -0.00007 1.84622 A13 1.92928 0.00009 0.00023 0.00074 0.00098 1.93025 A14 1.86190 0.00001 0.00033 0.00001 0.00033 1.86224 A15 1.85879 0.00001 0.00061 -0.00019 0.00042 1.85922 A16 1.92820 -0.00015 -0.00027 0.00029 0.00002 1.92822 A17 1.94696 -0.00004 -0.00062 -0.00044 -0.00106 1.94591 A18 1.94448 0.00015 0.00037 -0.00020 0.00017 1.94465 A19 1.87145 0.00009 0.00023 0.00055 0.00078 1.87223 A20 1.88434 0.00001 0.00018 0.00029 0.00047 1.88482 A21 1.88557 -0.00005 0.00013 -0.00045 -0.00032 1.88525 A22 1.94684 -0.00002 -0.00019 0.00036 0.00017 1.94701 A23 1.93768 -0.00022 -0.00065 -0.00089 -0.00155 1.93613 A24 1.92618 0.00006 0.00043 -0.00022 0.00021 1.92639 A25 1.87276 0.00011 0.00010 0.00017 0.00027 1.87303 A26 1.88299 -0.00001 0.00009 0.00027 0.00036 1.88335 A27 1.89527 0.00010 0.00024 0.00036 0.00060 1.89588 A28 2.01240 -0.00005 -0.00122 0.00011 -0.00110 2.01129 A29 1.94462 0.00003 0.00026 0.00128 0.00154 1.94616 A30 1.84589 -0.00004 0.00028 -0.00087 -0.00059 1.84530 A31 1.92940 -0.00002 -0.00008 -0.00020 -0.00028 1.92912 A32 1.86286 0.00011 0.00074 -0.00079 -0.00005 1.86281 A33 1.85823 -0.00003 0.00017 0.00035 0.00052 1.85875 A34 1.94472 -0.00003 -0.00060 -0.00002 -0.00062 1.94410 A35 1.92805 -0.00001 0.00040 -0.00056 -0.00016 1.92789 A36 1.94598 0.00010 -0.00034 0.00066 0.00032 1.94630 A37 1.88447 0.00005 0.00029 0.00052 0.00081 1.88528 A38 1.88578 -0.00006 0.00001 0.00000 0.00000 1.88578 A39 1.87207 -0.00006 0.00029 -0.00061 -0.00032 1.87174 A40 1.92731 -0.00005 0.00004 0.00012 0.00016 1.92746 A41 1.94776 -0.00006 -0.00035 -0.00027 -0.00062 1.94714 A42 1.93669 -0.00010 -0.00003 -0.00056 -0.00059 1.93610 A43 1.88237 0.00007 0.00003 0.00065 0.00068 1.88305 A44 1.89522 0.00007 0.00010 -0.00002 0.00009 1.89531 A45 1.87232 0.00007 0.00024 0.00012 0.00035 1.87267 A46 1.93755 -0.00009 -0.00010 -0.00081 -0.00091 1.93664 A47 1.92542 0.00009 0.00002 0.00083 0.00085 1.92628 A48 1.94682 0.00002 -0.00003 -0.00038 -0.00041 1.94641 A49 1.89590 -0.00001 0.00031 -0.00007 0.00024 1.89614 A50 1.87348 0.00000 -0.00010 -0.00012 -0.00022 1.87326 A51 1.88260 -0.00001 -0.00009 0.00056 0.00047 1.88307 A52 1.92757 -0.00002 -0.00005 -0.00029 -0.00033 1.92724 A53 1.94718 0.00004 -0.00032 -0.00015 -0.00047 1.94671 A54 1.94476 -0.00003 -0.00025 0.00013 -0.00011 1.94465 A55 1.87141 0.00000 0.00005 0.00025 0.00030 1.87172 A56 1.88469 0.00002 0.00045 0.00000 0.00045 1.88513 A57 1.88541 -0.00001 0.00015 0.00007 0.00022 1.88563 D1 -1.25632 0.00004 -0.00243 0.00411 0.00167 -1.25465 D2 2.30134 0.00001 -0.00450 -0.00025 -0.00474 2.29660 D3 0.95956 0.00015 -0.00197 0.00448 0.00250 0.96206 D4 -1.76596 0.00012 -0.00404 0.00012 -0.00391 -1.76987 D5 3.01566 -0.00001 -0.00329 0.00341 0.00011 3.01577 D6 0.29013 -0.00003 -0.00536 -0.00095 -0.00630 0.28383 D7 -3.06006 -0.00002 -0.00167 0.00849 0.00682 -3.05324 D8 -0.95744 -0.00003 -0.00134 0.00843 0.00710 -0.95035 D9 1.13453 0.00003 -0.00146 0.00944 0.00798 1.14251 D10 0.96179 0.00005 -0.00108 0.00842 0.00734 0.96913 D11 3.06441 0.00005 -0.00075 0.00835 0.00761 3.07202 D12 -1.12680 0.00011 -0.00087 0.00937 0.00849 -1.11831 D13 -1.05524 -0.00002 -0.00152 0.00828 0.00675 -1.04849 D14 1.04738 -0.00003 -0.00119 0.00822 0.00702 1.05441 D15 3.13935 0.00003 -0.00132 0.00923 0.00791 -3.13592 D16 3.07822 -0.00019 -0.00058 -0.00336 -0.00393 3.07429 D17 -1.12540 -0.00017 -0.00074 -0.00333 -0.00407 -1.12947 D18 0.98354 -0.00018 -0.00094 -0.00325 -0.00420 0.97935 D19 -0.98276 0.00005 0.00000 -0.00214 -0.00214 -0.98490 D20 1.09681 0.00007 -0.00017 -0.00212 -0.00228 1.09453 D21 -3.07743 0.00006 -0.00037 -0.00204 -0.00240 -3.07984 D22 1.03091 0.00007 0.00097 -0.00170 -0.00074 1.03018 D23 3.11048 0.00009 0.00080 -0.00168 -0.00088 3.10960 D24 -1.06376 0.00008 0.00060 -0.00160 -0.00100 -1.06477 D25 -1.76949 0.00001 -0.00107 0.00095 -0.00012 -1.76961 D26 2.29643 0.00000 -0.00046 0.00028 -0.00018 2.29625 D27 0.28376 0.00005 -0.00118 0.00050 -0.00068 0.28308 D28 0.95609 -0.00002 0.00082 0.00531 0.00613 0.96223 D29 -1.26117 -0.00003 0.00143 0.00465 0.00608 -1.25510 D30 3.00935 0.00002 0.00071 0.00486 0.00557 3.01492 D31 0.96844 -0.00006 -0.00103 -0.00345 -0.00447 0.96397 D32 -1.24892 -0.00003 -0.00012 -0.00441 -0.00452 -1.25343 D33 3.02214 0.00002 -0.00060 -0.00497 -0.00556 3.01658 D34 -1.75720 -0.00010 -0.00277 -0.00823 -0.01101 -1.76821 D35 2.30863 -0.00007 -0.00186 -0.00919 -0.01106 2.29758 D36 0.29651 -0.00002 -0.00235 -0.00975 -0.01210 0.28440 D37 3.07703 0.00007 0.00366 0.00633 0.00999 3.08702 D38 -1.12626 0.00005 0.00338 0.00692 0.01029 -1.11597 D39 0.98254 0.00006 0.00337 0.00589 0.00927 0.99181 D40 -0.98152 -0.00004 0.00290 0.00671 0.00961 -0.97191 D41 1.09838 -0.00006 0.00262 0.00730 0.00991 1.10829 D42 -3.07600 -0.00005 0.00262 0.00627 0.00889 -3.06711 D43 1.03254 0.00003 0.00393 0.00687 0.01080 1.04334 D44 3.11244 0.00001 0.00364 0.00746 0.01110 3.12354 D45 -1.06194 0.00002 0.00364 0.00644 0.01008 -1.05186 D46 1.13316 0.00004 0.00105 0.00432 0.00537 1.13853 D47 -3.06225 0.00002 0.00062 0.00417 0.00478 -3.05746 D48 -0.95982 0.00003 0.00078 0.00389 0.00466 -0.95516 D49 -1.12908 0.00007 0.00229 0.00441 0.00670 -1.12239 D50 0.95870 0.00004 0.00185 0.00426 0.00611 0.96481 D51 3.06112 0.00005 0.00201 0.00398 0.00599 3.06711 D52 3.13809 0.00000 0.00144 0.00413 0.00557 -3.13952 D53 -1.05731 -0.00003 0.00101 0.00398 0.00499 -1.05232 D54 1.04511 -0.00002 0.00117 0.00370 0.00487 1.04998 D55 0.97147 -0.00001 0.00246 -0.00028 0.00218 0.97364 D56 3.06617 0.00003 0.00270 -0.00001 0.00268 3.06885 D57 -1.13709 0.00001 0.00310 -0.00073 0.00238 -1.13471 D58 -3.08669 -0.00002 0.00173 0.00141 0.00315 -3.08354 D59 -0.99199 0.00002 0.00197 0.00168 0.00365 -0.98834 D60 1.08794 0.00000 0.00238 0.00097 0.00335 1.09129 D61 -1.07269 0.00000 0.00230 0.00128 0.00358 -1.06911 D62 1.02201 0.00003 0.00254 0.00155 0.00409 1.02610 D63 3.10193 0.00002 0.00295 0.00084 0.00379 3.10572 D64 -0.95653 0.00000 -0.00140 0.00652 0.00511 -0.95142 D65 1.13703 0.00003 -0.00157 0.00724 0.00566 1.14269 D66 -3.05899 0.00001 -0.00153 0.00683 0.00529 -3.05369 D67 3.06486 0.00006 0.00009 0.00549 0.00558 3.07044 D68 -1.12477 0.00008 -0.00009 0.00621 0.00613 -1.11864 D69 0.96241 0.00006 -0.00004 0.00580 0.00576 0.96816 D70 1.04797 -0.00004 -0.00084 0.00633 0.00549 1.05346 D71 3.14153 -0.00002 -0.00101 0.00705 0.00604 -3.13561 D72 -1.05448 -0.00004 -0.00097 0.00665 0.00567 -1.04881 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.024440 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-7.243540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297997 -0.169409 0.098095 2 7 0 0.141750 0.302132 1.415295 3 6 0 1.337800 -0.299418 2.013621 4 6 0 1.067259 -1.358735 3.104226 5 1 0 2.009710 -1.795548 3.457240 6 1 0 0.565516 -0.919824 3.974993 7 1 0 0.439055 -2.171119 2.725360 8 6 0 2.308216 0.778057 2.533614 9 1 0 1.871454 1.347113 3.363531 10 1 0 3.236765 0.324466 2.901695 11 1 0 2.556732 1.484388 1.735198 12 1 0 1.853577 -0.814684 1.195129 13 6 0 -0.844990 0.930543 2.300228 14 6 0 -2.100916 0.080970 2.594836 15 1 0 -1.833680 -0.895974 3.009525 16 1 0 -2.748059 0.591473 3.318887 17 1 0 -2.695262 -0.085719 1.688678 18 6 0 -1.245510 2.330099 1.795981 19 1 0 -0.357548 2.954658 1.656583 20 1 0 -1.774043 2.276839 0.836339 21 1 0 -1.914261 2.827166 2.509502 22 1 0 -0.332905 1.079476 3.258056 23 6 0 0.651152 0.311151 -1.016319 24 1 0 0.268380 0.031338 -2.005530 25 1 0 0.762175 1.399422 -0.979139 26 1 0 1.648870 -0.133045 -0.914408 27 6 0 -0.536510 -1.691377 -0.011557 28 1 0 -0.926881 -1.947112 -1.004321 29 1 0 0.393456 -2.255641 0.127269 30 1 0 -1.257803 -2.037757 0.735220 31 1 0 -1.263685 0.315499 -0.084671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466541 0.000000 3 C 2.522295 1.466423 0.000000 4 C 3.509308 2.543135 1.544268 0.000000 5 H 4.387903 3.472618 2.184926 1.097105 0.000000 6 H 4.042167 2.867893 2.197341 1.096642 1.766538 7 H 3.384170 2.814539 2.194898 1.094599 1.773036 8 C 3.690771 2.484094 1.540472 2.536031 2.750570 9 H 4.203502 2.807043 2.195019 2.834710 3.147097 10 H 4.538571 3.433513 2.187230 2.753351 2.511723 11 H 3.683019 2.707805 2.178366 3.489429 3.744682 12 H 2.499826 2.055749 1.096108 2.135167 2.470550 13 C 2.521603 1.466855 2.521810 3.089321 4.113340 14 C 3.089809 2.543576 3.508173 3.517038 4.600251 15 H 3.370852 2.807018 3.377276 2.939143 3.972573 16 H 4.117675 3.472517 4.380828 4.290226 5.324789 17 H 2.878166 2.876422 4.051771 4.216742 5.309246 18 C 3.166723 2.486375 3.692590 4.546196 5.511551 19 H 3.491737 2.709873 3.686556 4.767715 5.604528 20 H 2.950906 2.811569 4.207929 5.141372 6.145750 21 H 4.172129 3.435152 4.538429 5.173483 6.137202 22 H 3.397983 2.055561 2.498245 2.815847 3.713931 23 C 1.540695 2.484415 3.166199 4.465485 5.128020 24 H 2.187767 3.433862 4.172126 5.355383 6.017608 25 H 2.178446 2.705972 3.489128 4.937041 5.607640 26 H 2.194715 2.808613 2.949203 4.241463 4.690994 27 C 1.544442 2.543623 3.090620 3.520061 4.304258 28 H 2.184273 3.472120 4.117239 4.604666 5.343414 29 H 2.198027 2.874816 2.876963 3.181308 3.729968 30 H 2.194968 2.810041 3.375394 3.388093 4.259659 31 H 1.095943 2.055558 3.398334 4.290154 5.264671 6 7 8 9 10 6 H 0.000000 7 H 1.772939 0.000000 8 C 2.827963 3.496879 0.000000 9 H 2.686701 3.851881 1.096972 0.000000 10 H 3.136207 3.753161 1.097010 1.767251 0.000000 11 H 3.842116 4.339090 1.094592 1.771981 1.780051 12 H 3.065583 2.486442 2.129568 3.061969 2.474518 13 C 2.866745 3.383758 3.165507 2.946730 4.170111 14 C 3.164851 3.397115 4.464317 4.239544 5.352037 15 H 2.586279 2.621464 4.492681 4.345662 5.216370 16 H 3.700577 4.259329 5.120292 4.681120 6.005286 17 H 4.068863 3.904811 5.147312 5.070803 6.068658 18 C 4.311601 4.895147 3.947393 3.624768 5.033484 19 H 4.608545 5.296268 3.551489 3.235170 4.624641 20 H 5.054042 5.315123 4.668183 4.532189 5.760699 21 H 4.726192 5.528792 4.693479 4.153500 5.740244 22 H 2.306156 3.383201 2.755212 2.223051 3.666004 23 C 5.141579 4.495199 3.945363 4.663201 4.694296 24 H 6.062975 5.221233 5.032132 5.755687 5.742656 25 H 5.473664 5.155238 3.887901 4.482412 4.726521 26 H 5.069410 4.343421 3.626803 4.532237 4.158530 27 C 4.207414 2.944927 4.546259 5.140227 5.175738 28 H 5.298693 3.978252 5.514471 6.144977 6.144346 29 H 4.076640 2.599865 4.319736 5.063369 4.736960 30 H 3.882061 2.618735 4.886668 5.306375 5.520404 31 H 4.620916 4.120541 4.452848 4.773198 5.401158 11 12 13 14 15 11 H 0.000000 12 H 2.464109 0.000000 13 C 3.492523 3.398430 0.000000 14 C 4.939863 4.289451 1.544642 0.000000 15 H 5.154197 4.110293 2.194715 1.094441 0.000000 16 H 5.607689 5.259532 2.185018 1.097113 1.773215 17 H 5.481865 4.633240 2.197791 1.096429 1.772984 18 C 3.895634 4.455897 1.540596 2.535442 3.496595 19 H 3.265104 4.394309 2.179202 3.489662 4.340137 20 H 4.493499 4.779735 2.195136 2.832137 3.846171 21 H 4.732059 5.402523 2.187308 2.753855 3.757431 22 H 3.291361 3.553057 1.096288 2.136056 2.493290 23 C 3.546628 2.757505 3.690741 4.546131 4.882516 24 H 4.619627 3.670534 4.537369 5.174882 5.516280 25 H 3.255039 3.289508 3.681993 4.765386 5.283630 26 H 3.234303 2.226361 4.205287 5.140184 5.301647 27 C 4.764954 2.817303 3.509127 3.518787 3.382640 28 H 5.604973 3.721683 4.382654 4.294812 4.247133 29 H 4.610099 2.312711 4.050588 4.215511 3.887960 30 H 5.287357 3.374627 3.380898 2.942451 2.609170 31 H 4.390194 3.554225 2.498264 2.817040 3.371440 16 17 18 19 20 16 H 0.000000 17 H 1.766057 0.000000 18 C 2.756758 2.819480 0.000000 19 H 3.749992 3.835340 1.094525 0.000000 20 H 3.154712 2.675221 1.096857 1.771637 0.000000 21 H 2.519652 3.125479 1.097004 1.779630 1.766917 22 H 2.464714 3.066163 2.129453 2.466097 3.061906 23 C 5.516088 4.321227 3.947469 3.892302 3.630130 24 H 6.145085 4.737516 4.693362 4.727437 4.158123 25 H 5.607811 4.612674 3.549401 3.258768 3.240096 26 H 6.146437 5.064561 4.668053 4.491060 4.537509 27 C 4.603717 3.182632 4.465662 4.939673 4.242306 28 H 5.333970 3.720780 5.122280 5.606417 4.684814 29 H 5.306750 4.084941 5.147797 5.481790 5.073875 30 H 3.976060 2.604961 4.494834 5.155927 4.346547 31 H 3.723403 2.314121 2.756047 3.289105 2.226114 21 22 23 24 25 21 H 0.000000 22 H 2.472942 0.000000 23 C 5.034193 4.452974 0.000000 24 H 5.741611 5.400508 1.096972 0.000000 25 H 4.623028 4.388097 1.094551 1.780158 0.000000 26 H 5.760374 4.775678 1.096876 1.767292 1.771686 27 C 5.354547 4.290624 2.535786 2.755273 3.489389 28 H 6.009627 5.261265 2.755011 2.518995 3.748711 29 H 6.069228 4.631677 2.821812 3.129657 3.836610 30 H 5.219818 4.115493 3.497051 3.757939 4.339762 31 H 3.668986 3.553004 2.129457 2.473393 2.465577 26 27 28 29 30 26 H 0.000000 27 C 2.831859 0.000000 28 H 3.151733 1.096983 0.000000 29 H 2.677045 1.096587 1.766063 0.000000 30 H 3.846810 1.094494 1.773057 1.773058 0.000000 31 H 3.061475 2.135809 2.465482 3.066234 2.492001 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 1.174632 -0.860580 -0.049660 2 7 0 0.000674 0.000508 -0.225987 3 6 0 0.158031 1.447774 -0.049760 4 6 0 -0.334163 2.004025 1.304157 5 1 0 -0.129483 3.079571 1.374486 6 1 0 -1.415928 1.869927 1.424263 7 1 0 0.163626 1.509479 2.144263 8 6 0 -0.474029 2.227858 -1.218101 9 1 0 -1.562562 2.095593 -1.248926 10 1 0 -0.278308 3.303056 -1.122845 11 1 0 -0.065712 1.881423 -2.172769 12 1 0 1.236543 1.638067 -0.095092 13 6 0 -1.332056 -0.586719 -0.050892 14 6 0 -1.569514 -1.288917 1.304265 15 1 0 -1.373496 -0.614038 2.143262 16 1 0 -2.608449 -1.632972 1.381058 17 1 0 -0.926248 -2.169359 1.419094 18 6 0 -1.692728 -1.526696 -1.216994 19 1 0 -1.593034 -1.004437 -2.173702 20 1 0 -1.037707 -2.406100 -1.243299 21 1 0 -2.723388 -1.890399 -1.122772 22 1 0 -2.035370 0.252864 -0.098812 23 6 0 2.167737 -0.702493 -1.216917 24 1 0 2.998345 -1.413048 -1.124449 25 1 0 1.663221 -0.876488 -2.172548 26 1 0 2.600911 0.304887 -1.243053 27 6 0 1.902064 -0.714453 1.304885 28 1 0 2.722007 -1.439396 1.379204 29 1 0 2.339695 0.284280 1.421137 30 1 0 1.221451 -0.886095 2.144660 31 1 0 0.799333 -1.889165 -0.097155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1626523 1.1624323 0.9332775 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8263730911 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803269 -0.002182 -0.001797 -0.595609 Ang= -73.11 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351287242 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000262693 -0.000017957 0.000001578 2 7 -0.000287272 0.000276251 0.000090785 3 6 -0.000111540 -0.000065349 -0.000096627 4 6 -0.000062923 -0.000019276 0.000177012 5 1 -0.000055166 0.000008095 -0.000012822 6 1 0.000114829 -0.000086178 -0.000076641 7 1 -0.000068111 0.000056082 -0.000001219 8 6 0.000025431 -0.000041567 0.000102347 9 1 0.000024843 -0.000042322 -0.000056196 10 1 -0.000005222 0.000022085 -0.000016661 11 1 0.000000378 0.000020229 0.000096535 12 1 0.000145817 0.000137046 -0.000091561 13 6 0.000151842 -0.000134350 0.000107061 14 6 -0.000046248 0.000061749 0.000091702 15 1 0.000032294 -0.000062257 -0.000015039 16 1 0.000015859 -0.000009391 -0.000062626 17 1 -0.000003548 -0.000014483 -0.000067670 18 6 0.000032625 -0.000098370 0.000013144 19 1 0.000054509 -0.000074551 -0.000004036 20 1 0.000021537 0.000026533 -0.000099604 21 1 -0.000023138 -0.000089396 0.000018958 22 1 0.000024515 0.000083295 -0.000111564 23 6 0.000006642 -0.000048649 0.000084003 24 1 -0.000036126 -0.000062173 0.000051726 25 1 -0.000041348 -0.000021353 -0.000000979 26 1 0.000013833 0.000040256 -0.000033742 27 6 -0.000019616 0.000064179 -0.000017318 28 1 0.000008364 -0.000079338 -0.000053264 29 1 -0.000029733 0.000028170 -0.000048463 30 1 0.000007158 0.000037377 0.000053493 31 1 -0.000153174 0.000105615 -0.000022310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287272 RMS 0.000082533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390718 RMS 0.000072966 Search for a local minimum. Step number 29 out of a maximum of 169 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 22 23 24 25 26 27 28 29 DE= 2.72D-05 DEPred=-7.24D-06 R=-3.75D+00 Trust test=-3.75D+00 RLast= 5.31D-02 DXMaxT set to 7.50D-01 ITU= -1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00232 0.00253 0.00290 0.00321 0.00347 Eigenvalues --- 0.00432 0.00601 0.00980 0.01369 0.01625 Eigenvalues --- 0.03692 0.04356 0.04539 0.04920 0.05121 Eigenvalues --- 0.05238 0.05274 0.05344 0.05372 0.05410 Eigenvalues --- 0.05447 0.05462 0.05478 0.05515 0.05541 Eigenvalues --- 0.05582 0.05689 0.05914 0.06147 0.06351 Eigenvalues --- 0.06530 0.13509 0.14237 0.15137 0.15303 Eigenvalues --- 0.15524 0.15669 0.15926 0.15963 0.16003 Eigenvalues --- 0.16009 0.16030 0.16068 0.16102 0.16151 Eigenvalues --- 0.16239 0.16342 0.16633 0.16992 0.17549 Eigenvalues --- 0.18557 0.20041 0.20800 0.21538 0.23713 Eigenvalues --- 0.27087 0.27796 0.27952 0.28105 0.28286 Eigenvalues --- 0.29118 0.29784 0.30997 0.31863 0.31964 Eigenvalues --- 0.32064 0.32077 0.32136 0.32148 0.32161 Eigenvalues --- 0.32181 0.32258 0.32270 0.32345 0.32425 Eigenvalues --- 0.32482 0.32525 0.32612 0.32725 0.32950 Eigenvalues --- 0.33131 0.33523 0.33570 0.34866 0.40212 Eigenvalues --- 0.46050 0.53383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.95542398D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63449 0.33352 0.06079 -0.19497 0.16617 Iteration 1 RMS(Cart)= 0.00440881 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77136 -0.00003 0.00049 -0.00029 0.00020 2.77156 R2 2.91149 -0.00015 -0.00011 -0.00005 -0.00015 2.91134 R3 2.91857 -0.00002 -0.00005 0.00031 0.00026 2.91883 R4 2.07103 0.00019 -0.00006 0.00034 0.00029 2.07132 R5 2.77114 0.00002 0.00073 -0.00073 0.00000 2.77114 R6 2.77195 -0.00039 0.00041 -0.00072 -0.00030 2.77165 R7 2.91824 0.00010 -0.00002 0.00041 0.00039 2.91863 R8 2.91107 0.00005 -0.00008 0.00031 0.00023 2.91130 R9 2.07134 0.00007 -0.00003 0.00019 0.00016 2.07151 R10 2.07323 -0.00005 -0.00004 0.00003 -0.00002 2.07321 R11 2.07235 -0.00014 -0.00013 0.00005 -0.00008 2.07227 R12 2.06849 -0.00001 -0.00009 0.00011 0.00002 2.06851 R13 2.07298 -0.00008 -0.00007 0.00004 -0.00003 2.07295 R14 2.07305 -0.00002 0.00000 -0.00007 -0.00007 2.07298 R15 2.06848 -0.00005 -0.00011 0.00010 -0.00001 2.06847 R16 2.91895 -0.00001 -0.00017 0.00040 0.00024 2.91919 R17 2.91130 -0.00020 -0.00015 -0.00006 -0.00021 2.91109 R18 2.07168 -0.00007 -0.00016 0.00009 -0.00007 2.07162 R19 2.06819 0.00006 -0.00009 0.00029 0.00020 2.06840 R20 2.07324 -0.00005 -0.00001 -0.00003 -0.00004 2.07321 R21 2.07195 0.00006 -0.00009 0.00017 0.00008 2.07203 R22 2.06835 0.00000 -0.00004 0.00009 0.00006 2.06841 R23 2.07276 0.00008 -0.00003 0.00024 0.00021 2.07297 R24 2.07304 -0.00002 -0.00003 0.00004 0.00001 2.07305 R25 2.07298 -0.00001 -0.00005 0.00006 0.00000 2.07298 R26 2.06840 -0.00003 -0.00009 0.00010 0.00001 2.06841 R27 2.07279 -0.00001 -0.00002 0.00005 0.00003 2.07283 R28 2.07300 0.00006 0.00002 0.00008 0.00009 2.07309 R29 2.07225 -0.00004 -0.00011 0.00012 0.00001 2.07226 R30 2.06829 0.00003 -0.00003 0.00002 -0.00002 2.06828 A1 1.94405 0.00018 -0.00048 0.00076 0.00029 1.94434 A2 2.01189 -0.00011 0.00056 -0.00024 0.00032 2.01221 A3 1.84599 -0.00002 0.00019 -0.00050 -0.00031 1.84568 A4 1.92960 -0.00005 -0.00002 -0.00020 -0.00022 1.92938 A5 1.85897 -0.00002 -0.00020 0.00010 -0.00010 1.85887 A6 1.86304 0.00003 -0.00008 0.00006 -0.00003 1.86301 A7 2.07047 -0.00004 -0.00109 0.00027 -0.00079 2.06968 A8 2.06905 -0.00012 -0.00040 0.00026 -0.00010 2.06895 A9 2.06946 0.00014 -0.00061 0.00003 -0.00054 2.06892 A10 2.01159 -0.00010 0.00053 -0.00054 -0.00001 2.01158 A11 1.94401 0.00019 -0.00040 0.00035 -0.00005 1.94395 A12 1.84622 -0.00004 0.00014 -0.00027 -0.00013 1.84609 A13 1.93025 -0.00011 -0.00049 -0.00019 -0.00069 1.92956 A14 1.86224 0.00012 0.00008 0.00109 0.00118 1.86341 A15 1.85922 -0.00005 0.00019 -0.00041 -0.00022 1.85899 A16 1.92822 0.00002 -0.00042 0.00024 -0.00018 1.92804 A17 1.94591 0.00005 0.00018 -0.00031 -0.00014 1.94577 A18 1.94465 -0.00004 0.00022 0.00006 0.00028 1.94494 A19 1.87223 -0.00004 -0.00016 0.00007 -0.00009 1.87214 A20 1.88482 0.00003 -0.00002 0.00026 0.00024 1.88505 A21 1.88525 -0.00001 0.00019 -0.00031 -0.00011 1.88513 A22 1.94701 -0.00003 -0.00031 0.00016 -0.00015 1.94686 A23 1.93613 0.00001 0.00029 -0.00062 -0.00033 1.93580 A24 1.92639 0.00009 0.00018 0.00037 0.00055 1.92694 A25 1.87303 0.00000 0.00012 0.00001 0.00013 1.87317 A26 1.88335 -0.00005 -0.00017 -0.00003 -0.00020 1.88315 A27 1.89588 -0.00004 -0.00012 0.00011 -0.00001 1.89586 A28 2.01129 0.00001 0.00051 -0.00022 0.00029 2.01159 A29 1.94616 -0.00017 -0.00058 -0.00010 -0.00068 1.94548 A30 1.84530 0.00006 0.00004 -0.00019 -0.00015 1.84515 A31 1.92912 0.00010 0.00017 -0.00030 -0.00013 1.92899 A32 1.86281 0.00002 0.00017 0.00063 0.00081 1.86361 A33 1.85875 -0.00001 -0.00035 0.00028 -0.00008 1.85867 A34 1.94410 -0.00002 0.00008 -0.00002 0.00007 1.94417 A35 1.92789 0.00001 0.00011 -0.00014 -0.00002 1.92787 A36 1.94630 -0.00004 -0.00022 0.00005 -0.00017 1.94613 A37 1.88528 0.00003 -0.00001 0.00034 0.00034 1.88562 A38 1.88578 0.00001 -0.00004 0.00000 -0.00004 1.88575 A39 1.87174 0.00001 0.00007 -0.00023 -0.00016 1.87158 A40 1.92746 -0.00012 -0.00014 -0.00045 -0.00058 1.92688 A41 1.94714 0.00007 0.00017 0.00023 0.00040 1.94754 A42 1.93610 -0.00008 -0.00003 -0.00059 -0.00062 1.93548 A43 1.88305 0.00000 -0.00018 0.00024 0.00006 1.88311 A44 1.89531 0.00011 0.00022 0.00036 0.00058 1.89589 A45 1.87267 0.00003 -0.00005 0.00026 0.00020 1.87288 A46 1.93664 -0.00014 -0.00007 -0.00077 -0.00084 1.93580 A47 1.92628 -0.00002 0.00004 0.00000 0.00004 1.92631 A48 1.94641 0.00010 0.00016 0.00041 0.00057 1.94698 A49 1.89614 0.00006 -0.00006 0.00029 0.00023 1.89637 A50 1.87326 0.00001 0.00006 -0.00019 -0.00013 1.87313 A51 1.88307 -0.00001 -0.00013 0.00029 0.00016 1.88323 A52 1.92724 0.00012 -0.00004 0.00036 0.00032 1.92756 A53 1.94671 -0.00001 -0.00003 -0.00021 -0.00024 1.94647 A54 1.94465 -0.00009 0.00012 -0.00024 -0.00013 1.94452 A55 1.87172 -0.00006 -0.00006 -0.00014 -0.00020 1.87151 A56 1.88513 0.00001 0.00004 0.00016 0.00020 1.88533 A57 1.88563 0.00003 -0.00004 0.00009 0.00005 1.88569 D1 -1.25465 0.00003 -0.00170 0.00190 0.00019 -1.25445 D2 2.29660 0.00006 0.00360 0.00045 0.00405 2.30065 D3 0.96206 0.00002 -0.00168 0.00210 0.00041 0.96247 D4 -1.76987 0.00005 0.00361 0.00064 0.00426 -1.76561 D5 3.01577 -0.00002 -0.00134 0.00169 0.00034 3.01611 D6 0.28383 0.00001 0.00396 0.00024 0.00420 0.28803 D7 -3.05324 -0.00005 -0.00333 0.00196 -0.00137 -3.05461 D8 -0.95035 -0.00008 -0.00343 0.00182 -0.00161 -0.95196 D9 1.14251 -0.00003 -0.00346 0.00245 -0.00101 1.14150 D10 0.96913 0.00000 -0.00367 0.00183 -0.00185 0.96728 D11 3.07202 -0.00003 -0.00377 0.00168 -0.00209 3.06993 D12 -1.11831 0.00002 -0.00380 0.00231 -0.00149 -1.11980 D13 -1.04849 0.00000 -0.00346 0.00181 -0.00165 -1.05014 D14 1.05441 -0.00002 -0.00355 0.00166 -0.00189 1.05251 D15 -3.13592 0.00002 -0.00359 0.00229 -0.00129 -3.13722 D16 3.07429 -0.00006 -0.00132 -0.00045 -0.00177 3.07252 D17 -1.12947 -0.00006 -0.00144 -0.00053 -0.00197 -1.13144 D18 0.97935 -0.00009 -0.00143 -0.00072 -0.00215 0.97720 D19 -0.98490 0.00005 -0.00153 0.00023 -0.00130 -0.98620 D20 1.09453 0.00005 -0.00165 0.00015 -0.00150 1.09303 D21 -3.07984 0.00002 -0.00164 -0.00005 -0.00168 -3.08152 D22 1.03018 0.00001 -0.00182 0.00028 -0.00155 1.02863 D23 3.10960 0.00001 -0.00194 0.00020 -0.00174 3.10786 D24 -1.06477 -0.00002 -0.00193 0.00000 -0.00193 -1.06669 D25 -1.76961 0.00009 0.00185 0.00412 0.00598 -1.76364 D26 2.29625 0.00016 0.00245 0.00454 0.00699 2.30324 D27 0.28308 0.00015 0.00235 0.00500 0.00735 0.29043 D28 0.96223 0.00000 -0.00340 0.00563 0.00223 0.96445 D29 -1.25510 0.00007 -0.00280 0.00605 0.00324 -1.25186 D30 3.01492 0.00006 -0.00290 0.00651 0.00360 3.01852 D31 0.96397 -0.00003 -0.00008 -0.00135 -0.00143 0.96254 D32 -1.25343 -0.00003 -0.00023 -0.00066 -0.00089 -1.25432 D33 3.01658 0.00004 0.00045 -0.00082 -0.00037 3.01621 D34 -1.76821 0.00004 0.00534 -0.00286 0.00248 -1.76573 D35 2.29758 0.00004 0.00519 -0.00217 0.00302 2.30060 D36 0.28440 0.00011 0.00587 -0.00233 0.00354 0.28794 D37 3.08702 -0.00006 -0.00231 -0.00376 -0.00608 3.08094 D38 -1.11597 -0.00007 -0.00267 -0.00373 -0.00640 -1.12236 D39 0.99181 -0.00008 -0.00215 -0.00429 -0.00644 0.98537 D40 -0.97191 0.00002 -0.00287 -0.00390 -0.00676 -0.97867 D41 1.10829 0.00001 -0.00322 -0.00386 -0.00708 1.10121 D42 -3.06711 0.00000 -0.00270 -0.00442 -0.00713 -3.07424 D43 1.04334 -0.00003 -0.00285 -0.00387 -0.00672 1.03662 D44 3.12354 -0.00004 -0.00321 -0.00383 -0.00704 3.11650 D45 -1.05186 -0.00005 -0.00269 -0.00440 -0.00708 -1.05895 D46 1.13853 -0.00002 -0.00292 0.00434 0.00142 1.13994 D47 -3.05746 -0.00003 -0.00277 0.00404 0.00127 -3.05620 D48 -0.95516 -0.00001 -0.00261 0.00401 0.00140 -0.95376 D49 -1.12239 0.00005 -0.00290 0.00493 0.00203 -1.12035 D50 0.96481 0.00004 -0.00276 0.00464 0.00188 0.96670 D51 3.06711 0.00006 -0.00260 0.00461 0.00201 3.06913 D52 -3.13952 0.00000 -0.00285 0.00397 0.00111 -3.13841 D53 -1.05232 -0.00001 -0.00271 0.00367 0.00096 -1.05136 D54 1.04998 0.00001 -0.00255 0.00364 0.00109 1.05107 D55 0.97364 0.00006 -0.00013 0.00021 0.00008 0.97372 D56 3.06885 0.00009 -0.00001 0.00054 0.00053 3.06938 D57 -1.13471 0.00009 0.00001 0.00019 0.00020 -1.13451 D58 -3.08354 -0.00008 -0.00036 -0.00038 -0.00074 -3.08429 D59 -0.98834 -0.00005 -0.00024 -0.00005 -0.00029 -0.98863 D60 1.09129 -0.00005 -0.00022 -0.00040 -0.00062 1.09067 D61 -1.06911 -0.00003 -0.00059 0.00014 -0.00045 -1.06956 D62 1.02610 0.00001 -0.00047 0.00047 0.00000 1.02610 D63 3.10572 0.00000 -0.00045 0.00012 -0.00033 3.10539 D64 -0.95142 -0.00001 -0.00228 0.00204 -0.00024 -0.95166 D65 1.14269 -0.00004 -0.00248 0.00219 -0.00029 1.14240 D66 -3.05369 -0.00001 -0.00245 0.00227 -0.00018 -3.05387 D67 3.07044 0.00003 -0.00263 0.00266 0.00003 3.07047 D68 -1.11864 0.00000 -0.00283 0.00281 -0.00002 -1.11866 D69 0.96816 0.00003 -0.00280 0.00289 0.00009 0.96825 D70 1.05346 -0.00004 -0.00272 0.00191 -0.00081 1.05265 D71 -3.13561 -0.00007 -0.00293 0.00206 -0.00087 -3.13648 D72 -1.04881 -0.00004 -0.00290 0.00215 -0.00075 -1.04956 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018128 0.001800 NO RMS Displacement 0.004409 0.001200 NO Predicted change in Energy=-3.702646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297433 -0.168663 0.097902 2 7 0 0.143146 0.305119 1.414139 3 6 0 1.338720 -0.297279 2.012564 4 6 0 1.067230 -1.360525 3.099394 5 1 0 2.009153 -1.801910 3.448075 6 1 0 0.569413 -0.923515 3.973309 7 1 0 0.435067 -2.169106 2.718950 8 6 0 2.306612 0.779496 2.539039 9 1 0 1.867715 1.343532 3.371235 10 1 0 3.235364 0.325488 2.905985 11 1 0 2.555090 1.490519 1.744791 12 1 0 1.857067 -0.808197 1.192858 13 6 0 -0.843762 0.931994 2.299710 14 6 0 -2.098494 0.080837 2.595491 15 1 0 -1.829754 -0.895817 3.010174 16 1 0 -2.745891 0.590874 3.319614 17 1 0 -2.693191 -0.086753 1.689677 18 6 0 -1.246589 2.330451 1.794596 19 1 0 -0.359235 2.955770 1.654487 20 1 0 -1.775534 2.276091 0.835114 21 1 0 -1.915677 2.826558 2.508478 22 1 0 -0.330739 1.082587 3.256737 23 6 0 0.651925 0.308013 -1.017888 24 1 0 0.268371 0.024861 -2.005846 25 1 0 0.763202 1.396380 -0.984289 26 1 0 1.649565 -0.136228 -0.915239 27 6 0 -0.538445 -1.690581 -0.008885 28 1 0 -0.930974 -1.947675 -1.000501 29 1 0 0.391084 -2.255790 0.129052 30 1 0 -1.258660 -2.034604 0.740006 31 1 0 -1.262527 0.317503 -0.085567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466648 0.000000 3 C 2.521799 1.466422 0.000000 4 C 3.505966 2.543303 1.544474 0.000000 5 H 4.383092 3.472528 2.184968 1.097095 0.000000 6 H 4.042277 2.870645 2.197391 1.096598 1.766438 7 H 3.377605 2.812390 2.195292 1.094610 1.773190 8 C 3.693129 2.484154 1.540595 2.535696 2.752905 9 H 4.205865 2.807608 2.195012 2.833125 3.149558 10 H 4.539842 3.433342 2.187075 2.753335 2.514613 11 H 3.688091 2.707763 2.178871 3.489574 3.746907 12 H 2.499960 2.055715 1.096193 2.136303 2.469129 13 C 2.521484 1.466695 2.521268 3.089827 4.114863 14 C 3.089340 2.543785 3.506738 3.514720 4.598305 15 H 3.370176 2.807474 3.375307 2.935376 3.968623 16 H 4.117192 3.472611 4.379639 4.289096 5.324694 17 H 2.877519 2.876507 4.050294 4.213142 5.305259 18 C 3.166266 2.485575 3.692736 4.547479 5.514550 19 H 3.491255 2.708525 3.686950 4.770007 5.609077 20 H 2.950438 2.810930 4.207992 5.141327 6.146667 21 H 4.171443 3.434237 4.538214 5.174802 6.140835 22 H 3.397789 2.055283 2.497816 2.819196 3.719143 23 C 1.540613 2.484676 3.165708 4.461896 5.122370 24 H 2.187086 3.433733 4.170977 5.349855 6.009382 25 H 2.178404 2.706986 3.490104 4.936539 5.606005 26 H 2.195065 2.808930 2.948660 4.237369 4.684262 27 C 1.544579 2.544087 3.090517 3.514048 4.295722 28 H 2.184662 3.472651 4.117510 4.598555 5.334363 29 H 2.197982 2.875965 2.877742 3.175155 3.720224 30 H 2.194992 2.809594 3.374031 3.380956 4.250458 31 H 1.096095 2.055526 3.398028 4.288068 5.261409 6 7 8 9 10 6 H 0.000000 7 H 1.772840 0.000000 8 C 2.824047 3.497042 0.000000 9 H 2.680967 3.849231 1.096958 0.000000 10 H 3.131531 3.754950 1.096975 1.767296 0.000000 11 H 3.838850 4.340085 1.094588 1.771838 1.780011 12 H 3.066311 2.490605 2.129569 3.061924 2.473813 13 C 2.870699 3.380530 3.163129 2.944424 4.168296 14 C 3.166202 3.390636 4.460523 4.234027 5.348486 15 H 2.585420 2.614476 4.487556 4.337779 5.211321 16 H 3.702963 4.254031 5.115922 4.674882 6.001411 17 H 4.069365 3.896356 5.144884 5.067072 6.066063 18 C 4.316590 4.891668 3.947770 3.627490 5.034180 19 H 4.613911 5.294181 3.553215 3.241271 4.626638 20 H 5.058114 5.309931 4.669804 4.535949 5.762157 21 H 4.731221 5.525120 4.692453 4.154247 5.739912 22 H 2.312616 3.383663 2.750013 2.216844 3.662419 23 C 5.141548 4.488553 3.951204 4.670636 4.698004 24 H 6.061381 5.212003 5.037845 5.762794 5.746260 25 H 5.476974 5.151149 3.895702 4.493698 4.732084 26 H 5.067983 4.337618 3.633497 4.539949 4.162895 27 C 4.203999 2.935608 4.548356 5.140103 5.177126 28 H 5.295173 3.968554 5.517950 6.146282 6.147055 29 H 4.072477 2.591722 4.323222 5.064317 4.739650 30 H 3.876934 2.608261 4.885370 5.301829 5.518855 31 H 4.622835 4.114652 4.454295 4.775000 5.401895 11 12 13 14 15 11 H 0.000000 12 H 2.464946 0.000000 13 C 3.488851 3.398214 0.000000 14 C 4.936267 4.290014 1.544767 0.000000 15 H 5.150014 4.111321 2.194956 1.094549 0.000000 16 H 5.602663 5.260010 2.185100 1.097093 1.773502 17 H 5.480445 4.633806 2.197811 1.096471 1.773082 18 C 3.893678 4.454872 1.540485 2.535338 3.496644 19 H 3.263190 4.392328 2.178704 3.489377 4.339935 20 H 4.494323 4.778765 2.195413 2.832379 3.846404 21 H 4.728211 5.401471 2.186769 2.753175 3.757014 22 H 3.283351 3.552626 1.096253 2.136752 2.494378 23 C 3.557070 2.754213 3.692274 4.546748 4.881927 24 H 4.630822 3.667376 4.538452 5.174697 5.514548 25 H 3.266129 3.285828 3.685463 4.768100 5.285198 26 H 3.246851 2.222312 4.206385 5.140067 5.300142 27 C 4.771240 2.821571 3.507239 3.514889 3.378438 28 H 5.613417 3.725910 4.380810 4.290586 4.242608 29 H 4.618264 2.318688 4.049514 4.212024 3.883620 30 H 5.289685 3.378891 3.377206 2.936535 2.603199 31 H 4.393219 3.554354 2.498502 2.818319 3.373055 16 17 18 19 20 16 H 0.000000 17 H 1.765969 0.000000 18 C 2.756758 2.818962 0.000000 19 H 3.749868 3.834780 1.094555 0.000000 20 H 3.155042 2.674959 1.096970 1.771790 0.000000 21 H 2.519024 3.124475 1.097008 1.780030 1.767145 22 H 2.465501 3.066629 2.129273 2.465123 3.062049 23 C 5.517162 4.321638 3.950275 3.895465 3.633111 24 H 6.145460 4.737110 4.696192 4.730979 4.161326 25 H 5.611252 4.614806 3.554427 3.264154 3.244887 26 H 6.146763 5.064343 4.670698 4.494355 4.540299 27 C 4.599647 3.178098 4.463486 4.938370 4.239953 28 H 5.329310 3.715575 5.120015 5.605322 4.682196 29 H 5.303187 4.080812 5.146807 5.481815 5.072544 30 H 3.969806 2.598822 4.490658 5.152579 4.342613 31 H 3.724293 2.315538 2.754492 3.286971 2.224162 21 22 23 24 25 21 H 0.000000 22 H 2.472520 0.000000 23 C 5.036953 4.453988 0.000000 24 H 5.744449 5.401157 1.096973 0.000000 25 H 4.628306 4.391067 1.094556 1.780309 0.000000 26 H 5.762889 4.776243 1.096893 1.767221 1.771805 27 C 5.351488 4.289276 2.535635 2.753461 3.489272 28 H 6.006319 5.259928 2.755722 2.517945 3.748760 29 H 6.067378 4.631220 2.820744 3.126375 3.836189 30 H 5.214408 4.112402 3.496910 3.756717 4.339673 31 H 3.667564 3.553108 2.129422 2.473209 2.464803 26 27 28 29 30 26 H 0.000000 27 C 2.832822 0.000000 28 H 3.154013 1.097032 0.000000 29 H 2.677100 1.096592 1.765974 0.000000 30 H 3.847264 1.094485 1.773217 1.773089 0.000000 31 H 3.061782 2.136018 2.465373 3.066322 2.492788 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 1.403186 -0.388353 -0.052406 2 7 0 0.000078 0.000406 -0.229079 3 6 0 -0.365121 1.409580 -0.052291 4 6 0 -1.015170 1.756545 1.305078 5 1 0 -1.199135 2.835667 1.377668 6 1 0 -1.981336 1.252659 1.428166 7 1 0 -0.372732 1.465760 2.142269 8 6 0 -1.240497 1.913131 -1.215728 9 1 0 -2.211957 1.404152 -1.238564 10 1 0 -1.437114 2.988177 -1.121009 11 1 0 -0.743143 1.731794 -2.173789 12 1 0 0.575499 1.970033 -0.104880 13 6 0 -1.037825 -1.020288 -0.049809 14 6 0 -1.009189 -1.758169 1.307032 15 1 0 -1.063660 -1.055768 2.144708 16 1 0 -1.858547 -2.448031 1.386375 17 1 0 -0.095472 -2.353337 1.421696 18 6 0 -1.042856 -2.029689 -1.213500 19 1 0 -1.135996 -1.507661 -2.171030 20 1 0 -0.118522 -2.619821 -1.239856 21 1 0 -1.877581 -2.734808 -1.116198 22 1 0 -1.992933 -0.484406 -0.098486 23 6 0 2.276374 0.112124 -1.218834 24 1 0 3.305026 -0.257065 -1.124372 25 1 0 1.867879 -0.230389 -2.174799 26 1 0 2.323732 1.207668 -1.245562 27 6 0 2.031359 0.005207 1.302670 28 1 0 3.054533 -0.383298 1.377900 29 1 0 2.088045 1.094166 1.418726 30 1 0 1.454427 -0.395561 2.141975 31 1 0 1.416874 -1.483300 -0.100658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1631704 1.1625376 0.9334425 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8742454533 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983638 0.000197 -0.000916 -0.180154 Ang= 20.76 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351327316 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000186530 0.000083536 0.000269493 2 7 -0.000235252 -0.000115957 0.000001119 3 6 -0.000116307 0.000060866 -0.000074371 4 6 -0.000002170 -0.000010794 -0.000000947 5 1 -0.000048485 0.000009993 -0.000002563 6 1 0.000124760 -0.000054207 0.000028434 7 1 0.000087516 0.000095158 0.000064813 8 6 -0.000039916 -0.000024518 0.000026187 9 1 0.000151050 -0.000097309 -0.000049569 10 1 0.000002156 -0.000000724 0.000021109 11 1 -0.000051993 -0.000037648 0.000028079 12 1 0.000013851 0.000090276 -0.000008845 13 6 0.000141741 -0.000304737 -0.000049393 14 6 0.000048661 0.000089490 0.000122010 15 1 -0.000090379 0.000177190 0.000014320 16 1 0.000021513 -0.000038350 -0.000024105 17 1 0.000015718 -0.000086502 -0.000013030 18 6 0.000027648 -0.000067911 -0.000022042 19 1 -0.000008265 -0.000015973 -0.000010798 20 1 0.000048748 -0.000038699 0.000048846 21 1 -0.000020925 0.000048749 -0.000024156 22 1 -0.000128773 0.000156785 -0.000087302 23 6 -0.000055201 -0.000067016 0.000104245 24 1 0.000023878 0.000036760 -0.000016746 25 1 -0.000030567 -0.000003254 -0.000039391 26 1 -0.000020052 0.000040203 -0.000007454 27 6 0.000033820 0.000048424 -0.000092610 28 1 -0.000023332 -0.000046471 0.000022957 29 1 -0.000042747 -0.000059188 -0.000041239 30 1 0.000015707 -0.000007943 -0.000066910 31 1 -0.000028930 0.000139771 -0.000120140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304737 RMS 0.000083140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359163 RMS 0.000090668 Search for a local minimum. Step number 30 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 DE= -4.01D-05 DEPred=-3.70D-06 R= 1.08D+01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 1.2613D+00 8.1905D-02 Trust test= 1.08D+01 RLast= 2.73D-02 DXMaxT set to 7.50D-01 ITU= 1 -1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00179 0.00236 0.00259 0.00290 0.00349 Eigenvalues --- 0.00435 0.00611 0.01175 0.01509 0.01879 Eigenvalues --- 0.03640 0.04320 0.04561 0.04930 0.05122 Eigenvalues --- 0.05207 0.05257 0.05337 0.05360 0.05402 Eigenvalues --- 0.05448 0.05460 0.05478 0.05502 0.05536 Eigenvalues --- 0.05669 0.05881 0.06101 0.06165 0.06467 Eigenvalues --- 0.07150 0.13311 0.14612 0.14993 0.15418 Eigenvalues --- 0.15524 0.15700 0.15854 0.15982 0.16004 Eigenvalues --- 0.16016 0.16036 0.16092 0.16137 0.16186 Eigenvalues --- 0.16270 0.16388 0.16668 0.17016 0.18418 Eigenvalues --- 0.19673 0.20033 0.21249 0.22447 0.25801 Eigenvalues --- 0.27164 0.27760 0.27838 0.28176 0.28474 Eigenvalues --- 0.29394 0.30279 0.31320 0.31908 0.32003 Eigenvalues --- 0.32065 0.32084 0.32140 0.32147 0.32166 Eigenvalues --- 0.32189 0.32247 0.32278 0.32334 0.32386 Eigenvalues --- 0.32451 0.32543 0.32687 0.32812 0.32870 Eigenvalues --- 0.33154 0.33774 0.34635 0.39480 0.41310 Eigenvalues --- 0.48983 0.55334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.55363215D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82392 -0.14402 0.23786 0.41704 -0.33481 Iteration 1 RMS(Cart)= 0.00613486 RMS(Int)= 0.00001717 Iteration 2 RMS(Cart)= 0.00002189 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77156 -0.00009 -0.00029 -0.00052 -0.00081 2.77076 R2 2.91134 -0.00007 -0.00030 0.00025 -0.00005 2.91129 R3 2.91883 0.00008 -0.00039 0.00058 0.00020 2.91903 R4 2.07132 0.00011 -0.00016 0.00047 0.00031 2.07163 R5 2.77114 0.00009 -0.00007 -0.00086 -0.00094 2.77020 R6 2.77165 -0.00010 -0.00004 -0.00102 -0.00106 2.77059 R7 2.91863 0.00001 -0.00012 0.00033 0.00021 2.91885 R8 2.91130 -0.00006 -0.00060 0.00080 0.00020 2.91151 R9 2.07151 -0.00003 0.00028 -0.00022 0.00006 2.07156 R10 2.07321 -0.00005 -0.00015 0.00012 -0.00003 2.07318 R11 2.07227 -0.00005 -0.00013 0.00005 -0.00008 2.07219 R12 2.06851 -0.00014 -0.00026 0.00023 -0.00003 2.06848 R13 2.07295 -0.00014 -0.00027 0.00009 -0.00018 2.07277 R14 2.07298 0.00001 0.00007 -0.00010 -0.00003 2.07295 R15 2.06847 -0.00006 -0.00002 -0.00005 -0.00007 2.06840 R16 2.91919 -0.00005 -0.00041 0.00065 0.00024 2.91943 R17 2.91109 -0.00008 -0.00037 0.00021 -0.00015 2.91094 R18 2.07162 -0.00012 -0.00001 -0.00003 -0.00004 2.07158 R19 2.06840 -0.00017 -0.00025 0.00021 -0.00004 2.06835 R20 2.07321 -0.00005 -0.00009 0.00003 -0.00006 2.07314 R21 2.07203 0.00002 0.00001 -0.00007 -0.00005 2.07198 R22 2.06841 -0.00002 -0.00004 0.00016 0.00012 2.06853 R23 2.07297 -0.00006 -0.00020 0.00026 0.00005 2.07303 R24 2.07305 0.00002 -0.00002 0.00002 0.00000 2.07305 R25 2.07298 0.00000 0.00001 -0.00004 -0.00003 2.07295 R26 2.06841 -0.00001 0.00000 0.00011 0.00012 2.06853 R27 2.07283 -0.00003 -0.00008 0.00001 -0.00007 2.07276 R28 2.07309 0.00000 0.00004 0.00008 0.00012 2.07321 R29 2.07226 -0.00001 -0.00018 0.00014 -0.00003 2.07222 R30 2.06828 -0.00006 0.00008 -0.00007 0.00001 2.06829 A1 1.94434 -0.00014 -0.00134 0.00190 0.00057 1.94490 A2 2.01221 0.00023 0.00097 -0.00090 0.00007 2.01228 A3 1.84568 -0.00001 0.00059 -0.00071 -0.00012 1.84556 A4 1.92938 -0.00006 0.00054 -0.00029 0.00025 1.92963 A5 1.85887 -0.00002 -0.00052 -0.00035 -0.00086 1.85801 A6 1.86301 -0.00001 -0.00032 0.00028 -0.00005 1.86296 A7 2.06968 -0.00015 0.00039 0.00019 0.00054 2.07022 A8 2.06895 -0.00016 0.00063 0.00055 0.00114 2.07008 A9 2.06892 0.00036 0.00048 0.00077 0.00121 2.07013 A10 2.01158 0.00021 0.00014 -0.00037 -0.00023 2.01135 A11 1.94395 0.00014 0.00030 0.00105 0.00136 1.94531 A12 1.84609 -0.00015 0.00005 -0.00090 -0.00085 1.84524 A13 1.92956 -0.00028 -0.00010 -0.00046 -0.00055 1.92901 A14 1.86341 0.00007 -0.00035 0.00130 0.00094 1.86436 A15 1.85899 0.00000 -0.00008 -0.00067 -0.00075 1.85825 A16 1.92804 -0.00001 0.00049 -0.00025 0.00024 1.92828 A17 1.94577 0.00008 0.00035 -0.00059 -0.00024 1.94553 A18 1.94494 0.00002 -0.00023 0.00023 0.00001 1.94495 A19 1.87214 -0.00007 -0.00025 0.00003 -0.00022 1.87192 A20 1.88505 -0.00002 -0.00045 0.00077 0.00032 1.88537 A21 1.88513 -0.00001 0.00005 -0.00016 -0.00011 1.88502 A22 1.94686 0.00010 0.00012 0.00062 0.00073 1.94760 A23 1.93580 -0.00001 0.00079 -0.00134 -0.00055 1.93526 A24 1.92694 -0.00005 -0.00041 0.00064 0.00023 1.92717 A25 1.87317 -0.00007 -0.00049 0.00001 -0.00048 1.87268 A26 1.88315 0.00000 0.00012 -0.00012 0.00000 1.88316 A27 1.89586 0.00003 -0.00016 0.00020 0.00004 1.89591 A28 2.01159 0.00026 -0.00014 -0.00013 -0.00027 2.01132 A29 1.94548 -0.00030 0.00005 -0.00015 -0.00010 1.94538 A30 1.84515 0.00010 0.00046 -0.00016 0.00029 1.84544 A31 1.92899 0.00001 0.00038 -0.00055 -0.00017 1.92882 A32 1.86361 -0.00009 -0.00055 0.00115 0.00059 1.86421 A33 1.85867 0.00002 -0.00023 -0.00006 -0.00030 1.85838 A34 1.94417 0.00004 -0.00022 -0.00012 -0.00034 1.94383 A35 1.92787 0.00001 0.00056 0.00015 0.00071 1.92857 A36 1.94613 0.00004 -0.00008 -0.00021 -0.00029 1.94583 A37 1.88562 -0.00006 -0.00061 0.00090 0.00029 1.88590 A38 1.88575 -0.00004 -0.00010 -0.00034 -0.00044 1.88531 A39 1.87158 0.00000 0.00045 -0.00036 0.00009 1.87167 A40 1.92688 -0.00001 0.00028 -0.00050 -0.00022 1.92667 A41 1.94754 -0.00009 -0.00014 0.00036 0.00023 1.94777 A42 1.93548 0.00010 0.00093 -0.00133 -0.00039 1.93509 A43 1.88311 0.00002 -0.00036 0.00038 0.00003 1.88313 A44 1.89589 -0.00002 -0.00061 0.00089 0.00029 1.89618 A45 1.87288 -0.00001 -0.00018 0.00027 0.00009 1.87297 A46 1.93580 0.00006 0.00115 -0.00169 -0.00054 1.93526 A47 1.92631 0.00000 -0.00092 0.00085 -0.00006 1.92625 A48 1.94698 0.00002 0.00006 0.00068 0.00074 1.94772 A49 1.89637 -0.00005 -0.00016 0.00004 -0.00012 1.89625 A50 1.87313 -0.00002 0.00015 -0.00032 -0.00016 1.87297 A51 1.88323 -0.00001 -0.00030 0.00044 0.00015 1.88337 A52 1.92756 0.00004 0.00029 0.00037 0.00066 1.92822 A53 1.94647 0.00010 0.00071 -0.00058 0.00013 1.94660 A54 1.94452 0.00002 -0.00020 -0.00012 -0.00032 1.94420 A55 1.87151 -0.00007 -0.00037 -0.00001 -0.00037 1.87114 A56 1.88533 -0.00006 -0.00045 0.00036 -0.00008 1.88525 A57 1.88569 -0.00004 -0.00004 0.00000 -0.00004 1.88564 D1 -1.25445 0.00009 -0.00185 0.00366 0.00181 -1.25264 D2 2.30065 -0.00014 -0.00560 -0.00044 -0.00604 2.29461 D3 0.96247 0.00007 -0.00145 0.00417 0.00272 0.96519 D4 -1.76561 -0.00015 -0.00521 0.00008 -0.00513 -1.77074 D5 3.01611 0.00019 -0.00090 0.00352 0.00262 3.01873 D6 0.28803 -0.00004 -0.00465 -0.00057 -0.00523 0.28280 D7 -3.05461 0.00009 -0.00319 0.00316 -0.00002 -3.05463 D8 -0.95196 0.00006 -0.00324 0.00267 -0.00057 -0.95253 D9 1.14150 0.00006 -0.00419 0.00425 0.00006 1.14156 D10 0.96728 -0.00006 -0.00385 0.00307 -0.00078 0.96650 D11 3.06993 -0.00009 -0.00391 0.00258 -0.00133 3.06860 D12 -1.11980 -0.00009 -0.00486 0.00416 -0.00070 -1.12050 D13 -1.05014 -0.00001 -0.00346 0.00309 -0.00037 -1.05051 D14 1.05251 -0.00003 -0.00352 0.00260 -0.00092 1.05159 D15 -3.13722 -0.00003 -0.00446 0.00417 -0.00029 -3.13751 D16 3.07252 0.00004 -0.00051 -0.00094 -0.00145 3.07107 D17 -1.13144 0.00004 -0.00032 -0.00108 -0.00140 -1.13284 D18 0.97720 0.00007 -0.00001 -0.00156 -0.00158 0.97562 D19 -0.98620 -0.00001 -0.00107 0.00069 -0.00038 -0.98659 D20 1.09303 -0.00001 -0.00088 0.00055 -0.00033 1.09269 D21 -3.08152 0.00002 -0.00058 0.00006 -0.00051 -3.08204 D22 1.02863 -0.00007 -0.00159 0.00028 -0.00130 1.02732 D23 3.10786 -0.00007 -0.00139 0.00014 -0.00125 3.10660 D24 -1.06669 -0.00004 -0.00109 -0.00034 -0.00144 -1.06813 D25 -1.76364 -0.00014 -0.00381 0.00105 -0.00276 -1.76640 D26 2.30324 -0.00005 -0.00406 0.00106 -0.00300 2.30024 D27 0.29043 -0.00003 -0.00414 0.00184 -0.00231 0.28812 D28 0.96445 -0.00004 -0.00003 0.00509 0.00506 0.96952 D29 -1.25186 0.00005 -0.00028 0.00510 0.00483 -1.24703 D30 3.01852 0.00007 -0.00036 0.00588 0.00552 3.02404 D31 0.96254 0.00010 0.00522 0.00473 0.00995 0.97249 D32 -1.25432 0.00013 0.00477 0.00573 0.01050 -1.24382 D33 3.01621 0.00020 0.00477 0.00597 0.01074 3.02695 D34 -1.76573 0.00000 0.00149 0.00077 0.00226 -1.76346 D35 2.30060 0.00003 0.00104 0.00178 0.00281 2.30341 D36 0.28794 0.00010 0.00104 0.00202 0.00305 0.29099 D37 3.08094 -0.00006 -0.00095 -0.00752 -0.00847 3.07247 D38 -1.12236 -0.00010 -0.00071 -0.00803 -0.00874 -1.13110 D39 0.98537 -0.00004 -0.00056 -0.00848 -0.00904 0.97633 D40 -0.97867 0.00006 -0.00050 -0.00677 -0.00727 -0.98594 D41 1.10121 0.00002 -0.00026 -0.00727 -0.00754 1.09367 D42 -3.07424 0.00008 -0.00011 -0.00773 -0.00784 -3.08208 D43 1.03662 -0.00004 -0.00084 -0.00707 -0.00791 1.02871 D44 3.11650 -0.00008 -0.00060 -0.00758 -0.00818 3.10832 D45 -1.05895 -0.00003 -0.00045 -0.00803 -0.00848 -1.06743 D46 1.13994 0.00013 0.00276 0.00401 0.00677 1.14671 D47 -3.05620 0.00010 0.00275 0.00353 0.00628 -3.04992 D48 -0.95376 0.00010 0.00280 0.00333 0.00613 -0.94764 D49 -1.12035 -0.00004 0.00241 0.00402 0.00643 -1.11392 D50 0.96670 -0.00007 0.00240 0.00355 0.00594 0.97264 D51 3.06913 -0.00007 0.00245 0.00334 0.00579 3.07492 D52 -3.13841 0.00002 0.00292 0.00310 0.00602 -3.13239 D53 -1.05136 -0.00001 0.00291 0.00262 0.00553 -1.04583 D54 1.05107 -0.00001 0.00296 0.00242 0.00538 1.05645 D55 0.97372 0.00018 0.00196 0.00111 0.00307 0.97679 D56 3.06938 0.00014 0.00142 0.00226 0.00368 3.07306 D57 -1.13451 0.00018 0.00230 0.00177 0.00407 -1.13044 D58 -3.08429 -0.00001 0.00225 0.00031 0.00256 -3.08172 D59 -0.98863 -0.00005 0.00171 0.00146 0.00317 -0.98545 D60 1.09067 -0.00001 0.00258 0.00098 0.00356 1.09423 D61 -1.06956 -0.00003 0.00186 0.00060 0.00246 -1.06710 D62 1.02610 -0.00006 0.00132 0.00175 0.00307 1.02917 D63 3.10539 -0.00003 0.00219 0.00126 0.00345 3.10885 D64 -0.95166 0.00007 -0.00401 0.00379 -0.00022 -0.95187 D65 1.14240 0.00003 -0.00436 0.00418 -0.00018 1.14222 D66 -3.05387 0.00003 -0.00405 0.00387 -0.00018 -3.05405 D67 3.07047 -0.00004 -0.00417 0.00453 0.00036 3.07083 D68 -1.11866 -0.00008 -0.00452 0.00492 0.00040 -1.11826 D69 0.96825 -0.00008 -0.00421 0.00461 0.00040 0.96866 D70 1.05265 0.00004 -0.00358 0.00349 -0.00009 1.05256 D71 -3.13648 0.00000 -0.00393 0.00388 -0.00005 -3.13653 D72 -1.04956 0.00001 -0.00362 0.00357 -0.00005 -1.04961 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.027684 0.001800 NO RMS Displacement 0.006134 0.001200 NO Predicted change in Energy=-1.092152D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296787 -0.168238 0.098201 2 7 0 0.141630 0.302239 1.415869 3 6 0 1.337581 -0.298749 2.013744 4 6 0 1.067103 -1.363004 3.099999 5 1 0 2.008695 -1.809789 3.442587 6 1 0 0.576626 -0.925148 3.977580 7 1 0 0.428436 -2.167440 2.721679 8 6 0 2.305616 0.777567 2.541207 9 1 0 1.870189 1.336600 3.378462 10 1 0 3.236761 0.323218 2.901554 11 1 0 2.549245 1.493055 1.749521 12 1 0 1.856183 -0.807857 1.193033 13 6 0 -0.843573 0.933190 2.299511 14 6 0 -2.097068 0.082476 2.602396 15 1 0 -1.826421 -0.890299 3.024823 16 1 0 -2.745879 0.597008 3.322008 17 1 0 -2.690925 -0.093953 1.697745 18 6 0 -1.248857 2.328073 1.786783 19 1 0 -0.362254 2.953316 1.641189 20 1 0 -1.779720 2.267602 0.828695 21 1 0 -1.916992 2.827465 2.499267 22 1 0 -0.328776 1.090428 3.254490 23 6 0 0.653292 0.311449 -1.015650 24 1 0 0.270289 0.030089 -2.004314 25 1 0 0.763504 1.399914 -0.979777 26 1 0 1.651261 -0.132160 -0.913840 27 6 0 -0.538055 -1.689931 -0.012629 28 1 0 -0.930458 -1.945076 -1.004867 29 1 0 0.391248 -2.255779 0.124063 30 1 0 -1.258430 -2.035489 0.735411 31 1 0 -1.261645 0.318652 -0.085580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466222 0.000000 3 C 2.521408 1.465926 0.000000 4 C 3.506915 2.542799 1.544587 0.000000 5 H 4.381193 3.471913 2.185230 1.097077 0.000000 6 H 4.047882 2.873685 2.197289 1.096555 1.766247 7 H 3.377187 2.808329 2.195387 1.094595 1.773370 8 C 3.692605 2.484987 1.540703 2.535392 2.755914 9 H 4.209565 2.812399 2.195562 2.830256 3.150089 10 H 4.537211 3.433298 2.186763 2.755021 2.520036 11 H 3.686007 2.706654 2.179106 3.489643 3.750659 12 H 2.498610 2.054668 1.096223 2.137137 2.467310 13 C 2.521485 1.466134 2.521264 3.092567 4.118979 14 C 3.094327 2.543208 3.505518 3.514114 4.598247 15 H 3.380277 2.807866 3.373889 2.932846 3.965867 16 H 4.120265 3.472458 4.380477 4.292990 5.330401 17 H 2.880270 2.873985 4.046067 4.207087 5.298584 18 C 3.160588 2.484962 3.693422 4.551072 5.520438 19 H 3.482700 2.707929 3.688382 4.775124 5.617260 20 H 2.943812 2.810518 4.208095 5.142424 6.148954 21 H 4.167064 3.433431 4.538854 5.179357 6.148577 22 H 3.398151 2.055007 2.499202 2.826955 3.729666 23 C 1.540589 2.484787 3.165094 4.462466 5.119828 24 H 2.186659 3.433405 4.170376 5.350667 6.006325 25 H 2.178383 2.707533 3.489439 4.936644 5.604462 26 H 2.195546 2.809846 2.949050 4.238765 4.681950 27 C 1.544682 2.543879 3.091858 3.517366 4.294044 28 H 2.185280 3.472716 4.119029 4.602063 5.332613 29 H 2.198156 2.876548 2.880348 3.179626 3.718553 30 H 2.194862 2.808587 3.374859 3.384023 4.248981 31 H 1.096261 2.055188 3.397693 4.289399 5.260546 6 7 8 9 10 6 H 0.000000 7 H 1.772720 0.000000 8 C 2.819896 3.497062 0.000000 9 H 2.673527 3.845557 1.096864 0.000000 10 H 3.129307 3.757981 1.096957 1.766891 0.000000 11 H 3.834472 4.340754 1.094552 1.771735 1.779994 12 H 3.066712 2.494731 2.129116 3.061861 2.470703 13 C 2.878594 3.377890 3.162282 2.948114 4.169370 14 C 3.170974 3.384452 4.457636 4.232520 5.347633 15 H 2.585266 2.609093 4.482120 4.330019 5.208035 16 H 3.712920 4.251922 5.114670 4.675282 6.003642 17 H 4.070064 3.883066 5.141634 5.067055 6.063055 18 C 4.326133 4.888454 3.950633 3.639355 5.038147 19 H 4.624144 5.292900 3.558293 3.258173 4.632370 20 H 5.065718 5.303673 4.673636 4.548617 5.765627 21 H 4.741903 5.522642 4.694067 4.163941 5.744063 22 H 2.324900 3.386881 2.747122 2.216171 3.664182 23 C 5.144647 4.490332 3.949515 4.673328 4.692434 24 H 6.065425 5.214322 5.036173 5.765495 5.740508 25 H 5.478706 5.151607 3.893937 4.497000 4.726627 26 H 5.070470 4.342196 3.632235 4.541921 4.156731 27 C 4.212977 2.939142 4.549406 5.143834 5.176337 28 H 5.304369 3.972805 5.519021 6.150332 6.145811 29 H 4.080997 2.599383 4.325341 5.067895 4.739475 30 H 3.887409 2.609250 4.886369 5.305182 5.519276 31 H 4.629854 4.113117 4.453758 4.779559 5.399874 11 12 13 14 15 11 H 0.000000 12 H 2.466619 0.000000 13 C 3.482406 3.397679 0.000000 14 C 4.930045 4.290360 1.544896 0.000000 15 H 5.143270 4.113858 2.194808 1.094526 0.000000 16 H 5.595887 5.261668 2.185700 1.097060 1.773641 17 H 5.475459 4.630397 2.197693 1.096443 1.772758 18 C 3.888987 4.452850 1.540404 2.535231 3.496319 19 H 3.258976 4.389616 2.178523 3.489301 4.339540 20 H 4.493082 4.776085 2.195524 2.832226 3.846753 21 H 4.721233 5.399877 2.186415 2.752822 3.755820 22 H 3.272620 3.553469 1.096233 2.137300 2.493787 23 C 3.554856 2.752830 3.690184 4.550512 4.890665 24 H 4.628735 3.666094 4.536429 5.179662 5.525897 25 H 3.262915 3.284707 3.681610 4.769746 5.290521 26 H 3.246720 2.222043 4.205329 5.143924 5.308684 27 C 4.771582 2.822065 3.509999 3.522825 3.394910 28 H 5.613887 3.726848 4.383021 4.299336 4.260717 29 H 4.620911 2.320605 4.053009 4.219157 3.898333 30 H 5.289369 3.378950 3.381060 2.945288 2.622114 31 H 4.389726 3.553128 2.498219 2.824699 3.384545 16 17 18 19 20 16 H 0.000000 17 H 1.765977 0.000000 18 C 2.755826 2.820230 0.000000 19 H 3.749534 3.835590 1.094619 0.000000 20 H 3.152929 2.676282 1.096999 1.771880 0.000000 21 H 2.517716 3.126674 1.097010 1.780266 1.767230 22 H 2.467875 3.066914 2.128962 2.464592 3.061938 23 C 5.518259 4.325581 3.941900 3.881957 3.625975 24 H 6.147224 4.742300 4.686252 4.715407 4.151499 25 H 5.609436 4.618857 3.544704 3.248054 3.239050 26 H 6.148897 5.067190 4.664418 4.483590 4.535077 27 C 4.606992 3.179209 4.459538 4.932115 4.232213 28 H 5.336645 3.718872 5.114146 5.596312 4.672243 29 H 5.311008 4.080411 5.144539 5.477601 5.066615 30 H 3.979073 2.597632 4.488446 5.148955 4.335555 31 H 3.727209 2.322355 2.746576 3.275987 2.214206 21 22 23 24 25 21 H 0.000000 22 H 2.471860 0.000000 23 C 5.029050 4.450322 0.000000 24 H 5.735134 5.397983 1.096956 0.000000 25 H 4.618085 4.383820 1.094618 1.780269 0.000000 26 H 5.756832 4.773913 1.096857 1.767072 1.771923 27 C 5.349576 4.295144 2.535918 2.752944 3.489495 28 H 6.002446 5.264829 2.756861 2.518325 3.749545 29 H 6.067037 4.638439 2.821041 3.125670 3.836812 30 H 5.214712 4.120846 3.497000 3.756286 4.339594 31 H 3.661292 3.552739 2.128865 2.472171 2.463725 26 27 28 29 30 26 H 0.000000 27 C 2.834068 0.000000 28 H 3.155982 1.097094 0.000000 29 H 2.678551 1.096574 1.765765 0.000000 30 H 3.848245 1.094492 1.773219 1.773051 0.000000 31 H 3.061742 2.136191 2.465611 3.066546 2.493194 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 1.378478 0.467933 -0.046974 2 7 0 0.000423 0.000183 -0.225803 3 6 0 -1.094445 0.959947 -0.055345 4 6 0 -1.833225 0.882700 1.298902 5 1 0 -2.586725 1.676817 1.370989 6 1 0 -2.356435 -0.073756 1.416701 7 1 0 -1.140958 0.995383 2.139263 8 6 0 -2.097083 0.884365 -1.222722 9 1 0 -2.620060 -0.079565 -1.243791 10 1 0 -2.860072 1.667512 -1.134161 11 1 0 -1.579422 1.007168 -2.179273 12 1 0 -0.630792 1.951915 -0.107615 13 6 0 -0.284286 -1.427605 -0.052856 14 6 0 0.141340 -2.024191 1.307155 15 1 0 -0.310223 -1.477923 2.141223 16 1 0 -0.169204 -3.073834 1.380313 17 1 0 1.230076 -1.997830 1.434224 18 6 0 0.292304 -2.261779 -1.212399 19 1 0 -0.068777 -1.880536 -2.172849 20 1 0 1.388706 -2.228852 -1.227345 21 1 0 -0.001463 -3.314698 -1.120236 22 1 0 -1.374690 -1.522811 -0.113520 23 6 0 1.822317 1.371076 -1.213487 24 1 0 2.880358 1.643815 -1.116149 25 1 0 1.679998 0.856547 -2.169100 26 1 0 1.246188 2.303955 -1.243611 27 6 0 1.674132 1.147692 1.308223 28 1 0 2.738726 1.400950 1.386433 29 1 0 1.109468 2.080781 1.422122 30 1 0 1.419421 0.492806 2.147365 31 1 0 2.005725 -0.429953 -0.093344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1631293 1.1624194 0.9332895 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8595387977 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955751 0.000547 0.002101 -0.294170 Ang= 34.22 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351287150 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 -0.000153068 0.000080404 -0.000064292 2 7 -0.000077143 0.000097231 0.000002759 3 6 -0.000024634 0.000033647 -0.000153284 4 6 0.000058324 -0.000087779 0.000019957 5 1 -0.000017580 0.000017306 0.000022563 6 1 0.000024149 -0.000021835 0.000021966 7 1 0.000150163 0.000085721 -0.000062618 8 6 0.000005471 -0.000106772 0.000004228 9 1 0.000011880 0.000007627 -0.000007019 10 1 0.000017745 -0.000000365 0.000026709 11 1 -0.000039220 -0.000066542 -0.000046488 12 1 0.000042022 0.000034249 0.000123926 13 6 -0.000174405 -0.000234457 -0.000042510 14 6 0.000199601 0.000103011 0.000099169 15 1 -0.000111285 0.000064844 0.000022941 16 1 0.000013911 -0.000039400 0.000015610 17 1 -0.000053383 -0.000034072 -0.000085190 18 6 0.000018778 0.000047684 -0.000003809 19 1 -0.000062559 0.000036933 0.000050194 20 1 0.000051842 0.000024498 0.000109636 21 1 0.000026755 0.000032329 -0.000059220 22 1 -0.000069769 -0.000038655 0.000023997 23 6 -0.000029943 -0.000041223 0.000002338 24 1 0.000033328 0.000013340 -0.000050241 25 1 0.000029620 -0.000087804 -0.000042065 26 1 -0.000032093 0.000020764 0.000011309 27 6 0.000124355 -0.000109851 0.000017529 28 1 0.000005319 0.000063580 0.000029422 29 1 -0.000091580 0.000126575 0.000023969 30 1 0.000053134 0.000005278 0.000002597 31 1 0.000070265 -0.000026267 -0.000014083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234457 RMS 0.000070514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204877 RMS 0.000067690 Search for a local minimum. Step number 31 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 DE= 4.02D-05 DEPred=-1.09D-07 R=-3.68D+02 Trust test=-3.68D+02 RLast= 4.02D-02 DXMaxT set to 3.75D-01 ITU= -1 1 -1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00166 0.00249 0.00265 0.00308 0.00369 Eigenvalues --- 0.00447 0.00590 0.01221 0.01533 0.01796 Eigenvalues --- 0.03631 0.04513 0.04679 0.05024 0.05154 Eigenvalues --- 0.05235 0.05289 0.05354 0.05369 0.05420 Eigenvalues --- 0.05464 0.05475 0.05496 0.05522 0.05561 Eigenvalues --- 0.05722 0.06079 0.06130 0.06277 0.06391 Eigenvalues --- 0.06619 0.14013 0.14480 0.14952 0.15398 Eigenvalues --- 0.15636 0.15708 0.15913 0.15996 0.16009 Eigenvalues --- 0.16035 0.16114 0.16131 0.16141 0.16265 Eigenvalues --- 0.16348 0.16458 0.16846 0.17196 0.18473 Eigenvalues --- 0.19726 0.19960 0.20818 0.22143 0.24899 Eigenvalues --- 0.27232 0.27788 0.27846 0.28346 0.28542 Eigenvalues --- 0.29343 0.30165 0.31471 0.31971 0.32063 Eigenvalues --- 0.32077 0.32117 0.32142 0.32146 0.32184 Eigenvalues --- 0.32250 0.32277 0.32334 0.32403 0.32449 Eigenvalues --- 0.32547 0.32622 0.32656 0.32837 0.33006 Eigenvalues --- 0.33298 0.34172 0.34529 0.36730 0.43234 Eigenvalues --- 0.49483 0.55043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.52230327D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62095 0.21881 0.21513 -0.05058 -0.00431 Iteration 1 RMS(Cart)= 0.00476520 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77076 0.00005 0.00022 -0.00034 -0.00012 2.77064 R2 2.91129 0.00003 0.00010 0.00024 0.00033 2.91162 R3 2.91903 -0.00010 -0.00009 0.00013 0.00004 2.91907 R4 2.07163 -0.00007 -0.00016 0.00020 0.00004 2.07167 R5 2.77020 0.00020 0.00025 -0.00057 -0.00032 2.76988 R6 2.77059 0.00016 0.00042 -0.00070 -0.00028 2.77031 R7 2.91885 -0.00002 -0.00014 0.00012 -0.00002 2.91882 R8 2.91151 -0.00013 -0.00008 0.00001 -0.00007 2.91144 R9 2.07156 -0.00009 -0.00006 -0.00006 -0.00012 2.07145 R10 2.07318 -0.00002 0.00003 0.00000 0.00004 2.07321 R11 2.07219 0.00000 0.00007 0.00004 0.00011 2.07229 R12 2.06848 -0.00013 0.00004 -0.00010 -0.00006 2.06842 R13 2.07277 -0.00001 0.00010 -0.00004 0.00006 2.07283 R14 2.07295 0.00002 0.00002 0.00001 0.00004 2.07298 R15 2.06840 -0.00002 0.00004 -0.00002 0.00002 2.06843 R16 2.91943 -0.00009 -0.00008 0.00025 0.00017 2.91960 R17 2.91094 0.00010 0.00013 0.00015 0.00028 2.91122 R18 2.07158 -0.00002 0.00004 -0.00007 -0.00003 2.07155 R19 2.06835 -0.00008 0.00001 0.00007 0.00007 2.06843 R20 2.07314 -0.00002 0.00004 -0.00001 0.00003 2.07317 R21 2.07198 0.00011 0.00001 0.00019 0.00020 2.07218 R22 2.06853 -0.00003 -0.00004 0.00006 0.00002 2.06855 R23 2.07303 -0.00012 -0.00003 0.00005 0.00002 2.07304 R24 2.07305 -0.00004 0.00001 -0.00001 0.00000 2.07305 R25 2.07295 0.00003 0.00001 0.00005 0.00006 2.07301 R26 2.06853 -0.00009 -0.00003 -0.00002 -0.00005 2.06847 R27 2.07276 -0.00003 0.00003 -0.00003 0.00000 2.07276 R28 2.07321 -0.00004 -0.00006 -0.00001 -0.00007 2.07314 R29 2.07222 -0.00014 0.00003 -0.00015 -0.00012 2.07211 R30 2.06829 -0.00003 0.00001 0.00005 0.00006 2.06835 A1 1.94490 0.00017 -0.00013 0.00065 0.00052 1.94543 A2 2.01228 -0.00016 -0.00020 -0.00097 -0.00117 2.01112 A3 1.84556 0.00002 0.00001 0.00016 0.00017 1.84572 A4 1.92963 -0.00009 -0.00004 -0.00032 -0.00035 1.92927 A5 1.85801 0.00000 0.00041 0.00016 0.00056 1.85858 A6 1.86296 0.00007 0.00001 0.00042 0.00044 1.86340 A7 2.07022 -0.00020 0.00000 0.00009 0.00009 2.07031 A8 2.07008 0.00004 -0.00040 0.00092 0.00051 2.07060 A9 2.07013 0.00016 -0.00032 0.00082 0.00050 2.07062 A10 2.01135 0.00017 -0.00001 -0.00036 -0.00037 2.01098 A11 1.94531 -0.00005 -0.00050 0.00060 0.00011 1.94542 A12 1.84524 0.00002 0.00034 0.00004 0.00038 1.84562 A13 1.92901 -0.00006 0.00038 -0.00032 0.00006 1.92907 A14 1.86436 -0.00006 -0.00053 0.00083 0.00030 1.86466 A15 1.85825 -0.00002 0.00035 -0.00082 -0.00048 1.85777 A16 1.92828 0.00003 -0.00006 0.00027 0.00021 1.92849 A17 1.94553 0.00007 0.00005 -0.00014 -0.00009 1.94544 A18 1.94495 -0.00013 -0.00004 -0.00060 -0.00064 1.94430 A19 1.87192 -0.00004 0.00014 -0.00013 0.00002 1.87194 A20 1.88537 0.00002 -0.00013 0.00031 0.00018 1.88555 A21 1.88502 0.00006 0.00004 0.00032 0.00037 1.88539 A22 1.94760 0.00004 -0.00025 0.00045 0.00020 1.94780 A23 1.93526 0.00003 0.00017 -0.00035 -0.00018 1.93508 A24 1.92717 -0.00013 -0.00016 -0.00020 -0.00036 1.92682 A25 1.87268 -0.00002 0.00018 -0.00020 -0.00002 1.87266 A26 1.88316 0.00004 0.00005 0.00008 0.00013 1.88329 A27 1.89591 0.00004 0.00002 0.00022 0.00024 1.89615 A28 2.01132 0.00012 -0.00001 -0.00029 -0.00031 2.01101 A29 1.94538 -0.00005 0.00024 -0.00004 0.00019 1.94557 A30 1.84544 0.00000 -0.00012 0.00021 0.00009 1.84553 A31 1.92882 -0.00003 0.00007 0.00020 0.00027 1.92909 A32 1.86421 -0.00004 -0.00035 0.00000 -0.00035 1.86385 A33 1.85838 -0.00002 0.00016 -0.00006 0.00010 1.85848 A34 1.94383 0.00013 0.00008 -0.00020 -0.00012 1.94371 A35 1.92857 -0.00001 -0.00027 0.00030 0.00003 1.92861 A36 1.94583 -0.00001 0.00015 -0.00002 0.00014 1.94597 A37 1.88590 -0.00008 -0.00011 0.00012 0.00000 1.88591 A38 1.88531 -0.00004 0.00017 -0.00024 -0.00007 1.88524 A39 1.87167 0.00000 -0.00002 0.00004 0.00001 1.87168 A40 1.92667 0.00005 0.00018 -0.00007 0.00011 1.92678 A41 1.94777 0.00001 -0.00018 -0.00006 -0.00025 1.94752 A42 1.93509 0.00007 0.00021 0.00001 0.00022 1.93531 A43 1.88313 -0.00002 0.00002 0.00001 0.00002 1.88316 A44 1.89618 -0.00008 -0.00019 0.00004 -0.00015 1.89603 A45 1.87297 -0.00004 -0.00005 0.00008 0.00003 1.87300 A46 1.93526 0.00007 0.00029 -0.00029 0.00000 1.93526 A47 1.92625 0.00008 0.00006 0.00033 0.00039 1.92664 A48 1.94772 -0.00005 -0.00040 0.00019 -0.00020 1.94752 A49 1.89625 -0.00006 0.00003 0.00007 0.00010 1.89635 A50 1.87297 -0.00002 0.00007 -0.00024 -0.00017 1.87280 A51 1.88337 -0.00003 -0.00006 -0.00008 -0.00013 1.88324 A52 1.92822 -0.00005 -0.00032 0.00027 -0.00005 1.92817 A53 1.94660 -0.00009 -0.00004 -0.00053 -0.00057 1.94603 A54 1.94420 0.00002 0.00013 -0.00014 -0.00001 1.94420 A55 1.87114 0.00007 0.00019 0.00003 0.00023 1.87137 A56 1.88525 0.00003 0.00003 0.00032 0.00035 1.88560 A57 1.88564 0.00001 0.00002 0.00006 0.00008 1.88572 D1 -1.25264 0.00012 -0.00064 0.00281 0.00217 -1.25047 D2 2.29461 0.00007 0.00134 -0.00221 -0.00087 2.29374 D3 0.96519 0.00001 -0.00097 0.00212 0.00115 0.96634 D4 -1.77074 -0.00003 0.00100 -0.00289 -0.00189 -1.77263 D5 3.01873 0.00002 -0.00106 0.00221 0.00115 3.01988 D6 0.28280 -0.00002 0.00091 -0.00280 -0.00189 0.28091 D7 -3.05463 -0.00010 0.00061 -0.00166 -0.00104 -3.05567 D8 -0.95253 -0.00007 0.00088 -0.00153 -0.00066 -0.95318 D9 1.14156 -0.00009 0.00059 -0.00129 -0.00069 1.14086 D10 0.96650 0.00005 0.00102 -0.00062 0.00040 0.96690 D11 3.06860 0.00007 0.00128 -0.00050 0.00078 3.06938 D12 -1.12050 0.00006 0.00100 -0.00025 0.00074 -1.11976 D13 -1.05051 0.00001 0.00079 -0.00105 -0.00026 -1.05076 D14 1.05159 0.00004 0.00106 -0.00093 0.00013 1.05173 D15 -3.13751 0.00002 0.00077 -0.00068 0.00009 -3.13742 D16 3.07107 -0.00001 0.00063 -0.00128 -0.00065 3.07042 D17 -1.13284 -0.00001 0.00063 -0.00140 -0.00077 -1.13360 D18 0.97562 -0.00003 0.00072 -0.00178 -0.00106 0.97456 D19 -0.98659 0.00001 0.00025 -0.00146 -0.00121 -0.98780 D20 1.09269 0.00002 0.00026 -0.00159 -0.00133 1.09137 D21 -3.08204 -0.00001 0.00034 -0.00196 -0.00162 -3.08366 D22 1.02732 0.00000 0.00073 -0.00121 -0.00048 1.02684 D23 3.10660 0.00001 0.00073 -0.00133 -0.00060 3.10601 D24 -1.06813 -0.00002 0.00081 -0.00171 -0.00089 -1.06902 D25 -1.76640 0.00000 0.00008 0.00124 0.00132 -1.76508 D26 2.30024 -0.00001 0.00000 0.00145 0.00145 2.30169 D27 0.28812 0.00002 -0.00035 0.00210 0.00174 0.28987 D28 0.96952 0.00001 -0.00191 0.00627 0.00436 0.97388 D29 -1.24703 0.00000 -0.00199 0.00649 0.00450 -1.24253 D30 3.02404 0.00004 -0.00234 0.00713 0.00479 3.02883 D31 0.97249 -0.00011 -0.00380 -0.00024 -0.00405 0.96844 D32 -1.24382 -0.00013 -0.00410 -0.00023 -0.00433 -1.24815 D33 3.02695 -0.00009 -0.00433 -0.00027 -0.00460 3.02235 D34 -1.76346 -0.00007 -0.00191 -0.00509 -0.00699 -1.77046 D35 2.30341 -0.00009 -0.00220 -0.00508 -0.00728 2.29614 D36 0.29099 -0.00005 -0.00244 -0.00511 -0.00754 0.28345 D37 3.07247 0.00002 0.00477 -0.00002 0.00474 3.07721 D38 -1.13110 0.00003 0.00494 -0.00010 0.00484 -1.12626 D39 0.97633 0.00007 0.00500 -0.00020 0.00480 0.98113 D40 -0.98594 0.00004 0.00440 0.00023 0.00463 -0.98130 D41 1.09367 0.00005 0.00457 0.00016 0.00473 1.09841 D42 -3.08208 0.00008 0.00463 0.00006 0.00469 -3.07739 D43 1.02871 -0.00005 0.00471 -0.00044 0.00427 1.03298 D44 3.10832 -0.00004 0.00488 -0.00051 0.00437 3.11269 D45 -1.06743 -0.00001 0.00494 -0.00061 0.00433 -1.06310 D46 1.14671 0.00003 -0.00252 0.00259 0.00007 1.14678 D47 -3.04992 0.00005 -0.00235 0.00241 0.00006 -3.04986 D48 -0.94764 0.00004 -0.00232 0.00233 0.00001 -0.94762 D49 -1.11392 -0.00010 -0.00241 0.00285 0.00044 -1.11348 D50 0.97264 -0.00008 -0.00224 0.00266 0.00042 0.97306 D51 3.07492 -0.00010 -0.00221 0.00259 0.00038 3.07530 D52 -3.13239 0.00001 -0.00217 0.00249 0.00031 -3.13208 D53 -1.04583 0.00004 -0.00200 0.00230 0.00030 -1.04553 D54 1.05645 0.00002 -0.00197 0.00222 0.00025 1.05670 D55 0.97679 0.00004 -0.00108 0.00353 0.00244 0.97924 D56 3.07306 0.00002 -0.00135 0.00374 0.00239 3.07545 D57 -1.13044 0.00001 -0.00146 0.00398 0.00252 -1.12793 D58 -3.08172 0.00004 -0.00071 0.00340 0.00269 -3.07903 D59 -0.98545 0.00002 -0.00098 0.00361 0.00264 -0.98282 D60 1.09423 0.00002 -0.00109 0.00385 0.00276 1.09699 D61 -1.06710 -0.00001 -0.00068 0.00343 0.00275 -1.06435 D62 1.02917 -0.00003 -0.00095 0.00365 0.00270 1.03186 D63 3.10885 -0.00004 -0.00106 0.00389 0.00282 3.11167 D64 -0.95187 0.00002 0.00040 -0.00257 -0.00217 -0.95405 D65 1.14222 0.00004 0.00042 -0.00265 -0.00223 1.13999 D66 -3.05405 0.00004 0.00038 -0.00258 -0.00220 -3.05625 D67 3.07083 -0.00008 0.00017 -0.00230 -0.00213 3.06870 D68 -1.11826 -0.00006 0.00019 -0.00238 -0.00219 -1.12045 D69 0.96866 -0.00006 0.00015 -0.00231 -0.00216 0.96650 D70 1.05256 -0.00001 0.00046 -0.00237 -0.00191 1.05065 D71 -3.13653 0.00001 0.00049 -0.00245 -0.00197 -3.13850 D72 -1.04961 0.00001 0.00045 -0.00239 -0.00194 -1.05155 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.016942 0.001800 NO RMS Displacement 0.004765 0.001200 NO Predicted change in Energy=-2.549716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298320 -0.170163 0.098780 2 7 0 0.140271 0.300641 1.416203 3 6 0 1.337914 -0.297891 2.012744 4 6 0 1.070127 -1.364406 3.097431 5 1 0 2.013093 -1.806086 3.442914 6 1 0 0.574182 -0.929892 3.973668 7 1 0 0.437401 -2.171971 2.715907 8 6 0 2.303165 0.780137 2.541708 9 1 0 1.866658 1.336711 3.380080 10 1 0 3.235598 0.327526 2.900969 11 1 0 2.544418 1.497394 1.750880 12 1 0 1.858147 -0.804083 1.191344 13 6 0 -0.843989 0.932595 2.299933 14 6 0 -2.100521 0.084804 2.598857 15 1 0 -1.833357 -0.888871 3.021529 16 1 0 -2.750072 0.600530 3.316971 17 1 0 -2.692391 -0.089821 1.692425 18 6 0 -1.244016 2.330319 1.790382 19 1 0 -0.355394 2.953854 1.649775 20 1 0 -1.771738 2.274083 0.830293 21 1 0 -1.913296 2.829274 2.502097 22 1 0 -0.330242 1.085421 3.256176 23 6 0 0.651071 0.309180 -1.016049 24 1 0 0.267988 0.026356 -2.004300 25 1 0 0.760886 1.397700 -0.981528 26 1 0 1.649305 -0.133798 -0.914091 27 6 0 -0.537480 -1.692335 -0.010354 28 1 0 -0.930816 -1.948900 -1.001814 29 1 0 0.393127 -2.256107 0.125555 30 1 0 -1.256047 -2.038357 0.739256 31 1 0 -1.263855 0.315585 -0.084583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466159 0.000000 3 C 2.521275 1.465759 0.000000 4 C 3.505819 2.542350 1.544575 0.000000 5 H 4.382020 3.471789 2.185385 1.097098 0.000000 6 H 4.043909 2.871083 2.197257 1.096611 1.766318 7 H 3.376073 2.809150 2.194889 1.094561 1.773475 8 C 3.693059 2.484912 1.540667 2.535404 2.754063 9 H 4.210074 2.812591 2.195701 2.830263 3.146835 10 H 4.537459 3.433119 2.186618 2.755086 2.518040 11 H 3.686643 2.706317 2.178824 3.489503 3.749436 12 H 2.499179 2.054769 1.096162 2.137313 2.469330 13 C 2.521686 1.465985 2.521363 3.094520 4.119429 14 C 3.092462 2.542913 3.508963 3.521619 4.605401 15 H 3.378660 2.808419 3.379921 2.943147 3.976685 16 H 4.118472 3.472310 4.384039 4.301522 5.338109 17 H 2.877105 2.872757 4.048364 4.213686 5.305785 18 C 3.163584 2.485126 3.690974 4.551332 5.518103 19 H 3.488312 2.709202 3.684139 4.772336 5.610892 20 H 2.946254 2.809545 4.205136 5.143415 6.148049 21 H 4.169016 3.433698 4.537509 5.180945 6.147213 22 H 3.398037 2.054936 2.498483 2.826285 3.726514 23 C 1.540765 2.485325 3.164470 4.460630 5.119747 24 H 2.186841 3.433859 4.169714 5.348393 6.006278 25 H 2.178801 2.708840 3.489076 4.935865 5.604280 26 H 2.195557 2.810016 2.947923 4.235817 4.681066 27 C 1.544706 2.542905 3.091035 3.514294 4.294580 28 H 2.185238 3.471955 4.118316 4.598828 5.333161 29 H 2.197721 2.875182 2.879013 3.175769 3.719097 30 H 2.194903 2.806933 3.373370 3.380279 4.248646 31 H 1.096281 2.055274 3.397695 4.288946 5.261474 6 7 8 9 10 6 H 0.000000 7 H 1.772973 0.000000 8 C 2.822071 3.496621 0.000000 9 H 2.675879 3.846395 1.096896 0.000000 10 H 3.132877 3.756546 1.096976 1.766918 0.000000 11 H 3.835927 4.339935 1.094564 1.771855 1.780176 12 H 3.066875 2.492775 2.128679 3.061640 2.469966 13 C 2.877752 3.384276 3.160107 2.945783 4.167779 14 C 3.173918 3.398204 4.458610 4.232741 5.350174 15 H 2.589304 2.626041 4.486271 4.332654 5.214256 16 H 3.718079 4.267087 5.115515 4.675483 6.006316 17 H 4.071890 3.895954 5.141370 5.066369 6.064306 18 C 4.324530 4.894320 3.943355 3.631899 5.031056 19 H 4.620397 5.295209 3.548031 3.247556 4.621505 20 H 5.064544 5.310671 4.665367 4.540705 5.757621 21 H 4.741771 5.530275 4.688184 4.157721 5.738375 22 H 2.322555 3.389951 2.745632 2.214694 3.662757 23 C 5.141837 4.486564 3.950804 4.675407 4.692883 24 H 6.061705 5.209769 5.037491 5.767523 5.741000 25 H 5.477820 5.149583 3.895279 4.500009 4.726865 26 H 5.067528 4.335866 3.633917 4.544177 4.157382 27 C 4.205894 2.934781 4.549220 5.142961 5.176076 28 H 5.297058 3.967773 5.519314 6.149967 6.145961 29 H 4.074262 2.592096 4.324907 5.066713 4.738959 30 H 3.878126 2.606294 4.884745 5.302483 5.517725 31 H 4.625905 4.113995 4.453857 4.779822 5.399884 11 12 13 14 15 11 H 0.000000 12 H 2.465937 0.000000 13 C 3.478759 3.398023 0.000000 14 C 4.928482 4.294447 1.544985 0.000000 15 H 5.145263 4.121161 2.194832 1.094565 0.000000 16 H 5.593624 5.265635 2.185815 1.097076 1.773688 17 H 5.472370 4.633427 2.197951 1.096550 1.772833 18 C 3.879117 4.450476 1.540551 2.535660 3.496603 19 H 3.246599 4.385431 2.178743 3.489652 4.339657 20 H 4.481063 4.773000 2.195484 2.833524 3.848323 21 H 4.712689 5.398438 2.186705 2.752550 3.755104 22 H 3.270980 3.552858 1.096217 2.137098 2.492437 23 C 3.557037 2.751176 3.690473 4.548533 4.889759 24 H 4.631141 3.664747 4.536980 5.177095 5.523790 25 H 3.264503 3.282255 3.682381 4.767652 5.289893 26 H 3.250244 2.219403 4.205194 5.142936 5.309254 27 C 4.772255 2.823490 3.510218 3.522685 3.393695 28 H 5.615294 3.728118 4.383159 4.297557 4.257409 29 H 4.621527 2.321759 4.052925 4.220826 3.900415 30 H 5.288521 3.380240 3.381133 2.946026 2.619805 31 H 4.389595 3.553666 2.498581 2.820306 3.379791 16 17 18 19 20 16 H 0.000000 17 H 1.766086 0.000000 18 C 2.755150 2.822138 0.000000 19 H 3.748621 3.837620 1.094630 0.000000 20 H 3.153011 2.679349 1.097007 1.771912 0.000000 21 H 2.516250 3.127886 1.097010 1.780177 1.767258 22 H 2.468682 3.066962 2.129156 2.464183 3.061982 23 C 5.516133 4.321315 3.943654 3.887659 3.624890 24 H 6.144452 4.737417 4.689777 4.723464 4.153032 25 H 5.607084 4.613877 3.545827 3.254451 3.234954 26 H 6.147816 5.064206 4.664477 4.486181 4.532582 27 C 4.606939 3.179804 4.463585 4.937232 4.238225 28 H 5.334903 3.717290 5.119195 5.603484 4.679460 29 H 5.312741 4.082683 5.146571 5.479711 5.070101 30 H 3.980006 2.601616 4.493366 5.153872 4.344118 31 H 3.722984 2.315778 2.752279 3.285386 2.220508 21 22 23 24 25 21 H 0.000000 22 H 2.472998 0.000000 23 C 5.030328 4.451677 0.000000 24 H 5.737766 5.399269 1.096987 0.000000 25 H 4.619122 4.387050 1.094589 1.780335 0.000000 26 H 5.756931 4.774539 1.096858 1.766987 1.771813 27 C 5.352591 4.292912 2.535772 2.752908 3.489591 28 H 6.006130 5.262914 2.757081 2.518680 3.749933 29 H 6.068660 4.635716 2.819662 3.124353 3.835516 30 H 5.218564 4.117036 3.497017 3.756704 4.340000 31 H 3.664876 3.553161 2.129462 2.472955 2.464763 26 27 28 29 30 26 H 0.000000 27 C 2.833338 0.000000 28 H 3.155838 1.097056 0.000000 29 H 2.676386 1.096512 1.765832 0.000000 30 H 3.847333 1.094525 1.773443 1.773082 0.000000 31 H 3.062112 2.136557 2.465790 3.066488 2.493956 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 1.309321 -0.636235 -0.051061 2 7 0 -0.000491 -0.000535 -0.223970 3 6 0 -0.103692 1.451874 -0.055726 4 6 0 -0.674478 1.918286 1.301616 5 1 0 -0.656634 3.013104 1.370010 6 1 0 -1.716545 1.601370 1.428961 7 1 0 -0.093790 1.516994 2.138174 8 6 0 -0.878040 2.100551 -1.219022 9 1 0 -1.927745 1.782554 -1.232410 10 1 0 -0.869625 3.194075 -1.132471 11 1 0 -0.429803 1.822027 -2.177968 12 1 0 0.922679 1.831999 -0.116042 13 6 0 -1.205963 -0.815767 -0.046916 14 6 0 -1.314190 -1.544730 1.310978 15 1 0 -1.248032 -0.841763 2.147359 16 1 0 -2.271680 -2.074796 1.387266 17 1 0 -0.519371 -2.290553 1.431118 18 6 0 -1.390624 -1.809336 -1.209679 19 1 0 -1.387526 -1.280081 -2.167852 20 1 0 -0.587037 -2.555706 -1.234220 21 1 0 -2.338430 -2.353101 -1.112656 22 1 0 -2.048348 -0.116206 -0.098816 23 6 0 2.255228 -0.305997 -1.221599 24 1 0 3.200287 -0.854983 -1.127476 25 1 0 1.789058 -0.572474 -2.175434 26 1 0 2.500447 0.762635 -1.253081 27 6 0 2.002690 -0.358343 1.301024 28 1 0 2.938154 -0.926447 1.376506 29 1 0 2.257279 0.702461 1.411556 30 1 0 1.364242 -0.643304 2.143144 31 1 0 1.124345 -1.715881 -0.095571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1629588 1.1625217 0.9333172 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8583546621 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.925030 0.000689 -0.002137 0.379887 Ang= 44.65 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351265981 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 -0.000084614 -0.000131752 0.000009786 2 7 -0.000025145 0.000376089 -0.000325876 3 6 0.000120928 0.000187604 0.000035961 4 6 0.000001179 0.000033906 -0.000044221 5 1 -0.000039548 -0.000007858 -0.000002272 6 1 0.000097266 -0.000123285 0.000044865 7 1 0.000031236 -0.000002293 0.000090350 8 6 0.000017766 -0.000068832 0.000034832 9 1 -0.000002790 0.000014673 -0.000048818 10 1 0.000001863 0.000027847 0.000025107 11 1 0.000050002 -0.000044378 -0.000004412 12 1 -0.000021328 -0.000077970 0.000002386 13 6 -0.000279951 -0.000165876 0.000104576 14 6 0.000232900 0.000080743 -0.000074229 15 1 -0.000056292 -0.000044808 0.000007395 16 1 0.000042863 -0.000055603 0.000013007 17 1 -0.000000985 0.000029087 0.000048985 18 6 -0.000028786 0.000076310 -0.000138989 19 1 -0.000026449 -0.000037015 -0.000002970 20 1 0.000034926 -0.000053639 0.000143423 21 1 0.000025763 0.000023303 -0.000027510 22 1 -0.000119734 -0.000022332 0.000014774 23 6 -0.000111915 -0.000063626 0.000043812 24 1 0.000031306 0.000033432 -0.000025039 25 1 0.000009702 -0.000039458 -0.000033786 26 1 -0.000041666 -0.000010564 0.000003445 27 6 0.000004080 0.000038380 -0.000028410 28 1 -0.000009520 0.000052091 0.000032722 29 1 -0.000040875 0.000034301 0.000100267 30 1 0.000040530 -0.000019594 0.000009677 31 1 0.000147289 -0.000038882 -0.000008837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376089 RMS 0.000088148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298410 RMS 0.000061345 Search for a local minimum. Step number 32 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 DE= 2.12D-05 DEPred=-2.55D-06 R=-8.30D+00 Trust test=-8.30D+00 RLast= 2.48D-02 DXMaxT set to 1.88D-01 ITU= -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00214 0.00256 0.00293 0.00351 0.00411 Eigenvalues --- 0.00562 0.00953 0.01204 0.01618 0.01786 Eigenvalues --- 0.03621 0.04422 0.04654 0.04872 0.05137 Eigenvalues --- 0.05157 0.05306 0.05353 0.05406 0.05455 Eigenvalues --- 0.05464 0.05472 0.05491 0.05542 0.05623 Eigenvalues --- 0.05664 0.06054 0.06113 0.06186 0.06373 Eigenvalues --- 0.06741 0.13449 0.14311 0.14613 0.15355 Eigenvalues --- 0.15619 0.15675 0.15927 0.15990 0.16007 Eigenvalues --- 0.16054 0.16101 0.16139 0.16248 0.16256 Eigenvalues --- 0.16412 0.16729 0.17039 0.17411 0.18350 Eigenvalues --- 0.19243 0.20273 0.21142 0.21387 0.25006 Eigenvalues --- 0.27163 0.27650 0.28083 0.28192 0.28627 Eigenvalues --- 0.29560 0.30277 0.31444 0.31912 0.32039 Eigenvalues --- 0.32075 0.32103 0.32143 0.32171 0.32186 Eigenvalues --- 0.32244 0.32306 0.32386 0.32420 0.32445 Eigenvalues --- 0.32539 0.32581 0.32705 0.32751 0.32858 Eigenvalues --- 0.33395 0.34147 0.34811 0.36722 0.42807 Eigenvalues --- 0.48880 0.54610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.32476367D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37019 0.27810 0.29218 -0.04832 0.10786 Iteration 1 RMS(Cart)= 0.00304928 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77064 -0.00004 0.00044 -0.00016 0.00028 2.77092 R2 2.91162 -0.00007 -0.00028 0.00010 -0.00018 2.91144 R3 2.91907 -0.00013 -0.00017 0.00011 -0.00006 2.91901 R4 2.07167 -0.00015 -0.00016 0.00008 -0.00008 2.07159 R5 2.76988 0.00030 0.00073 -0.00007 0.00066 2.77054 R6 2.77031 0.00010 0.00064 -0.00027 0.00037 2.77068 R7 2.91882 0.00013 -0.00009 0.00016 0.00007 2.91890 R8 2.91144 -0.00002 -0.00011 -0.00005 -0.00015 2.91129 R9 2.07145 0.00002 0.00007 -0.00013 -0.00006 2.07138 R10 2.07321 -0.00004 -0.00005 -0.00004 -0.00009 2.07312 R11 2.07229 -0.00006 -0.00008 0.00001 -0.00007 2.07223 R12 2.06842 -0.00004 -0.00001 -0.00015 -0.00016 2.06826 R13 2.07283 -0.00003 -0.00003 -0.00004 -0.00007 2.07277 R14 2.07298 0.00000 0.00000 0.00001 0.00001 2.07299 R15 2.06843 -0.00003 -0.00002 -0.00004 -0.00006 2.06837 R16 2.91960 -0.00018 -0.00030 -0.00005 -0.00035 2.91925 R17 2.91122 0.00001 -0.00018 0.00020 0.00002 2.91124 R18 2.07155 -0.00005 0.00001 -0.00010 -0.00009 2.07146 R19 2.06843 0.00003 -0.00009 -0.00002 -0.00011 2.06831 R20 2.07317 -0.00004 -0.00002 -0.00004 -0.00006 2.07312 R21 2.07218 -0.00004 -0.00012 0.00010 -0.00002 2.07216 R22 2.06855 -0.00004 -0.00009 0.00000 -0.00008 2.06847 R23 2.07304 -0.00014 -0.00008 -0.00013 -0.00021 2.07283 R24 2.07305 -0.00002 -0.00002 -0.00002 -0.00003 2.07301 R25 2.07301 0.00000 -0.00003 0.00000 -0.00003 2.07298 R26 2.06847 -0.00003 -0.00003 -0.00003 -0.00006 2.06841 R27 2.07276 -0.00003 0.00001 -0.00007 -0.00007 2.07270 R28 2.07314 -0.00003 0.00001 -0.00005 -0.00005 2.07309 R29 2.07211 -0.00004 0.00004 -0.00013 -0.00009 2.07202 R30 2.06835 -0.00002 -0.00007 -0.00003 -0.00011 2.06825 A1 1.94543 0.00007 -0.00079 0.00052 -0.00027 1.94515 A2 2.01112 -0.00009 0.00090 -0.00019 0.00071 2.01182 A3 1.84572 0.00002 0.00012 -0.00014 -0.00001 1.84571 A4 1.92927 0.00001 0.00011 -0.00039 -0.00028 1.92899 A5 1.85858 -0.00003 -0.00017 -0.00020 -0.00037 1.85821 A6 1.86340 0.00002 -0.00024 0.00041 0.00017 1.86357 A7 2.07031 -0.00009 -0.00035 -0.00039 -0.00073 2.06958 A8 2.07060 -0.00007 -0.00074 0.00000 -0.00073 2.06987 A9 2.07062 0.00011 -0.00080 0.00020 -0.00059 2.07003 A10 2.01098 0.00007 0.00049 0.00070 0.00120 2.01217 A11 1.94542 0.00012 -0.00055 0.00023 -0.00032 1.94510 A12 1.84562 -0.00006 0.00007 -0.00012 -0.00004 1.84558 A13 1.92907 -0.00013 0.00009 -0.00052 -0.00043 1.92864 A14 1.86466 -0.00004 -0.00063 0.00017 -0.00046 1.86420 A15 1.85777 0.00004 0.00053 -0.00055 -0.00002 1.85775 A16 1.92849 -0.00002 -0.00021 -0.00029 -0.00049 1.92800 A17 1.94544 0.00018 0.00026 0.00030 0.00056 1.94600 A18 1.94430 0.00008 0.00037 0.00015 0.00051 1.94481 A19 1.87194 -0.00010 -0.00001 -0.00034 -0.00035 1.87159 A20 1.88555 -0.00006 -0.00029 -0.00006 -0.00036 1.88520 A21 1.88539 -0.00010 -0.00015 0.00023 0.00008 1.88547 A22 1.94780 -0.00001 -0.00040 0.00030 -0.00010 1.94770 A23 1.93508 0.00003 0.00049 -0.00026 0.00023 1.93531 A24 1.92682 0.00001 0.00009 -0.00018 -0.00009 1.92672 A25 1.87266 -0.00001 0.00015 -0.00016 -0.00001 1.87265 A26 1.88329 0.00001 -0.00011 0.00011 0.00000 1.88329 A27 1.89615 -0.00003 -0.00023 0.00020 -0.00003 1.89612 A28 2.01101 -0.00006 0.00039 0.00038 0.00077 2.01178 A29 1.94557 -0.00003 -0.00021 -0.00031 -0.00052 1.94505 A30 1.84553 0.00005 -0.00009 0.00023 0.00015 1.84568 A31 1.92909 0.00008 -0.00007 0.00001 -0.00006 1.92903 A32 1.86385 -0.00004 -0.00003 -0.00010 -0.00013 1.86373 A33 1.85848 0.00000 -0.00001 -0.00025 -0.00027 1.85821 A34 1.94371 0.00010 0.00026 0.00030 0.00056 1.94427 A35 1.92861 0.00000 -0.00025 0.00004 -0.00021 1.92839 A36 1.94597 -0.00001 -0.00001 0.00003 0.00002 1.94599 A37 1.88591 -0.00006 -0.00021 -0.00017 -0.00038 1.88553 A38 1.88524 -0.00004 0.00020 -0.00020 0.00000 1.88524 A39 1.87168 -0.00001 0.00000 -0.00002 -0.00001 1.87167 A40 1.92678 -0.00002 0.00002 -0.00011 -0.00009 1.92669 A41 1.94752 -0.00008 0.00012 -0.00014 -0.00003 1.94750 A42 1.93531 0.00006 0.00010 0.00008 0.00018 1.93549 A43 1.88316 0.00005 -0.00010 0.00018 0.00008 1.88324 A44 1.89603 -0.00001 -0.00005 0.00004 -0.00001 1.89602 A45 1.87300 0.00001 -0.00010 -0.00004 -0.00015 1.87286 A46 1.93526 0.00009 0.00034 -0.00021 0.00013 1.93539 A47 1.92664 0.00004 -0.00032 0.00045 0.00013 1.92677 A48 1.94752 -0.00005 -0.00012 0.00021 0.00009 1.94761 A49 1.89635 -0.00006 -0.00006 -0.00018 -0.00024 1.89611 A50 1.87280 -0.00002 0.00020 -0.00027 -0.00007 1.87273 A51 1.88324 0.00000 -0.00003 -0.00003 -0.00006 1.88318 A52 1.92817 -0.00006 -0.00019 -0.00004 -0.00022 1.92795 A53 1.94603 -0.00003 0.00038 -0.00032 0.00006 1.94609 A54 1.94420 0.00003 0.00013 0.00023 0.00036 1.94456 A55 1.87137 0.00007 -0.00003 0.00015 0.00012 1.87148 A56 1.88560 0.00002 -0.00025 0.00009 -0.00016 1.88544 A57 1.88572 -0.00003 -0.00006 -0.00010 -0.00017 1.88556 D1 -1.25047 0.00002 -0.00220 0.00192 -0.00027 -1.25074 D2 2.29374 0.00009 0.00294 0.00236 0.00530 2.29905 D3 0.96634 0.00003 -0.00198 0.00167 -0.00030 0.96604 D4 -1.77263 0.00010 0.00316 0.00211 0.00527 -1.76735 D5 3.01988 0.00001 -0.00168 0.00198 0.00030 3.02018 D6 0.28091 0.00008 0.00346 0.00242 0.00588 0.28679 D7 -3.05567 -0.00003 0.00001 0.00101 0.00102 -3.05465 D8 -0.95318 -0.00002 -0.00006 0.00094 0.00088 -0.95230 D9 1.14086 -0.00003 -0.00038 0.00135 0.00096 1.14182 D10 0.96690 0.00002 -0.00066 0.00117 0.00051 0.96741 D11 3.06938 0.00004 -0.00072 0.00110 0.00038 3.06976 D12 -1.11976 0.00003 -0.00105 0.00151 0.00046 -1.11930 D13 -1.05076 0.00001 -0.00034 0.00100 0.00066 -1.05011 D14 1.05173 0.00002 -0.00040 0.00093 0.00052 1.05225 D15 -3.13742 0.00001 -0.00073 0.00133 0.00060 -3.13681 D16 3.07042 -0.00002 0.00145 -0.00110 0.00035 3.07077 D17 -1.13360 0.00002 0.00153 -0.00115 0.00038 -1.13322 D18 0.97456 -0.00002 0.00180 -0.00134 0.00046 0.97502 D19 -0.98780 0.00001 0.00121 -0.00089 0.00032 -0.98748 D20 1.09137 0.00005 0.00129 -0.00094 0.00035 1.09172 D21 -3.08366 0.00001 0.00156 -0.00113 0.00043 -3.08323 D22 1.02684 0.00000 0.00093 -0.00110 -0.00017 1.02668 D23 3.10601 0.00004 0.00102 -0.00115 -0.00013 3.10588 D24 -1.06902 -0.00001 0.00129 -0.00134 -0.00005 -1.06907 D25 -1.76508 0.00005 -0.00020 0.00120 0.00101 -1.76408 D26 2.30169 0.00007 -0.00026 0.00114 0.00088 2.30257 D27 0.28987 0.00000 -0.00065 0.00173 0.00108 0.29095 D28 0.97388 -0.00006 -0.00532 0.00072 -0.00461 0.96927 D29 -1.24253 -0.00004 -0.00538 0.00065 -0.00473 -1.24726 D30 3.02883 -0.00011 -0.00577 0.00125 -0.00453 3.02430 D31 0.96844 -0.00004 -0.00038 -0.00082 -0.00120 0.96723 D32 -1.24815 -0.00008 -0.00042 -0.00089 -0.00131 -1.24946 D33 3.02235 -0.00009 -0.00026 -0.00056 -0.00082 3.02153 D34 -1.77046 0.00008 0.00465 -0.00024 0.00441 -1.76605 D35 2.29614 0.00004 0.00461 -0.00031 0.00430 2.30044 D36 0.28345 0.00002 0.00477 0.00002 0.00479 0.28824 D37 3.07721 -0.00008 -0.00072 -0.00155 -0.00227 3.07495 D38 -1.12626 -0.00010 -0.00070 -0.00197 -0.00267 -1.12894 D39 0.98113 -0.00005 -0.00046 -0.00137 -0.00183 0.97930 D40 -0.98130 0.00003 -0.00100 -0.00110 -0.00210 -0.98340 D41 1.09841 0.00001 -0.00098 -0.00153 -0.00250 1.09590 D42 -3.07739 0.00006 -0.00073 -0.00093 -0.00166 -3.07905 D43 1.03298 -0.00002 -0.00067 -0.00192 -0.00260 1.03039 D44 3.11269 -0.00004 -0.00065 -0.00235 -0.00300 3.10969 D45 -1.06310 0.00001 -0.00041 -0.00175 -0.00216 -1.06526 D46 1.14678 0.00000 -0.00309 0.00002 -0.00307 1.14371 D47 -3.04986 0.00000 -0.00284 -0.00016 -0.00300 -3.05286 D48 -0.94762 -0.00001 -0.00275 -0.00020 -0.00295 -0.95058 D49 -1.11348 -0.00009 -0.00338 -0.00069 -0.00407 -1.11755 D50 0.97306 -0.00008 -0.00313 -0.00086 -0.00399 0.96907 D51 3.07530 -0.00009 -0.00304 -0.00091 -0.00395 3.07135 D52 -3.13208 0.00001 -0.00298 -0.00032 -0.00330 -3.13537 D53 -1.04553 0.00001 -0.00273 -0.00050 -0.00322 -1.04876 D54 1.05670 0.00000 -0.00264 -0.00054 -0.00318 1.05352 D55 0.97924 -0.00001 -0.00286 0.00245 -0.00041 0.97882 D56 3.07545 -0.00001 -0.00312 0.00245 -0.00067 3.07478 D57 -1.12793 -0.00003 -0.00329 0.00247 -0.00081 -1.12874 D58 -3.07903 -0.00003 -0.00289 0.00234 -0.00055 -3.07958 D59 -0.98282 -0.00003 -0.00315 0.00235 -0.00080 -0.98362 D60 1.09699 -0.00004 -0.00332 0.00237 -0.00094 1.09604 D61 -1.06435 -0.00001 -0.00296 0.00200 -0.00096 -1.06531 D62 1.03186 -0.00001 -0.00322 0.00200 -0.00122 1.03065 D63 3.11167 -0.00002 -0.00338 0.00202 -0.00136 3.11031 D64 -0.95405 -0.00001 0.00091 0.00177 0.00268 -0.95137 D65 1.13999 -0.00001 0.00087 0.00183 0.00271 1.14269 D66 -3.05625 -0.00002 0.00089 0.00174 0.00263 -3.05362 D67 3.06870 0.00003 0.00061 0.00150 0.00211 3.07081 D68 -1.12045 0.00002 0.00058 0.00156 0.00214 -1.11832 D69 0.96650 0.00002 0.00059 0.00147 0.00206 0.96856 D70 1.05065 0.00004 0.00069 0.00175 0.00244 1.05309 D71 -3.13850 0.00003 0.00066 0.00181 0.00246 -3.13604 D72 -1.05155 0.00003 0.00067 0.00171 0.00238 -1.04916 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.010410 0.001800 NO RMS Displacement 0.003049 0.001200 NO Predicted change in Energy=-1.668595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297431 -0.168208 0.098243 2 7 0 0.141489 0.303738 1.415315 3 6 0 1.338010 -0.297093 2.012652 4 6 0 1.069524 -1.363057 3.097764 5 1 0 2.012220 -1.806985 3.440940 6 1 0 0.576888 -0.927816 3.975463 7 1 0 0.434300 -2.169282 2.717803 8 6 0 2.304848 0.779509 2.541383 9 1 0 1.867698 1.339260 3.377255 10 1 0 3.235244 0.325445 2.904091 11 1 0 2.549904 1.494158 1.749406 12 1 0 1.857592 -0.804415 1.191583 13 6 0 -0.844404 0.932549 2.299789 14 6 0 -2.099018 0.082298 2.598820 15 1 0 -1.830379 -0.891310 3.020555 16 1 0 -2.748759 0.596295 3.317953 17 1 0 -2.691376 -0.092376 1.692729 18 6 0 -1.247436 2.329651 1.790872 19 1 0 -0.359937 2.954226 1.648146 20 1 0 -1.777247 2.272503 0.832114 21 1 0 -1.915784 2.827999 2.503859 22 1 0 -0.330971 1.086329 3.255992 23 6 0 0.653454 0.308024 -1.016513 24 1 0 0.270113 0.025576 -2.004755 25 1 0 0.765944 1.396265 -0.982861 26 1 0 1.650566 -0.137261 -0.913990 27 6 0 -0.539490 -1.689959 -0.009887 28 1 0 -0.932475 -1.946292 -1.001519 29 1 0 0.389811 -2.255485 0.127279 30 1 0 -1.259385 -2.034305 0.739138 31 1 0 -1.261698 0.319448 -0.086462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466309 0.000000 3 C 2.521159 1.466108 0.000000 4 C 3.506188 2.543637 1.544614 0.000000 5 H 4.381061 3.472455 2.185026 1.097049 0.000000 6 H 4.046513 2.874135 2.197667 1.096577 1.766021 7 H 3.376658 2.810345 2.195227 1.094476 1.773138 8 C 3.693096 2.484856 1.540586 2.534991 2.754049 9 H 4.208581 2.810926 2.195532 2.831557 3.150206 10 H 4.538311 3.433401 2.186713 2.752979 2.516198 11 H 3.687427 2.707245 2.178662 3.489022 3.748058 12 H 2.498855 2.055011 1.096128 2.136974 2.467522 13 C 2.521438 1.466179 2.521389 3.093492 4.119172 14 C 3.092144 2.543539 3.507235 3.518190 4.602265 15 H 3.378270 2.809484 3.377522 2.939038 3.972500 16 H 4.118253 3.472629 4.382195 4.297305 5.334585 17 H 2.877344 2.873846 4.047248 4.211072 5.302824 18 C 3.163353 2.484850 3.692358 4.551084 5.519043 19 H 3.486502 2.707530 3.686050 4.773226 5.613410 20 H 2.947115 2.810285 4.207294 5.143401 6.148842 21 H 4.169329 3.433539 4.538134 5.179743 6.147391 22 H 3.397994 2.055179 2.499050 2.825937 3.727737 23 C 1.540669 2.485139 3.163958 4.460146 5.117460 24 H 2.186838 3.433773 4.169422 5.348183 6.004066 25 H 2.178790 2.708285 3.488241 4.935334 5.602146 26 H 2.195511 2.810242 2.947622 4.234898 4.678054 27 C 1.544672 2.543573 3.091237 3.514724 4.293381 28 H 2.185027 3.472337 4.118275 4.599161 5.331611 29 H 2.197696 2.875817 2.879064 3.175251 3.716680 30 H 2.195090 2.808222 3.374345 3.381938 4.249095 31 H 1.096237 2.055363 3.397777 4.290072 5.261447 6 7 8 9 10 6 H 0.000000 7 H 1.772929 0.000000 8 C 2.820884 3.496490 0.000000 9 H 2.676504 3.846995 1.096860 0.000000 10 H 3.128155 3.755483 1.096981 1.766886 0.000000 11 H 3.835893 4.339858 1.094533 1.771804 1.780135 12 H 3.066825 2.493585 2.128571 3.061471 2.471274 13 C 2.879047 3.381002 3.162212 2.946497 4.168608 14 C 3.174264 3.391382 4.459085 4.233291 5.348520 15 H 2.590004 2.617946 4.485683 4.333412 5.211007 16 H 3.716875 4.259162 5.116207 4.676236 6.004409 17 H 4.073129 3.890265 5.142242 5.066790 6.063563 18 C 4.325700 4.891608 3.947776 3.633393 5.034930 19 H 4.622152 5.293893 3.553638 3.249660 4.627441 20 H 5.066027 5.308127 4.670560 4.542500 5.762741 21 H 4.741854 5.526435 4.691637 4.158594 5.740736 22 H 2.323494 3.387372 2.748154 2.216490 3.663424 23 C 5.143247 4.486668 3.950700 4.673653 4.694367 24 H 6.063503 5.210270 5.037453 5.765767 5.742708 25 H 5.479240 5.149566 3.894729 4.497524 4.727843 26 H 5.067989 4.335704 3.634303 4.543351 4.159693 27 C 4.208346 2.935695 4.549452 5.142319 5.177039 28 H 5.299606 3.968772 5.519276 6.148941 6.146907 29 H 4.075073 2.592339 4.325096 5.066427 4.740082 30 H 3.882012 2.608046 4.885632 5.302758 5.518798 31 H 4.629827 4.115104 4.453928 4.778124 5.400549 11 12 13 14 15 11 H 0.000000 12 H 2.464529 0.000000 13 C 3.484201 3.397933 0.000000 14 C 4.932274 4.292009 1.544798 0.000000 15 H 5.147151 4.117502 2.195020 1.094505 0.000000 16 H 5.598421 5.263260 2.185473 1.097045 1.773369 17 H 5.476433 4.631550 2.197793 1.096539 1.772775 18 C 3.888388 4.452271 1.540560 2.535461 3.496646 19 H 3.257180 4.387854 2.178652 3.489434 4.339799 20 H 4.491267 4.775845 2.195391 2.832275 3.847312 21 H 4.721303 5.399525 2.186831 2.753446 3.755999 22 H 3.276518 3.553380 1.096169 2.136807 2.492933 23 C 3.557211 2.750120 3.692082 4.549471 4.889351 24 H 4.631189 3.664090 4.538044 5.177731 5.523267 25 H 3.264565 3.280686 3.685654 4.771054 5.291619 26 H 3.250233 2.218421 4.206869 5.142706 5.307185 27 C 4.772638 2.823777 3.507866 3.518292 3.389367 28 H 5.615270 3.728009 4.381109 4.294001 4.253974 29 H 4.621377 2.322224 4.050512 4.215212 3.893746 30 H 5.289743 3.381254 3.377878 2.939967 2.614829 31 H 4.390748 3.553370 2.498844 2.822780 3.382734 16 17 18 19 20 16 H 0.000000 17 H 1.766045 0.000000 18 C 2.755080 2.821490 0.000000 19 H 3.748941 3.836584 1.094586 0.000000 20 H 3.151651 2.677488 1.096897 1.771841 0.000000 21 H 2.517359 3.128588 1.096991 1.780123 1.767059 22 H 2.467725 3.066699 2.128928 2.464761 3.061683 23 C 5.517767 4.322986 3.947376 3.889699 3.631103 24 H 6.145773 4.738746 4.692387 4.724155 4.157906 25 H 5.611603 4.618213 3.552254 3.258382 3.244957 26 H 6.148293 5.064530 4.669085 4.490429 4.539355 27 C 4.602429 3.175183 4.461075 4.934548 4.235813 28 H 5.331180 3.713450 5.116673 5.600322 4.676973 29 H 5.306945 4.077179 5.145055 5.478708 5.069083 30 H 3.973484 2.594421 4.488919 5.149829 4.338826 31 H 3.725324 2.319289 2.750546 3.280868 2.219008 21 22 23 24 25 21 H 0.000000 22 H 2.471993 0.000000 23 C 5.034310 4.452994 0.000000 24 H 5.741020 5.400182 1.096973 0.000000 25 H 4.625878 4.389438 1.094557 1.780141 0.000000 26 H 5.761364 4.776235 1.096823 1.766900 1.771723 27 C 5.350238 4.291529 2.535419 2.752820 3.489358 28 H 6.004034 5.261654 2.756327 2.518127 3.749355 29 H 6.066770 4.634231 2.819458 3.124602 3.835253 30 H 5.214124 4.115199 3.496823 3.756517 4.340051 31 H 3.664754 3.553359 2.129068 2.472377 2.464629 26 27 28 29 30 26 H 0.000000 27 C 2.832776 0.000000 28 H 3.154736 1.097032 0.000000 29 H 2.675933 1.096464 1.765849 0.000000 30 H 3.847002 1.094469 1.773275 1.772890 0.000000 31 H 3.061807 2.136625 2.465622 3.066503 2.494348 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 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 1.399967 -0.398707 -0.051445 2 7 0 -0.000248 -0.000435 -0.227058 3 6 0 -0.354739 1.411609 -0.054019 4 6 0 -1.000718 1.768249 1.302945 5 1 0 -1.170756 2.849682 1.374406 6 1 0 -1.973604 1.277555 1.426199 7 1 0 -0.362344 1.469932 2.140419 8 6 0 -1.227545 1.919886 -1.217320 9 1 0 -2.204664 1.421916 -1.236402 10 1 0 -1.412337 2.997312 -1.125813 11 1 0 -0.734181 1.729721 -2.175668 12 1 0 0.590041 1.964515 -0.110429 13 6 0 -1.045412 -1.013336 -0.050009 14 6 0 -1.026610 -1.749842 1.307786 15 1 0 -1.084232 -1.046515 2.144417 16 1 0 -1.877772 -2.437837 1.383263 17 1 0 -0.114667 -2.346632 1.428616 18 6 0 -1.052930 -2.024023 -1.212669 19 1 0 -1.138780 -1.502229 -2.171043 20 1 0 -0.132648 -2.620491 -1.234768 21 1 0 -1.892835 -2.723275 -1.117816 22 1 0 -1.996854 -0.471554 -0.103082 23 6 0 2.276891 0.095891 -1.217651 24 1 0 3.302748 -0.280897 -1.122801 25 1 0 1.866617 -0.243408 -2.174002 26 1 0 2.332806 1.190963 -1.244352 27 6 0 2.031177 -0.009642 1.303625 28 1 0 3.051159 -0.406309 1.379586 29 1 0 2.096612 1.078793 1.418776 30 1 0 1.450653 -0.404885 2.143051 31 1 0 1.406280 -1.493822 -0.100611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1628035 1.1627794 0.9332118 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8572352829 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996179 -0.000829 0.000828 -0.087322 Ang= -10.02 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351336536 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -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 0.000037271 0.000082509 0.000140691 2 7 0.000054598 -0.000150759 0.000004236 3 6 0.000005421 0.000066810 0.000066079 4 6 0.000019784 0.000038571 -0.000113272 5 1 -0.000005437 -0.000006518 -0.000010794 6 1 -0.000007643 0.000019987 0.000025678 7 1 0.000053469 0.000011494 0.000062687 8 6 -0.000012117 0.000002989 -0.000005172 9 1 0.000062641 -0.000066251 -0.000020082 10 1 0.000010258 0.000011575 -0.000008184 11 1 0.000002745 -0.000002176 0.000012595 12 1 -0.000035241 -0.000059329 0.000022072 13 6 -0.000064672 -0.000133219 -0.000019042 14 6 0.000044267 0.000018568 -0.000011386 15 1 -0.000041853 0.000119837 0.000015764 16 1 0.000034372 -0.000008740 0.000002969 17 1 0.000019330 -0.000032321 0.000010035 18 6 0.000009136 -0.000053728 0.000039952 19 1 -0.000037826 -0.000011344 -0.000007601 20 1 0.000029119 -0.000013365 0.000021545 21 1 -0.000018671 0.000064304 -0.000023830 22 1 -0.000060492 0.000082147 -0.000025994 23 6 -0.000073643 -0.000039744 0.000031253 24 1 0.000013803 0.000044981 -0.000021175 25 1 -0.000044354 0.000004727 -0.000006850 26 1 0.000005703 0.000011995 0.000036680 27 6 -0.000014542 0.000107820 -0.000087913 28 1 -0.000025513 -0.000026905 0.000019678 29 1 0.000030119 -0.000111492 -0.000021139 30 1 -0.000008873 0.000008982 -0.000054707 31 1 0.000018839 0.000018597 -0.000074774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150759 RMS 0.000049359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203099 RMS 0.000054535 Search for a local minimum. Step number 33 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 DE= -7.06D-05 DEPred=-1.67D-06 R= 4.23D+01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 3.1534D-01 6.3776D-02 Trust test= 4.23D+01 RLast= 2.13D-02 DXMaxT set to 1.88D-01 ITU= 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00242 0.00265 0.00301 0.00394 0.00436 Eigenvalues --- 0.00581 0.00818 0.01459 0.01802 0.02370 Eigenvalues --- 0.03848 0.04605 0.04739 0.04870 0.05145 Eigenvalues --- 0.05207 0.05285 0.05354 0.05390 0.05450 Eigenvalues --- 0.05470 0.05499 0.05515 0.05583 0.05601 Eigenvalues --- 0.05809 0.05962 0.06212 0.06294 0.06601 Eigenvalues --- 0.07084 0.13659 0.14422 0.15041 0.15535 Eigenvalues --- 0.15627 0.15758 0.15930 0.16003 0.16020 Eigenvalues --- 0.16077 0.16123 0.16194 0.16323 0.16441 Eigenvalues --- 0.16726 0.16854 0.17126 0.17512 0.17615 Eigenvalues --- 0.19459 0.20349 0.21723 0.24120 0.25224 Eigenvalues --- 0.27373 0.27572 0.27911 0.28511 0.28939 Eigenvalues --- 0.29593 0.30812 0.31486 0.31878 0.32077 Eigenvalues --- 0.32101 0.32107 0.32138 0.32176 0.32193 Eigenvalues --- 0.32261 0.32299 0.32389 0.32409 0.32486 Eigenvalues --- 0.32540 0.32670 0.32714 0.32904 0.33177 Eigenvalues --- 0.33469 0.34630 0.35618 0.41748 0.44494 Eigenvalues --- 0.48068 0.49889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-8.99196950D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81319 0.01915 0.22150 -0.33456 0.28072 Iteration 1 RMS(Cart)= 0.00186379 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77092 0.00002 -0.00013 0.00008 -0.00005 2.77087 R2 2.91144 -0.00008 0.00002 -0.00027 -0.00025 2.91119 R3 2.91901 0.00003 -0.00006 -0.00004 -0.00010 2.91891 R4 2.07159 0.00000 -0.00005 -0.00002 -0.00007 2.07152 R5 2.77054 0.00008 -0.00012 0.00021 0.00009 2.77064 R6 2.77068 0.00007 0.00001 0.00002 0.00002 2.77070 R7 2.91890 -0.00008 -0.00011 -0.00006 -0.00017 2.91873 R8 2.91129 0.00000 -0.00001 -0.00002 -0.00004 2.91125 R9 2.07138 -0.00001 -0.00001 0.00003 0.00001 2.07140 R10 2.07312 -0.00001 0.00001 -0.00005 -0.00004 2.07309 R11 2.07223 0.00003 0.00001 0.00000 0.00001 2.07224 R12 2.06826 -0.00006 0.00003 -0.00011 -0.00008 2.06818 R13 2.07277 -0.00007 0.00000 -0.00008 -0.00008 2.07269 R14 2.07299 0.00000 0.00001 0.00000 0.00001 2.07300 R15 2.06837 -0.00001 0.00001 -0.00003 -0.00002 2.06835 R16 2.91925 -0.00009 -0.00002 -0.00030 -0.00031 2.91893 R17 2.91124 -0.00002 0.00000 -0.00007 -0.00007 2.91117 R18 2.07146 -0.00004 0.00004 -0.00004 0.00000 2.07146 R19 2.06831 -0.00011 -0.00005 -0.00007 -0.00013 2.06819 R20 2.07312 -0.00002 0.00001 -0.00007 -0.00006 2.07306 R21 2.07216 -0.00001 -0.00006 0.00009 0.00004 2.07220 R22 2.06847 -0.00004 0.00000 -0.00009 -0.00008 2.06838 R23 2.07283 -0.00003 -0.00002 -0.00009 -0.00011 2.07272 R24 2.07301 0.00003 0.00000 -0.00001 -0.00001 2.07301 R25 2.07298 0.00000 -0.00001 0.00002 0.00002 2.07299 R26 2.06841 0.00000 0.00002 -0.00006 -0.00003 2.06838 R27 2.07270 0.00001 0.00000 0.00000 0.00000 2.07270 R28 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 R29 2.07202 0.00008 0.00003 0.00002 0.00005 2.07206 R30 2.06825 -0.00004 0.00001 -0.00004 -0.00002 2.06822 A1 1.94515 -0.00015 -0.00009 -0.00011 -0.00020 1.94496 A2 2.01182 0.00020 -0.00002 0.00026 0.00024 2.01207 A3 1.84571 0.00000 0.00006 0.00021 0.00026 1.84597 A4 1.92899 -0.00001 0.00019 -0.00006 0.00012 1.92912 A5 1.85821 0.00000 -0.00005 -0.00026 -0.00031 1.85790 A6 1.86357 -0.00005 -0.00010 -0.00006 -0.00016 1.86341 A7 2.06958 0.00006 0.00037 -0.00014 0.00023 2.06980 A8 2.06987 -0.00019 0.00014 -0.00030 -0.00016 2.06971 A9 2.07003 0.00016 0.00024 0.00005 0.00029 2.07033 A10 2.01217 0.00007 -0.00017 0.00024 0.00007 2.01225 A11 1.94510 0.00006 0.00013 -0.00001 0.00012 1.94522 A12 1.84558 -0.00005 -0.00007 0.00019 0.00013 1.84571 A13 1.92864 -0.00010 0.00023 -0.00022 0.00001 1.92865 A14 1.86420 0.00001 -0.00025 -0.00017 -0.00042 1.86378 A15 1.85775 0.00001 0.00010 -0.00004 0.00006 1.85782 A16 1.92800 -0.00002 0.00012 -0.00007 0.00005 1.92805 A17 1.94600 -0.00002 -0.00006 0.00011 0.00005 1.94605 A18 1.94481 0.00008 -0.00007 0.00011 0.00004 1.94485 A19 1.87159 0.00001 0.00008 -0.00009 -0.00001 1.87157 A20 1.88520 -0.00004 -0.00001 -0.00012 -0.00014 1.88506 A21 1.88547 -0.00002 -0.00005 0.00005 0.00000 1.88547 A22 1.94770 0.00002 0.00006 -0.00017 -0.00010 1.94760 A23 1.93531 0.00001 0.00005 0.00022 0.00027 1.93558 A24 1.92672 0.00001 -0.00006 0.00008 0.00001 1.92674 A25 1.87265 -0.00003 -0.00006 0.00002 -0.00004 1.87261 A26 1.88329 0.00000 0.00003 -0.00005 -0.00002 1.88328 A27 1.89612 -0.00001 -0.00003 -0.00011 -0.00013 1.89598 A28 2.01178 0.00010 -0.00019 0.00015 -0.00004 2.01175 A29 1.94505 -0.00010 0.00025 -0.00027 -0.00002 1.94503 A30 1.84568 0.00004 0.00002 0.00014 0.00016 1.84584 A31 1.92903 -0.00002 -0.00001 0.00007 0.00006 1.92909 A32 1.86373 -0.00003 -0.00011 0.00009 -0.00002 1.86371 A33 1.85821 0.00001 0.00004 -0.00019 -0.00015 1.85807 A34 1.94427 0.00001 -0.00012 0.00017 0.00004 1.94431 A35 1.92839 -0.00003 0.00008 -0.00012 -0.00004 1.92835 A36 1.94599 0.00003 0.00001 0.00002 0.00002 1.94601 A37 1.88553 -0.00002 -0.00001 -0.00019 -0.00020 1.88533 A38 1.88524 -0.00001 0.00000 0.00003 0.00003 1.88527 A39 1.87167 0.00002 0.00005 0.00009 0.00014 1.87181 A40 1.92669 0.00001 0.00015 -0.00018 -0.00003 1.92666 A41 1.94750 -0.00005 -0.00006 0.00002 -0.00004 1.94746 A42 1.93549 0.00010 0.00008 0.00031 0.00039 1.93589 A43 1.88324 0.00000 -0.00003 -0.00013 -0.00017 1.88307 A44 1.89602 -0.00004 -0.00012 0.00002 -0.00010 1.89592 A45 1.87286 -0.00002 -0.00003 -0.00004 -0.00008 1.87278 A46 1.93539 0.00007 0.00018 0.00016 0.00034 1.93573 A47 1.92677 -0.00005 -0.00010 -0.00012 -0.00023 1.92655 A48 1.94761 -0.00003 -0.00010 -0.00004 -0.00014 1.94747 A49 1.89611 -0.00003 -0.00004 -0.00009 -0.00014 1.89597 A50 1.87273 0.00001 0.00007 0.00012 0.00020 1.87292 A51 1.88318 0.00003 0.00000 -0.00003 -0.00003 1.88315 A52 1.92795 0.00002 0.00000 0.00014 0.00013 1.92808 A53 1.94609 0.00012 0.00016 0.00018 0.00034 1.94643 A54 1.94456 -0.00001 -0.00005 -0.00018 -0.00022 1.94433 A55 1.87148 -0.00006 -0.00002 -0.00001 -0.00003 1.87145 A56 1.88544 -0.00004 -0.00009 -0.00010 -0.00019 1.88525 A57 1.88556 -0.00003 0.00000 -0.00004 -0.00004 1.88552 D1 -1.25074 0.00001 -0.00027 0.00011 -0.00016 -1.25091 D2 2.29905 -0.00011 -0.00231 0.00112 -0.00119 2.29786 D3 0.96604 0.00004 -0.00010 0.00014 0.00004 0.96608 D4 -1.76735 -0.00008 -0.00214 0.00115 -0.00099 -1.76834 D5 3.02018 0.00009 -0.00020 0.00035 0.00015 3.02033 D6 0.28679 -0.00003 -0.00224 0.00136 -0.00088 0.28591 D7 -3.05465 0.00008 0.00037 -0.00247 -0.00210 -3.05675 D8 -0.95230 0.00006 0.00037 -0.00257 -0.00220 -0.95450 D9 1.14182 0.00005 0.00022 -0.00271 -0.00248 1.13934 D10 0.96741 -0.00006 0.00031 -0.00268 -0.00237 0.96504 D11 3.06976 -0.00008 0.00031 -0.00278 -0.00246 3.06730 D12 -1.11930 -0.00010 0.00017 -0.00292 -0.00275 -1.12205 D13 -1.05011 0.00001 0.00036 -0.00243 -0.00207 -1.05217 D14 1.05225 -0.00001 0.00036 -0.00253 -0.00217 1.05008 D15 -3.13681 -0.00003 0.00022 -0.00267 -0.00245 -3.13926 D16 3.07077 0.00002 0.00046 0.00039 0.00085 3.07162 D17 -1.13322 0.00004 0.00053 0.00059 0.00112 -1.13210 D18 0.97502 0.00007 0.00061 0.00054 0.00115 0.97617 D19 -0.98748 -0.00002 0.00049 0.00040 0.00089 -0.98659 D20 1.09172 -0.00001 0.00056 0.00060 0.00116 1.09288 D21 -3.08323 0.00002 0.00064 0.00055 0.00118 -3.08204 D22 1.02668 -0.00006 0.00048 0.00002 0.00050 1.02718 D23 3.10588 -0.00005 0.00055 0.00022 0.00077 3.10664 D24 -1.06907 -0.00002 0.00062 0.00017 0.00079 -1.06828 D25 -1.76408 -0.00009 -0.00223 -0.00031 -0.00254 -1.76662 D26 2.30257 -0.00006 -0.00253 -0.00020 -0.00273 2.29984 D27 0.29095 -0.00007 -0.00268 -0.00026 -0.00294 0.28801 D28 0.96927 -0.00005 -0.00022 -0.00140 -0.00162 0.96765 D29 -1.24726 -0.00002 -0.00052 -0.00129 -0.00181 -1.24907 D30 3.02430 -0.00004 -0.00067 -0.00135 -0.00202 3.02228 D31 0.96723 0.00008 0.00184 -0.00095 0.00090 0.96813 D32 -1.24946 0.00010 0.00179 -0.00093 0.00086 -1.24861 D33 3.02153 0.00012 0.00161 -0.00065 0.00095 3.02248 D34 -1.76605 -0.00002 -0.00023 0.00011 -0.00011 -1.76616 D35 2.30044 0.00001 -0.00028 0.00013 -0.00015 2.30028 D36 0.28824 0.00003 -0.00046 0.00040 -0.00006 0.28819 D37 3.07495 -0.00002 0.00088 0.00004 0.00092 3.07587 D38 -1.12894 -0.00003 0.00101 -0.00004 0.00097 -1.12797 D39 0.97930 -0.00001 0.00086 0.00017 0.00103 0.98033 D40 -0.98340 0.00003 0.00112 0.00004 0.00116 -0.98225 D41 1.09590 0.00002 0.00126 -0.00005 0.00121 1.09711 D42 -3.07905 0.00004 0.00110 0.00017 0.00127 -3.07778 D43 1.03039 0.00000 0.00123 -0.00022 0.00101 1.03139 D44 3.10969 -0.00002 0.00136 -0.00031 0.00106 3.11075 D45 -1.06526 0.00000 0.00121 -0.00009 0.00112 -1.06414 D46 1.14371 0.00005 0.00053 -0.00003 0.00050 1.14421 D47 -3.05286 0.00004 0.00053 0.00003 0.00056 -3.05230 D48 -0.95058 0.00003 0.00049 0.00009 0.00058 -0.95000 D49 -1.11755 -0.00001 0.00046 -0.00017 0.00029 -1.11725 D50 0.96907 -0.00002 0.00047 -0.00011 0.00036 0.96943 D51 3.07135 -0.00003 0.00042 -0.00005 0.00037 3.07172 D52 -3.13537 0.00003 0.00058 0.00017 0.00075 -3.13463 D53 -1.04876 0.00002 0.00058 0.00023 0.00081 -1.04795 D54 1.05352 0.00001 0.00053 0.00029 0.00083 1.05435 D55 0.97882 0.00009 -0.00019 0.00095 0.00076 0.97958 D56 3.07478 0.00005 -0.00023 0.00074 0.00051 3.07529 D57 -1.12874 0.00007 -0.00011 0.00078 0.00067 -1.12807 D58 -3.07958 0.00002 0.00000 0.00076 0.00076 -3.07883 D59 -0.98362 -0.00002 -0.00004 0.00055 0.00051 -0.98311 D60 1.09604 0.00000 0.00008 0.00059 0.00067 1.09671 D61 -1.06531 0.00000 -0.00002 0.00062 0.00060 -1.06472 D62 1.03065 -0.00004 -0.00006 0.00041 0.00035 1.03100 D63 3.11031 -0.00002 0.00006 0.00045 0.00051 3.11082 D64 -0.95137 0.00003 -0.00008 -0.00128 -0.00136 -0.95273 D65 1.14269 0.00000 -0.00006 -0.00156 -0.00162 1.14107 D66 -3.05362 0.00000 -0.00008 -0.00140 -0.00148 -3.05510 D67 3.07081 -0.00001 -0.00003 -0.00132 -0.00135 3.06946 D68 -1.11832 -0.00004 0.00000 -0.00160 -0.00161 -1.11992 D69 0.96856 -0.00004 -0.00003 -0.00144 -0.00146 0.96709 D70 1.05309 0.00003 0.00009 -0.00136 -0.00127 1.05182 D71 -3.13604 0.00000 0.00011 -0.00164 -0.00153 -3.13756 D72 -1.04916 0.00001 0.00009 -0.00147 -0.00138 -1.05055 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006809 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-4.706241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297550 -0.168104 0.098382 2 7 0 0.141151 0.302885 1.415838 3 6 0 1.337742 -0.298005 2.013096 4 6 0 1.069454 -1.362181 3.099884 5 1 0 2.012158 -1.805634 3.443591 6 1 0 0.576975 -0.925587 3.977009 7 1 0 0.434231 -2.169020 2.721352 8 6 0 2.306026 0.778487 2.539340 9 1 0 1.870243 1.339489 3.375031 10 1 0 3.236656 0.324430 2.901471 11 1 0 2.550592 1.492043 1.746243 12 1 0 1.856182 -0.807271 1.192498 13 6 0 -0.844829 0.931963 2.300046 14 6 0 -2.099446 0.081965 2.598928 15 1 0 -1.831077 -0.891262 3.021541 16 1 0 -2.749480 0.596380 3.317449 17 1 0 -2.691318 -0.093368 1.692623 18 6 0 -1.247532 2.329020 1.790855 19 1 0 -0.360032 2.953839 1.649550 20 1 0 -1.775687 2.271895 0.831250 21 1 0 -1.917161 2.827319 2.502669 22 1 0 -0.331670 1.085958 3.256364 23 6 0 0.653302 0.309486 -1.015636 24 1 0 0.271629 0.026125 -2.004271 25 1 0 0.763474 1.397950 -0.982142 26 1 0 1.651228 -0.133657 -0.911758 27 6 0 -0.539437 -1.689719 -0.011303 28 1 0 -0.931452 -1.945346 -1.003504 29 1 0 0.389538 -2.255673 0.126502 30 1 0 -1.260288 -2.034459 0.736602 31 1 0 -1.261806 0.319481 -0.086342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466281 0.000000 3 C 2.521346 1.466157 0.000000 4 C 3.507639 2.543659 1.544525 0.000000 5 H 4.382542 3.472506 2.184970 1.097031 0.000000 6 H 4.047507 2.873792 2.197630 1.096584 1.766003 7 H 3.379221 2.810797 2.195143 1.094433 1.773001 8 C 3.692278 2.484982 1.540565 2.534912 2.753490 9 H 4.208158 2.811182 2.195408 2.831253 3.149070 10 H 4.537677 3.433617 2.186895 2.753324 2.516041 11 H 3.685573 2.707152 2.178644 3.488941 3.747742 12 H 2.498837 2.055155 1.096136 2.136584 2.467484 13 C 2.521306 1.466192 2.521662 3.093108 4.118799 14 C 3.092263 2.543380 3.507398 3.518301 4.602367 15 H 3.379278 2.809618 3.377918 2.939554 3.972991 16 H 4.118104 3.472464 4.382538 4.297388 5.334677 17 H 2.877031 2.873413 4.046962 4.211137 5.302870 18 C 3.162682 2.484813 3.692464 4.550488 5.518376 19 H 3.486625 2.708017 3.686339 4.772308 5.612348 20 H 2.945434 2.809450 4.206493 5.142765 6.148035 21 H 4.168488 3.433746 4.538912 5.179617 6.147286 22 H 3.398041 2.055309 2.499602 2.825070 3.726914 23 C 1.540535 2.484836 3.163972 4.461520 5.119074 24 H 2.186971 3.433769 4.169040 5.349423 6.005329 25 H 2.178493 2.708646 3.489628 4.937093 5.604398 26 H 2.195292 2.808666 2.946193 4.235682 4.679191 27 C 1.544620 2.543699 3.091741 3.517855 4.296553 28 H 2.185080 3.472497 4.118597 4.602336 5.334886 29 H 2.197913 2.875814 2.879373 3.178304 3.720014 30 H 2.194873 2.808660 3.375569 3.385965 4.253123 31 H 1.096199 2.055507 3.398026 4.291247 5.262640 6 7 8 9 10 6 H 0.000000 7 H 1.772900 0.000000 8 C 2.821413 3.496361 0.000000 9 H 2.676843 3.846955 1.096818 0.000000 10 H 3.129413 3.755439 1.096987 1.766831 0.000000 11 H 3.836198 4.339724 1.094522 1.771750 1.780044 12 H 3.066573 2.492729 2.128608 3.061410 2.471244 13 C 2.878233 3.380768 3.163653 2.948438 4.170052 14 C 3.174508 3.391378 4.460591 4.235816 5.350170 15 H 2.590909 2.618090 4.487337 4.336010 5.212892 16 H 3.717082 4.258964 5.118276 4.679462 6.006731 17 H 4.073419 3.890459 5.143005 5.068670 6.064383 18 C 4.324414 4.891473 3.948690 3.634461 5.035850 19 H 4.620064 5.293703 3.554117 3.249236 4.627879 20 H 5.065047 5.308290 4.669927 4.542357 5.762119 21 H 4.741170 5.526325 4.694077 4.161620 5.743285 22 H 2.321913 3.386403 2.750654 2.219636 3.665901 23 C 5.143708 4.489550 3.948330 4.671168 4.692299 24 H 6.064215 5.213120 5.034801 5.763453 5.739920 25 H 5.479670 5.152431 3.894103 4.495922 4.727740 26 H 5.067663 4.338579 3.629165 4.538137 4.155014 27 C 4.211521 2.940266 4.549119 5.142949 5.176865 28 H 5.302901 3.973622 5.518357 6.149082 6.146042 29 H 4.078071 2.596681 4.324446 5.066618 4.739564 30 H 3.886562 2.613185 4.886831 5.305192 5.520283 31 H 4.630565 4.117320 4.453574 4.778206 5.400298 11 12 13 14 15 11 H 0.000000 12 H 2.464891 0.000000 13 C 3.485580 3.398097 0.000000 14 C 4.933381 4.291361 1.544633 0.000000 15 H 5.148354 4.116835 2.194856 1.094439 0.000000 16 H 5.600148 5.262867 2.185273 1.097013 1.773162 17 H 5.476680 4.630285 2.197678 1.096559 1.772759 18 C 3.889507 4.452796 1.540523 2.535348 3.496474 19 H 3.258516 4.389356 2.178567 3.489203 4.339486 20 H 4.490219 4.775169 2.195285 2.832895 3.847857 21 H 4.723976 5.400454 2.187081 2.753082 3.755594 22 H 3.279147 3.553950 1.096171 2.136646 2.492542 23 C 3.553326 2.751349 3.691290 4.549116 4.890065 24 H 4.626980 3.663972 4.538080 5.178277 5.524650 25 H 3.262933 3.284216 3.684636 4.769925 5.291660 26 H 3.242950 2.218930 4.204942 5.141883 5.307660 27 C 4.770834 2.822559 3.508393 3.519346 3.391756 28 H 5.612609 3.726733 4.381764 4.295546 4.256924 29 H 4.619425 2.320615 4.050800 4.215742 3.895381 30 H 5.289461 3.380268 3.378850 2.941376 2.617946 31 H 4.389493 3.553428 2.498770 2.822893 3.383623 16 17 18 19 20 16 H 0.000000 17 H 1.766124 0.000000 18 C 2.754701 2.821724 0.000000 19 H 3.748195 3.836954 1.094542 0.000000 20 H 3.152271 2.678584 1.096838 1.771649 0.000000 21 H 2.516687 3.128243 1.096988 1.780020 1.766961 22 H 2.467635 3.066600 2.128783 2.464068 3.061504 23 C 5.516961 4.322434 3.945640 3.888787 3.627950 24 H 6.145974 4.739236 4.691925 4.724501 4.156340 25 H 5.609799 4.616706 3.549725 3.257124 3.240294 26 H 6.146981 5.063805 4.666016 4.487549 4.535251 27 C 4.603382 3.175262 4.460878 4.934901 4.234689 28 H 5.332563 3.714303 5.116498 5.600645 4.675915 29 H 5.307521 4.076760 5.144849 5.479100 5.067913 30 H 3.974893 2.594158 4.489048 5.150441 4.338119 31 H 3.725002 2.319194 2.749967 3.281213 2.217649 21 22 23 24 25 21 H 0.000000 22 H 2.472685 0.000000 23 C 5.032418 4.452310 0.000000 24 H 5.740208 5.400138 1.096981 0.000000 25 H 4.623073 4.388805 1.094539 1.780046 0.000000 26 H 5.758393 4.774158 1.096825 1.767034 1.771690 27 C 5.349935 4.292459 2.535376 2.752067 3.489098 28 H 6.003599 5.262605 2.756058 2.517069 3.748448 29 H 6.066616 4.634941 2.820299 3.124212 3.836389 30 H 5.214149 4.116860 3.496604 3.755684 4.339485 31 H 3.663566 3.553354 2.128691 2.473041 2.463192 26 27 28 29 30 26 H 0.000000 27 C 2.833930 0.000000 28 H 3.156085 1.097033 0.000000 29 H 2.678207 1.096490 1.765851 0.000000 30 H 3.847995 1.094456 1.773145 1.772875 0.000000 31 H 3.061440 2.136430 2.465718 3.066539 2.493647 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914394 1.132527 -0.050169 2 7 0 0.000124 -0.000220 -0.226162 3 6 0 -1.438142 0.225470 -0.052747 4 6 0 -2.019447 -0.233540 1.302595 5 1 0 -3.081436 0.032024 1.374227 6 1 0 -1.947691 -1.321123 1.423053 7 1 0 -1.496105 0.235451 2.141608 8 6 0 -2.247251 -0.375079 -1.218090 9 1 0 -2.171689 -1.469066 -1.240296 10 1 0 -3.311062 -0.123493 -1.126482 11 1 0 -1.878683 0.007154 -2.175187 12 1 0 -1.577416 1.311443 -0.105463 13 6 0 0.524051 -1.358380 -0.051167 14 6 0 1.209508 -1.630781 1.305976 15 1 0 0.539560 -1.410897 2.143005 16 1 0 1.510614 -2.683085 1.379660 17 1 0 2.114893 -1.024252 1.427808 18 6 0 1.451130 -1.758594 -1.214594 19 1 0 0.936588 -1.633628 -2.172536 20 1 0 2.358984 -1.143490 -1.236965 21 1 0 1.767991 -2.804634 -1.120878 22 1 0 -0.346377 -2.022489 -0.105068 23 6 0 0.801928 2.133271 -1.215978 24 1 0 1.548407 2.931373 -1.120227 25 1 0 0.955809 1.623439 -2.172225 26 1 0 -0.184962 2.611081 -1.243736 27 6 0 0.803844 1.865108 1.305175 28 1 0 1.567378 2.649176 1.380902 29 1 0 -0.172520 2.350311 1.421716 30 1 0 0.941971 1.175937 2.144102 31 1 0 1.924789 0.710294 -0.099894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1629361 1.1625151 0.9331577 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8489930568 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.833970 -0.000539 0.000312 -0.551809 Ang= -66.98 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351285212 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 -0.000032391 0.000020014 -0.000063388 2 7 0.000107703 0.000030650 -0.000046253 3 6 0.000053414 -0.000027553 0.000102670 4 6 0.000062451 -0.000005234 0.000008381 5 1 0.000001014 -0.000008589 0.000005506 6 1 -0.000047094 0.000008458 -0.000054907 7 1 -0.000051358 -0.000028666 -0.000008310 8 6 0.000012554 -0.000019334 0.000022764 9 1 -0.000034880 0.000029974 -0.000008692 10 1 -0.000006272 0.000013831 -0.000014319 11 1 0.000061636 0.000009519 0.000016342 12 1 -0.000023296 -0.000071897 -0.000005489 13 6 -0.000083483 0.000082470 0.000095696 14 6 -0.000122450 -0.000083845 -0.000094205 15 1 0.000043739 -0.000033896 -0.000040872 16 1 0.000011344 0.000020005 -0.000002481 17 1 0.000100394 0.000059522 0.000067744 18 6 -0.000035015 0.000016090 0.000011909 19 1 -0.000013808 -0.000011810 -0.000007792 20 1 0.000015213 0.000018848 -0.000050816 21 1 -0.000003273 -0.000026093 0.000000970 22 1 0.000023753 -0.000026889 0.000006456 23 6 -0.000011426 0.000003607 -0.000017525 24 1 -0.000018163 -0.000006135 0.000020725 25 1 -0.000008067 0.000003121 0.000033410 26 1 0.000004811 0.000009532 -0.000012073 27 6 -0.000056256 0.000052804 0.000009463 28 1 0.000010503 0.000001324 -0.000025027 29 1 0.000039192 -0.000012915 0.000009034 30 1 -0.000026212 0.000033271 0.000007159 31 1 0.000025722 -0.000050182 0.000033919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122450 RMS 0.000041835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202735 RMS 0.000041369 Search for a local minimum. Step number 34 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= 5.13D-05 DEPred=-4.71D-07 R=-1.09D+02 Trust test=-1.09D+02 RLast= 1.16D-02 DXMaxT set to 9.38D-02 ITU= -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00175 0.00256 0.00295 0.00345 0.00488 Eigenvalues --- 0.00514 0.00727 0.01251 0.01691 0.02247 Eigenvalues --- 0.03859 0.04549 0.04611 0.04963 0.05153 Eigenvalues --- 0.05248 0.05325 0.05352 0.05404 0.05432 Eigenvalues --- 0.05466 0.05505 0.05511 0.05555 0.05586 Eigenvalues --- 0.05839 0.06006 0.06234 0.06406 0.06577 Eigenvalues --- 0.07316 0.13813 0.14701 0.14854 0.15441 Eigenvalues --- 0.15560 0.15827 0.15924 0.15994 0.16016 Eigenvalues --- 0.16046 0.16130 0.16198 0.16255 0.16368 Eigenvalues --- 0.16503 0.16744 0.17351 0.17566 0.19036 Eigenvalues --- 0.19881 0.20942 0.21548 0.24317 0.26101 Eigenvalues --- 0.27403 0.27782 0.28245 0.28494 0.28976 Eigenvalues --- 0.29976 0.30517 0.31215 0.32041 0.32054 Eigenvalues --- 0.32105 0.32122 0.32138 0.32168 0.32216 Eigenvalues --- 0.32275 0.32321 0.32391 0.32444 0.32484 Eigenvalues --- 0.32557 0.32691 0.32728 0.32924 0.33169 Eigenvalues --- 0.33850 0.34753 0.36207 0.40925 0.47225 Eigenvalues --- 0.47877 0.81590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.24354424D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93958 -0.54670 -0.09282 0.20455 0.49539 Iteration 1 RMS(Cart)= 0.00353032 RMS(Int)= 0.00000656 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77087 0.00002 0.00031 -0.00023 0.00009 2.77096 R2 2.91119 -0.00005 -0.00009 -0.00038 -0.00047 2.91072 R3 2.91891 -0.00006 -0.00008 -0.00010 -0.00018 2.91873 R4 2.07152 -0.00005 -0.00013 -0.00005 -0.00017 2.07134 R5 2.77064 0.00009 0.00028 0.00021 0.00049 2.77113 R6 2.77070 0.00004 0.00050 -0.00006 0.00044 2.77114 R7 2.91873 -0.00002 -0.00012 0.00005 -0.00008 2.91865 R8 2.91125 0.00006 0.00004 -0.00018 -0.00013 2.91111 R9 2.07140 0.00003 0.00009 0.00001 0.00010 2.07150 R10 2.07309 0.00001 0.00005 -0.00011 -0.00006 2.07302 R11 2.07224 -0.00002 0.00000 -0.00013 -0.00013 2.07211 R12 2.06818 0.00005 0.00016 -0.00020 -0.00003 2.06814 R13 2.07269 0.00002 0.00009 -0.00013 -0.00004 2.07265 R14 2.07300 -0.00002 -0.00001 -0.00002 -0.00004 2.07297 R15 2.06835 0.00002 0.00005 -0.00002 0.00004 2.06838 R16 2.91893 -0.00002 0.00000 -0.00028 -0.00028 2.91865 R17 2.91117 0.00002 -0.00012 -0.00004 -0.00016 2.91100 R18 2.07146 0.00001 0.00009 -0.00007 0.00002 2.07148 R19 2.06819 0.00003 0.00005 -0.00020 -0.00016 2.06803 R20 2.07306 0.00000 0.00005 -0.00010 -0.00006 2.07300 R21 2.07220 -0.00012 -0.00011 -0.00014 -0.00024 2.07196 R22 2.06838 -0.00002 -0.00002 -0.00007 -0.00009 2.06829 R23 2.07272 0.00004 0.00010 -0.00017 -0.00007 2.07265 R24 2.07301 -0.00001 0.00002 -0.00004 -0.00002 2.07299 R25 2.07299 -0.00001 -0.00001 0.00000 -0.00001 2.07298 R26 2.06838 0.00000 0.00002 -0.00005 -0.00003 2.06834 R27 2.07270 0.00000 0.00007 -0.00009 -0.00002 2.07268 R28 2.07309 0.00002 0.00002 0.00000 0.00002 2.07312 R29 2.07206 0.00004 0.00015 -0.00010 0.00006 2.07212 R30 2.06822 0.00002 0.00002 -0.00002 0.00000 2.06822 A1 1.94496 0.00004 -0.00047 -0.00003 -0.00050 1.94445 A2 2.01207 -0.00005 0.00034 0.00035 0.00069 2.01276 A3 1.84597 0.00000 -0.00007 0.00005 -0.00001 1.84596 A4 1.92912 0.00004 0.00029 0.00016 0.00045 1.92957 A5 1.85790 -0.00002 0.00027 -0.00058 -0.00031 1.85759 A6 1.86341 -0.00002 -0.00037 -0.00004 -0.00042 1.86299 A7 2.06980 0.00018 0.00010 -0.00007 0.00004 2.06984 A8 2.06971 -0.00020 -0.00047 -0.00062 -0.00109 2.06862 A9 2.07033 0.00000 -0.00061 0.00040 -0.00021 2.07012 A10 2.01225 -0.00008 -0.00036 0.00078 0.00043 2.01267 A11 1.94522 0.00001 -0.00056 0.00001 -0.00055 1.94466 A12 1.84571 0.00004 0.00017 0.00008 0.00025 1.84596 A13 1.92865 0.00006 0.00049 -0.00029 0.00021 1.92886 A14 1.86378 -0.00002 -0.00038 -0.00031 -0.00068 1.86310 A15 1.85782 0.00000 0.00071 -0.00036 0.00035 1.85816 A16 1.92805 0.00002 0.00003 0.00017 0.00020 1.92825 A17 1.94605 -0.00006 -0.00016 0.00008 -0.00009 1.94597 A18 1.94485 0.00001 0.00013 -0.00010 0.00003 1.94489 A19 1.87157 0.00003 0.00031 -0.00014 0.00017 1.87174 A20 1.88506 0.00000 -0.00006 -0.00003 -0.00009 1.88498 A21 1.88547 0.00000 -0.00025 0.00001 -0.00024 1.88523 A22 1.94760 -0.00002 -0.00044 0.00007 -0.00037 1.94723 A23 1.93558 0.00001 0.00024 0.00023 0.00047 1.93605 A24 1.92674 0.00006 0.00019 -0.00007 0.00012 1.92686 A25 1.87261 0.00002 0.00026 0.00003 0.00030 1.87290 A26 1.88328 -0.00002 -0.00009 -0.00011 -0.00021 1.88307 A27 1.89598 -0.00005 -0.00016 -0.00016 -0.00033 1.89566 A28 2.01175 -0.00013 -0.00012 -0.00013 -0.00025 2.01150 A29 1.94503 0.00008 0.00023 -0.00023 0.00000 1.94503 A30 1.84584 0.00001 -0.00031 0.00041 0.00010 1.84594 A31 1.92909 0.00001 -0.00007 -0.00011 -0.00018 1.92891 A32 1.86371 0.00004 0.00003 0.00026 0.00029 1.86400 A33 1.85807 0.00000 0.00025 -0.00016 0.00009 1.85815 A34 1.94431 -0.00004 -0.00009 0.00016 0.00007 1.94438 A35 1.92835 -0.00001 -0.00024 0.00024 0.00000 1.92836 A36 1.94601 -0.00008 0.00004 -0.00050 -0.00047 1.94555 A37 1.88533 0.00005 0.00010 0.00001 0.00011 1.88543 A38 1.88527 0.00004 0.00026 -0.00018 0.00009 1.88536 A39 1.87181 0.00004 -0.00006 0.00028 0.00022 1.87203 A40 1.92666 0.00000 0.00009 -0.00004 0.00004 1.92670 A41 1.94746 0.00002 0.00008 -0.00005 0.00002 1.94748 A42 1.93589 -0.00003 -0.00010 0.00027 0.00017 1.93606 A43 1.88307 -0.00002 -0.00007 -0.00022 -0.00029 1.88278 A44 1.89592 0.00002 -0.00003 0.00006 0.00004 1.89596 A45 1.87278 0.00001 0.00002 -0.00002 0.00001 1.87279 A46 1.93573 -0.00005 0.00017 -0.00003 0.00014 1.93587 A47 1.92655 -0.00004 -0.00031 -0.00023 -0.00054 1.92600 A48 1.94747 0.00004 -0.00027 0.00042 0.00015 1.94761 A49 1.89597 0.00004 0.00015 -0.00011 0.00004 1.89601 A50 1.87292 0.00001 0.00023 0.00005 0.00029 1.87321 A51 1.88315 0.00001 0.00006 -0.00011 -0.00005 1.88310 A52 1.92808 0.00001 -0.00017 0.00023 0.00006 1.92814 A53 1.94643 0.00000 0.00028 0.00011 0.00039 1.94682 A54 1.94433 -0.00005 -0.00004 -0.00023 -0.00028 1.94406 A55 1.87145 0.00000 -0.00004 -0.00006 -0.00010 1.87135 A56 1.88525 0.00002 -0.00010 -0.00012 -0.00021 1.88504 A57 1.88552 0.00003 0.00007 0.00007 0.00014 1.88565 D1 -1.25091 -0.00005 -0.00224 -0.00031 -0.00255 -1.25346 D2 2.29786 0.00000 0.00045 0.00035 0.00080 2.29866 D3 0.96608 0.00000 -0.00197 0.00019 -0.00179 0.96429 D4 -1.76834 0.00006 0.00072 0.00085 0.00157 -1.76677 D5 3.02033 -0.00005 -0.00229 0.00037 -0.00192 3.01841 D6 0.28591 0.00000 0.00040 0.00103 0.00143 0.28734 D7 -3.05675 0.00001 0.00025 -0.00144 -0.00119 -3.05795 D8 -0.95450 -0.00001 0.00034 -0.00175 -0.00141 -0.95591 D9 1.13934 0.00000 0.00002 -0.00176 -0.00174 1.13760 D10 0.96504 0.00000 -0.00006 -0.00202 -0.00208 0.96296 D11 3.06730 -0.00001 0.00003 -0.00233 -0.00230 3.06500 D12 -1.12205 0.00000 -0.00028 -0.00235 -0.00263 -1.12468 D13 -1.05217 0.00001 0.00009 -0.00173 -0.00164 -1.05382 D14 1.05008 0.00000 0.00018 -0.00204 -0.00186 1.04822 D15 -3.13926 0.00001 -0.00014 -0.00205 -0.00219 -3.14145 D16 3.07162 -0.00003 0.00091 0.00198 0.00289 3.07451 D17 -1.13210 -0.00002 0.00093 0.00212 0.00305 -1.12905 D18 0.97617 -0.00003 0.00117 0.00213 0.00330 0.97947 D19 -0.98659 0.00003 0.00079 0.00237 0.00316 -0.98343 D20 1.09288 0.00003 0.00081 0.00251 0.00332 1.09620 D21 -3.08204 0.00003 0.00106 0.00252 0.00358 -3.07847 D22 1.02718 0.00002 0.00105 0.00174 0.00279 1.02997 D23 3.10664 0.00002 0.00107 0.00188 0.00295 3.10960 D24 -1.06828 0.00002 0.00132 0.00189 0.00320 -1.06507 D25 -1.76662 0.00005 -0.00001 -0.00159 -0.00159 -1.76822 D26 2.29984 0.00003 0.00010 -0.00185 -0.00175 2.29809 D27 0.28801 0.00001 -0.00056 -0.00147 -0.00203 0.28598 D28 0.96765 -0.00005 -0.00267 -0.00249 -0.00516 0.96249 D29 -1.24907 -0.00007 -0.00256 -0.00276 -0.00532 -1.25439 D30 3.02228 -0.00010 -0.00322 -0.00237 -0.00559 3.01669 D31 0.96813 -0.00001 -0.00142 -0.00093 -0.00235 0.96578 D32 -1.24861 0.00002 -0.00143 -0.00047 -0.00189 -1.25050 D33 3.02248 -0.00003 -0.00166 -0.00040 -0.00205 3.02043 D34 -1.76616 0.00000 0.00110 -0.00016 0.00095 -1.76522 D35 2.30028 0.00003 0.00110 0.00031 0.00140 2.30169 D36 0.28819 -0.00002 0.00086 0.00038 0.00124 0.28943 D37 3.07587 0.00001 0.00220 0.00094 0.00313 3.07900 D38 -1.12797 0.00002 0.00251 0.00092 0.00343 -1.12454 D39 0.98033 -0.00002 0.00217 0.00092 0.00308 0.98342 D40 -0.98225 0.00000 0.00156 0.00134 0.00290 -0.97934 D41 1.09711 0.00002 0.00187 0.00133 0.00320 1.10030 D42 -3.07778 -0.00002 0.00153 0.00132 0.00286 -3.07492 D43 1.03139 0.00002 0.00245 0.00059 0.00304 1.03443 D44 3.11075 0.00004 0.00275 0.00058 0.00333 3.11408 D45 -1.06414 0.00000 0.00241 0.00058 0.00299 -1.06115 D46 1.14421 -0.00005 -0.00157 -0.00299 -0.00456 1.13965 D47 -3.05230 -0.00004 -0.00136 -0.00275 -0.00412 -3.05641 D48 -0.95000 -0.00005 -0.00129 -0.00285 -0.00414 -0.95414 D49 -1.11725 0.00000 -0.00104 -0.00382 -0.00486 -1.12211 D50 0.96943 0.00001 -0.00084 -0.00357 -0.00441 0.96502 D51 3.07172 0.00000 -0.00076 -0.00367 -0.00443 3.06729 D52 -3.13463 0.00000 -0.00124 -0.00311 -0.00435 -3.13897 D53 -1.04795 0.00001 -0.00104 -0.00286 -0.00390 -1.05185 D54 1.05435 0.00000 -0.00096 -0.00296 -0.00392 1.05043 D55 0.97958 -0.00005 -0.00303 0.00158 -0.00145 0.97813 D56 3.07529 -0.00002 -0.00312 0.00186 -0.00127 3.07403 D57 -1.12807 -0.00002 -0.00333 0.00204 -0.00129 -1.12936 D58 -3.07883 -0.00004 -0.00287 0.00106 -0.00181 -3.08064 D59 -0.98311 -0.00001 -0.00296 0.00133 -0.00163 -0.98474 D60 1.09671 -0.00001 -0.00316 0.00152 -0.00165 1.09506 D61 -1.06472 -0.00001 -0.00260 0.00096 -0.00164 -1.06635 D62 1.03100 0.00002 -0.00269 0.00124 -0.00145 1.02954 D63 3.11082 0.00002 -0.00289 0.00142 -0.00148 3.10935 D64 -0.95273 -0.00005 0.00008 -0.00338 -0.00330 -0.95603 D65 1.14107 -0.00007 0.00011 -0.00373 -0.00362 1.13745 D66 -3.05510 -0.00006 0.00012 -0.00361 -0.00349 -3.05859 D67 3.06946 0.00005 0.00011 -0.00293 -0.00282 3.06664 D68 -1.11992 0.00004 0.00013 -0.00328 -0.00315 -1.12307 D69 0.96709 0.00004 0.00015 -0.00316 -0.00301 0.96408 D70 1.05182 0.00000 -0.00002 -0.00310 -0.00312 1.04870 D71 -3.13756 -0.00001 0.00000 -0.00345 -0.00345 -3.14101 D72 -1.05055 -0.00001 0.00002 -0.00333 -0.00331 -1.05386 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.013628 0.001800 NO RMS Displacement 0.003530 0.001200 NO Predicted change in Energy=-1.704828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297492 -0.167595 0.098744 2 7 0 0.142208 0.303734 1.415797 3 6 0 1.338073 -0.298774 2.013521 4 6 0 1.068808 -1.360061 3.102833 5 1 0 2.011078 -1.802538 3.448870 6 1 0 0.575071 -0.921211 3.978037 7 1 0 0.434110 -2.168002 2.725827 8 6 0 2.308787 0.777146 2.536238 9 1 0 1.872651 1.343909 3.367820 10 1 0 3.237334 0.322355 2.902712 11 1 0 2.557431 1.485901 1.740081 12 1 0 1.854678 -0.811481 1.193835 13 6 0 -0.844806 0.931227 2.300364 14 6 0 -2.099109 0.080161 2.596737 15 1 0 -1.830620 -0.894138 3.016584 16 1 0 -2.749387 0.592448 3.316511 17 1 0 -2.690392 -0.092598 1.689708 18 6 0 -1.248047 2.328587 1.792697 19 1 0 -0.361182 2.955208 1.655845 20 1 0 -1.772388 2.272637 0.830977 21 1 0 -1.921199 2.824325 2.502957 22 1 0 -0.332420 1.084248 3.257264 23 6 0 0.652287 0.310796 -1.015503 24 1 0 0.270993 0.026425 -2.003988 25 1 0 0.760269 1.399469 -0.982254 26 1 0 1.651099 -0.130267 -0.911388 27 6 0 -0.539853 -1.689006 -0.011367 28 1 0 -0.929796 -1.944580 -1.004411 29 1 0 0.388321 -2.255788 0.128650 30 1 0 -1.262868 -2.032991 0.734793 31 1 0 -1.261822 0.319883 -0.085332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466326 0.000000 3 C 2.521637 1.466418 0.000000 4 C 3.509031 2.544187 1.544484 0.000000 5 H 4.384733 3.473103 2.185056 1.096997 0.000000 6 H 4.047000 2.872792 2.197481 1.096516 1.766032 7 H 3.382076 2.812625 2.195118 1.094415 1.772903 8 C 3.691422 2.484667 1.540494 2.535001 2.752508 9 H 4.204880 2.808343 2.195064 2.833343 3.150534 10 H 4.538423 3.433813 2.187157 2.751923 2.513397 11 H 3.684917 2.708501 2.178684 3.488923 3.745970 12 H 2.499129 2.055607 1.096190 2.136071 2.468165 13 C 2.520732 1.466425 2.521932 3.091257 4.116869 14 C 3.089851 2.543248 3.506844 3.516542 4.600470 15 H 3.375224 2.808820 3.376568 2.937891 3.971235 16 H 4.116245 3.472376 4.381711 4.293781 5.330619 17 H 2.874502 2.873278 4.046714 4.211290 5.303052 18 C 3.162903 2.484934 3.693211 4.548670 5.516431 19 H 3.490060 2.709491 3.688333 4.770764 5.610589 20 H 2.943843 2.807895 4.205417 5.141032 6.146140 21 H 4.167522 3.434086 4.540501 5.177748 6.145357 22 H 3.397731 2.055597 2.500039 2.821690 3.723202 23 C 1.540287 2.484240 3.164944 4.463848 5.122805 24 H 2.186847 3.433425 4.169508 5.351492 6.008882 25 H 2.177867 2.708003 3.491784 4.939447 5.608229 26 H 2.195169 2.807293 2.946434 4.238564 4.683794 27 C 1.544525 2.544212 3.091848 3.520545 4.300393 28 H 2.185049 3.472969 4.118231 4.604947 5.338598 29 H 2.198132 2.875494 2.878311 3.179804 3.723257 30 H 2.194587 2.810389 3.377506 3.390746 4.258879 31 H 1.096108 2.055469 3.398144 4.291672 5.263757 6 7 8 9 10 6 H 0.000000 7 H 1.772677 0.000000 8 C 2.822936 3.496320 0.000000 9 H 2.680830 3.849035 1.096797 0.000000 10 H 3.128966 3.753829 1.096968 1.766991 0.000000 11 H 3.838278 4.339492 1.094542 1.771614 1.779836 12 H 3.066139 2.491016 2.128848 3.061411 2.473375 13 C 2.874398 3.379624 3.166153 2.948617 4.171021 14 C 3.172062 3.389410 4.463070 4.238692 5.350692 15 H 2.590844 2.614626 4.489834 4.341249 5.213155 16 H 3.712250 4.254837 5.121334 4.683008 6.007080 17 H 4.072627 3.891446 5.144400 5.069612 6.064775 18 C 4.319799 4.890777 3.951062 3.631716 5.037435 19 H 4.614734 5.293830 3.556372 3.243016 4.629893 20 H 5.061148 5.308329 4.669089 4.537005 5.761337 21 H 4.736693 5.524534 4.699450 4.163282 5.747184 22 H 2.316230 3.383359 2.755025 2.223057 3.667333 23 C 5.143855 4.493283 3.946687 4.665848 4.694147 24 H 6.064247 5.216634 5.032876 5.758246 5.741295 25 H 5.479447 5.155880 3.894224 4.490392 4.731700 26 H 5.068521 4.343128 3.625200 4.531435 4.155523 27 C 4.212826 2.944533 4.548290 5.141756 5.177314 28 H 5.304403 3.978044 5.516557 6.146891 6.145696 29 H 4.078449 2.599064 4.322425 5.064906 4.739105 30 H 3.890078 2.619576 4.888639 5.307331 5.522622 31 H 4.628764 4.119269 4.453198 4.774705 5.401002 11 12 13 14 15 11 H 0.000000 12 H 2.463779 0.000000 13 C 3.492390 3.398330 0.000000 14 C 4.938960 4.289008 1.544483 0.000000 15 H 5.152575 4.112258 2.194711 1.094356 0.000000 16 H 5.607646 5.260625 2.185121 1.096984 1.773140 17 H 5.480313 4.628211 2.197113 1.096432 1.772645 18 C 3.898019 4.454836 1.540437 2.534996 3.496176 19 H 3.268678 4.394478 2.178485 3.488777 4.339162 20 H 4.493635 4.774836 2.195196 2.834009 3.848211 21 H 4.736188 5.402789 2.187118 2.751524 3.754861 22 H 3.288526 3.554564 1.096182 2.136745 2.493300 23 C 3.550168 2.754347 3.690690 4.546609 4.886146 24 H 4.623410 3.665545 4.537743 5.175610 5.519995 25 H 3.263184 3.289589 3.683897 4.767158 5.288104 26 H 3.234768 2.222040 4.203767 5.139580 5.304227 27 C 4.768728 2.820699 3.507522 3.516168 3.386204 28 H 5.609027 3.724177 4.381669 4.293616 4.252448 29 H 4.615407 2.317508 4.048951 4.211344 3.888181 30 H 5.290357 3.379630 3.378220 2.937949 2.612642 31 H 4.390720 3.553706 2.497837 2.819931 3.379240 16 17 18 19 20 16 H 0.000000 17 H 1.766142 0.000000 18 C 2.755034 2.820124 0.000000 19 H 3.747529 3.836077 1.094492 0.000000 20 H 3.155225 2.678523 1.096799 1.771388 0.000000 21 H 2.515758 3.124335 1.096977 1.779995 1.766924 22 H 2.467206 3.066306 2.128782 2.462897 3.061478 23 C 5.515167 4.319073 3.945724 3.893089 3.624550 24 H 6.144166 4.735752 4.692787 4.729883 4.154263 25 H 5.607883 4.612234 3.549218 3.261525 3.234901 26 H 6.145057 5.061192 4.665092 4.490002 4.531009 27 C 4.600200 3.172852 4.460632 4.937636 4.233592 28 H 5.330834 3.713194 5.117133 5.604303 4.675845 29 H 5.302840 4.073667 5.144244 5.481657 5.066415 30 H 3.970886 2.591295 4.488066 5.152039 4.336737 31 H 3.722859 2.315539 2.749923 3.284477 2.216652 21 22 23 24 25 21 H 0.000000 22 H 2.474079 0.000000 23 C 5.031920 4.452462 0.000000 24 H 5.739904 5.400358 1.096975 0.000000 25 H 4.622465 4.389402 1.094520 1.780051 0.000000 26 H 5.757488 4.773579 1.096814 1.767207 1.771635 27 C 5.347905 4.291610 2.535487 2.751493 3.488784 28 H 6.002246 5.262370 2.754964 2.515135 3.746928 29 H 6.064549 4.632875 2.822431 3.125765 3.838405 30 H 5.210884 4.116525 3.496382 3.754309 4.338561 31 H 3.661454 3.552604 2.128172 2.473232 2.461469 26 27 28 29 30 26 H 0.000000 27 C 2.835486 0.000000 28 H 3.156169 1.097046 0.000000 29 H 2.682187 1.096519 1.765817 0.000000 30 H 3.849866 1.094454 1.773015 1.772984 0.000000 31 H 3.061064 2.135965 2.466321 3.066406 2.491710 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981403 1.074485 -0.049687 2 7 0 -0.000601 0.000127 -0.227274 3 6 0 -1.422385 0.312610 -0.050452 4 6 0 -2.029397 -0.115957 1.303542 5 1 0 -3.073978 0.211029 1.376571 6 1 0 -2.021153 -1.206188 1.420484 7 1 0 -1.479376 0.318773 2.143918 8 6 0 -2.267527 -0.232069 -1.217577 9 1 0 -2.254772 -1.328387 -1.247350 10 1 0 -3.314897 0.079671 -1.121802 11 1 0 -1.879814 0.134806 -2.173141 12 1 0 -1.495263 1.405360 -0.097563 13 6 0 0.440350 -1.387494 -0.052709 14 6 0 1.109993 -1.700349 1.303436 15 1 0 0.456503 -1.438678 2.141346 16 1 0 1.345778 -2.769116 1.377703 17 1 0 2.051093 -1.150547 1.422644 18 6 0 1.340152 -1.843137 -1.217050 19 1 0 0.831816 -1.690384 -2.174220 20 1 0 2.281991 -1.281665 -1.242685 21 1 0 1.596160 -2.905565 -1.121843 22 1 0 -0.468735 -1.997741 -0.105413 23 6 0 0.930129 2.081224 -1.214303 24 1 0 1.723158 2.832931 -1.117378 25 1 0 1.053957 1.563565 -2.170687 26 1 0 -0.026363 2.617252 -1.242601 27 6 0 0.917273 1.810532 1.306660 28 1 0 1.725863 2.548149 1.381581 29 1 0 -0.028488 2.352322 1.426469 30 1 0 1.016845 1.113165 2.144273 31 1 0 1.963942 0.591285 -0.100559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634429 1.1620938 0.9332552 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8662188313 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999537 -0.000677 -0.000396 0.030421 Ang= -3.49 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351298845 A.U. after 7 cycles NFock= 7 Conv=0.77D-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 0.000000702 0.000058041 0.000005720 2 7 -0.000186964 -0.000185585 0.000010718 3 6 0.000029154 0.000003964 -0.000024790 4 6 -0.000026907 0.000036636 0.000000917 5 1 0.000006246 -0.000008275 -0.000015271 6 1 0.000022087 -0.000035299 0.000081644 7 1 -0.000045405 -0.000024849 -0.000021752 8 6 -0.000013505 0.000040104 -0.000013678 9 1 -0.000003462 0.000037039 0.000016751 10 1 -0.000001857 -0.000009316 -0.000005046 11 1 0.000006130 -0.000004570 -0.000025965 12 1 0.000007972 0.000001112 -0.000067231 13 6 0.000067808 -0.000011257 0.000122640 14 6 0.000014292 -0.000039421 -0.000057571 15 1 -0.000010554 -0.000034882 0.000000035 16 1 -0.000008991 0.000018701 0.000003513 17 1 -0.000037839 0.000042208 0.000077188 18 6 0.000033087 0.000060070 -0.000087343 19 1 0.000007983 0.000023474 -0.000009707 20 1 -0.000038364 0.000004347 0.000036820 21 1 0.000013722 -0.000020938 0.000025935 22 1 0.000007187 0.000013932 0.000009925 23 6 -0.000003088 0.000031202 -0.000019010 24 1 0.000018641 0.000009948 -0.000034201 25 1 0.000050124 0.000012035 0.000003524 26 1 0.000028421 -0.000039342 -0.000022533 27 6 -0.000047059 -0.000066583 0.000021565 28 1 0.000004339 0.000042063 0.000000881 29 1 0.000011704 0.000008053 0.000055444 30 1 0.000017147 0.000010903 -0.000046999 31 1 0.000077248 0.000026483 -0.000022124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186964 RMS 0.000044140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310452 RMS 0.000047575 Search for a local minimum. Step number 35 out of a maximum of 169 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 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.36D-05 DEPred=-1.70D-06 R= 8.00D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 1.5767D-01 7.5465D-02 Trust test= 8.00D+00 RLast= 2.52D-02 DXMaxT set to 9.38D-02 ITU= 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00178 0.00272 0.00300 0.00387 0.00497 Eigenvalues --- 0.00694 0.00810 0.01483 0.01794 0.02324 Eigenvalues --- 0.03860 0.04532 0.04638 0.05121 0.05219 Eigenvalues --- 0.05294 0.05303 0.05377 0.05395 0.05438 Eigenvalues --- 0.05466 0.05493 0.05511 0.05541 0.05664 Eigenvalues --- 0.05910 0.06169 0.06277 0.06396 0.06587 Eigenvalues --- 0.06852 0.14277 0.14721 0.15204 0.15436 Eigenvalues --- 0.15670 0.15872 0.15942 0.16003 0.16012 Eigenvalues --- 0.16135 0.16163 0.16232 0.16311 0.16535 Eigenvalues --- 0.16745 0.16917 0.17437 0.17742 0.19107 Eigenvalues --- 0.19856 0.21142 0.22070 0.23424 0.26173 Eigenvalues --- 0.27457 0.28000 0.28578 0.28676 0.29191 Eigenvalues --- 0.29487 0.30782 0.31377 0.32034 0.32062 Eigenvalues --- 0.32097 0.32119 0.32144 0.32192 0.32232 Eigenvalues --- 0.32301 0.32345 0.32425 0.32482 0.32551 Eigenvalues --- 0.32594 0.32656 0.32813 0.32939 0.33245 Eigenvalues --- 0.34210 0.35268 0.35773 0.40381 0.43080 Eigenvalues --- 0.52234 0.71654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.92043854D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55396 0.34409 0.10516 -0.11139 0.10818 Iteration 1 RMS(Cart)= 0.00145934 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77096 -0.00003 -0.00002 -0.00007 -0.00009 2.77087 R2 2.91072 0.00011 0.00020 -0.00019 0.00001 2.91073 R3 2.91873 0.00001 0.00009 -0.00007 0.00002 2.91874 R4 2.07134 -0.00005 0.00008 -0.00006 0.00002 2.07137 R5 2.77113 -0.00007 -0.00019 0.00015 -0.00005 2.77108 R6 2.77114 0.00006 -0.00017 0.00007 -0.00010 2.77104 R7 2.91865 0.00006 0.00005 -0.00002 0.00004 2.91869 R8 2.91111 0.00004 0.00007 0.00004 0.00011 2.91123 R9 2.07150 0.00005 -0.00004 0.00004 0.00000 2.07150 R10 2.07302 0.00000 0.00003 -0.00005 -0.00002 2.07300 R11 2.07211 0.00004 0.00004 -0.00005 -0.00001 2.07211 R12 2.06814 0.00005 0.00003 -0.00004 -0.00001 2.06813 R13 2.07265 0.00004 0.00002 -0.00004 -0.00002 2.07262 R14 2.07297 0.00000 0.00001 -0.00002 -0.00001 2.07296 R15 2.06838 0.00002 -0.00002 0.00000 -0.00002 2.06837 R16 2.91865 0.00006 0.00014 -0.00020 -0.00006 2.91859 R17 2.91100 0.00007 0.00005 0.00010 0.00015 2.91116 R18 2.07148 0.00001 -0.00001 -0.00004 -0.00004 2.07144 R19 2.06803 0.00003 0.00007 -0.00012 -0.00005 2.06799 R20 2.07300 0.00001 0.00003 -0.00004 -0.00002 2.07298 R21 2.07196 -0.00005 0.00008 -0.00017 -0.00009 2.07187 R22 2.06829 0.00002 0.00005 -0.00007 -0.00002 2.06827 R23 2.07265 -0.00001 0.00004 -0.00009 -0.00005 2.07260 R24 2.07299 0.00000 0.00001 -0.00002 -0.00001 2.07297 R25 2.07298 0.00002 0.00000 0.00001 0.00001 2.07299 R26 2.06834 0.00002 0.00002 -0.00006 -0.00003 2.06831 R27 2.07268 0.00004 0.00001 0.00001 0.00002 2.07270 R28 2.07312 -0.00001 0.00000 0.00001 0.00001 2.07313 R29 2.07212 0.00002 -0.00002 0.00002 0.00001 2.07213 R30 2.06822 -0.00005 0.00000 -0.00004 -0.00004 2.06818 A1 1.94445 -0.00003 0.00019 0.00036 0.00054 1.94500 A2 2.01276 0.00000 -0.00020 -0.00021 -0.00042 2.01234 A3 1.84596 0.00002 -0.00004 0.00019 0.00015 1.84611 A4 1.92957 0.00000 -0.00018 -0.00006 -0.00024 1.92933 A5 1.85759 0.00000 0.00011 -0.00033 -0.00023 1.85736 A6 1.86299 0.00002 0.00016 0.00004 0.00020 1.86319 A7 2.06984 -0.00015 -0.00005 0.00030 0.00025 2.07009 A8 2.06862 0.00031 0.00044 -0.00020 0.00025 2.06887 A9 2.07012 -0.00013 0.00001 0.00036 0.00037 2.07049 A10 2.01267 0.00005 -0.00015 0.00004 -0.00011 2.01256 A11 1.94466 -0.00010 0.00022 0.00004 0.00026 1.94493 A12 1.84596 -0.00001 -0.00017 0.00018 0.00001 1.84597 A13 1.92886 0.00006 -0.00010 0.00004 -0.00006 1.92879 A14 1.86310 -0.00001 0.00031 -0.00020 0.00011 1.86321 A15 1.85816 0.00001 -0.00011 -0.00012 -0.00023 1.85794 A16 1.92825 -0.00004 -0.00012 0.00011 -0.00001 1.92824 A17 1.94597 0.00010 0.00004 0.00007 0.00011 1.94608 A18 1.94489 -0.00002 0.00005 -0.00016 -0.00011 1.94478 A19 1.87174 -0.00004 -0.00008 -0.00003 -0.00011 1.87164 A20 1.88498 0.00002 0.00003 0.00006 0.00009 1.88507 A21 1.88523 -0.00002 0.00007 -0.00005 0.00002 1.88525 A22 1.94723 0.00003 0.00015 0.00003 0.00018 1.94741 A23 1.93605 0.00000 -0.00022 0.00018 -0.00004 1.93601 A24 1.92686 -0.00003 -0.00002 0.00000 -0.00002 1.92684 A25 1.87290 0.00000 -0.00013 0.00011 -0.00002 1.87289 A26 1.88307 -0.00001 0.00008 -0.00012 -0.00004 1.88303 A27 1.89566 0.00001 0.00013 -0.00021 -0.00007 1.89558 A28 2.01150 0.00006 0.00015 -0.00013 0.00002 2.01152 A29 1.94503 0.00001 -0.00002 0.00008 0.00006 1.94509 A30 1.84594 -0.00004 -0.00007 0.00022 0.00015 1.84609 A31 1.92891 -0.00005 0.00004 -0.00019 -0.00015 1.92876 A32 1.86400 0.00000 -0.00009 0.00026 0.00017 1.86417 A33 1.85815 0.00002 -0.00003 -0.00021 -0.00025 1.85790 A34 1.94438 0.00003 -0.00002 0.00015 0.00012 1.94451 A35 1.92836 -0.00003 0.00000 0.00001 0.00000 1.92836 A36 1.94555 0.00006 0.00019 -0.00042 -0.00023 1.94532 A37 1.88543 0.00000 -0.00003 0.00011 0.00008 1.88552 A38 1.88536 -0.00002 -0.00004 0.00003 -0.00001 1.88535 A39 1.87203 -0.00004 -0.00011 0.00015 0.00003 1.87206 A40 1.92670 0.00005 -0.00003 0.00007 0.00004 1.92675 A41 1.94748 0.00001 0.00002 0.00003 0.00005 1.94753 A42 1.93606 -0.00006 -0.00014 0.00007 -0.00006 1.93599 A43 1.88278 0.00000 0.00015 -0.00017 -0.00002 1.88275 A44 1.89596 0.00001 0.00001 0.00004 0.00005 1.89601 A45 1.87279 0.00000 0.00000 -0.00006 -0.00006 1.87273 A46 1.93587 0.00004 -0.00010 -0.00012 -0.00021 1.93565 A47 1.92600 0.00004 0.00022 -0.00004 0.00018 1.92618 A48 1.94761 -0.00001 -0.00003 0.00026 0.00023 1.94784 A49 1.89601 -0.00002 -0.00002 -0.00007 -0.00009 1.89592 A50 1.87321 -0.00003 -0.00013 0.00003 -0.00010 1.87311 A51 1.88310 -0.00002 0.00004 -0.00005 -0.00002 1.88309 A52 1.92814 -0.00004 -0.00004 0.00025 0.00021 1.92835 A53 1.94682 -0.00003 -0.00015 -0.00013 -0.00028 1.94654 A54 1.94406 0.00002 0.00015 -0.00025 -0.00010 1.94395 A55 1.87135 0.00004 0.00003 0.00010 0.00012 1.87147 A56 1.88504 0.00001 0.00008 0.00002 0.00010 1.88514 A57 1.88565 -0.00001 -0.00007 0.00003 -0.00004 1.88562 D1 -1.25346 0.00009 0.00092 0.00206 0.00298 -1.25048 D2 2.29866 0.00005 -0.00013 0.00076 0.00063 2.29929 D3 0.96429 0.00006 0.00067 0.00211 0.00278 0.96707 D4 -1.76677 0.00002 -0.00038 0.00081 0.00043 -1.76634 D5 3.01841 0.00009 0.00072 0.00218 0.00289 3.02130 D6 0.28734 0.00006 -0.00033 0.00087 0.00054 0.28789 D7 -3.05795 -0.00001 0.00086 -0.00107 -0.00021 -3.05815 D8 -0.95591 0.00002 0.00093 -0.00126 -0.00034 -0.95624 D9 1.13760 0.00001 0.00111 -0.00119 -0.00009 1.13751 D10 0.96296 0.00001 0.00113 -0.00102 0.00011 0.96307 D11 3.06500 0.00004 0.00119 -0.00121 -0.00002 3.06498 D12 -1.12468 0.00003 0.00137 -0.00115 0.00023 -1.12445 D13 -1.05382 0.00000 0.00097 -0.00085 0.00012 -1.05369 D14 1.04822 0.00002 0.00104 -0.00105 -0.00001 1.04821 D15 -3.14145 0.00001 0.00122 -0.00098 0.00024 -3.14121 D16 3.07451 0.00004 -0.00130 0.00233 0.00103 3.07553 D17 -1.12905 0.00005 -0.00139 0.00253 0.00114 -1.12791 D18 0.97947 0.00004 -0.00147 0.00230 0.00083 0.98030 D19 -0.98343 -0.00001 -0.00137 0.00259 0.00122 -0.98221 D20 1.09620 0.00000 -0.00146 0.00279 0.00134 1.09754 D21 -3.07847 -0.00001 -0.00154 0.00256 0.00102 -3.07744 D22 1.02997 0.00001 -0.00124 0.00219 0.00094 1.03091 D23 3.10960 0.00001 -0.00133 0.00239 0.00106 3.11065 D24 -1.06507 0.00001 -0.00141 0.00216 0.00075 -1.06433 D25 -1.76822 -0.00008 0.00083 -0.00270 -0.00187 -1.77009 D26 2.29809 -0.00012 0.00091 -0.00283 -0.00192 2.29617 D27 0.28598 -0.00007 0.00102 -0.00281 -0.00179 0.28419 D28 0.96249 0.00006 0.00198 -0.00153 0.00045 0.96294 D29 -1.25439 0.00002 0.00205 -0.00165 0.00040 -1.25399 D30 3.01669 0.00007 0.00217 -0.00164 0.00053 3.01722 D31 0.96578 0.00003 0.00139 0.00020 0.00159 0.96738 D32 -1.25050 0.00004 0.00122 0.00052 0.00174 -1.24876 D33 3.02043 0.00003 0.00131 0.00060 0.00192 3.02234 D34 -1.76522 0.00000 0.00036 -0.00109 -0.00073 -1.76594 D35 2.30169 0.00001 0.00019 -0.00077 -0.00058 2.30111 D36 0.28943 0.00000 0.00028 -0.00069 -0.00040 0.28902 D37 3.07900 0.00000 -0.00201 -0.00009 -0.00210 3.07689 D38 -1.12454 -0.00001 -0.00216 -0.00001 -0.00217 -1.12671 D39 0.98342 0.00002 -0.00201 -0.00014 -0.00215 0.98127 D40 -0.97934 -0.00005 -0.00192 0.00003 -0.00189 -0.98123 D41 1.10030 -0.00005 -0.00207 0.00012 -0.00195 1.09835 D42 -3.07492 -0.00003 -0.00192 -0.00001 -0.00193 -3.07685 D43 1.03443 -0.00001 -0.00193 -0.00020 -0.00213 1.03231 D44 3.11408 -0.00002 -0.00208 -0.00012 -0.00219 3.11189 D45 -1.06115 0.00001 -0.00192 -0.00025 -0.00217 -1.06332 D46 1.13965 0.00002 0.00197 -0.00233 -0.00036 1.13928 D47 -3.05641 0.00004 0.00176 -0.00206 -0.00029 -3.05670 D48 -0.95414 0.00002 0.00178 -0.00220 -0.00042 -0.95456 D49 -1.12211 -0.00002 0.00208 -0.00245 -0.00038 -1.12249 D50 0.96502 0.00000 0.00187 -0.00218 -0.00031 0.96471 D51 3.06729 -0.00001 0.00189 -0.00232 -0.00044 3.06686 D52 -3.13897 -0.00004 0.00182 -0.00217 -0.00035 -3.13932 D53 -1.05185 -0.00002 0.00162 -0.00189 -0.00028 -1.05212 D54 1.05043 -0.00004 0.00163 -0.00203 -0.00041 1.05002 D55 0.97813 -0.00001 0.00030 -0.00035 -0.00004 0.97809 D56 3.07403 -0.00002 0.00025 -0.00011 0.00014 3.07417 D57 -1.12936 -0.00005 0.00023 -0.00019 0.00004 -1.12932 D58 -3.08064 0.00001 0.00044 -0.00052 -0.00008 -3.08072 D59 -0.98474 0.00001 0.00039 -0.00028 0.00010 -0.98464 D60 1.09506 -0.00003 0.00037 -0.00037 0.00000 1.09506 D61 -1.06635 0.00000 0.00037 -0.00073 -0.00036 -1.06671 D62 1.02954 0.00000 0.00032 -0.00049 -0.00017 1.02937 D63 3.10935 -0.00003 0.00030 -0.00057 -0.00027 3.10907 D64 -0.95603 0.00003 0.00185 -0.00256 -0.00071 -0.95674 D65 1.13745 0.00006 0.00203 -0.00271 -0.00067 1.13677 D66 -3.05859 0.00003 0.00195 -0.00271 -0.00076 -3.05935 D67 3.06664 -0.00002 0.00163 -0.00229 -0.00065 3.06598 D68 -1.12307 0.00001 0.00181 -0.00243 -0.00062 -1.12369 D69 0.96408 -0.00002 0.00173 -0.00244 -0.00070 0.96338 D70 1.04870 0.00000 0.00174 -0.00238 -0.00064 1.04805 D71 -3.14101 0.00003 0.00191 -0.00252 -0.00061 3.14157 D72 -1.05386 0.00000 0.00184 -0.00253 -0.00069 -1.05455 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006052 0.001800 NO RMS Displacement 0.001459 0.001200 NO Predicted change in Energy=-7.710064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297349 -0.167025 0.098578 2 7 0 0.141632 0.302924 1.416311 3 6 0 1.338134 -0.298737 2.013552 4 6 0 1.069875 -1.359940 3.103221 5 1 0 2.012353 -1.803374 3.447420 6 1 0 0.578263 -0.920842 3.979491 7 1 0 0.433653 -2.167129 2.727195 8 6 0 2.308802 0.777622 2.535627 9 1 0 1.872949 1.344701 3.367125 10 1 0 3.237558 0.323130 2.901933 11 1 0 2.557111 1.486090 1.739122 12 1 0 1.854679 -0.811250 1.193706 13 6 0 -0.845295 0.930639 2.300733 14 6 0 -2.099566 0.079692 2.597419 15 1 0 -1.831199 -0.894522 3.017478 16 1 0 -2.749860 0.592249 3.316974 17 1 0 -2.690698 -0.093207 1.690375 18 6 0 -1.248791 2.327860 1.792638 19 1 0 -0.362114 2.954801 1.656127 20 1 0 -1.772655 2.271642 0.830703 21 1 0 -1.922504 2.823383 2.502504 22 1 0 -0.332898 1.084293 3.257500 23 6 0 0.653814 0.310231 -1.014982 24 1 0 0.272604 0.026403 -2.003659 25 1 0 0.763258 1.398741 -0.981754 26 1 0 1.652013 -0.132167 -0.910535 27 6 0 -0.541346 -1.688143 -0.012092 28 1 0 -0.929685 -1.943415 -1.005849 29 1 0 0.386002 -2.255806 0.129846 30 1 0 -1.266070 -2.031211 0.732800 31 1 0 -1.260851 0.321797 -0.086346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466281 0.000000 3 C 2.521761 1.466393 0.000000 4 C 3.510018 2.544094 1.544503 0.000000 5 H 4.384873 3.472966 2.185058 1.096983 0.000000 6 H 4.049250 2.873698 2.197574 1.096512 1.765949 7 H 3.382958 2.811557 2.195053 1.094408 1.772946 8 C 3.691015 2.484920 1.540555 2.535010 2.753324 9 H 4.204630 2.808635 2.195239 2.833665 3.152183 10 H 4.538129 3.433982 2.187178 2.751743 2.514101 11 H 3.684035 2.708989 2.178721 3.488914 3.746414 12 H 2.499111 2.055594 1.096191 2.136170 2.467468 13 C 2.520833 1.466374 2.522142 3.091701 4.117751 14 C 3.090803 2.543191 3.507405 3.517631 4.601773 15 H 3.376674 2.808857 3.377499 2.939421 3.972877 16 H 4.116962 3.472312 4.382289 4.295009 5.332419 17 H 2.875306 2.873000 4.046996 4.212203 5.303826 18 C 3.162203 2.485008 3.693237 4.549034 5.517288 19 H 3.489405 2.709930 3.688374 4.770918 5.611333 20 H 2.942724 2.807718 4.205114 5.141274 6.146483 21 H 4.166837 3.434121 4.540757 5.178357 6.146776 22 H 3.397918 2.055649 2.500505 2.822383 3.724902 23 C 1.540292 2.484667 3.164041 4.463426 5.121132 24 H 2.186701 3.433630 4.168820 5.351431 6.007418 25 H 2.177987 2.708865 3.490526 4.938760 5.606368 26 H 2.195344 2.807983 2.945599 4.237517 4.681298 27 C 1.544533 2.543845 3.092916 3.522631 4.301498 28 H 2.185216 3.472841 4.118829 4.606858 5.339176 29 H 2.197943 2.874337 2.878371 3.179814 3.722366 30 H 2.194504 2.810161 3.379892 3.395017 4.262526 31 H 1.096120 2.055553 3.398435 4.293467 5.264762 6 7 8 9 10 6 H 0.000000 7 H 1.772678 0.000000 8 C 2.822107 3.496347 0.000000 9 H 2.680278 3.848900 1.096784 0.000000 10 H 3.127370 3.754172 1.096964 1.766966 0.000000 11 H 3.837762 4.339512 1.094534 1.771571 1.779779 12 H 3.066242 2.491848 2.128731 3.061406 2.473299 13 C 2.876236 3.378423 3.166531 2.949151 4.171354 14 C 3.175210 3.388546 4.463702 4.239525 5.351344 15 H 2.594546 2.614067 4.490863 4.342475 5.214242 16 H 3.715478 4.254028 5.122004 4.683915 6.007816 17 H 4.075677 3.890722 5.144686 5.070103 6.065099 18 C 4.321403 4.889677 3.951169 3.631924 5.037539 19 H 4.615511 5.292881 3.556321 3.242752 4.629834 20 H 5.062967 5.307274 4.668742 4.536858 5.760982 21 H 4.738624 5.523330 4.700020 4.164077 5.747786 22 H 2.317769 3.382391 2.755671 2.223868 3.667962 23 C 5.144513 4.493292 3.945157 4.664684 4.692347 24 H 6.065376 5.217135 5.031456 5.757112 5.739671 25 H 5.479840 5.155615 3.891846 4.488550 4.728860 26 H 5.068264 4.342643 3.624241 4.530820 4.154054 27 C 4.216042 2.946819 4.549090 5.142575 5.178501 28 H 5.307841 3.980496 5.516692 6.147305 6.146047 29 H 4.079076 2.599299 4.322803 5.065041 4.739910 30 H 3.895573 2.623955 4.890751 5.309416 5.525461 31 H 4.632227 4.120935 4.452521 4.774254 5.400509 11 12 13 14 15 11 H 0.000000 12 H 2.463465 0.000000 13 C 3.492892 3.398462 0.000000 14 C 4.939561 4.289550 1.544451 0.000000 15 H 5.153520 4.113243 2.194754 1.094332 0.000000 16 H 5.608253 5.261164 2.185090 1.096975 1.773167 17 H 5.480516 4.628468 2.196887 1.096386 1.772583 18 C 3.898247 4.454689 1.540518 2.534906 3.496166 19 H 3.268925 4.394444 2.178580 3.488699 4.339213 20 H 4.493237 4.774258 2.195284 2.834220 3.848377 21 H 4.736882 5.402834 2.187138 2.751036 3.754511 22 H 3.289234 3.554971 1.096159 2.136831 2.493637 23 C 3.548277 2.752835 3.691368 4.547933 4.887479 24 H 4.621478 3.664392 4.538186 5.176867 5.521405 25 H 3.260169 3.287535 3.685279 4.769291 5.290002 26 H 3.233982 2.220374 4.204562 5.140522 5.305020 27 C 4.768956 2.822025 3.507073 3.516083 3.387012 28 H 5.608396 3.724583 4.381871 4.294779 4.254417 29 H 4.615762 2.318524 4.047502 4.209693 3.886836 30 H 5.291578 3.382279 3.377577 2.937249 2.613654 31 H 4.389162 3.553710 2.498304 2.822172 3.382079 16 17 18 19 20 16 H 0.000000 17 H 1.766118 0.000000 18 C 2.754842 2.819773 0.000000 19 H 3.747184 3.835860 1.094480 0.000000 20 H 3.155445 2.678497 1.096773 1.771343 0.000000 21 H 2.515122 3.123487 1.096970 1.780011 1.766859 22 H 2.467256 3.066205 2.128647 2.462528 3.061379 23 C 5.516372 4.320588 3.946322 3.893672 3.625111 24 H 6.145291 4.737231 4.692890 4.729949 4.154249 25 H 5.609945 4.614759 3.550895 3.262852 3.236945 26 H 6.145981 5.062153 4.666213 4.491529 4.531948 27 C 4.600043 3.172055 4.459351 4.936801 4.231586 28 H 5.331925 3.714036 5.116360 5.603639 4.674422 29 H 5.301210 4.071630 5.142705 5.480842 5.064462 30 H 3.970154 2.588895 4.486096 5.150727 4.333677 31 H 3.724631 2.318066 2.748639 3.282781 2.214682 21 22 23 24 25 21 H 0.000000 22 H 2.474127 0.000000 23 C 5.032500 4.452738 0.000000 24 H 5.739956 5.400514 1.096978 0.000000 25 H 4.624173 4.389956 1.094502 1.779983 0.000000 26 H 5.758583 4.774114 1.096826 1.767154 1.771619 27 C 5.346462 4.291863 2.535290 2.751095 3.488709 28 H 6.001383 5.263014 2.754355 2.514221 3.746550 29 H 6.062744 4.631986 2.822570 3.126208 3.838448 30 H 5.208632 4.117194 3.496148 3.753599 4.338484 31 H 3.660309 3.553000 2.128013 2.472818 2.461419 26 27 28 29 30 26 H 0.000000 27 C 2.835328 0.000000 28 H 3.155133 1.097052 0.000000 29 H 2.682353 1.096523 1.765905 0.000000 30 H 3.849951 1.094434 1.773066 1.772946 0.000000 31 H 3.061069 2.136132 2.467051 3.066415 2.491521 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915302 1.131367 -0.050069 2 7 0 -0.000791 0.000129 -0.226292 3 6 0 -1.438668 0.226876 -0.049079 4 6 0 -2.018676 -0.238651 1.304570 5 1 0 -3.080383 0.027084 1.378974 6 1 0 -1.947250 -1.326777 1.419539 7 1 0 -1.493985 0.225718 2.145277 8 6 0 -2.250240 -0.365989 -1.216628 9 1 0 -2.171953 -1.459526 -1.248003 10 1 0 -3.314339 -0.117607 -1.120033 11 1 0 -1.885688 0.024736 -2.171845 12 1 0 -1.576766 1.313358 -0.095146 13 6 0 0.522734 -1.358708 -0.053855 14 6 0 1.210993 -1.632551 1.301372 15 1 0 0.543769 -1.411621 2.140160 16 1 0 1.510657 -2.685299 1.374005 17 1 0 2.117411 -1.027329 1.420425 18 6 0 1.447565 -1.758100 -1.219347 19 1 0 0.930183 -1.635603 -2.176006 20 1 0 2.353688 -1.140700 -1.245221 21 1 0 1.767479 -2.803151 -1.125194 22 1 0 -0.347985 -2.022474 -0.107030 23 6 0 0.800970 2.134885 -1.212987 24 1 0 1.547770 2.932592 -1.116480 25 1 0 0.953490 1.627162 -2.170530 26 1 0 -0.185927 2.612813 -1.238407 27 6 0 0.810115 1.860600 1.307405 28 1 0 1.572217 2.646265 1.381264 29 1 0 -0.166797 2.343200 1.430293 30 1 0 0.954333 1.169582 2.143755 31 1 0 1.925045 0.708301 -0.104046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634173 1.1619649 0.9330983 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8456667250 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 -0.000494 -0.000416 -0.029974 Ang= -3.44 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351286514 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 -0.000009566 -0.000030240 -0.000120565 2 7 0.000041246 0.000045281 0.000028480 3 6 0.000087324 -0.000055130 0.000036125 4 6 -0.000040466 0.000036344 -0.000014594 5 1 0.000021720 -0.000001284 -0.000011594 6 1 -0.000050195 0.000016213 -0.000006949 7 1 -0.000074261 -0.000064454 -0.000037129 8 6 -0.000003610 0.000032568 -0.000009482 9 1 -0.000044723 0.000017921 0.000025486 10 1 0.000000088 -0.000014229 -0.000003158 11 1 0.000026200 0.000016771 0.000006419 12 1 -0.000051438 -0.000032671 -0.000017152 13 6 0.000011498 0.000122958 0.000076752 14 6 -0.000092126 -0.000053329 -0.000054488 15 1 0.000061206 -0.000088403 0.000007498 16 1 -0.000011442 0.000019098 0.000005747 17 1 -0.000002310 0.000021139 0.000013779 18 6 0.000005333 0.000017797 -0.000005600 19 1 0.000028482 0.000016681 -0.000010151 20 1 -0.000026256 0.000001323 -0.000067566 21 1 0.000016981 -0.000019351 0.000023910 22 1 0.000045249 -0.000049918 0.000026598 23 6 0.000068437 0.000048395 -0.000062692 24 1 -0.000004535 -0.000002070 0.000018096 25 1 0.000025917 0.000035534 0.000022815 26 1 -0.000005067 -0.000011631 -0.000011052 27 6 -0.000030984 -0.000008010 0.000065684 28 1 0.000008191 0.000024718 -0.000011142 29 1 0.000021670 0.000004123 -0.000000667 30 1 -0.000003514 -0.000010022 0.000027756 31 1 -0.000019047 -0.000036123 0.000058835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122958 RMS 0.000039800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144667 RMS 0.000037705 Search for a local minimum. Step number 36 out of a maximum of 169 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 1.23D-05 DEPred=-7.71D-07 R=-1.60D+01 Trust test=-1.60D+01 RLast= 1.02D-02 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00262 0.00294 0.00308 0.00375 0.00500 Eigenvalues --- 0.00660 0.00851 0.01532 0.02125 0.02381 Eigenvalues --- 0.03919 0.04569 0.04658 0.05128 0.05268 Eigenvalues --- 0.05320 0.05337 0.05374 0.05410 0.05435 Eigenvalues --- 0.05469 0.05493 0.05511 0.05538 0.05664 Eigenvalues --- 0.05932 0.06095 0.06232 0.06437 0.06712 Eigenvalues --- 0.07223 0.14575 0.14898 0.15136 0.15399 Eigenvalues --- 0.15685 0.15869 0.15916 0.16003 0.16020 Eigenvalues --- 0.16131 0.16206 0.16217 0.16327 0.16455 Eigenvalues --- 0.16780 0.17019 0.17613 0.17901 0.19376 Eigenvalues --- 0.20004 0.20856 0.22961 0.23228 0.26170 Eigenvalues --- 0.27471 0.27937 0.28451 0.28729 0.29262 Eigenvalues --- 0.29335 0.30750 0.31340 0.32058 0.32066 Eigenvalues --- 0.32096 0.32122 0.32146 0.32212 0.32231 Eigenvalues --- 0.32333 0.32385 0.32402 0.32474 0.32605 Eigenvalues --- 0.32633 0.32729 0.32808 0.32900 0.33235 Eigenvalues --- 0.33900 0.35228 0.36541 0.42416 0.43862 Eigenvalues --- 0.57606 0.66074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.52434092D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54094 0.19064 0.07791 0.21601 -0.02549 Iteration 1 RMS(Cart)= 0.00143468 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77087 0.00000 0.00003 0.00005 0.00008 2.77095 R2 2.91073 0.00009 0.00017 -0.00001 0.00016 2.91088 R3 2.91874 0.00000 0.00006 -0.00005 0.00001 2.91875 R4 2.07137 -0.00001 0.00005 -0.00004 0.00000 2.07137 R5 2.77108 -0.00010 -0.00011 0.00005 -0.00007 2.77102 R6 2.77104 -0.00002 -0.00007 0.00011 0.00004 2.77109 R7 2.91869 -0.00003 0.00004 -0.00005 -0.00001 2.91867 R8 2.91123 0.00004 -0.00001 -0.00001 -0.00003 2.91120 R9 2.07150 0.00000 -0.00003 0.00002 -0.00002 2.07148 R10 2.07300 0.00002 0.00003 -0.00001 0.00003 2.07303 R11 2.07211 0.00002 0.00003 0.00000 0.00004 2.07215 R12 2.06813 0.00010 0.00003 0.00004 0.00007 2.06820 R13 2.07262 0.00004 0.00004 0.00000 0.00003 2.07265 R14 2.07296 0.00000 0.00001 0.00000 0.00001 2.07297 R15 2.06837 0.00002 0.00000 0.00002 0.00002 2.06839 R16 2.91859 0.00008 0.00015 0.00003 0.00018 2.91877 R17 2.91116 0.00003 -0.00001 -0.00001 -0.00003 2.91113 R18 2.07144 0.00004 0.00001 0.00001 0.00002 2.07146 R19 2.06799 0.00010 0.00008 0.00001 0.00010 2.06809 R20 2.07298 0.00002 0.00003 -0.00001 0.00003 2.07301 R21 2.07187 -0.00002 0.00010 -0.00004 0.00005 2.07192 R22 2.06827 0.00003 0.00005 0.00000 0.00005 2.06832 R23 2.07260 0.00007 0.00006 0.00002 0.00008 2.07268 R24 2.07297 0.00000 0.00001 -0.00001 0.00000 2.07297 R25 2.07299 -0.00001 0.00000 0.00000 -0.00001 2.07298 R26 2.06831 0.00003 0.00003 0.00001 0.00004 2.06835 R27 2.07270 0.00000 -0.00001 -0.00001 -0.00001 2.07269 R28 2.07313 0.00000 -0.00001 0.00000 -0.00001 2.07311 R29 2.07213 0.00002 -0.00003 0.00003 0.00000 2.07213 R30 2.06818 0.00003 0.00002 -0.00003 0.00000 2.06818 A1 1.94500 0.00004 -0.00008 -0.00002 -0.00011 1.94489 A2 2.01234 -0.00010 -0.00002 0.00001 -0.00001 2.01233 A3 1.84611 0.00000 -0.00012 0.00003 -0.00008 1.84603 A4 1.92933 0.00006 -0.00004 0.00004 -0.00001 1.92932 A5 1.85736 0.00000 0.00024 0.00002 0.00025 1.85762 A6 1.86319 0.00000 0.00006 -0.00008 -0.00002 1.86317 A7 2.07009 0.00001 -0.00019 -0.00001 -0.00019 2.06989 A8 2.06887 0.00007 0.00019 0.00000 0.00019 2.06906 A9 2.07049 -0.00010 -0.00018 -0.00008 -0.00026 2.07023 A10 2.01256 -0.00014 -0.00005 -0.00007 -0.00012 2.01245 A11 1.94493 0.00000 0.00000 -0.00001 -0.00001 1.94491 A12 1.84597 0.00004 -0.00010 -0.00003 -0.00013 1.84584 A13 1.92879 0.00011 -0.00004 0.00014 0.00010 1.92890 A14 1.86321 0.00000 0.00020 -0.00018 0.00003 1.86323 A15 1.85794 0.00000 0.00000 0.00014 0.00014 1.85808 A16 1.92824 -0.00002 -0.00007 -0.00001 -0.00008 1.92817 A17 1.94608 -0.00003 -0.00002 0.00003 0.00001 1.94609 A18 1.94478 0.00000 0.00005 0.00000 0.00004 1.94482 A19 1.87164 0.00004 0.00000 0.00006 0.00006 1.87169 A20 1.88507 0.00002 0.00000 -0.00003 -0.00003 1.88504 A21 1.88525 0.00000 0.00006 -0.00006 0.00000 1.88525 A22 1.94741 -0.00003 0.00003 -0.00005 -0.00002 1.94739 A23 1.93601 -0.00001 -0.00015 0.00007 -0.00009 1.93592 A24 1.92684 0.00004 -0.00003 0.00004 0.00001 1.92685 A25 1.87289 0.00002 -0.00006 0.00004 -0.00003 1.87286 A26 1.88303 -0.00001 0.00008 0.00000 0.00008 1.88310 A27 1.89558 -0.00001 0.00015 -0.00009 0.00006 1.89564 A28 2.01152 -0.00007 0.00009 0.00008 0.00017 2.01168 A29 1.94509 0.00001 -0.00004 -0.00006 -0.00010 1.94499 A30 1.84609 -0.00001 -0.00012 -0.00006 -0.00018 1.84591 A31 1.92876 0.00006 0.00010 0.00001 0.00011 1.92887 A32 1.86417 0.00000 -0.00016 -0.00001 -0.00016 1.86401 A33 1.85790 0.00002 0.00011 0.00003 0.00015 1.85805 A34 1.94451 -0.00006 -0.00007 0.00001 -0.00006 1.94444 A35 1.92836 0.00000 0.00000 -0.00007 -0.00007 1.92829 A36 1.94532 0.00001 0.00023 0.00002 0.00025 1.94557 A37 1.88552 0.00003 -0.00004 -0.00004 -0.00008 1.88544 A38 1.88535 0.00002 -0.00003 0.00006 0.00004 1.88539 A39 1.87206 0.00000 -0.00010 0.00001 -0.00009 1.87197 A40 1.92675 0.00001 -0.00003 0.00007 0.00004 1.92679 A41 1.94753 0.00001 -0.00002 0.00004 0.00001 1.94755 A42 1.93599 -0.00004 -0.00009 -0.00002 -0.00011 1.93588 A43 1.88275 -0.00001 0.00012 -0.00005 0.00008 1.88283 A44 1.89601 0.00001 -0.00001 -0.00005 -0.00006 1.89594 A45 1.87273 0.00002 0.00004 0.00001 0.00004 1.87277 A46 1.93565 -0.00003 0.00000 0.00006 0.00006 1.93571 A47 1.92618 0.00000 0.00011 -0.00009 0.00003 1.92621 A48 1.94784 0.00000 -0.00011 -0.00001 -0.00012 1.94772 A49 1.89592 0.00002 0.00005 0.00001 0.00006 1.89598 A50 1.87311 0.00000 -0.00007 0.00002 -0.00005 1.87305 A51 1.88309 0.00000 0.00002 0.00001 0.00003 1.88312 A52 1.92835 -0.00002 -0.00015 -0.00003 -0.00018 1.92818 A53 1.94654 -0.00002 -0.00004 0.00010 0.00006 1.94660 A54 1.94395 0.00001 0.00017 -0.00002 0.00016 1.94411 A55 1.87147 0.00002 -0.00002 0.00000 -0.00002 1.87145 A56 1.88514 0.00002 0.00004 -0.00003 0.00002 1.88515 A57 1.88562 0.00000 -0.00002 -0.00002 -0.00004 1.88558 D1 -1.25048 -0.00006 -0.00066 -0.00026 -0.00092 -1.25140 D2 2.29929 0.00002 -0.00014 -0.00002 -0.00016 2.29913 D3 0.96707 -0.00002 -0.00081 -0.00022 -0.00103 0.96604 D4 -1.76634 0.00005 -0.00030 0.00002 -0.00028 -1.76662 D5 3.02130 -0.00008 -0.00083 -0.00029 -0.00112 3.02018 D6 0.28789 0.00000 -0.00032 -0.00005 -0.00036 0.28752 D7 -3.05815 -0.00002 0.00084 0.00073 0.00157 -3.05659 D8 -0.95624 -0.00001 0.00097 0.00072 0.00169 -0.95455 D9 1.13751 -0.00001 0.00100 0.00067 0.00167 1.13919 D10 0.96307 0.00003 0.00097 0.00070 0.00167 0.96474 D11 3.06498 0.00004 0.00111 0.00069 0.00180 3.06678 D12 -1.12445 0.00004 0.00114 0.00064 0.00178 -1.12267 D13 -1.05369 0.00000 0.00080 0.00076 0.00156 -1.05214 D14 1.04821 0.00000 0.00093 0.00076 0.00169 1.04990 D15 -3.14121 0.00001 0.00096 0.00070 0.00166 -3.13955 D16 3.07553 -0.00002 -0.00140 0.00002 -0.00138 3.07415 D17 -1.12791 -0.00003 -0.00155 0.00006 -0.00149 -1.12940 D18 0.98030 -0.00004 -0.00147 0.00009 -0.00139 0.97891 D19 -0.98221 0.00000 -0.00157 0.00003 -0.00154 -0.98375 D20 1.09754 -0.00001 -0.00172 0.00007 -0.00165 1.09589 D21 -3.07744 -0.00001 -0.00164 0.00010 -0.00155 -3.07899 D22 1.03091 0.00004 -0.00128 0.00002 -0.00126 1.02965 D23 3.11065 0.00003 -0.00143 0.00006 -0.00137 3.10929 D24 -1.06433 0.00002 -0.00135 0.00009 -0.00126 -1.06559 D25 -1.77009 0.00006 0.00180 -0.00040 0.00140 -1.76869 D26 2.29617 0.00002 0.00189 -0.00053 0.00137 2.29753 D27 0.28419 0.00000 0.00195 -0.00068 0.00128 0.28547 D28 0.96294 0.00003 0.00137 -0.00062 0.00075 0.96369 D29 -1.25399 -0.00001 0.00147 -0.00075 0.00071 -1.25327 D30 3.01722 -0.00004 0.00153 -0.00090 0.00063 3.01785 D31 0.96738 0.00001 -0.00030 0.00091 0.00060 0.96798 D32 -1.24876 -0.00002 -0.00049 0.00088 0.00039 -1.24836 D33 3.02234 -0.00004 -0.00053 0.00091 0.00037 3.02272 D34 -1.76594 0.00006 0.00021 0.00113 0.00135 -1.76460 D35 2.30111 0.00003 0.00003 0.00111 0.00114 2.30224 D36 0.28902 0.00001 -0.00002 0.00113 0.00111 0.29014 D37 3.07689 0.00000 -0.00011 0.00025 0.00015 3.07704 D38 -1.12671 0.00001 -0.00018 0.00035 0.00017 -1.12654 D39 0.98127 -0.00001 -0.00009 0.00030 0.00021 0.98148 D40 -0.98123 -0.00002 -0.00019 0.00031 0.00012 -0.98111 D41 1.09835 -0.00001 -0.00026 0.00040 0.00015 1.09850 D42 -3.07685 -0.00003 -0.00016 0.00035 0.00019 -3.07667 D43 1.03231 0.00004 -0.00010 0.00045 0.00035 1.03266 D44 3.11189 0.00005 -0.00017 0.00055 0.00038 3.11227 D45 -1.06332 0.00003 -0.00008 0.00049 0.00042 -1.06290 D46 1.13928 -0.00005 0.00122 -0.00025 0.00097 1.14026 D47 -3.05670 -0.00005 0.00106 -0.00019 0.00086 -3.05584 D48 -0.95456 -0.00005 0.00112 -0.00023 0.00089 -0.95367 D49 -1.12249 0.00005 0.00132 -0.00026 0.00106 -1.12143 D50 0.96471 0.00005 0.00115 -0.00021 0.00095 0.96566 D51 3.06686 0.00005 0.00122 -0.00025 0.00097 3.06782 D52 -3.13932 -0.00001 0.00110 -0.00020 0.00090 -3.13843 D53 -1.05212 -0.00001 0.00094 -0.00015 0.00079 -1.05134 D54 1.05002 -0.00001 0.00100 -0.00019 0.00081 1.05083 D55 0.97809 -0.00003 0.00025 -0.00072 -0.00046 0.97762 D56 3.07417 -0.00003 0.00016 -0.00081 -0.00065 3.07352 D57 -1.12932 -0.00003 0.00018 -0.00082 -0.00064 -1.12996 D58 -3.08072 -0.00003 0.00037 -0.00073 -0.00036 -3.08108 D59 -0.98464 -0.00002 0.00027 -0.00082 -0.00054 -0.98518 D60 1.09506 -0.00002 0.00029 -0.00083 -0.00054 1.09452 D61 -1.06671 0.00002 0.00047 -0.00069 -0.00022 -1.06693 D62 1.02937 0.00003 0.00037 -0.00078 -0.00041 1.02897 D63 3.10907 0.00003 0.00039 -0.00079 -0.00040 3.10867 D64 -0.95674 -0.00001 0.00154 0.00044 0.00198 -0.95476 D65 1.13677 -0.00001 0.00166 0.00045 0.00211 1.13889 D66 -3.05935 -0.00001 0.00163 0.00047 0.00210 -3.05724 D67 3.06598 0.00003 0.00137 0.00037 0.00174 3.06773 D68 -1.12369 0.00003 0.00149 0.00039 0.00188 -1.12181 D69 0.96338 0.00003 0.00146 0.00040 0.00187 0.96524 D70 1.04805 -0.00001 0.00144 0.00036 0.00180 1.04985 D71 3.14157 -0.00001 0.00156 0.00037 0.00193 -3.13969 D72 -1.05455 0.00000 0.00153 0.00039 0.00192 -1.05263 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007058 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-3.456376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297140 -0.167072 0.098367 2 7 0 0.141836 0.303453 1.415944 3 6 0 1.337959 -0.298562 2.013502 4 6 0 1.068884 -1.360476 3.102265 5 1 0 2.011165 -1.804041 3.446879 6 1 0 0.576516 -0.921976 3.978435 7 1 0 0.433036 -2.167535 2.725217 8 6 0 2.308273 0.777480 2.536846 9 1 0 1.872255 1.343356 3.369098 10 1 0 3.237146 0.322763 2.902590 11 1 0 2.556343 1.486992 1.741183 12 1 0 1.854852 -0.810569 1.193573 13 6 0 -0.844992 0.931303 2.300416 14 6 0 -2.098849 0.080060 2.598501 15 1 0 -1.829774 -0.893929 3.018764 16 1 0 -2.748573 0.592708 3.318527 17 1 0 -2.690963 -0.093390 1.692167 18 6 0 -1.249140 2.328046 1.791567 19 1 0 -0.362565 2.954595 1.652392 20 1 0 -1.775239 2.270875 0.830863 21 1 0 -1.921055 2.824568 2.502438 22 1 0 -0.332102 1.085608 3.256829 23 6 0 0.653858 0.310304 -1.015396 24 1 0 0.271982 0.027505 -2.004107 25 1 0 0.764256 1.398712 -0.981377 26 1 0 1.651703 -0.133061 -0.911737 27 6 0 -0.540432 -1.688341 -0.011844 28 1 0 -0.930118 -1.943707 -1.005040 29 1 0 0.387444 -2.255510 0.128606 30 1 0 -1.263808 -2.031943 0.734109 31 1 0 -1.260940 0.321215 -0.086420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466323 0.000000 3 C 2.521622 1.466358 0.000000 4 C 3.509079 2.543964 1.544496 0.000000 5 H 4.384116 3.472840 2.185005 1.096998 0.000000 6 H 4.048220 2.873497 2.197590 1.096532 1.766015 7 H 3.381619 2.811543 2.195104 1.094446 1.772968 8 C 3.691413 2.484868 1.540540 2.535081 2.753304 9 H 4.205395 2.809014 2.195224 2.833251 3.151421 10 H 4.538147 3.433865 2.187106 2.752185 2.514473 11 H 3.684716 2.708577 2.178719 3.489004 3.746667 12 H 2.498926 2.055461 1.096182 2.136177 2.467552 13 C 2.521029 1.466395 2.521936 3.091623 4.117538 14 C 3.091585 2.543425 3.506740 3.516170 4.600196 15 H 3.377278 2.808914 3.376321 2.937151 3.970441 16 H 4.117793 3.472456 4.381460 4.293562 5.330665 17 H 2.876807 2.873766 4.046920 4.210740 5.302391 18 C 3.162095 2.484931 3.693427 4.549325 5.517590 19 H 3.487704 2.709037 3.688524 4.771898 5.612432 20 H 2.943622 2.808602 4.206261 5.141498 6.146978 21 H 4.167321 3.433949 4.540283 5.178235 6.146409 22 H 3.397986 2.055538 2.500178 2.823114 3.725197 23 C 1.540374 2.484679 3.164322 4.463057 5.120999 24 H 2.186814 3.433633 4.169390 5.351316 6.007709 25 H 2.178092 2.708163 3.489867 4.937818 5.605521 26 H 2.195325 2.808619 2.946668 4.237740 4.681765 27 C 1.544538 2.543877 3.092226 3.520663 4.299628 28 H 2.185086 3.472748 4.118528 4.605011 5.337625 29 H 2.197986 2.875040 2.878534 3.179323 3.721724 30 H 2.194620 2.809770 3.377964 3.391236 4.258698 31 H 1.096121 2.055528 3.398245 4.292304 5.263800 6 7 8 9 10 6 H 0.000000 7 H 1.772726 0.000000 8 C 2.822289 3.496442 0.000000 9 H 2.679918 3.848673 1.096801 0.000000 10 H 3.128221 3.754474 1.096969 1.766965 0.000000 11 H 3.837725 4.339622 1.094543 1.771641 1.779828 12 H 3.066271 2.491757 2.128819 3.061471 2.473038 13 C 2.875948 3.378847 3.165855 2.948779 4.170945 14 C 3.172676 3.387947 4.462389 4.237853 5.350160 15 H 2.590750 2.613150 4.488795 4.339723 5.212246 16 H 3.712946 4.253657 5.120240 4.681675 6.006222 17 H 4.073082 3.889555 5.144342 5.069447 6.064716 18 C 4.321812 4.889956 3.951567 3.633363 5.038084 19 H 4.617375 5.293406 3.557452 3.246165 4.631139 20 H 5.062831 5.307027 4.670725 4.539509 5.762915 21 H 4.738462 5.523809 4.698826 4.163447 5.746841 22 H 2.318770 3.383930 2.754069 2.222213 3.667008 23 C 5.144205 4.492286 3.946360 4.666420 4.692989 24 H 6.065070 5.216382 5.032812 5.758791 5.740649 25 H 5.479104 5.154286 3.892018 4.489695 4.728430 26 H 5.068747 4.341851 3.626691 4.533652 4.155779 27 C 4.213931 2.944277 4.548759 5.142277 5.177698 28 H 5.305555 3.977827 5.516973 6.147452 6.145937 29 H 4.078633 2.598501 4.322988 5.065303 4.739544 30 H 3.891590 2.619576 4.889015 5.307607 5.523181 31 H 4.630855 4.119313 4.452974 4.775174 5.400644 11 12 13 14 15 11 H 0.000000 12 H 2.463889 0.000000 13 C 3.491505 3.398291 0.000000 14 C 4.938143 4.289382 1.544547 0.000000 15 H 5.151603 4.112754 2.194832 1.094384 0.000000 16 H 5.606236 5.260812 2.185135 1.096990 1.773172 17 H 5.480348 4.628971 2.197173 1.096414 1.772672 18 C 3.897642 4.454579 1.540504 2.535071 3.496322 19 H 3.268297 4.393622 2.178619 3.488947 4.339448 20 H 4.495081 4.775397 2.195313 2.833538 3.847839 21 H 4.734523 5.402298 2.187048 2.751937 3.755282 22 H 3.286549 3.554614 1.096171 2.136800 2.493644 23 C 3.550038 2.752868 3.691449 4.548698 4.888052 24 H 4.623376 3.665106 4.537995 5.177606 5.522287 25 H 3.260629 3.286446 3.684876 4.769878 5.290209 26 H 3.237427 2.220949 4.205268 5.141384 5.305510 27 C 4.769261 2.821506 3.507397 3.517074 3.387931 28 H 5.609532 3.724776 4.381663 4.295006 4.254693 29 H 4.616367 2.318468 4.048634 4.211523 3.888827 30 H 5.290619 3.380666 3.377802 2.938334 2.614391 31 H 4.389853 3.553516 2.498441 2.822950 3.382649 16 17 18 19 20 16 H 0.000000 17 H 1.766096 0.000000 18 C 2.755231 2.819944 0.000000 19 H 3.748005 3.835782 1.094508 0.000000 20 H 3.154694 2.677712 1.096814 1.771449 0.000000 21 H 2.516343 3.124704 1.096968 1.779993 1.766919 22 H 2.467000 3.066337 2.128756 2.463383 3.061505 23 C 5.517171 4.322232 3.946103 3.891335 3.626709 24 H 6.146026 4.738787 4.691849 4.726573 4.154620 25 H 5.610595 4.616572 3.550583 3.259944 3.239430 26 H 6.146893 5.063658 4.666882 4.490618 4.534257 27 C 4.601135 3.173690 4.459364 4.935400 4.232055 28 H 5.332299 3.714725 5.115727 5.601556 4.674128 29 H 5.303069 4.073828 5.143232 5.479930 5.065424 30 H 3.971465 2.590875 4.486417 5.149858 4.334185 31 H 3.725644 2.319534 2.748517 3.281041 2.215193 21 22 23 24 25 21 H 0.000000 22 H 2.473431 0.000000 23 C 5.032579 4.452540 0.000000 24 H 5.739505 5.400180 1.096975 0.000000 25 H 4.623951 4.388897 1.094522 1.780034 0.000000 26 H 5.759232 4.774680 1.096818 1.767111 1.771649 27 C 5.347343 4.292134 2.535356 2.751955 3.488854 28 H 6.001734 5.262879 2.754932 2.515722 3.747430 29 H 6.063946 4.633205 2.821900 3.126333 3.837628 30 H 5.210053 4.117197 3.496330 3.754704 4.338816 31 H 3.661244 3.553076 2.128278 2.472577 2.462390 26 27 28 29 30 26 H 0.000000 27 C 2.834459 0.000000 28 H 3.154828 1.097044 0.000000 29 H 2.680570 1.096522 1.765883 0.000000 30 H 3.848995 1.094431 1.773069 1.772921 0.000000 31 H 3.061209 2.136121 2.466411 3.066418 2.492113 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931344 1.118395 -0.049376 2 7 0 -0.000454 0.000201 -0.226853 3 6 0 -1.435041 0.247305 -0.050489 4 6 0 -2.021972 -0.208903 1.303340 5 1 0 -3.079921 0.071668 1.377015 6 1 0 -1.965697 -1.297830 1.419329 7 1 0 -1.491246 0.248928 2.143895 8 6 0 -2.254333 -0.335053 -1.217916 9 1 0 -2.192204 -1.429686 -1.247742 10 1 0 -3.314720 -0.070857 -1.122411 11 1 0 -1.883308 0.049009 -2.173354 12 1 0 -1.557662 1.335594 -0.097444 13 6 0 0.503333 -1.366031 -0.053870 14 6 0 1.185175 -1.650312 1.302560 15 1 0 0.519741 -1.419745 2.140244 16 1 0 1.468983 -2.707443 1.375448 17 1 0 2.100360 -1.058763 1.423513 18 6 0 1.424283 -1.778198 -1.217967 19 1 0 0.910990 -1.646177 -2.175594 20 1 0 2.340159 -1.175166 -1.240899 21 1 0 1.727354 -2.828334 -1.124674 22 1 0 -0.376815 -2.017129 -0.108662 23 6 0 0.832763 2.123315 -1.212634 24 1 0 1.591616 2.909560 -1.116113 25 1 0 0.977701 1.613079 -2.170042 26 1 0 -0.146696 2.616276 -1.238341 27 6 0 0.834450 1.849227 1.307862 28 1 0 1.608444 2.623027 1.383181 29 1 0 -0.135127 2.346916 1.428636 30 1 0 0.966183 1.156243 2.144641 31 1 0 1.935032 0.680956 -0.101703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1632646 1.1621850 0.9331581 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8508850135 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000067 0.000459 0.007129 Ang= 0.82 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351286136 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 -0.000007634 0.000003517 -0.000040490 2 7 0.000000907 -0.000001240 -0.000002909 3 6 0.000052396 -0.000053053 0.000028620 4 6 -0.000002688 0.000011749 0.000000246 5 1 0.000011374 -0.000005058 -0.000002679 6 1 -0.000030452 0.000005201 0.000002780 7 1 -0.000045672 -0.000033743 -0.000020332 8 6 -0.000003413 0.000016701 -0.000005901 9 1 -0.000023494 0.000023358 0.000009783 10 1 -0.000002644 -0.000007954 -0.000001766 11 1 0.000025835 0.000004778 0.000004247 12 1 -0.000029767 -0.000031369 -0.000021914 13 6 0.000019885 0.000069862 0.000066199 14 6 -0.000068883 -0.000055988 -0.000057357 15 1 0.000034470 -0.000039936 -0.000019504 16 1 -0.000008424 0.000020557 0.000001793 17 1 0.000026951 0.000028184 0.000031359 18 6 -0.000009175 0.000032287 -0.000019676 19 1 0.000010101 0.000001669 -0.000004215 20 1 -0.000009055 0.000004275 -0.000030199 21 1 0.000000783 -0.000017970 0.000014967 22 1 0.000023876 -0.000021007 0.000019149 23 6 0.000019901 0.000039468 -0.000028819 24 1 -0.000004946 -0.000003082 0.000006098 25 1 0.000015063 0.000017791 0.000019283 26 1 0.000009867 -0.000011258 -0.000011011 27 6 -0.000038195 -0.000013251 0.000024806 28 1 0.000009173 0.000016158 -0.000013641 29 1 0.000021577 0.000003405 0.000012717 30 1 -0.000014623 0.000010831 0.000006273 31 1 0.000016904 -0.000014879 0.000032092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069862 RMS 0.000025117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079440 RMS 0.000020997 Search for a local minimum. Step number 37 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 3.79D-07 DEPred=-3.46D-07 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.02D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00217 0.00260 0.00288 0.00343 0.00433 Eigenvalues --- 0.00523 0.00870 0.01454 0.01920 0.02313 Eigenvalues --- 0.03906 0.04557 0.04707 0.05063 0.05228 Eigenvalues --- 0.05250 0.05312 0.05378 0.05411 0.05428 Eigenvalues --- 0.05471 0.05489 0.05515 0.05557 0.05609 Eigenvalues --- 0.05853 0.05968 0.06245 0.06513 0.06666 Eigenvalues --- 0.07071 0.14572 0.14852 0.15026 0.15414 Eigenvalues --- 0.15751 0.15823 0.15911 0.15994 0.16007 Eigenvalues --- 0.16041 0.16190 0.16236 0.16310 0.16437 Eigenvalues --- 0.16795 0.17023 0.17613 0.18010 0.19289 Eigenvalues --- 0.19761 0.21208 0.22879 0.23595 0.26238 Eigenvalues --- 0.27436 0.27878 0.28418 0.28653 0.28770 Eigenvalues --- 0.29547 0.30683 0.31472 0.32046 0.32082 Eigenvalues --- 0.32099 0.32114 0.32148 0.32196 0.32234 Eigenvalues --- 0.32276 0.32351 0.32395 0.32446 0.32499 Eigenvalues --- 0.32578 0.32649 0.32693 0.33038 0.33224 Eigenvalues --- 0.33878 0.35103 0.35653 0.41754 0.44379 Eigenvalues --- 0.56708 0.60675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.85545572D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18759 -0.30572 -0.31432 -0.79684 0.22929 Iteration 1 RMS(Cart)= 0.00255929 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77095 -0.00003 0.00008 -0.00006 0.00002 2.77097 R2 2.91088 0.00004 -0.00002 0.00006 0.00005 2.91093 R3 2.91875 0.00000 -0.00005 0.00004 -0.00002 2.91874 R4 2.07137 -0.00003 -0.00006 -0.00002 -0.00008 2.07129 R5 2.77102 -0.00002 0.00014 0.00001 0.00015 2.77117 R6 2.77109 0.00000 0.00021 -0.00003 0.00017 2.77126 R7 2.91867 0.00000 0.00001 0.00000 0.00001 2.91869 R8 2.91120 0.00004 0.00000 -0.00006 -0.00006 2.91114 R9 2.07148 0.00002 0.00004 -0.00002 0.00001 2.07150 R10 2.07303 0.00001 -0.00002 0.00001 -0.00001 2.07301 R11 2.07215 0.00002 -0.00004 0.00007 0.00003 2.07218 R12 2.06820 0.00005 0.00007 0.00005 0.00012 2.06832 R13 2.07265 0.00003 0.00001 0.00000 0.00002 2.07267 R14 2.07297 0.00000 -0.00002 0.00004 0.00002 2.07299 R15 2.06839 0.00001 0.00003 -0.00001 0.00003 2.06841 R16 2.91877 0.00003 0.00007 0.00010 0.00017 2.91894 R17 2.91113 0.00003 0.00003 0.00001 0.00003 2.91117 R18 2.07146 0.00002 0.00000 0.00007 0.00007 2.07153 R19 2.06809 0.00004 0.00002 0.00002 0.00004 2.06812 R20 2.07301 0.00002 0.00000 0.00003 0.00003 2.07304 R21 2.07192 -0.00005 -0.00016 0.00003 -0.00013 2.07179 R22 2.06832 0.00001 0.00001 0.00002 0.00003 2.06835 R23 2.07268 0.00003 0.00003 0.00001 0.00005 2.07273 R24 2.07297 0.00000 -0.00003 0.00000 -0.00002 2.07295 R25 2.07298 0.00000 -0.00001 0.00000 -0.00001 2.07297 R26 2.06835 0.00002 0.00000 0.00004 0.00004 2.06838 R27 2.07269 0.00001 -0.00001 0.00002 0.00001 2.07270 R28 2.07311 0.00000 0.00001 0.00000 0.00000 2.07312 R29 2.07213 0.00002 0.00002 -0.00003 -0.00001 2.07212 R30 2.06818 0.00001 -0.00004 -0.00001 -0.00005 2.06813 A1 1.94489 0.00001 0.00011 -0.00013 -0.00002 1.94487 A2 2.01233 -0.00005 -0.00004 -0.00001 -0.00005 2.01228 A3 1.84603 0.00000 -0.00003 -0.00004 -0.00008 1.84595 A4 1.92932 0.00004 0.00001 0.00014 0.00015 1.92948 A5 1.85762 -0.00001 -0.00001 0.00000 -0.00001 1.85761 A6 1.86317 0.00000 -0.00005 0.00005 0.00000 1.86317 A7 2.06989 0.00003 -0.00004 -0.00022 -0.00026 2.06963 A8 2.06906 -0.00001 -0.00014 -0.00001 -0.00015 2.06891 A9 2.07023 -0.00003 -0.00017 -0.00004 -0.00021 2.07001 A10 2.01245 -0.00005 -0.00001 0.00009 0.00008 2.01253 A11 1.94491 -0.00003 -0.00013 -0.00017 -0.00029 1.94462 A12 1.84584 0.00002 -0.00003 -0.00020 -0.00023 1.84561 A13 1.92890 0.00006 0.00018 0.00017 0.00035 1.92925 A14 1.86323 -0.00001 -0.00016 -0.00008 -0.00024 1.86299 A15 1.85808 0.00001 0.00015 0.00018 0.00033 1.85842 A16 1.92817 -0.00001 0.00000 -0.00012 -0.00012 1.92805 A17 1.94609 -0.00001 0.00005 0.00022 0.00027 1.94635 A18 1.94482 0.00000 -0.00003 -0.00005 -0.00008 1.94474 A19 1.87169 0.00001 0.00008 0.00000 0.00007 1.87177 A20 1.88504 0.00001 0.00003 -0.00006 -0.00003 1.88500 A21 1.88525 0.00000 -0.00012 0.00001 -0.00011 1.88514 A22 1.94739 -0.00001 -0.00005 -0.00002 -0.00007 1.94732 A23 1.93592 -0.00001 0.00006 0.00009 0.00016 1.93608 A24 1.92685 0.00002 0.00006 -0.00006 0.00000 1.92684 A25 1.87286 0.00001 0.00013 0.00001 0.00014 1.87300 A26 1.88310 -0.00001 -0.00006 -0.00002 -0.00008 1.88302 A27 1.89564 -0.00001 -0.00015 0.00001 -0.00015 1.89550 A28 2.01168 -0.00008 0.00008 -0.00010 -0.00002 2.01166 A29 1.94499 0.00005 -0.00006 -0.00011 -0.00017 1.94482 A30 1.84591 0.00000 -0.00006 0.00005 -0.00002 1.84589 A31 1.92887 0.00001 -0.00012 0.00000 -0.00011 1.92876 A32 1.86401 0.00002 0.00013 0.00004 0.00017 1.86418 A33 1.85805 0.00000 0.00004 0.00015 0.00019 1.85824 A34 1.94444 -0.00003 0.00006 -0.00009 -0.00003 1.94441 A35 1.92829 0.00000 -0.00007 0.00006 -0.00001 1.92828 A36 1.94557 -0.00001 -0.00017 0.00005 -0.00012 1.94544 A37 1.88544 0.00003 0.00009 0.00003 0.00012 1.88556 A38 1.88539 0.00002 0.00008 -0.00004 0.00004 1.88543 A39 1.87197 0.00001 0.00002 -0.00001 0.00001 1.87198 A40 1.92679 0.00001 0.00012 0.00000 0.00012 1.92691 A41 1.94755 0.00001 0.00008 -0.00001 0.00007 1.94761 A42 1.93588 -0.00003 -0.00018 -0.00009 -0.00027 1.93561 A43 1.88283 0.00000 -0.00006 0.00006 0.00000 1.88284 A44 1.89594 0.00002 0.00001 0.00003 0.00004 1.89598 A45 1.87277 0.00001 0.00002 0.00002 0.00004 1.87281 A46 1.93571 -0.00002 -0.00012 0.00001 -0.00011 1.93561 A47 1.92621 -0.00001 -0.00007 -0.00002 -0.00009 1.92612 A48 1.94772 0.00001 0.00017 -0.00004 0.00013 1.94785 A49 1.89598 0.00002 0.00005 0.00004 0.00008 1.89606 A50 1.87305 0.00000 -0.00003 -0.00004 -0.00007 1.87298 A51 1.88312 0.00000 0.00000 0.00006 0.00006 1.88318 A52 1.92818 -0.00001 -0.00002 -0.00001 -0.00003 1.92815 A53 1.94660 -0.00002 -0.00004 -0.00001 -0.00004 1.94656 A54 1.94411 -0.00001 -0.00001 0.00001 0.00000 1.94411 A55 1.87145 0.00001 0.00003 0.00000 0.00003 1.87148 A56 1.88515 0.00001 0.00003 0.00003 0.00006 1.88521 A57 1.88558 0.00001 0.00001 -0.00003 -0.00001 1.88557 D1 -1.25140 -0.00002 0.00013 -0.00080 -0.00067 -1.25207 D2 2.29913 0.00001 0.00109 -0.00008 0.00101 2.30015 D3 0.96604 0.00001 0.00020 -0.00073 -0.00052 0.96552 D4 -1.76662 0.00004 0.00117 -0.00001 0.00116 -1.76545 D5 3.02018 -0.00002 0.00010 -0.00071 -0.00061 3.01957 D6 0.28752 0.00001 0.00106 0.00001 0.00108 0.28860 D7 -3.05659 0.00000 0.00148 0.00139 0.00288 -3.05371 D8 -0.95455 0.00000 0.00142 0.00143 0.00285 -0.95170 D9 1.13919 0.00000 0.00149 0.00146 0.00295 1.14214 D10 0.96474 0.00001 0.00144 0.00140 0.00284 0.96758 D11 3.06678 0.00002 0.00138 0.00144 0.00282 3.06959 D12 -1.12267 0.00002 0.00145 0.00147 0.00292 -1.11976 D13 -1.05214 0.00000 0.00150 0.00127 0.00277 -1.04937 D14 1.04990 0.00000 0.00143 0.00131 0.00275 1.05264 D15 -3.13955 0.00000 0.00150 0.00134 0.00285 -3.13670 D16 3.07415 -0.00001 0.00071 0.00058 0.00129 3.07544 D17 -1.12940 -0.00001 0.00071 0.00058 0.00129 -1.12811 D18 0.97891 -0.00001 0.00069 0.00054 0.00124 0.98015 D19 -0.98375 0.00001 0.00084 0.00051 0.00135 -0.98240 D20 1.09589 0.00001 0.00084 0.00051 0.00135 1.09723 D21 -3.07899 0.00000 0.00082 0.00047 0.00130 -3.07770 D22 1.02965 0.00002 0.00081 0.00061 0.00142 1.03107 D23 3.10929 0.00002 0.00081 0.00061 0.00142 3.11070 D24 -1.06559 0.00002 0.00079 0.00057 0.00136 -1.06423 D25 -1.76869 0.00002 -0.00031 -0.00097 -0.00128 -1.76997 D26 2.29753 -0.00001 -0.00044 -0.00114 -0.00158 2.29596 D27 0.28547 -0.00001 -0.00054 -0.00115 -0.00169 0.28378 D28 0.96369 -0.00001 -0.00127 -0.00168 -0.00295 0.96074 D29 -1.25327 -0.00003 -0.00140 -0.00185 -0.00325 -1.25652 D30 3.01785 -0.00004 -0.00150 -0.00187 -0.00336 3.01449 D31 0.96798 0.00000 0.00059 0.00091 0.00150 0.96948 D32 -1.24836 0.00001 0.00073 0.00109 0.00182 -1.24654 D33 3.02272 -0.00002 0.00075 0.00094 0.00169 3.02441 D34 -1.76460 0.00002 0.00152 0.00167 0.00319 -1.76141 D35 2.30224 0.00003 0.00167 0.00185 0.00352 2.30576 D36 0.29014 0.00000 0.00169 0.00170 0.00338 0.29352 D37 3.07704 0.00000 -0.00012 -0.00005 -0.00016 3.07688 D38 -1.12654 0.00001 0.00001 0.00001 0.00002 -1.12652 D39 0.98148 0.00000 -0.00013 0.00014 0.00001 0.98149 D40 -0.98111 -0.00002 -0.00014 -0.00005 -0.00019 -0.98130 D41 1.09850 -0.00001 -0.00001 0.00001 0.00000 1.09849 D42 -3.07667 -0.00002 -0.00015 0.00014 -0.00002 -3.07668 D43 1.03266 0.00002 0.00004 0.00021 0.00025 1.03291 D44 3.11227 0.00002 0.00017 0.00027 0.00043 3.11270 D45 -1.06290 0.00001 0.00003 0.00040 0.00042 -1.06247 D46 1.14026 -0.00003 -0.00187 -0.00043 -0.00230 1.13795 D47 -3.05584 -0.00002 -0.00170 -0.00037 -0.00207 -3.05791 D48 -0.95367 -0.00002 -0.00180 -0.00035 -0.00215 -0.95582 D49 -1.12143 0.00001 -0.00190 -0.00056 -0.00246 -1.12389 D50 0.96566 0.00002 -0.00173 -0.00050 -0.00222 0.96343 D51 3.06782 0.00001 -0.00184 -0.00047 -0.00231 3.06552 D52 -3.13843 -0.00001 -0.00188 -0.00066 -0.00254 -3.14097 D53 -1.05134 -0.00001 -0.00171 -0.00059 -0.00230 -1.05364 D54 1.05083 -0.00001 -0.00182 -0.00057 -0.00238 1.04845 D55 0.97762 -0.00003 -0.00159 -0.00001 -0.00160 0.97603 D56 3.07352 -0.00002 -0.00148 0.00000 -0.00147 3.07205 D57 -1.12996 -0.00002 -0.00161 0.00007 -0.00155 -1.13150 D58 -3.08108 -0.00002 -0.00170 -0.00024 -0.00195 -3.08303 D59 -0.98518 -0.00001 -0.00159 -0.00023 -0.00182 -0.98700 D60 1.09452 -0.00001 -0.00173 -0.00017 -0.00190 1.09263 D61 -1.06693 0.00000 -0.00165 -0.00004 -0.00168 -1.06862 D62 1.02897 0.00002 -0.00154 -0.00002 -0.00156 1.02741 D63 3.10867 0.00001 -0.00167 0.00004 -0.00163 3.10704 D64 -0.95476 -0.00003 0.00017 0.00037 0.00054 -0.95422 D65 1.13889 -0.00003 0.00023 0.00043 0.00067 1.13955 D66 -3.05724 -0.00003 0.00019 0.00040 0.00058 -3.05666 D67 3.06773 0.00003 0.00020 0.00059 0.00079 3.06852 D68 -1.12181 0.00003 0.00026 0.00066 0.00092 -1.12089 D69 0.96524 0.00003 0.00022 0.00062 0.00084 0.96608 D70 1.04985 0.00000 0.00009 0.00045 0.00054 1.05039 D71 -3.13969 0.00000 0.00015 0.00052 0.00067 -3.13902 D72 -1.05263 0.00000 0.00011 0.00048 0.00059 -1.05204 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007625 0.001800 NO RMS Displacement 0.002559 0.001200 NO Predicted change in Energy=-5.994809D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296398 -0.165758 0.098110 2 7 0 0.142379 0.304419 1.415888 3 6 0 1.337685 -0.299028 2.013833 4 6 0 1.067186 -1.359464 3.103693 5 1 0 2.008892 -1.804240 3.448301 6 1 0 0.575705 -0.919592 3.979694 7 1 0 0.429926 -2.165884 2.727477 8 6 0 2.309769 0.776222 2.535425 9 1 0 1.873901 1.345382 3.365525 10 1 0 3.237285 0.320571 2.903471 11 1 0 2.560378 1.483035 1.738138 12 1 0 1.853169 -0.812973 1.194219 13 6 0 -0.844955 0.931407 2.300558 14 6 0 -2.097476 0.078447 2.599827 15 1 0 -1.826641 -0.895529 3.019037 16 1 0 -2.746849 0.589906 3.321035 17 1 0 -2.690506 -0.095022 1.694179 18 6 0 -1.251597 2.327048 1.790619 19 1 0 -0.366105 2.954780 1.649753 20 1 0 -1.778793 2.268160 0.830592 21 1 0 -1.923366 2.823194 2.501871 22 1 0 -0.331691 1.087221 3.256568 23 6 0 0.655167 0.311389 -1.015300 24 1 0 0.271934 0.031389 -2.004278 25 1 0 0.768220 1.399478 -0.979201 26 1 0 1.651988 -0.134651 -0.913223 27 6 0 -0.540464 -1.686884 -0.012231 28 1 0 -0.928709 -1.942150 -1.006019 29 1 0 0.386849 -2.254566 0.129813 30 1 0 -1.265199 -2.029901 0.732634 31 1 0 -1.259866 0.323022 -0.086851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466332 0.000000 3 C 2.521504 1.466439 0.000000 4 C 3.509676 2.544103 1.544503 0.000000 5 H 4.384378 3.472898 2.184922 1.096992 0.000000 6 H 4.049139 2.873861 2.197800 1.096549 1.766071 7 H 3.382547 2.811645 2.195101 1.094509 1.772994 8 C 3.690520 2.484661 1.540509 2.535370 2.753662 9 H 4.203539 2.807643 2.195150 2.834702 3.153600 10 H 4.538004 3.433891 2.187199 2.751716 2.514083 11 H 3.683664 2.709188 2.178699 3.489149 3.746327 12 H 2.498196 2.055360 1.096190 2.136005 2.467336 13 C 2.521004 1.466487 2.521923 3.090210 4.116494 14 C 3.092264 2.543565 3.505168 3.512343 4.596377 15 H 3.377280 2.808380 3.373308 2.932001 3.965014 16 H 4.118614 3.472567 4.379771 4.288839 5.325900 17 H 2.878227 2.874410 4.046001 4.207825 5.299313 18 C 3.160865 2.484878 3.694655 4.548767 5.517811 19 H 3.485715 2.708812 3.690896 4.772941 5.614593 20 H 2.942444 2.808870 4.207487 5.140646 6.146820 21 H 4.166404 3.433787 4.541025 5.176893 6.145855 22 H 3.398096 2.055632 2.500579 2.822499 3.725002 23 C 1.540399 2.484688 3.164504 4.464036 5.121737 24 H 2.186757 3.433491 4.170158 5.353341 6.009757 25 H 2.178067 2.706896 3.488190 4.936717 5.604093 26 H 2.195444 2.810064 2.948468 4.240021 4.683781 27 C 1.544528 2.543832 3.091686 3.521466 4.299799 28 H 2.185060 3.472741 4.117754 4.605741 5.337554 29 H 2.197943 2.874397 2.877108 3.179312 3.721045 30 H 2.194590 2.810188 3.378224 3.392849 4.259747 31 H 1.096078 2.055447 3.398101 4.292494 5.263775 6 7 8 9 10 6 H 0.000000 7 H 1.772722 0.000000 8 C 2.822885 3.496667 0.000000 9 H 2.681906 3.849825 1.096809 0.000000 10 H 3.127343 3.754291 1.096979 1.767073 0.000000 11 H 3.838765 4.339611 1.094557 1.771606 1.779754 12 H 3.066294 2.491359 2.129052 3.061617 2.474317 13 C 2.874712 3.376506 3.167259 2.949188 4.171488 14 C 3.169544 3.382466 4.462605 4.238307 5.348878 15 H 2.587413 2.605936 4.487596 4.340017 5.209184 16 H 3.708339 4.247186 5.120672 4.682313 6.004728 17 H 4.070827 3.885007 5.144853 5.069711 6.064142 18 C 4.321082 4.887909 3.955138 3.634932 5.041274 19 H 4.618050 5.293048 3.562419 3.248332 4.636300 20 H 5.061844 5.304466 4.674256 4.540878 5.766365 21 H 4.736852 5.520850 4.702197 4.165221 5.749498 22 H 2.318098 3.382705 2.755736 2.223321 3.667427 23 C 5.145056 4.493996 3.944797 4.663270 4.692993 24 H 6.066677 5.219433 5.031545 5.755663 5.741335 25 H 5.477755 5.154194 3.888113 4.483537 4.726042 26 H 5.071012 4.344427 3.627056 4.532927 4.157830 27 C 4.215452 2.945691 4.547666 5.141306 5.177121 28 H 5.307186 3.979314 5.515352 6.145965 6.144878 29 H 4.079143 2.599534 4.320910 5.063672 4.738090 30 H 3.894241 2.621324 4.889251 5.308352 5.523551 31 H 4.631436 4.119526 4.452417 4.773324 5.400593 11 12 13 14 15 11 H 0.000000 12 H 2.463259 0.000000 13 C 3.495269 3.398047 0.000000 14 C 4.940746 4.286952 1.544639 0.000000 15 H 5.152106 4.108257 2.194906 1.094403 0.000000 16 H 5.609804 5.258478 2.185222 1.097004 1.773275 17 H 5.483063 4.627137 2.197114 1.096346 1.772661 18 C 3.904646 4.455895 1.540522 2.535061 3.496382 19 H 3.276911 4.396436 2.178735 3.489065 4.339699 20 H 4.502051 4.776689 2.195396 2.833124 3.847143 21 H 4.741653 5.403137 2.186860 2.752007 3.755758 22 H 3.290343 3.554946 1.096208 2.137037 2.494513 23 C 3.547394 2.753429 3.691843 4.549774 4.887934 24 H 4.620598 3.666556 4.537520 5.178233 5.522398 25 H 3.256186 3.285698 3.684867 4.771454 5.290205 26 H 3.236015 2.223040 4.207089 5.142510 5.304947 27 C 4.767326 2.819347 3.506729 3.516180 3.386602 28 H 5.606783 3.722221 4.381529 4.295457 4.254735 29 H 4.613089 2.315436 4.047208 4.209013 3.885117 30 H 5.290254 3.379082 3.377030 2.936702 2.613360 31 H 4.389816 3.552832 2.498401 2.824826 3.384175 16 17 18 19 20 16 H 0.000000 17 H 1.766058 0.000000 18 C 2.756014 2.818897 0.000000 19 H 3.748834 3.834854 1.094526 0.000000 20 H 3.155309 2.676122 1.096839 1.771485 0.000000 21 H 2.517286 3.123596 1.096957 1.780024 1.766958 22 H 2.466671 3.066393 2.128944 2.463902 3.061711 23 C 5.518613 4.324347 3.946113 3.890118 3.627731 24 H 6.146865 4.740318 4.689609 4.722843 4.152723 25 H 5.612766 4.619878 3.551330 3.258382 3.243028 26 H 6.148471 5.065311 4.669211 4.492898 4.537031 27 C 4.600279 3.173096 4.457311 4.933319 4.229206 28 H 5.332948 3.715761 5.113853 5.599069 4.671455 29 H 5.300470 4.071976 5.141397 5.478544 5.063215 30 H 3.969696 2.588402 4.483583 5.147477 4.329746 31 H 3.727738 2.322403 2.746103 3.277309 2.212363 21 22 23 24 25 21 H 0.000000 22 H 2.473175 0.000000 23 C 5.032742 4.452489 0.000000 24 H 5.737499 5.399596 1.096970 0.000000 25 H 4.624875 4.387374 1.094542 1.780098 0.000000 26 H 5.761500 4.776517 1.096824 1.767065 1.771709 27 C 5.345459 4.292352 2.535503 2.753308 3.489028 28 H 6.000262 5.263380 2.754485 2.516530 3.747902 29 H 6.061964 4.632541 2.822659 3.129400 3.837629 30 H 5.207294 4.118024 3.496387 3.755314 4.338872 31 H 3.659587 3.553021 2.128264 2.471434 2.463368 26 27 28 29 30 26 H 0.000000 27 C 2.833383 0.000000 28 H 3.152089 1.097046 0.000000 29 H 2.680027 1.096517 1.765903 0.000000 30 H 3.848481 1.094407 1.773088 1.772888 0.000000 31 H 3.061250 2.136078 2.466889 3.066362 2.491551 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870384 1.166388 -0.047365 2 7 0 -0.000541 0.000601 -0.227804 3 6 0 -1.446164 0.170606 -0.049715 4 6 0 -2.007311 -0.321900 1.302337 5 1 0 -3.078540 -0.097852 1.377577 6 1 0 -1.893503 -1.406813 1.413829 7 1 0 -1.500988 0.159820 2.144675 8 6 0 -2.233826 -0.448995 -1.219693 9 1 0 -2.111774 -1.538389 -1.255940 10 1 0 -3.306986 -0.243770 -1.121850 11 1 0 -1.885561 -0.039739 -2.173253 12 1 0 -1.625984 1.251141 -0.091453 13 6 0 0.575310 -1.337268 -0.057258 14 6 0 1.268793 -1.588269 1.299940 15 1 0 0.590805 -1.394285 2.136852 16 1 0 1.607283 -2.629300 1.371336 17 1 0 2.151604 -0.950027 1.423502 18 6 0 1.519562 -1.696070 -1.220382 19 1 0 1.002265 -1.588471 -2.178930 20 1 0 2.402210 -1.045198 -1.239160 21 1 0 1.877670 -2.728929 -1.129403 22 1 0 -0.268654 -2.034388 -0.115744 23 6 0 0.718089 2.167775 -1.207909 24 1 0 1.435982 2.991514 -1.110812 25 1 0 0.886956 1.667848 -2.166856 26 1 0 -0.285294 2.610195 -1.230498 27 6 0 0.735084 1.887149 1.311960 28 1 0 1.465865 2.701745 1.388800 29 1 0 -0.260055 2.330942 1.434820 30 1 0 0.905083 1.200090 2.146691 31 1 0 1.895877 0.783154 -0.101045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634311 1.1621411 0.9332676 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8634482598 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 -0.001294 0.000183 -0.026629 Ang= -3.06 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351286026 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 -0.000020386 -0.000088964 -0.000158646 2 7 0.000059391 0.000161150 0.000123669 3 6 0.000023239 -0.000093215 -0.000040925 4 6 -0.000090530 0.000014176 0.000006931 5 1 0.000016369 -0.000000536 -0.000002100 6 1 0.000003105 0.000012521 -0.000060173 7 1 -0.000043310 -0.000028743 -0.000028060 8 6 0.000033595 0.000013107 0.000012682 9 1 -0.000041721 -0.000008559 0.000032070 10 1 -0.000001437 -0.000008638 -0.000000341 11 1 -0.000010071 0.000019382 0.000036350 12 1 0.000060938 0.000026113 0.000008516 13 6 -0.000020466 0.000052852 -0.000050068 14 6 0.000005107 -0.000017397 0.000027213 15 1 0.000033156 -0.000042946 0.000003888 16 1 -0.000008131 0.000010665 0.000000148 17 1 -0.000037395 0.000009133 -0.000074611 18 6 0.000035764 -0.000028562 0.000102502 19 1 0.000023335 -0.000015624 0.000016171 20 1 -0.000016340 0.000037701 -0.000046003 21 1 -0.000004933 -0.000010356 0.000003682 22 1 0.000049837 -0.000036642 -0.000023858 23 6 0.000047757 0.000038905 -0.000039975 24 1 -0.000009723 -0.000023626 0.000029032 25 1 -0.000004687 -0.000003692 -0.000003476 26 1 0.000013906 0.000003765 0.000032424 27 6 0.000003257 0.000051494 0.000040378 28 1 0.000003755 0.000005529 -0.000018380 29 1 0.000020411 0.000009053 -0.000029908 30 1 -0.000011542 -0.000024760 0.000059873 31 1 -0.000112247 -0.000033287 0.000040996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161150 RMS 0.000045055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147224 RMS 0.000043210 Search for a local minimum. Step number 38 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 1.10D-07 DEPred=-5.99D-07 R=-1.83D-01 Trust test=-1.83D-01 RLast= 1.59D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00246 0.00273 0.00300 0.00396 0.00443 Eigenvalues --- 0.00577 0.00818 0.01498 0.01907 0.02610 Eigenvalues --- 0.03973 0.04534 0.04677 0.04978 0.05154 Eigenvalues --- 0.05241 0.05329 0.05384 0.05414 0.05438 Eigenvalues --- 0.05470 0.05480 0.05512 0.05579 0.05614 Eigenvalues --- 0.05795 0.05941 0.06130 0.06489 0.06790 Eigenvalues --- 0.07763 0.14375 0.14733 0.14765 0.15449 Eigenvalues --- 0.15676 0.15797 0.15884 0.15996 0.16030 Eigenvalues --- 0.16066 0.16117 0.16212 0.16389 0.16620 Eigenvalues --- 0.16733 0.16950 0.17903 0.18071 0.18791 Eigenvalues --- 0.19834 0.20748 0.21830 0.22513 0.26695 Eigenvalues --- 0.27454 0.27824 0.28724 0.28824 0.29100 Eigenvalues --- 0.29578 0.30460 0.31367 0.31960 0.32046 Eigenvalues --- 0.32095 0.32119 0.32144 0.32193 0.32238 Eigenvalues --- 0.32276 0.32366 0.32452 0.32464 0.32555 Eigenvalues --- 0.32644 0.32681 0.32794 0.33044 0.33418 Eigenvalues --- 0.33840 0.34807 0.35768 0.41790 0.45498 Eigenvalues --- 0.53404 0.61280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.59028569D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.33613 1.43223 -0.42104 0.00458 -0.35189 Iteration 1 RMS(Cart)= 0.00115157 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77097 0.00009 0.00005 -0.00002 0.00003 2.77100 R2 2.91093 0.00001 -0.00007 0.00011 0.00004 2.91097 R3 2.91874 -0.00003 -0.00004 0.00007 0.00003 2.91876 R4 2.07129 0.00008 0.00000 0.00003 0.00004 2.07132 R5 2.77117 -0.00004 0.00000 0.00000 0.00000 2.77117 R6 2.77126 -0.00009 0.00004 -0.00007 -0.00003 2.77123 R7 2.91869 -0.00005 -0.00004 0.00002 -0.00001 2.91867 R8 2.91114 0.00003 0.00001 0.00006 0.00007 2.91121 R9 2.07150 0.00001 0.00001 0.00001 0.00003 2.07153 R10 2.07301 0.00001 0.00000 0.00003 0.00003 2.07304 R11 2.07218 -0.00004 -0.00004 0.00004 0.00000 2.07218 R12 2.06832 0.00005 -0.00004 0.00006 0.00001 2.06834 R13 2.07267 0.00003 -0.00001 0.00004 0.00003 2.07270 R14 2.07299 0.00000 -0.00002 0.00002 0.00000 2.07299 R15 2.06841 -0.00001 0.00000 0.00000 0.00000 2.06841 R16 2.91894 0.00001 -0.00010 0.00009 0.00000 2.91894 R17 2.91117 -0.00004 -0.00005 0.00007 0.00002 2.91119 R18 2.07153 0.00000 -0.00004 0.00001 -0.00002 2.07151 R19 2.06812 0.00005 -0.00002 0.00002 0.00000 2.06812 R20 2.07304 0.00001 -0.00002 0.00004 0.00001 2.07305 R21 2.07179 0.00008 0.00001 0.00000 0.00001 2.07181 R22 2.06835 0.00001 -0.00002 0.00001 -0.00001 2.06835 R23 2.07273 0.00005 -0.00001 0.00004 0.00003 2.07275 R24 2.07295 0.00000 0.00000 0.00003 0.00003 2.07297 R25 2.07297 -0.00001 0.00000 0.00001 0.00001 2.07298 R26 2.06838 -0.00001 -0.00002 0.00002 0.00000 2.06838 R27 2.07270 0.00001 -0.00002 0.00005 0.00004 2.07273 R28 2.07312 0.00001 0.00000 -0.00001 -0.00001 2.07311 R29 2.07212 0.00001 0.00003 0.00003 0.00006 2.07218 R30 2.06813 0.00006 0.00001 0.00004 0.00005 2.06818 A1 1.94487 0.00009 -0.00006 0.00005 -0.00001 1.94486 A2 2.01228 -0.00013 0.00013 -0.00023 -0.00011 2.01217 A3 1.84595 0.00001 0.00003 -0.00003 0.00001 1.84596 A4 1.92948 0.00002 -0.00003 0.00011 0.00008 1.92956 A5 1.85761 0.00002 0.00001 0.00011 0.00012 1.85773 A6 1.86317 0.00000 -0.00009 0.00001 -0.00008 1.86309 A7 2.06963 -0.00001 0.00012 -0.00008 0.00004 2.06967 A8 2.06891 0.00005 -0.00005 0.00001 -0.00004 2.06887 A9 2.07001 -0.00007 0.00000 0.00010 0.00009 2.07011 A10 2.01253 -0.00015 -0.00003 -0.00015 -0.00018 2.01235 A11 1.94462 0.00004 0.00008 -0.00007 0.00001 1.94463 A12 1.84561 0.00006 0.00015 -0.00002 0.00013 1.84573 A13 1.92925 0.00005 -0.00010 0.00000 -0.00010 1.92915 A14 1.86299 0.00002 -0.00002 0.00015 0.00013 1.86312 A15 1.85842 -0.00002 -0.00007 0.00012 0.00005 1.85846 A16 1.92805 0.00000 0.00009 -0.00009 -0.00001 1.92804 A17 1.94635 -0.00006 -0.00016 0.00003 -0.00013 1.94622 A18 1.94474 0.00000 0.00006 0.00000 0.00006 1.94480 A19 1.87177 0.00003 0.00002 -0.00003 -0.00001 1.87176 A20 1.88500 0.00002 0.00000 0.00006 0.00006 1.88507 A21 1.88514 0.00002 -0.00001 0.00003 0.00002 1.88516 A22 1.94732 -0.00006 -0.00003 -0.00001 -0.00005 1.94727 A23 1.93608 0.00000 -0.00002 -0.00005 -0.00007 1.93601 A24 1.92684 0.00004 0.00005 0.00004 0.00009 1.92693 A25 1.87300 0.00002 -0.00002 0.00002 0.00000 1.87300 A26 1.88302 0.00000 0.00003 -0.00003 -0.00001 1.88301 A27 1.89550 -0.00001 0.00000 0.00004 0.00004 1.89553 A28 2.01166 -0.00006 0.00006 -0.00021 -0.00015 2.01151 A29 1.94482 0.00005 0.00006 0.00002 0.00008 1.94490 A30 1.84589 -0.00003 -0.00004 0.00002 -0.00002 1.84587 A31 1.92876 0.00003 0.00005 0.00001 0.00005 1.92881 A32 1.86418 0.00004 -0.00008 0.00015 0.00007 1.86425 A33 1.85824 -0.00004 -0.00007 0.00005 -0.00002 1.85822 A34 1.94441 -0.00003 0.00004 -0.00011 -0.00007 1.94434 A35 1.92828 0.00000 -0.00005 0.00004 -0.00001 1.92828 A36 1.94544 -0.00002 0.00003 -0.00005 -0.00002 1.94542 A37 1.88556 0.00002 -0.00007 0.00014 0.00007 1.88563 A38 1.88543 0.00002 0.00003 0.00001 0.00004 1.88547 A39 1.87198 0.00001 0.00001 -0.00001 0.00001 1.87199 A40 1.92691 -0.00005 -0.00002 -0.00007 -0.00008 1.92682 A41 1.94761 0.00006 -0.00001 -0.00001 -0.00001 1.94760 A42 1.93561 -0.00001 0.00013 -0.00005 0.00008 1.93569 A43 1.88284 -0.00001 -0.00005 0.00003 -0.00002 1.88281 A44 1.89598 0.00002 -0.00004 0.00009 0.00005 1.89603 A45 1.87281 -0.00002 -0.00001 0.00001 0.00000 1.87281 A46 1.93561 -0.00005 0.00009 -0.00008 0.00001 1.93562 A47 1.92612 0.00002 -0.00005 0.00006 0.00001 1.92613 A48 1.94785 -0.00003 -0.00005 -0.00006 -0.00010 1.94775 A49 1.89606 0.00002 -0.00003 0.00008 0.00005 1.89611 A50 1.87298 0.00003 0.00007 -0.00003 0.00004 1.87302 A51 1.88318 0.00001 -0.00004 0.00004 0.00000 1.88318 A52 1.92815 0.00000 -0.00002 0.00000 -0.00002 1.92813 A53 1.94656 -0.00002 0.00011 -0.00011 0.00001 1.94656 A54 1.94411 0.00001 -0.00001 -0.00002 -0.00003 1.94408 A55 1.87148 0.00000 -0.00003 0.00003 0.00000 1.87148 A56 1.88521 0.00001 -0.00007 0.00010 0.00003 1.88524 A57 1.88557 0.00000 0.00002 0.00000 0.00002 1.88559 D1 -1.25207 -0.00004 -0.00012 0.00015 0.00003 -1.25204 D2 2.30015 0.00005 -0.00030 0.00007 -0.00023 2.29992 D3 0.96552 -0.00006 -0.00011 0.00015 0.00004 0.96556 D4 -1.76545 0.00004 -0.00028 0.00007 -0.00021 -1.76567 D5 3.01957 -0.00012 -0.00013 0.00002 -0.00011 3.01946 D6 0.28860 -0.00003 -0.00030 -0.00007 -0.00037 0.28823 D7 -3.05371 -0.00007 -0.00120 0.00025 -0.00095 -3.05466 D8 -0.95170 -0.00007 -0.00120 0.00033 -0.00088 -0.95258 D9 1.14214 -0.00006 -0.00132 0.00038 -0.00094 1.14120 D10 0.96758 0.00002 -0.00130 0.00043 -0.00086 0.96672 D11 3.06959 0.00003 -0.00130 0.00051 -0.00079 3.06880 D12 -1.11976 0.00003 -0.00142 0.00056 -0.00086 -1.12061 D13 -1.04937 0.00000 -0.00118 0.00030 -0.00088 -1.05024 D14 1.05264 0.00001 -0.00119 0.00038 -0.00080 1.05184 D15 -3.13670 0.00001 -0.00130 0.00043 -0.00087 -3.13757 D16 3.07544 -0.00003 -0.00054 0.00070 0.00015 3.07560 D17 -1.12811 -0.00004 -0.00053 0.00067 0.00014 -1.12797 D18 0.98015 -0.00005 -0.00044 0.00059 0.00015 0.98030 D19 -0.98240 0.00000 -0.00054 0.00067 0.00012 -0.98228 D20 1.09723 -0.00002 -0.00053 0.00064 0.00011 1.09734 D21 -3.07770 -0.00003 -0.00044 0.00056 0.00012 -3.07758 D22 1.03107 0.00003 -0.00060 0.00086 0.00026 1.03133 D23 3.11070 0.00002 -0.00058 0.00083 0.00025 3.11095 D24 -1.06423 0.00001 -0.00049 0.00075 0.00026 -1.06397 D25 -1.76997 0.00010 0.00071 -0.00006 0.00065 -1.76932 D26 2.29596 0.00011 0.00081 0.00011 0.00093 2.29688 D27 0.28378 0.00008 0.00077 0.00002 0.00079 0.28457 D28 0.96074 0.00004 0.00087 0.00000 0.00087 0.96161 D29 -1.25652 0.00005 0.00097 0.00018 0.00115 -1.25537 D30 3.01449 0.00002 0.00093 0.00009 0.00102 3.01550 D31 0.96948 -0.00007 -0.00080 -0.00045 -0.00125 0.96822 D32 -1.24654 -0.00011 -0.00097 -0.00030 -0.00127 -1.24781 D33 3.02441 -0.00008 -0.00089 -0.00038 -0.00127 3.02314 D34 -1.76141 0.00001 -0.00100 -0.00049 -0.00150 -1.76290 D35 2.30576 -0.00004 -0.00117 -0.00035 -0.00152 2.30424 D36 0.29352 0.00000 -0.00109 -0.00042 -0.00152 0.29201 D37 3.07688 0.00001 0.00059 -0.00027 0.00033 3.07720 D38 -1.12652 0.00001 0.00057 -0.00034 0.00023 -1.12629 D39 0.98149 0.00000 0.00049 -0.00028 0.00021 0.98171 D40 -0.98130 0.00000 0.00058 -0.00048 0.00011 -0.98119 D41 1.09849 -0.00001 0.00056 -0.00055 0.00001 1.09850 D42 -3.07668 -0.00002 0.00049 -0.00050 -0.00001 -3.07669 D43 1.03291 0.00001 0.00044 -0.00025 0.00018 1.03309 D44 3.11270 0.00001 0.00042 -0.00033 0.00009 3.11279 D45 -1.06247 -0.00001 0.00034 -0.00027 0.00007 -1.06240 D46 1.13795 -0.00006 0.00055 -0.00031 0.00024 1.13819 D47 -3.05791 -0.00007 0.00049 -0.00032 0.00016 -3.05774 D48 -0.95582 -0.00005 0.00050 -0.00028 0.00022 -0.95560 D49 -1.12389 0.00006 0.00061 -0.00006 0.00055 -1.12335 D50 0.96343 0.00005 0.00055 -0.00007 0.00047 0.96391 D51 3.06552 0.00007 0.00056 -0.00003 0.00053 3.06605 D52 -3.14097 0.00002 0.00072 -0.00030 0.00042 -3.14054 D53 -1.05364 0.00001 0.00066 -0.00032 0.00035 -1.05329 D54 1.04845 0.00003 0.00068 -0.00028 0.00040 1.04885 D55 0.97603 -0.00004 0.00018 -0.00017 0.00000 0.97603 D56 3.07205 -0.00003 0.00009 -0.00005 0.00003 3.07208 D57 -1.13150 -0.00004 0.00009 -0.00007 0.00002 -1.13148 D58 -3.08303 0.00001 0.00035 -0.00031 0.00003 -3.08299 D59 -0.98700 0.00002 0.00026 -0.00019 0.00007 -0.98694 D60 1.09263 0.00001 0.00026 -0.00021 0.00005 1.09268 D61 -1.06862 0.00001 0.00025 -0.00017 0.00007 -1.06854 D62 1.02741 0.00002 0.00015 -0.00005 0.00010 1.02751 D63 3.10704 0.00001 0.00016 -0.00007 0.00009 3.10713 D64 -0.95422 0.00000 -0.00024 -0.00038 -0.00062 -0.95485 D65 1.13955 0.00000 -0.00033 -0.00039 -0.00072 1.13883 D66 -3.05666 0.00001 -0.00026 -0.00042 -0.00068 -3.05734 D67 3.06852 0.00001 -0.00041 -0.00012 -0.00053 3.06799 D68 -1.12089 0.00001 -0.00049 -0.00013 -0.00063 -1.12151 D69 0.96608 0.00002 -0.00043 -0.00016 -0.00058 0.96550 D70 1.05039 -0.00003 -0.00030 -0.00033 -0.00063 1.04977 D71 -3.13902 -0.00003 -0.00039 -0.00033 -0.00072 -3.13974 D72 -1.05204 -0.00002 -0.00032 -0.00036 -0.00068 -1.05273 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003998 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-6.676289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296752 -0.166311 0.098263 2 7 0 0.142308 0.304201 1.415846 3 6 0 1.337960 -0.298786 2.013568 4 6 0 1.067799 -1.359708 3.103028 5 1 0 2.009701 -1.803958 3.447824 6 1 0 0.575822 -0.920266 3.978967 7 1 0 0.431106 -2.166421 2.726461 8 6 0 2.309304 0.776832 2.535891 9 1 0 1.873019 1.345043 3.366443 10 1 0 3.237125 0.321528 2.903596 11 1 0 2.559405 1.484447 1.739156 12 1 0 1.853903 -0.812080 1.193815 13 6 0 -0.844889 0.931340 2.300537 14 6 0 -2.098020 0.078902 2.598724 15 1 0 -1.827838 -0.895488 3.017393 16 1 0 -2.747409 0.590279 3.319987 17 1 0 -2.690756 -0.093630 1.692697 18 6 0 -1.250443 2.327601 1.791396 19 1 0 -0.364490 2.954976 1.651869 20 1 0 -1.776732 2.269744 0.830793 21 1 0 -1.922677 2.823515 2.502393 22 1 0 -0.331839 1.086198 3.256803 23 6 0 0.654380 0.310894 -1.015518 24 1 0 0.271416 0.029795 -2.004294 25 1 0 0.766480 1.399108 -0.980196 26 1 0 1.651598 -0.134207 -0.913017 27 6 0 -0.540450 -1.687547 -0.011587 28 1 0 -0.928785 -1.943183 -1.005241 29 1 0 0.387055 -2.254974 0.130471 30 1 0 -1.264999 -2.030504 0.733526 31 1 0 -1.260485 0.322089 -0.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466350 0.000000 3 C 2.521552 1.466440 0.000000 4 C 3.509246 2.543956 1.544496 0.000000 5 H 4.384196 3.472813 2.184919 1.097006 0.000000 6 H 4.048419 2.873472 2.197700 1.096549 1.766079 7 H 3.381958 2.811599 2.195145 1.094517 1.773050 8 C 3.690945 2.484703 1.540546 2.535307 2.753518 9 H 4.203938 2.807763 2.195161 2.834333 3.153016 10 H 4.538300 3.433888 2.187182 2.751782 2.514049 11 H 3.684449 2.709219 2.178795 3.489163 3.746376 12 H 2.498514 2.055466 1.096204 2.136106 2.467519 13 C 2.520973 1.466471 2.521981 3.090513 4.116650 14 C 3.091440 2.543429 3.505854 3.513735 4.597772 15 H 3.375980 2.808146 3.374314 2.933862 3.967026 16 H 4.117967 3.472472 4.380343 4.290144 5.327177 17 H 2.877283 2.874225 4.046677 4.209362 5.300943 18 C 3.161617 2.484943 3.694198 4.548723 5.517434 19 H 3.487221 2.709088 3.690003 4.772192 5.613349 20 H 2.943010 2.808623 4.206853 5.140753 6.146624 21 H 4.166837 3.433903 4.540866 5.177168 6.145807 22 H 3.397998 2.055592 2.500409 2.822250 3.724555 23 C 1.540418 2.484713 3.164546 4.463659 5.121613 24 H 2.186783 3.433559 4.169975 5.352540 6.009150 25 H 2.178089 2.707292 3.488847 4.937062 5.604694 26 H 2.195401 2.809584 2.947941 4.239256 4.683294 27 C 1.544543 2.543774 3.091656 3.520621 4.299343 28 H 2.185054 3.472699 4.117691 4.604852 5.337028 29 H 2.197986 2.874277 2.876968 3.178208 3.720380 30 H 2.194602 2.810147 3.378276 3.392117 4.259389 31 H 1.096097 2.055481 3.398149 4.292090 5.263572 6 7 8 9 10 6 H 0.000000 7 H 1.772743 0.000000 8 C 2.822688 3.496667 0.000000 9 H 2.681330 3.849554 1.096825 0.000000 10 H 3.127460 3.754332 1.096978 1.767086 0.000000 11 H 3.838490 4.339731 1.094558 1.771616 1.779777 12 H 3.066311 2.491504 2.129131 3.061675 2.474211 13 C 2.874716 3.377233 3.166733 2.948614 4.171137 14 C 3.170621 3.384416 4.462685 4.238119 5.349353 15 H 2.588980 2.608206 4.488255 4.340294 5.210367 16 H 3.709429 4.249074 5.120543 4.681899 6.005019 17 H 4.071964 3.887307 5.144830 5.069442 6.064520 18 C 4.320805 4.888578 3.953601 3.633484 5.039800 19 H 4.617041 5.293054 3.560194 3.246243 4.633951 20 H 5.061786 5.305438 4.672455 4.539303 5.764618 21 H 4.736946 5.521772 4.701031 4.164104 5.748430 22 H 2.317600 3.382733 2.755188 2.222706 3.667012 23 C 5.144590 4.493256 3.945678 4.664346 4.693627 24 H 6.065862 5.218132 5.032328 5.756719 5.741770 25 H 5.478060 5.154103 3.889782 4.485602 4.727484 26 H 5.070176 4.343419 3.627332 4.533319 4.157899 27 C 4.214179 2.944511 4.547956 5.141256 5.177330 28 H 5.305895 3.978031 5.515733 6.146067 6.145138 29 H 4.077744 2.597873 4.321218 5.063567 4.738299 30 H 3.892831 2.620502 4.889304 5.307892 5.523620 31 H 4.630656 4.119048 4.452728 4.773642 5.400814 11 12 13 14 15 11 H 0.000000 12 H 2.463568 0.000000 13 C 3.494323 3.398209 0.000000 14 C 4.940245 4.287810 1.544637 0.000000 15 H 5.152269 4.109454 2.194852 1.094404 0.000000 16 H 5.608997 5.259211 2.185220 1.097011 1.773324 17 H 5.482397 4.628065 2.197103 1.096352 1.772689 18 C 3.902382 4.455522 1.540534 2.535116 3.496392 19 H 3.274025 4.395656 2.178681 3.489048 4.339598 20 H 4.499322 4.776080 2.195406 2.833477 3.847406 21 H 4.739693 5.403007 2.186938 2.751894 3.755690 22 H 3.289552 3.554835 1.096196 2.137079 2.494476 23 C 3.548883 2.753376 3.691745 4.548876 4.886833 24 H 4.622155 3.666187 4.537674 5.177297 5.520901 25 H 3.258334 3.286057 3.684905 4.770427 5.289270 26 H 3.237001 2.222427 4.206515 5.141729 5.304163 27 C 4.768202 2.819994 3.506732 3.515692 3.385180 28 H 5.607836 3.722713 4.381562 4.294706 4.252945 29 H 4.614134 2.316093 4.047156 4.208901 3.884362 30 H 5.290769 3.379937 3.377061 2.936407 2.611723 31 H 4.390378 3.553139 2.498310 2.823242 3.382033 16 17 18 19 20 16 H 0.000000 17 H 1.766073 0.000000 18 C 2.756046 2.818972 0.000000 19 H 3.748695 3.834993 1.094522 0.000000 20 H 3.155774 2.676538 1.096853 1.771478 0.000000 21 H 2.517139 3.123346 1.096971 1.780061 1.766978 22 H 2.466761 3.066417 2.128928 2.463576 3.061703 23 C 5.517865 4.322963 3.946420 3.891557 3.627157 24 H 6.146170 4.738928 4.690760 4.725313 4.153311 25 H 5.611880 4.617911 3.551310 3.259998 3.241237 26 H 6.147721 5.064329 4.668640 4.492917 4.535780 27 C 4.599842 3.173164 4.458279 4.934680 4.230620 28 H 5.332299 3.715408 5.115099 5.600948 4.673199 29 H 5.300315 4.072454 5.141990 5.479329 5.064138 30 H 3.969361 2.589262 4.484683 5.148716 4.331682 31 H 3.726472 2.320305 2.747442 3.279726 2.213862 21 22 23 24 25 21 H 0.000000 22 H 2.473493 0.000000 23 C 5.032910 4.452691 0.000000 24 H 5.738392 5.399912 1.096976 0.000000 25 H 4.624817 4.388210 1.094542 1.780135 0.000000 26 H 5.760954 4.776067 1.096843 1.767112 1.771723 27 C 5.346057 4.291801 2.535600 2.753048 3.489084 28 H 6.001060 5.262938 2.754520 2.516194 3.747727 29 H 6.062336 4.631867 2.822841 3.129020 3.837949 30 H 5.207968 4.117226 3.496472 3.755138 4.338892 31 H 3.660283 3.552957 2.128385 2.471908 2.463201 26 27 28 29 30 26 H 0.000000 27 C 2.833817 0.000000 28 H 3.152661 1.097042 0.000000 29 H 2.680594 1.096549 1.765925 0.000000 30 H 3.848842 1.094433 1.773125 1.772948 0.000000 31 H 3.061318 2.136045 2.466917 3.066380 2.491396 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894028 1.148343 -0.048500 2 7 0 -0.000585 0.000404 -0.227622 3 6 0 -1.442452 0.200142 -0.049933 4 6 0 -2.013287 -0.278399 1.303068 5 1 0 -3.079829 -0.032809 1.377863 6 1 0 -1.921232 -1.365173 1.416506 7 1 0 -1.497355 0.194616 2.144518 8 6 0 -2.242601 -0.405822 -1.218629 9 1 0 -2.142890 -1.497585 -1.252364 10 1 0 -3.311326 -0.178432 -1.121267 11 1 0 -1.886025 -0.005988 -2.173115 12 1 0 -1.600387 1.284021 -0.093824 13 6 0 0.547856 -1.348739 -0.055679 14 6 0 1.237691 -1.611620 1.301128 15 1 0 0.564774 -1.402357 2.138453 16 1 0 1.554889 -2.659249 1.373878 17 1 0 2.133534 -0.991372 1.422555 18 6 0 1.483080 -1.728796 -1.219361 19 1 0 0.966643 -1.612694 -2.177375 20 1 0 2.378580 -1.095778 -1.240697 21 1 0 1.820554 -2.768456 -1.126819 22 1 0 -0.310339 -2.028425 -0.112020 23 6 0 0.762349 2.151242 -1.210284 24 1 0 1.496312 2.960753 -1.113603 25 1 0 0.921892 1.646985 -2.168560 26 1 0 -0.232124 2.613330 -1.233988 27 6 0 0.773308 1.873255 1.310007 28 1 0 1.520475 2.672926 1.385958 29 1 0 -0.212648 2.337324 1.432288 30 1 0 0.929280 1.183796 2.145532 31 1 0 1.911482 0.744102 -0.101467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634138 1.1621621 0.9332894 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8644497630 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000626 -0.000149 0.010197 Ang= 1.17 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351287540 A.U. after 7 cycles NFock= 7 Conv=0.24D-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 -0.000014749 -0.000052134 -0.000096128 2 7 0.000066547 0.000124189 0.000061726 3 6 0.000009618 -0.000064799 -0.000002249 4 6 -0.000038305 -0.000002535 0.000009378 5 1 0.000003335 -0.000005260 0.000000419 6 1 -0.000011324 0.000009802 -0.000046001 7 1 -0.000030439 -0.000015875 -0.000018461 8 6 0.000017507 0.000000627 0.000010795 9 1 -0.000028535 -0.000005981 0.000013294 10 1 -0.000002720 -0.000004098 0.000000868 11 1 0.000002253 0.000007480 0.000024383 12 1 0.000018580 0.000010648 0.000014152 13 6 -0.000015944 0.000051143 -0.000023740 14 6 -0.000020799 -0.000009426 0.000017329 15 1 0.000024842 -0.000033089 -0.000000703 16 1 -0.000004839 0.000005932 -0.000003814 17 1 -0.000006774 0.000008393 -0.000040868 18 6 0.000011414 -0.000015805 0.000053077 19 1 0.000013412 -0.000007959 0.000007893 20 1 -0.000003418 0.000016852 -0.000036637 21 1 0.000003223 -0.000011240 0.000003141 22 1 0.000028489 -0.000037316 -0.000005078 23 6 0.000035911 0.000014941 -0.000022737 24 1 -0.000005870 -0.000010437 0.000023045 25 1 -0.000001837 -0.000001717 0.000004649 26 1 -0.000001952 0.000009821 0.000012256 27 6 0.000006835 0.000027351 0.000022305 28 1 0.000001777 0.000000120 -0.000017716 29 1 0.000001146 0.000017560 -0.000023628 30 1 -0.000003784 -0.000007959 0.000029437 31 1 -0.000053598 -0.000019230 0.000029614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124189 RMS 0.000028256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096930 RMS 0.000026069 Search for a local minimum. Step number 39 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.51D-06 DEPred=-6.68D-07 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-03 DXNew= 8.4090D-02 1.6370D-02 Trust test= 2.27D+00 RLast= 5.46D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00218 0.00263 0.00300 0.00393 0.00442 Eigenvalues --- 0.00531 0.00938 0.01469 0.02008 0.02373 Eigenvalues --- 0.03994 0.04546 0.04750 0.04987 0.05159 Eigenvalues --- 0.05231 0.05295 0.05373 0.05410 0.05423 Eigenvalues --- 0.05466 0.05499 0.05527 0.05560 0.05620 Eigenvalues --- 0.05721 0.05997 0.06171 0.06432 0.06789 Eigenvalues --- 0.07510 0.14345 0.14644 0.14919 0.15422 Eigenvalues --- 0.15670 0.15825 0.15886 0.15988 0.16028 Eigenvalues --- 0.16047 0.16132 0.16214 0.16390 0.16541 Eigenvalues --- 0.16784 0.17042 0.17477 0.18228 0.19495 Eigenvalues --- 0.19855 0.20138 0.21974 0.22574 0.25338 Eigenvalues --- 0.27454 0.27758 0.28510 0.28723 0.28926 Eigenvalues --- 0.29543 0.30069 0.31351 0.31996 0.32040 Eigenvalues --- 0.32096 0.32108 0.32138 0.32193 0.32199 Eigenvalues --- 0.32296 0.32367 0.32409 0.32452 0.32496 Eigenvalues --- 0.32612 0.32684 0.32848 0.33184 0.33361 Eigenvalues --- 0.33976 0.34618 0.35523 0.38344 0.45194 Eigenvalues --- 0.54459 0.56477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.61102056D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61485 -0.59162 0.06916 -0.38071 0.28832 Iteration 1 RMS(Cart)= 0.00083477 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77100 0.00006 0.00005 0.00010 0.00015 2.77115 R2 2.91097 -0.00001 0.00003 -0.00003 0.00001 2.91098 R3 2.91876 -0.00002 0.00001 -0.00001 0.00000 2.91876 R4 2.07132 0.00003 0.00001 -0.00001 0.00000 2.07133 R5 2.77117 -0.00002 0.00001 0.00005 0.00006 2.77123 R6 2.77123 -0.00005 0.00002 0.00003 0.00004 2.77127 R7 2.91867 -0.00003 -0.00002 0.00000 -0.00002 2.91865 R8 2.91121 0.00002 0.00001 0.00004 0.00005 2.91126 R9 2.07153 -0.00001 0.00001 -0.00001 0.00001 2.07153 R10 2.07304 0.00001 0.00003 0.00000 0.00003 2.07307 R11 2.07218 -0.00003 0.00001 -0.00003 -0.00002 2.07216 R12 2.06834 0.00003 0.00002 0.00001 0.00003 2.06836 R13 2.07270 0.00002 0.00003 0.00000 0.00003 2.07272 R14 2.07299 0.00000 0.00000 -0.00002 -0.00001 2.07297 R15 2.06841 0.00000 0.00001 0.00000 0.00001 2.06842 R16 2.91894 0.00001 0.00004 0.00000 0.00003 2.91897 R17 2.91119 -0.00003 -0.00003 -0.00002 -0.00005 2.91114 R18 2.07151 0.00000 0.00000 -0.00001 0.00000 2.07151 R19 2.06812 0.00004 0.00002 0.00000 0.00002 2.06814 R20 2.07305 0.00000 0.00002 0.00000 0.00001 2.07306 R21 2.07181 0.00003 0.00003 -0.00002 0.00001 2.07182 R22 2.06835 0.00000 0.00001 -0.00002 -0.00001 2.06834 R23 2.07275 0.00004 0.00004 0.00002 0.00005 2.07281 R24 2.07297 -0.00001 0.00002 -0.00001 0.00001 2.07298 R25 2.07298 -0.00001 0.00000 -0.00001 0.00000 2.07298 R26 2.06838 -0.00001 0.00001 -0.00002 -0.00001 2.06838 R27 2.07273 -0.00001 0.00001 -0.00002 0.00000 2.07273 R28 2.07311 0.00001 -0.00001 0.00002 0.00001 2.07312 R29 2.07218 -0.00001 0.00004 -0.00003 0.00001 2.07219 R30 2.06818 0.00003 0.00004 -0.00002 0.00002 2.06820 A1 1.94486 0.00006 -0.00017 0.00003 -0.00015 1.94471 A2 2.01217 -0.00007 0.00005 0.00008 0.00013 2.01230 A3 1.84596 0.00000 -0.00005 -0.00004 -0.00009 1.84587 A4 1.92956 0.00000 0.00012 -0.00009 0.00003 1.92958 A5 1.85773 0.00001 0.00016 -0.00001 0.00016 1.85789 A6 1.86309 0.00000 -0.00011 0.00004 -0.00007 1.86302 A7 2.06967 0.00004 -0.00007 0.00000 -0.00007 2.06961 A8 2.06887 -0.00001 -0.00008 -0.00008 -0.00016 2.06870 A9 2.07011 -0.00005 -0.00008 -0.00013 -0.00020 2.06990 A10 2.01235 -0.00010 -0.00009 -0.00001 -0.00010 2.01225 A11 1.94463 0.00002 -0.00008 -0.00013 -0.00021 1.94442 A12 1.84573 0.00004 0.00006 0.00006 0.00012 1.84585 A13 1.92915 0.00004 -0.00002 0.00007 0.00004 1.92919 A14 1.86312 0.00001 0.00005 0.00004 0.00008 1.86320 A15 1.85846 -0.00001 0.00011 -0.00001 0.00010 1.85857 A16 1.92804 0.00001 -0.00001 0.00003 0.00002 1.92806 A17 1.94622 -0.00005 -0.00011 -0.00008 -0.00018 1.94604 A18 1.94480 0.00000 0.00007 0.00003 0.00010 1.94490 A19 1.87176 0.00002 0.00003 0.00001 0.00004 1.87180 A20 1.88507 0.00001 0.00001 0.00002 0.00003 1.88510 A21 1.88516 0.00001 0.00001 -0.00002 -0.00001 1.88515 A22 1.94727 -0.00004 -0.00009 -0.00003 -0.00012 1.94715 A23 1.93601 0.00000 -0.00003 0.00005 0.00002 1.93603 A24 1.92693 0.00003 0.00006 -0.00001 0.00005 1.92698 A25 1.87300 0.00001 0.00001 0.00004 0.00005 1.87305 A26 1.88301 0.00000 0.00001 -0.00004 -0.00002 1.88299 A27 1.89553 -0.00001 0.00005 -0.00002 0.00003 1.89556 A28 2.01151 -0.00004 -0.00008 0.00010 0.00002 2.01153 A29 1.94490 0.00002 0.00002 0.00000 0.00002 1.94492 A30 1.84587 -0.00001 -0.00008 -0.00007 -0.00015 1.84572 A31 1.92881 0.00003 0.00008 -0.00011 -0.00002 1.92879 A32 1.86425 0.00001 -0.00002 0.00000 -0.00002 1.86423 A33 1.85822 -0.00001 0.00008 0.00009 0.00017 1.85838 A34 1.94434 -0.00002 -0.00009 0.00007 -0.00002 1.94432 A35 1.92828 0.00000 -0.00001 -0.00004 -0.00005 1.92822 A36 1.94542 -0.00002 0.00007 -0.00008 -0.00001 1.94541 A37 1.88563 0.00002 0.00001 0.00004 0.00005 1.88567 A38 1.88547 0.00002 0.00003 0.00003 0.00006 1.88553 A39 1.87199 0.00001 -0.00001 -0.00001 -0.00002 1.87197 A40 1.92682 -0.00002 -0.00006 0.00003 -0.00003 1.92679 A41 1.94760 0.00003 -0.00002 -0.00002 -0.00004 1.94756 A42 1.93569 -0.00001 0.00005 -0.00005 0.00000 1.93569 A43 1.88281 -0.00001 0.00000 0.00001 0.00001 1.88282 A44 1.89603 0.00001 0.00001 0.00004 0.00005 1.89608 A45 1.87281 0.00000 0.00002 0.00000 0.00002 1.87283 A46 1.93562 -0.00004 0.00007 -0.00005 0.00002 1.93563 A47 1.92613 0.00000 -0.00005 0.00000 -0.00005 1.92608 A48 1.94775 0.00000 -0.00014 0.00004 -0.00009 1.94765 A49 1.89611 0.00002 0.00006 0.00002 0.00008 1.89619 A50 1.87302 0.00002 0.00005 0.00000 0.00005 1.87307 A51 1.88318 0.00000 0.00001 -0.00001 0.00000 1.88318 A52 1.92813 0.00001 -0.00009 0.00004 -0.00005 1.92808 A53 1.94656 -0.00002 0.00009 -0.00011 -0.00002 1.94655 A54 1.94408 0.00000 0.00003 0.00004 0.00006 1.94414 A55 1.87148 0.00000 -0.00004 0.00001 -0.00003 1.87145 A56 1.88524 0.00001 -0.00001 0.00001 0.00000 1.88524 A57 1.88559 0.00001 0.00002 0.00001 0.00003 1.88561 D1 -1.25204 -0.00004 -0.00094 0.00003 -0.00091 -1.25294 D2 2.29992 0.00003 -0.00031 0.00059 0.00027 2.30019 D3 0.96556 -0.00004 -0.00088 -0.00001 -0.00089 0.96467 D4 -1.76567 0.00002 -0.00026 0.00054 0.00029 -1.76538 D5 3.01946 -0.00008 -0.00102 0.00005 -0.00097 3.01849 D6 0.28823 -0.00001 -0.00039 0.00060 0.00021 0.28844 D7 -3.05466 -0.00003 -0.00031 -0.00008 -0.00040 -3.05506 D8 -0.95258 -0.00003 -0.00022 -0.00010 -0.00031 -0.95289 D9 1.14120 -0.00003 -0.00033 -0.00008 -0.00041 1.14079 D10 0.96672 0.00001 -0.00034 -0.00013 -0.00047 0.96624 D11 3.06880 0.00001 -0.00025 -0.00014 -0.00039 3.06841 D12 -1.12061 0.00002 -0.00036 -0.00012 -0.00048 -1.12110 D13 -1.05024 0.00000 -0.00037 -0.00013 -0.00049 -1.05073 D14 1.05184 0.00000 -0.00027 -0.00014 -0.00041 1.05143 D15 -3.13757 0.00001 -0.00038 -0.00012 -0.00050 -3.13807 D16 3.07560 -0.00002 -0.00030 -0.00014 -0.00044 3.07516 D17 -1.12797 -0.00003 -0.00035 -0.00017 -0.00052 -1.12849 D18 0.98030 -0.00004 -0.00025 -0.00021 -0.00045 0.97984 D19 -0.98228 0.00000 -0.00039 -0.00013 -0.00051 -0.98279 D20 1.09734 -0.00001 -0.00044 -0.00015 -0.00059 1.09675 D21 -3.07758 -0.00001 -0.00033 -0.00019 -0.00052 -3.07810 D22 1.03133 0.00002 -0.00019 -0.00016 -0.00035 1.03098 D23 3.11095 0.00001 -0.00024 -0.00019 -0.00043 3.11052 D24 -1.06397 0.00000 -0.00014 -0.00022 -0.00037 -1.06433 D25 -1.76932 0.00006 0.00104 0.00013 0.00117 -1.76816 D26 2.29688 0.00007 0.00121 0.00017 0.00138 2.29826 D27 0.28457 0.00005 0.00108 0.00021 0.00129 0.28586 D28 0.96161 0.00001 0.00041 -0.00041 0.00000 0.96161 D29 -1.25537 0.00001 0.00058 -0.00037 0.00021 -1.25516 D30 3.01550 -0.00001 0.00045 -0.00033 0.00013 3.01563 D31 0.96822 -0.00003 -0.00114 -0.00022 -0.00136 0.96686 D32 -1.24781 -0.00005 -0.00120 -0.00015 -0.00136 -1.24917 D33 3.02314 -0.00005 -0.00126 -0.00022 -0.00148 3.02166 D34 -1.76290 0.00001 -0.00051 0.00030 -0.00021 -1.76312 D35 2.30424 -0.00001 -0.00058 0.00037 -0.00021 2.30404 D36 0.29201 0.00000 -0.00063 0.00030 -0.00033 0.29168 D37 3.07720 0.00001 0.00082 -0.00056 0.00025 3.07746 D38 -1.12629 0.00001 0.00078 -0.00058 0.00020 -1.12608 D39 0.98171 -0.00001 0.00077 -0.00063 0.00013 0.98184 D40 -0.98119 0.00000 0.00062 -0.00070 -0.00008 -0.98128 D41 1.09850 0.00000 0.00058 -0.00072 -0.00013 1.09837 D42 -3.07669 -0.00002 0.00057 -0.00077 -0.00020 -3.07689 D43 1.03309 0.00001 0.00076 -0.00066 0.00011 1.03320 D44 3.11279 0.00002 0.00073 -0.00068 0.00005 3.11284 D45 -1.06240 0.00000 0.00072 -0.00073 -0.00001 -1.06242 D46 1.13819 -0.00004 0.00029 -0.00049 -0.00020 1.13799 D47 -3.05774 -0.00004 0.00022 -0.00043 -0.00021 -3.05795 D48 -0.95560 -0.00003 0.00029 -0.00042 -0.00013 -0.95573 D49 -1.12335 0.00004 0.00049 -0.00042 0.00007 -1.12328 D50 0.96391 0.00003 0.00042 -0.00036 0.00006 0.96397 D51 3.06605 0.00004 0.00049 -0.00035 0.00014 3.06619 D52 -3.14054 0.00001 0.00038 -0.00049 -0.00011 -3.14066 D53 -1.05329 0.00000 0.00031 -0.00043 -0.00012 -1.05341 D54 1.04885 0.00001 0.00038 -0.00042 -0.00004 1.04881 D55 0.97603 -0.00002 -0.00007 -0.00014 -0.00020 0.97583 D56 3.07208 -0.00002 -0.00012 -0.00007 -0.00019 3.07190 D57 -1.13148 -0.00002 -0.00009 -0.00017 -0.00026 -1.13174 D58 -3.08299 0.00000 -0.00003 -0.00015 -0.00019 -3.08318 D59 -0.98694 0.00000 -0.00008 -0.00009 -0.00017 -0.98711 D60 1.09268 0.00000 -0.00006 -0.00018 -0.00024 1.09244 D61 -1.06854 0.00001 0.00009 -0.00010 -0.00001 -1.06856 D62 1.02751 0.00002 0.00004 -0.00004 0.00000 1.02751 D63 3.10713 0.00002 0.00006 -0.00013 -0.00007 3.10706 D64 -0.95485 -0.00001 0.00002 0.00008 0.00010 -0.95475 D65 1.13883 -0.00001 -0.00004 0.00010 0.00006 1.13889 D66 -3.05734 0.00000 0.00001 0.00005 0.00006 -3.05728 D67 3.06799 0.00001 0.00004 0.00004 0.00008 3.06807 D68 -1.12151 0.00001 -0.00001 0.00005 0.00004 -1.12147 D69 0.96550 0.00002 0.00004 0.00000 0.00004 0.96554 D70 1.04977 -0.00001 -0.00002 0.00004 0.00002 1.04979 D71 -3.13974 -0.00002 -0.00007 0.00006 -0.00001 -3.13975 D72 -1.05273 -0.00001 -0.00003 0.00001 -0.00002 -1.05274 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-3.939250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296861 -0.166631 0.098291 2 7 0 0.142675 0.304627 1.415537 3 6 0 1.338192 -0.298565 2.013402 4 6 0 1.067590 -1.359770 3.102462 5 1 0 2.009362 -1.804032 3.447638 6 1 0 0.575188 -0.920402 3.978185 7 1 0 0.431057 -2.166450 2.725510 8 6 0 2.309092 0.777129 2.536462 9 1 0 1.872180 1.344997 3.366937 10 1 0 3.236817 0.321934 2.904520 11 1 0 2.559423 1.485054 1.740066 12 1 0 1.854500 -0.811558 1.193685 13 6 0 -0.844587 0.931462 2.300411 14 6 0 -2.097927 0.079074 2.597951 15 1 0 -1.827950 -0.895667 3.015965 16 1 0 -2.747219 0.590144 3.319530 17 1 0 -2.690680 -0.092656 1.691773 18 6 0 -1.249846 2.328036 1.791973 19 1 0 -0.363754 2.955294 1.652847 20 1 0 -1.776052 2.270730 0.831258 21 1 0 -1.922077 2.823687 2.503164 22 1 0 -0.331577 1.085551 3.256820 23 6 0 0.653710 0.310539 -1.015991 24 1 0 0.270725 0.028611 -2.004521 25 1 0 0.765135 1.398838 -0.981247 26 1 0 1.651214 -0.133889 -0.913361 27 6 0 -0.540148 -1.687974 -0.010979 28 1 0 -0.929272 -1.943928 -1.004248 29 1 0 0.387700 -2.255039 0.130323 30 1 0 -1.263916 -2.031066 0.734846 31 1 0 -1.260878 0.321348 -0.086050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466429 0.000000 3 C 2.521598 1.466473 0.000000 4 C 3.508611 2.543895 1.544485 0.000000 5 H 4.383820 3.472808 2.184934 1.097019 0.000000 6 H 4.047496 2.873139 2.197551 1.096538 1.766108 7 H 3.381039 2.811657 2.195219 1.094531 1.773093 8 C 3.691389 2.484571 1.540570 2.535354 2.753629 9 H 4.204022 2.807404 2.195107 2.834268 3.153049 10 H 4.538778 3.433815 2.187211 2.751883 2.514231 11 H 3.685356 2.709132 2.178856 3.489228 3.746526 12 H 2.498835 2.055586 1.096208 2.136164 2.467649 13 C 2.520941 1.466495 2.521876 3.090218 4.116319 14 C 3.090713 2.543476 3.505883 3.513588 4.597595 15 H 3.374692 2.808102 3.374332 2.933773 3.966917 16 H 4.117444 3.472491 4.380223 4.289761 5.326683 17 H 2.876634 2.874376 4.046931 4.209538 5.301157 18 C 3.162293 2.484955 3.694049 4.548385 5.517033 19 H 3.488199 2.709026 3.689745 4.771782 5.612855 20 H 2.943803 2.808639 4.206810 5.140544 6.146421 21 H 4.167342 3.433918 4.540668 5.176734 6.145244 22 H 3.397863 2.055500 2.499999 2.821540 3.723721 23 C 1.540422 2.484657 3.164924 4.463506 5.121834 24 H 2.186799 3.433567 4.170160 5.351997 6.008950 25 H 2.178056 2.707273 3.489626 4.937416 5.605488 26 H 2.195337 2.809226 2.948057 4.239131 4.683584 27 C 1.544543 2.543945 3.091397 3.519383 4.298314 28 H 2.185022 3.472813 4.117623 4.603668 5.336143 29 H 2.197976 2.874666 2.877014 3.177636 3.719916 30 H 2.194656 2.810214 3.377459 3.390009 4.257362 31 H 1.096098 2.055481 3.398109 4.291215 5.262951 6 7 8 9 10 6 H 0.000000 7 H 1.772739 0.000000 8 C 2.822517 3.496771 0.000000 9 H 2.681015 3.849483 1.096839 0.000000 10 H 3.127367 3.754516 1.096970 1.767122 0.000000 11 H 3.838305 4.339875 1.094563 1.771617 1.779793 12 H 3.066256 2.491668 2.129232 3.061709 2.474381 13 C 2.874037 3.377134 3.166264 2.947763 4.170651 14 C 3.170101 3.384436 4.462385 4.237410 5.349062 15 H 2.588736 2.608135 4.488128 4.339898 5.210263 16 H 3.708634 4.248895 5.120004 4.680907 6.004403 17 H 4.071699 3.887734 5.144681 5.068797 6.064475 18 C 4.320026 4.888489 3.952925 3.632344 5.039083 19 H 4.616257 5.292881 3.559394 3.245083 4.633075 20 H 5.061107 5.305477 4.671934 4.538308 5.764120 21 H 4.736055 5.521606 4.700245 4.162813 5.747525 22 H 2.316557 3.382220 2.754483 2.221707 3.666152 23 C 5.144237 4.492647 3.946887 4.665279 4.694995 24 H 6.065155 5.217010 5.033463 5.757612 5.743033 25 H 5.478223 5.153924 3.891607 4.487221 4.729494 26 H 5.069877 4.342979 3.628227 4.533969 4.159102 27 C 4.212669 2.942882 4.548006 5.140871 5.177387 28 H 5.304304 3.976318 5.516138 6.145926 6.145640 29 H 4.077065 2.597061 4.321492 5.063557 4.738610 30 H 3.890389 2.618016 4.888575 5.306675 5.522743 31 H 4.629372 4.117845 4.453087 4.773575 5.401182 11 12 13 14 15 11 H 0.000000 12 H 2.463711 0.000000 13 C 3.493957 3.398239 0.000000 14 C 4.940005 4.287991 1.544654 0.000000 15 H 5.152164 4.109527 2.194863 1.094415 0.000000 16 H 5.608566 5.259259 2.185203 1.097019 1.773371 17 H 5.482251 4.628560 2.197115 1.096360 1.772742 18 C 3.901775 4.455554 1.540507 2.535088 3.496373 19 H 3.273252 4.395526 2.178632 3.489014 4.339570 20 H 4.498840 4.776270 2.195376 2.833401 3.847299 21 H 4.738997 5.402987 2.186918 2.751873 3.755718 22 H 3.289077 3.554502 1.096194 2.137076 2.494467 23 C 3.550645 2.753846 3.691742 4.548148 4.885718 24 H 4.623992 3.666436 4.537786 5.176466 5.519421 25 H 3.260744 3.286775 3.684959 4.769649 5.288340 26 H 3.238286 2.222656 4.206224 5.141081 5.303252 27 C 4.768816 2.820223 3.506658 3.515061 3.383574 28 H 5.608937 3.723245 4.381302 4.293498 4.250715 29 H 4.614753 2.316437 4.047419 4.208992 3.883803 30 H 5.290698 3.379682 3.376892 2.935886 2.609745 31 H 4.391311 3.553417 2.498146 2.821915 3.380117 16 17 18 19 20 16 H 0.000000 17 H 1.766070 0.000000 18 C 2.756052 2.818827 0.000000 19 H 3.748689 3.834853 1.094518 0.000000 20 H 3.155793 2.676307 1.096881 1.771503 0.000000 21 H 2.517146 3.123165 1.096976 1.780093 1.767018 22 H 2.466715 3.066416 2.129029 2.463677 3.061782 23 C 5.517358 4.321978 3.946958 3.892641 3.627454 24 H 6.145635 4.737849 4.691786 4.726984 4.154279 25 H 5.611354 4.616519 3.551662 3.261196 3.240834 26 H 6.147178 5.063641 4.668624 4.493169 4.535641 27 C 4.599270 3.173200 4.458996 4.935522 4.231804 28 H 5.331183 3.714606 5.115788 5.601994 4.674341 29 H 5.300361 4.073138 5.142685 5.479994 5.065147 30 H 3.968819 2.590135 4.485474 5.149447 4.333247 31 H 3.725511 2.318704 2.748433 3.281199 2.215164 21 22 23 24 25 21 H 0.000000 22 H 2.473621 0.000000 23 C 5.033392 4.452903 0.000000 24 H 5.739342 5.400148 1.096975 0.000000 25 H 4.625194 4.388865 1.094539 1.780183 0.000000 26 H 5.760928 4.775867 1.096842 1.767141 1.771721 27 C 5.346562 4.291207 2.535626 2.752887 3.489067 28 H 6.001479 5.262288 2.754740 2.516237 3.747749 29 H 6.062912 4.631618 2.822585 3.128306 3.837819 30 H 5.208526 4.116177 3.496546 3.755200 4.338924 31 H 3.660998 3.552799 2.128510 2.472253 2.463146 26 27 28 29 30 26 H 0.000000 27 C 2.833997 0.000000 28 H 3.153317 1.097047 0.000000 29 H 2.680489 1.096554 1.765915 0.000000 30 H 3.848876 1.094444 1.773140 1.772977 0.000000 31 H 3.061366 2.135992 2.466683 3.066332 2.491531 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966444 1.088123 -0.049152 2 7 0 -0.000611 0.000386 -0.228174 3 6 0 -1.426532 0.293064 -0.050327 4 6 0 -2.026483 -0.146092 1.303422 5 1 0 -3.075002 0.167697 1.378227 6 1 0 -2.004464 -1.236406 1.417988 7 1 0 -1.480870 0.293640 2.144219 8 6 0 -2.264337 -0.261679 -1.218103 9 1 0 -2.234982 -1.357651 -1.250346 10 1 0 -3.316195 0.034085 -1.120839 11 1 0 -1.883039 0.113093 -2.173209 12 1 0 -1.514281 1.384817 -0.095564 13 6 0 0.459316 -1.381277 -0.054727 14 6 0 1.131362 -1.686647 1.302130 15 1 0 0.473917 -1.432961 2.139478 16 1 0 1.379821 -2.752596 1.376100 17 1 0 2.065732 -1.125820 1.422259 18 6 0 1.367334 -1.822635 -1.218286 19 1 0 0.859042 -1.674409 -2.176219 20 1 0 2.302016 -1.249037 -1.240748 21 1 0 1.636696 -2.881888 -1.124564 22 1 0 -0.441264 -2.003828 -0.109726 23 6 0 0.900521 2.096615 -1.211691 24 1 0 1.685022 2.857243 -1.114962 25 1 0 1.027899 1.582405 -2.169491 26 1 0 -0.062137 2.621725 -1.236415 27 6 0 0.892325 1.820270 1.308818 28 1 0 1.690026 2.569547 1.384769 29 1 0 -0.061325 2.347798 1.430040 30 1 0 1.002405 1.122707 2.144937 31 1 0 1.955557 0.618682 -0.101212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633900 1.1622703 0.9333473 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8730719761 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 0.000420 -0.000034 0.032361 Ang= 3.71 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351293330 A.U. after 7 cycles NFock= 7 Conv=0.22D-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 0.000004079 0.000031960 0.000088162 2 7 -0.000117600 -0.000094500 -0.000070369 3 6 -0.000054393 0.000021325 -0.000005308 4 6 0.000021516 -0.000006957 0.000005736 5 1 -0.000013534 -0.000015739 0.000001180 6 1 0.000019959 -0.000028448 0.000049712 7 1 0.000018265 0.000021717 -0.000000239 8 6 -0.000018281 -0.000012135 -0.000012146 9 1 0.000016970 0.000006010 -0.000002799 10 1 -0.000000519 -0.000004692 0.000006000 11 1 -0.000005016 -0.000018852 -0.000016092 12 1 0.000016165 0.000007649 -0.000025182 13 6 0.000046415 -0.000037668 0.000022111 14 6 0.000063273 0.000006397 -0.000007362 15 1 -0.000032508 0.000019024 -0.000009901 16 1 -0.000001267 -0.000002111 -0.000002656 17 1 -0.000032283 0.000015795 0.000031747 18 6 0.000012828 0.000022676 -0.000050847 19 1 -0.000007213 0.000008579 0.000003288 20 1 -0.000002206 0.000004522 0.000064748 21 1 0.000006794 -0.000001389 0.000005238 22 1 -0.000025049 0.000025262 0.000009313 23 6 -0.000035422 0.000003584 0.000037428 24 1 0.000016763 0.000013653 -0.000025061 25 1 0.000019409 -0.000003826 -0.000001608 26 1 0.000017527 -0.000015979 -0.000011261 27 6 -0.000002362 -0.000041237 -0.000024001 28 1 -0.000000698 0.000015794 0.000002142 29 1 -0.000012563 0.000003675 0.000024034 30 1 0.000003774 0.000019001 -0.000052990 31 1 0.000077177 0.000036912 -0.000033018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117600 RMS 0.000030900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157739 RMS 0.000032902 Search for a local minimum. Step number 40 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -5.79D-06 DEPred=-3.94D-07 R= 1.47D+01 TightC=F SS= 1.41D+00 RLast= 4.31D-03 DXNew= 8.4090D-02 1.2941D-02 Trust test= 1.47D+01 RLast= 4.31D-03 DXMaxT set to 5.00D-02 ITU= 1 1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00122 0.00246 0.00281 0.00332 0.00402 Eigenvalues --- 0.00443 0.00843 0.01202 0.01747 0.02821 Eigenvalues --- 0.03925 0.04580 0.04747 0.04992 0.05174 Eigenvalues --- 0.05230 0.05299 0.05362 0.05381 0.05426 Eigenvalues --- 0.05468 0.05481 0.05508 0.05571 0.05598 Eigenvalues --- 0.05758 0.06014 0.06307 0.06637 0.06802 Eigenvalues --- 0.07751 0.14124 0.14471 0.14997 0.15347 Eigenvalues --- 0.15686 0.15827 0.15905 0.15996 0.16008 Eigenvalues --- 0.16085 0.16096 0.16177 0.16281 0.16450 Eigenvalues --- 0.16602 0.16943 0.17365 0.17878 0.19212 Eigenvalues --- 0.19705 0.20336 0.21805 0.22319 0.26282 Eigenvalues --- 0.27618 0.27863 0.28199 0.28457 0.28926 Eigenvalues --- 0.29287 0.30265 0.31431 0.32009 0.32074 Eigenvalues --- 0.32081 0.32117 0.32137 0.32179 0.32197 Eigenvalues --- 0.32236 0.32314 0.32388 0.32463 0.32634 Eigenvalues --- 0.32636 0.32672 0.32943 0.33118 0.33382 Eigenvalues --- 0.33571 0.33926 0.34957 0.42807 0.46210 Eigenvalues --- 0.54459 0.72616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.25751499D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45201 0.94290 -0.27499 -0.01383 -0.10609 Iteration 1 RMS(Cart)= 0.00050534 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77115 -0.00005 -0.00006 0.00004 -0.00002 2.77113 R2 2.91098 0.00001 0.00003 -0.00003 0.00000 2.91097 R3 2.91876 0.00002 0.00001 0.00000 0.00001 2.91877 R4 2.07133 -0.00005 0.00000 0.00000 0.00000 2.07132 R5 2.77123 0.00000 -0.00002 0.00004 0.00002 2.77125 R6 2.77127 0.00004 -0.00001 0.00002 0.00001 2.77128 R7 2.91865 0.00004 0.00001 0.00002 0.00003 2.91868 R8 2.91126 -0.00002 -0.00001 0.00001 0.00000 2.91126 R9 2.07153 0.00002 0.00001 -0.00001 0.00000 2.07153 R10 2.07307 0.00000 0.00000 0.00000 0.00000 2.07306 R11 2.07216 0.00002 0.00002 -0.00003 -0.00001 2.07214 R12 2.06836 -0.00003 0.00001 -0.00002 -0.00001 2.06835 R13 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R14 2.07297 0.00000 0.00001 -0.00002 -0.00001 2.07297 R15 2.06842 0.00000 0.00000 -0.00001 -0.00001 2.06842 R16 2.91897 -0.00001 0.00002 -0.00002 0.00000 2.91898 R17 2.91114 0.00002 0.00004 -0.00003 0.00000 2.91114 R18 2.07151 0.00000 0.00000 0.00000 0.00000 2.07151 R19 2.06814 -0.00003 0.00000 -0.00001 0.00000 2.06814 R20 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R21 2.07182 -0.00001 -0.00001 0.00000 -0.00001 2.07181 R22 2.06834 -0.00001 0.00001 -0.00001 0.00000 2.06834 R23 2.07281 -0.00005 -0.00001 0.00000 -0.00001 2.07280 R24 2.07298 0.00000 0.00000 -0.00001 -0.00001 2.07298 R25 2.07298 0.00001 0.00000 -0.00001 -0.00001 2.07297 R26 2.06838 0.00000 0.00001 -0.00002 -0.00001 2.06837 R27 2.07273 0.00002 0.00001 -0.00001 0.00000 2.07273 R28 2.07312 -0.00001 -0.00001 0.00001 0.00000 2.07312 R29 2.07219 0.00000 0.00002 -0.00003 -0.00001 2.07217 R30 2.06820 -0.00004 0.00000 -0.00002 -0.00002 2.06818 A1 1.94471 -0.00006 0.00006 -0.00002 0.00005 1.94476 A2 2.01230 0.00008 -0.00012 0.00015 0.00003 2.01233 A3 1.84587 0.00000 0.00004 -0.00009 -0.00006 1.84581 A4 1.92958 -0.00003 0.00003 -0.00008 -0.00005 1.92953 A5 1.85789 0.00000 -0.00001 -0.00004 -0.00005 1.85784 A6 1.86302 0.00000 0.00000 0.00007 0.00007 1.86309 A7 2.06961 -0.00008 0.00000 -0.00004 -0.00004 2.06957 A8 2.06870 0.00016 0.00007 -0.00003 0.00004 2.06874 A9 2.06990 -0.00005 0.00010 -0.00018 -0.00009 2.06982 A10 2.01225 0.00012 -0.00002 0.00012 0.00010 2.01236 A11 1.94442 -0.00008 0.00008 -0.00012 -0.00004 1.94438 A12 1.84585 -0.00002 -0.00006 0.00002 -0.00003 1.84582 A13 1.92919 -0.00002 -0.00001 0.00000 -0.00001 1.92918 A14 1.86320 -0.00001 -0.00002 0.00005 0.00003 1.86324 A15 1.85857 0.00001 0.00002 -0.00008 -0.00007 1.85850 A16 1.92806 0.00000 -0.00004 0.00003 -0.00001 1.92805 A17 1.94604 0.00007 0.00008 -0.00005 0.00003 1.94608 A18 1.94490 -0.00002 -0.00004 0.00002 -0.00002 1.94489 A19 1.87180 -0.00004 -0.00001 -0.00001 -0.00002 1.87179 A20 1.88510 0.00000 0.00000 0.00001 0.00001 1.88510 A21 1.88515 -0.00001 0.00000 0.00000 0.00000 1.88515 A22 1.94715 0.00003 0.00004 -0.00001 0.00003 1.94718 A23 1.93603 0.00001 -0.00003 0.00002 -0.00001 1.93602 A24 1.92698 -0.00004 0.00001 -0.00002 -0.00001 1.92697 A25 1.87305 -0.00001 -0.00001 0.00002 0.00001 1.87306 A26 1.88299 0.00000 0.00001 -0.00003 -0.00002 1.88297 A27 1.89556 0.00001 -0.00001 0.00001 0.00000 1.89556 A28 2.01153 0.00005 -0.00005 0.00009 0.00004 2.01157 A29 1.94492 0.00002 -0.00001 0.00003 0.00002 1.94494 A30 1.84572 -0.00001 0.00005 -0.00003 0.00002 1.84575 A31 1.92879 -0.00005 0.00003 -0.00010 -0.00007 1.92872 A32 1.86423 0.00000 0.00004 0.00000 0.00004 1.86427 A33 1.85838 0.00000 -0.00006 0.00000 -0.00006 1.85833 A34 1.94432 0.00003 -0.00003 0.00007 0.00004 1.94436 A35 1.92822 -0.00001 0.00002 -0.00002 0.00000 1.92823 A36 1.94541 0.00004 0.00001 -0.00003 -0.00002 1.94539 A37 1.88567 -0.00001 0.00001 0.00002 0.00002 1.88570 A38 1.88553 -0.00002 -0.00001 0.00001 0.00000 1.88552 A39 1.87197 -0.00003 0.00001 -0.00005 -0.00004 1.87193 A40 1.92679 0.00003 0.00000 0.00002 0.00003 1.92682 A41 1.94756 0.00000 0.00003 0.00003 0.00006 1.94762 A42 1.93569 -0.00002 -0.00001 -0.00010 -0.00011 1.93558 A43 1.88282 0.00000 -0.00001 0.00003 0.00003 1.88285 A44 1.89608 -0.00001 -0.00001 0.00003 0.00002 1.89610 A45 1.87283 -0.00001 0.00000 -0.00002 -0.00002 1.87281 A46 1.93563 0.00004 -0.00001 -0.00008 -0.00009 1.93554 A47 1.92608 0.00001 0.00002 0.00001 0.00003 1.92611 A48 1.94765 0.00000 0.00001 0.00009 0.00010 1.94775 A49 1.89619 -0.00002 -0.00001 0.00001 0.00000 1.89619 A50 1.87307 -0.00002 -0.00002 -0.00003 -0.00005 1.87302 A51 1.88318 -0.00001 0.00001 0.00000 0.00001 1.88319 A52 1.92808 -0.00001 0.00000 0.00002 0.00001 1.92809 A53 1.94655 0.00000 0.00001 -0.00007 -0.00006 1.94649 A54 1.94414 0.00000 -0.00003 0.00006 0.00002 1.94416 A55 1.87145 0.00001 0.00002 -0.00001 0.00000 1.87146 A56 1.88524 0.00000 0.00002 -0.00001 0.00001 1.88525 A57 1.88561 0.00000 -0.00001 0.00003 0.00001 1.88562 D1 -1.25294 0.00006 0.00033 -0.00007 0.00026 -1.25268 D2 2.30019 0.00002 -0.00013 0.00065 0.00051 2.30070 D3 0.96467 0.00004 0.00033 -0.00007 0.00026 0.96493 D4 -1.76538 -0.00001 -0.00013 0.00064 0.00051 -1.76487 D5 3.01849 0.00009 0.00029 0.00004 0.00033 3.01882 D6 0.28844 0.00004 -0.00017 0.00075 0.00058 0.28902 D7 -3.05506 0.00002 0.00035 -0.00006 0.00030 -3.05476 D8 -0.95289 0.00003 0.00035 -0.00009 0.00026 -0.95263 D9 1.14079 0.00002 0.00038 -0.00003 0.00035 1.14114 D10 0.96624 -0.00001 0.00044 -0.00018 0.00026 0.96650 D11 3.06841 0.00000 0.00043 -0.00021 0.00022 3.06863 D12 -1.12110 -0.00001 0.00047 -0.00015 0.00032 -1.12078 D13 -1.05073 0.00000 0.00042 -0.00019 0.00023 -1.05051 D14 1.05143 0.00000 0.00042 -0.00023 0.00019 1.05162 D15 -3.13807 0.00000 0.00045 -0.00017 0.00028 -3.13779 D16 3.07516 0.00004 0.00031 -0.00007 0.00024 3.07539 D17 -1.12849 0.00005 0.00034 -0.00012 0.00021 -1.12827 D18 0.97984 0.00005 0.00031 -0.00010 0.00021 0.98005 D19 -0.98279 -0.00001 0.00033 -0.00004 0.00028 -0.98251 D20 1.09675 0.00000 0.00035 -0.00010 0.00026 1.09701 D21 -3.07810 0.00001 0.00033 -0.00008 0.00025 -3.07785 D22 1.03098 -0.00002 0.00033 -0.00009 0.00024 1.03122 D23 3.11052 -0.00001 0.00036 -0.00014 0.00021 3.11074 D24 -1.06433 0.00000 0.00033 -0.00012 0.00021 -1.06413 D25 -1.76816 -0.00008 -0.00039 0.00033 -0.00006 -1.76821 D26 2.29826 -0.00009 -0.00043 0.00034 -0.00010 2.29816 D27 0.28586 -0.00004 -0.00046 0.00048 0.00002 0.28588 D28 0.96161 0.00001 0.00007 -0.00035 -0.00028 0.96133 D29 -1.25516 0.00001 0.00003 -0.00034 -0.00032 -1.25548 D30 3.01563 0.00005 0.00000 -0.00020 -0.00020 3.01543 D31 0.96686 0.00002 0.00049 -0.00019 0.00031 0.96717 D32 -1.24917 0.00003 0.00050 -0.00015 0.00035 -1.24882 D33 3.02166 0.00003 0.00055 -0.00016 0.00039 3.02205 D34 -1.76312 -0.00002 0.00005 0.00049 0.00054 -1.76257 D35 2.30404 0.00000 0.00006 0.00053 0.00059 2.30462 D36 0.29168 -0.00001 0.00011 0.00052 0.00063 0.29231 D37 3.07746 0.00001 -0.00001 -0.00046 -0.00048 3.07698 D38 -1.12608 0.00000 0.00000 -0.00048 -0.00048 -1.12656 D39 0.98184 0.00002 0.00003 -0.00050 -0.00047 0.98137 D40 -0.98128 -0.00002 0.00008 -0.00053 -0.00045 -0.98173 D41 1.09837 -0.00002 0.00009 -0.00055 -0.00046 1.09791 D42 -3.07689 0.00000 0.00013 -0.00057 -0.00045 -3.07734 D43 1.03320 -0.00002 0.00008 -0.00060 -0.00052 1.03268 D44 3.11284 -0.00003 0.00010 -0.00062 -0.00052 3.11232 D45 -1.06242 -0.00001 0.00013 -0.00064 -0.00051 -1.06293 D46 1.13799 0.00004 0.00003 -0.00035 -0.00032 1.13767 D47 -3.05795 0.00005 0.00002 -0.00032 -0.00030 -3.05825 D48 -0.95573 0.00004 0.00000 -0.00030 -0.00031 -0.95604 D49 -1.12328 -0.00004 0.00000 -0.00042 -0.00042 -1.12370 D50 0.96397 -0.00003 -0.00001 -0.00038 -0.00039 0.96357 D51 3.06619 -0.00004 -0.00004 -0.00037 -0.00041 3.06578 D52 -3.14066 -0.00002 0.00002 -0.00043 -0.00041 -3.14107 D53 -1.05341 -0.00001 0.00001 -0.00040 -0.00039 -1.05380 D54 1.04881 -0.00002 -0.00002 -0.00038 -0.00040 1.04841 D55 0.97583 0.00000 -0.00013 -0.00031 -0.00044 0.97539 D56 3.07190 -0.00001 -0.00013 -0.00025 -0.00038 3.07151 D57 -1.13174 -0.00002 -0.00010 -0.00034 -0.00045 -1.13218 D58 -3.08318 0.00002 -0.00016 -0.00028 -0.00044 -3.08361 D59 -0.98711 0.00001 -0.00016 -0.00022 -0.00038 -0.98749 D60 1.09244 0.00000 -0.00013 -0.00031 -0.00044 1.09200 D61 -1.06856 -0.00001 -0.00019 -0.00033 -0.00052 -1.06907 D62 1.02751 -0.00001 -0.00019 -0.00027 -0.00046 1.02705 D63 3.10706 -0.00003 -0.00016 -0.00036 -0.00052 3.10654 D64 -0.95475 0.00001 -0.00002 0.00030 0.00027 -0.95448 D65 1.13889 0.00003 -0.00001 0.00037 0.00036 1.13925 D66 -3.05728 0.00001 -0.00001 0.00031 0.00030 -3.05698 D67 3.06807 -0.00002 0.00003 0.00023 0.00026 3.06833 D68 -1.12147 0.00000 0.00004 0.00031 0.00035 -1.12113 D69 0.96554 -0.00002 0.00005 0.00024 0.00029 0.96582 D70 1.04979 0.00001 0.00000 0.00028 0.00028 1.05007 D71 -3.13975 0.00003 0.00001 0.00036 0.00037 -3.13939 D72 -1.05274 0.00001 0.00001 0.00029 0.00031 -1.05244 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002077 0.001800 NO RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-1.826231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296684 -0.166369 0.098181 2 7 0 0.142751 0.304836 1.415466 3 6 0 1.338160 -0.298513 2.013416 4 6 0 1.067504 -1.359688 3.102511 5 1 0 2.009219 -1.804347 3.447327 6 1 0 0.575588 -0.920215 3.978445 7 1 0 0.430526 -2.166080 2.725711 8 6 0 2.309166 0.777101 2.536441 9 1 0 1.872189 1.345309 3.366648 10 1 0 3.236695 0.321792 2.904843 11 1 0 2.559853 1.484753 1.739919 12 1 0 1.854460 -0.811515 1.193701 13 6 0 -0.844578 0.931485 2.300405 14 6 0 -2.097648 0.078805 2.598254 15 1 0 -1.827371 -0.895988 3.015950 16 1 0 -2.746776 0.589624 3.320158 17 1 0 -2.690712 -0.092812 1.692268 18 6 0 -1.250389 2.327857 1.791850 19 1 0 -0.364523 2.955325 1.652223 20 1 0 -1.777060 2.270284 0.831412 21 1 0 -1.922417 2.823399 2.503303 22 1 0 -0.331476 1.085931 3.256707 23 6 0 0.654220 0.310367 -1.016002 24 1 0 0.271063 0.028692 -2.004533 25 1 0 0.766234 1.398600 -0.981214 26 1 0 1.651489 -0.134611 -0.913470 27 6 0 -0.540462 -1.687639 -0.011068 28 1 0 -0.929250 -1.943552 -1.004481 29 1 0 0.387155 -2.254960 0.130663 30 1 0 -1.264641 -2.030440 0.734481 31 1 0 -1.260464 0.321998 -0.086359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466417 0.000000 3 C 2.521567 1.466484 0.000000 4 C 3.508706 2.543999 1.544499 0.000000 5 H 4.383713 3.472868 2.184939 1.097017 0.000000 6 H 4.047912 2.873492 2.197583 1.096531 1.766090 7 H 3.381064 2.811580 2.195216 1.094526 1.773091 8 C 3.691301 2.484547 1.540570 2.535356 2.753826 9 H 4.203815 2.807249 2.195125 2.834483 3.153668 10 H 4.538768 3.433805 2.187203 2.751696 2.514250 11 H 3.685283 2.709216 2.178846 3.489212 3.746547 12 H 2.498759 2.055570 1.096207 2.136199 2.467488 13 C 2.520965 1.466501 2.521825 3.090130 4.116353 14 C 3.090946 2.543514 3.505592 3.513079 4.597123 15 H 3.374719 2.808009 3.373817 2.933056 3.966185 16 H 4.117720 3.472509 4.379847 4.289047 5.326045 17 H 2.877133 2.874588 4.046882 4.209270 5.300843 18 C 3.162157 2.484979 3.694252 4.548456 5.517315 19 H 3.487782 2.708961 3.690128 4.772146 5.613513 20 H 2.943878 2.808875 4.207189 5.140636 6.146669 21 H 4.167293 3.433870 4.540670 5.176572 6.145321 22 H 3.397904 2.055521 2.500028 2.821697 3.724097 23 C 1.540421 2.484687 3.164787 4.463411 5.121459 24 H 2.186730 3.433528 4.170092 5.351992 6.008660 25 H 2.178076 2.707236 3.489283 4.937178 5.604986 26 H 2.195410 2.809511 2.948169 4.239099 4.683220 27 C 1.544547 2.543961 3.091508 3.519585 4.298254 28 H 2.185036 3.472835 4.117645 4.603836 5.335970 29 H 2.197932 2.874546 2.876952 3.177463 3.719463 30 H 2.194671 2.810340 3.377842 3.390630 4.257794 31 H 1.096098 2.055428 3.398077 4.291433 5.262994 6 7 8 9 10 6 H 0.000000 7 H 1.772728 0.000000 8 C 2.822331 3.496774 0.000000 9 H 2.681057 3.849551 1.096838 0.000000 10 H 3.126770 3.754488 1.096966 1.767124 0.000000 11 H 3.838251 4.339861 1.094560 1.771602 1.779787 12 H 3.066289 2.491884 2.129181 3.061683 2.474463 13 C 2.874279 3.376637 3.166331 2.947702 4.170595 14 C 3.170041 3.383403 4.462225 4.237224 5.348668 15 H 2.588667 2.606812 4.487773 4.339717 5.209616 16 H 3.708241 4.247648 5.119757 4.680604 6.003844 17 H 4.071844 3.886974 5.144722 5.068708 6.064353 18 C 4.320343 4.888051 3.953441 3.632614 5.039541 19 H 4.616809 5.292756 3.560213 3.245656 4.633932 20 H 5.061428 5.305010 4.672683 4.538724 5.764848 21 H 4.736108 5.520933 4.700503 4.162829 5.747670 22 H 2.316957 3.382037 2.754479 2.221599 3.666001 23 C 5.144416 4.492576 3.946713 4.664995 4.694926 24 H 6.065409 5.217054 5.033332 5.757314 5.743070 25 H 5.478273 5.153731 3.891118 4.486634 4.729073 26 H 5.070066 4.342955 3.628450 4.534124 4.159410 27 C 4.213160 2.943073 4.548091 5.140878 5.177573 28 H 5.304838 3.976536 5.516106 6.145847 6.145705 29 H 4.077068 2.596932 4.321492 5.063483 4.738734 30 H 3.891317 2.618584 4.888911 5.306947 5.523177 31 H 4.629990 4.117975 4.452916 4.773252 5.401085 11 12 13 14 15 11 H 0.000000 12 H 2.463490 0.000000 13 C 3.494338 3.398183 0.000000 14 C 4.940217 4.287726 1.544655 0.000000 15 H 5.152079 4.108967 2.194890 1.094414 0.000000 16 H 5.608807 5.258933 2.185205 1.097018 1.773384 17 H 5.482646 4.628573 2.197094 1.096352 1.772734 18 C 3.902751 4.455730 1.540509 2.535029 3.496357 19 H 3.274484 4.395818 2.178652 3.488992 4.339619 20 H 4.500139 4.776680 2.195415 2.833212 3.847079 21 H 4.739775 5.403004 2.186834 2.751821 3.755753 22 H 3.289299 3.554520 1.096194 2.137107 2.494728 23 C 3.550454 2.753540 3.691983 4.548543 4.885716 24 H 4.623807 3.666305 4.537861 5.176770 5.519394 25 H 3.260224 3.286199 3.685368 4.770353 5.288596 26 H 3.238509 2.222514 4.206650 5.141379 5.303066 27 C 4.768855 2.820410 3.506451 3.514785 3.383147 28 H 5.608818 3.723244 4.381241 4.293574 4.250633 29 H 4.614735 2.316585 4.047021 4.208291 3.882759 30 H 5.290958 3.380155 3.376621 2.935382 2.609358 31 H 4.391140 3.553330 2.498215 2.822617 3.380710 16 17 18 19 20 16 H 0.000000 17 H 1.766038 0.000000 18 C 2.756148 2.818525 0.000000 19 H 3.748823 3.834566 1.094518 0.000000 20 H 3.155761 2.675828 1.096877 1.771517 0.000000 21 H 2.517254 3.122874 1.096972 1.780105 1.766999 22 H 2.466580 3.066415 2.128987 2.463756 3.061774 23 C 5.517884 4.322713 3.947383 3.892694 3.628406 24 H 6.146082 4.738481 4.691855 4.726628 4.154771 25 H 5.612262 4.617607 3.552489 3.261441 3.242497 26 H 6.147590 5.064220 4.669412 4.493861 4.536858 27 C 4.599001 3.173074 4.458556 4.935039 4.231323 28 H 5.331312 3.714894 5.115421 5.601427 4.673938 29 H 5.299629 4.072685 5.142306 5.479712 5.064850 30 H 3.968273 2.589486 4.484751 5.148817 4.332228 31 H 3.726272 2.319739 2.747952 3.280211 2.214721 21 22 23 24 25 21 H 0.000000 22 H 2.473359 0.000000 23 C 5.033874 4.452992 0.000000 24 H 5.739540 5.400134 1.096970 0.000000 25 H 4.626095 4.388930 1.094536 1.780175 0.000000 26 H 5.761681 4.776217 1.096843 1.767105 1.771723 27 C 5.346150 4.291237 2.535584 2.752865 3.489056 28 H 6.001229 5.262397 2.754571 2.516068 3.747691 29 H 6.062448 4.631429 2.822599 3.128515 3.837770 30 H 5.207797 4.116332 3.496512 3.755077 4.338938 31 H 3.660810 3.552844 2.128470 2.472043 2.463198 26 27 28 29 30 26 H 0.000000 27 C 2.833880 0.000000 28 H 3.152898 1.097049 0.000000 29 H 2.680417 1.096547 1.765913 0.000000 30 H 3.848860 1.094436 1.773140 1.772973 0.000000 31 H 3.061385 2.136051 2.466854 3.066344 2.491538 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958522 1.095131 -0.049087 2 7 0 -0.000602 0.000456 -0.228382 3 6 0 -1.428585 0.282717 -0.050146 4 6 0 -2.025244 -0.161350 1.303472 5 1 0 -3.075848 0.145275 1.378699 6 1 0 -1.995822 -1.251551 1.417381 7 1 0 -1.482435 0.281560 2.144409 8 6 0 -2.262504 -0.277511 -1.218084 9 1 0 -2.224957 -1.373208 -1.251094 10 1 0 -3.316516 0.010315 -1.120364 11 1 0 -1.884257 0.100746 -2.173025 12 1 0 -1.524223 1.373825 -0.094943 13 6 0 0.469289 -1.377899 -0.055283 14 6 0 1.143145 -1.678924 1.301648 15 1 0 0.483841 -1.429931 2.138942 16 1 0 1.398944 -2.743147 1.375436 17 1 0 2.073618 -1.111727 1.422047 18 6 0 1.380882 -1.812255 -1.218685 19 1 0 0.871980 -1.667132 -2.176771 20 1 0 2.311563 -1.232171 -1.240458 21 1 0 1.657569 -2.869643 -1.125299 22 1 0 -0.426709 -2.006977 -0.110855 23 6 0 0.884831 2.103829 -1.210980 24 1 0 1.664014 2.869882 -1.114135 25 1 0 1.015355 1.591147 -2.169171 26 1 0 -0.081478 2.622229 -1.234917 27 6 0 0.879589 1.825957 1.309327 28 1 0 1.671669 2.581175 1.385303 29 1 0 -0.077942 2.346230 1.431250 30 1 0 0.995299 1.128804 2.145017 31 1 0 1.951001 0.632930 -0.101871 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633846 1.1622887 0.9333291 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8727006488 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000184 -0.000023 -0.003619 Ang= -0.42 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351290950 A.U. after 6 cycles NFock= 6 Conv=0.58D-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 -0.000005133 0.000031281 0.000073131 2 7 -0.000078939 -0.000075575 -0.000047664 3 6 -0.000032369 0.000016689 -0.000000698 4 6 0.000018731 -0.000004718 -0.000004851 5 1 -0.000011219 -0.000012773 -0.000000020 6 1 0.000007546 -0.000018910 0.000041271 7 1 0.000014555 0.000012465 -0.000001601 8 6 -0.000017493 -0.000011847 -0.000007969 9 1 0.000013846 0.000002135 -0.000002016 10 1 0.000002366 -0.000004579 0.000006409 11 1 -0.000001294 -0.000015249 -0.000012865 12 1 0.000005966 -0.000005198 -0.000016538 13 6 0.000033043 -0.000023659 0.000009124 14 6 0.000043042 0.000001056 -0.000006508 15 1 -0.000025694 0.000019323 -0.000009279 16 1 -0.000000358 -0.000001361 -0.000000489 17 1 -0.000020712 0.000011523 0.000021542 18 6 0.000008805 0.000020568 -0.000035863 19 1 -0.000006972 0.000006960 0.000004298 20 1 0.000002870 0.000001998 0.000049163 21 1 0.000005001 0.000004513 0.000002463 22 1 -0.000020195 0.000015202 0.000009792 23 6 -0.000029868 0.000004797 0.000027476 24 1 0.000013838 0.000013776 -0.000023439 25 1 0.000014484 -0.000000559 0.000002110 26 1 0.000013566 -0.000013134 -0.000004664 27 6 -0.000002009 -0.000030082 -0.000022305 28 1 -0.000000672 0.000014385 0.000002003 29 1 -0.000007689 -0.000000429 0.000018622 30 1 0.000000166 0.000017134 -0.000042076 31 1 0.000062789 0.000024269 -0.000028557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078939 RMS 0.000023212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101336 RMS 0.000024348 Search for a local minimum. Step number 41 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 2.38D-06 DEPred=-1.83D-07 R=-1.30D+01 Trust test=-1.30D+01 RLast= 3.17D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 ITU= 0 Eigenvalues --- 0.00031 0.00218 0.00266 0.00312 0.00393 Eigenvalues --- 0.00412 0.00793 0.01200 0.01520 0.01890 Eigenvalues --- 0.03827 0.04350 0.04627 0.04975 0.05105 Eigenvalues --- 0.05215 0.05281 0.05341 0.05374 0.05419 Eigenvalues --- 0.05451 0.05477 0.05481 0.05539 0.05593 Eigenvalues --- 0.05724 0.05925 0.06212 0.06522 0.06609 Eigenvalues --- 0.06859 0.13863 0.14499 0.14739 0.15145 Eigenvalues --- 0.15680 0.15717 0.15776 0.15907 0.16013 Eigenvalues --- 0.16020 0.16064 0.16094 0.16191 0.16401 Eigenvalues --- 0.16474 0.16744 0.16936 0.17487 0.18939 Eigenvalues --- 0.19557 0.19763 0.21139 0.21747 0.25653 Eigenvalues --- 0.27408 0.27661 0.27973 0.28450 0.28942 Eigenvalues --- 0.29063 0.29915 0.31454 0.31879 0.32036 Eigenvalues --- 0.32051 0.32086 0.32118 0.32152 0.32189 Eigenvalues --- 0.32196 0.32264 0.32341 0.32393 0.32477 Eigenvalues --- 0.32644 0.32703 0.32825 0.32944 0.33311 Eigenvalues --- 0.33359 0.33638 0.34672 0.37928 0.46151 Eigenvalues --- 0.52757 0.55948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.07682573D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16216 -0.49737 0.66892 -0.14429 -0.18942 Iteration 1 RMS(Cart)= 0.00054372 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77113 -0.00004 -0.00004 0.00004 0.00000 2.77113 R2 2.91097 0.00000 0.00002 -0.00003 -0.00001 2.91096 R3 2.91877 0.00001 0.00001 -0.00002 -0.00002 2.91875 R4 2.07132 -0.00004 0.00000 -0.00002 -0.00003 2.07130 R5 2.77125 0.00001 0.00001 0.00005 0.00006 2.77131 R6 2.77128 0.00004 0.00001 0.00003 0.00004 2.77133 R7 2.91868 0.00003 0.00001 -0.00004 -0.00003 2.91865 R8 2.91126 -0.00001 0.00000 -0.00001 -0.00001 2.91124 R9 2.07153 0.00002 0.00001 0.00000 0.00001 2.07154 R10 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R11 2.07214 0.00002 0.00001 0.00000 0.00001 2.07216 R12 2.06835 -0.00002 0.00002 -0.00001 0.00001 2.06836 R13 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R14 2.07297 0.00000 0.00001 0.00000 0.00001 2.07297 R15 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R16 2.91898 -0.00001 0.00002 -0.00003 -0.00001 2.91896 R17 2.91114 0.00002 0.00003 -0.00003 0.00000 2.91114 R18 2.07151 0.00000 0.00001 0.00000 0.00001 2.07151 R19 2.06814 -0.00002 0.00000 -0.00001 -0.00001 2.06813 R20 2.07306 0.00000 0.00000 0.00000 0.00000 2.07307 R21 2.07181 -0.00001 -0.00003 0.00003 0.00000 2.07181 R22 2.06834 -0.00001 0.00001 -0.00002 -0.00001 2.06833 R23 2.07280 -0.00004 0.00000 -0.00001 -0.00002 2.07278 R24 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 R25 2.07297 0.00001 0.00000 0.00001 0.00001 2.07298 R26 2.06837 0.00000 0.00001 -0.00001 -0.00001 2.06837 R27 2.07273 0.00002 0.00001 0.00000 0.00002 2.07275 R28 2.07312 -0.00001 0.00000 0.00000 0.00000 2.07312 R29 2.07217 0.00000 0.00001 0.00000 0.00001 2.07218 R30 2.06818 -0.00003 0.00000 -0.00001 -0.00001 2.06817 A1 1.94476 -0.00005 0.00005 -0.00010 -0.00005 1.94471 A2 2.01233 0.00006 -0.00008 0.00009 0.00000 2.01233 A3 1.84581 0.00001 0.00001 0.00004 0.00005 1.84586 A4 1.92953 -0.00001 0.00004 -0.00004 0.00000 1.92953 A5 1.85784 0.00000 -0.00002 -0.00001 -0.00003 1.85781 A6 1.86309 0.00000 0.00001 0.00003 0.00003 1.86312 A7 2.06957 -0.00006 -0.00002 -0.00002 -0.00004 2.06952 A8 2.06874 0.00010 0.00002 0.00000 0.00001 2.06876 A9 2.06982 -0.00003 0.00004 -0.00009 -0.00005 2.06977 A10 2.01236 0.00009 0.00001 0.00002 0.00003 2.01239 A11 1.94438 -0.00006 0.00001 -0.00010 -0.00008 1.94430 A12 1.84582 -0.00002 -0.00005 0.00006 0.00002 1.84583 A13 1.92918 -0.00001 0.00002 0.00006 0.00007 1.92925 A14 1.86324 -0.00001 -0.00003 -0.00006 -0.00009 1.86315 A15 1.85850 0.00001 0.00003 0.00002 0.00005 1.85855 A16 1.92805 0.00000 -0.00003 0.00000 -0.00003 1.92802 A17 1.94608 0.00005 0.00007 0.00000 0.00007 1.94615 A18 1.94489 -0.00001 -0.00003 0.00000 -0.00003 1.94486 A19 1.87179 -0.00003 -0.00001 0.00001 0.00000 1.87179 A20 1.88510 0.00000 0.00000 -0.00003 -0.00003 1.88508 A21 1.88515 -0.00001 -0.00001 0.00002 0.00001 1.88516 A22 1.94718 0.00002 0.00001 -0.00004 -0.00003 1.94715 A23 1.93602 0.00001 0.00000 0.00008 0.00008 1.93610 A24 1.92697 -0.00003 0.00001 -0.00003 -0.00002 1.92695 A25 1.87306 -0.00001 0.00001 0.00001 0.00002 1.87308 A26 1.88297 0.00000 -0.00001 -0.00001 -0.00003 1.88295 A27 1.89556 0.00001 -0.00002 -0.00001 -0.00004 1.89552 A28 2.01157 0.00003 -0.00005 0.00004 -0.00001 2.01156 A29 1.94494 0.00002 -0.00001 0.00003 0.00003 1.94496 A30 1.84575 -0.00001 0.00004 -0.00003 0.00001 1.84576 A31 1.92872 -0.00004 -0.00001 0.00001 0.00000 1.92872 A32 1.86427 0.00000 0.00007 -0.00008 -0.00001 1.86426 A33 1.85833 0.00000 -0.00004 0.00001 -0.00002 1.85830 A34 1.94436 0.00002 -0.00002 0.00002 0.00000 1.94436 A35 1.92823 -0.00001 0.00001 -0.00003 -0.00002 1.92821 A36 1.94539 0.00003 -0.00003 0.00004 0.00001 1.94541 A37 1.88570 -0.00001 0.00003 -0.00004 -0.00001 1.88569 A38 1.88552 -0.00002 0.00000 0.00002 0.00002 1.88555 A39 1.87193 -0.00002 0.00001 -0.00002 -0.00002 1.87191 A40 1.92682 0.00002 0.00001 0.00003 0.00004 1.92686 A41 1.94762 -0.00001 0.00003 -0.00002 0.00001 1.94762 A42 1.93558 0.00000 -0.00004 0.00003 -0.00001 1.93557 A43 1.88285 0.00000 -0.00001 0.00000 -0.00001 1.88284 A44 1.89610 -0.00001 0.00001 -0.00002 -0.00001 1.89609 A45 1.87281 -0.00001 0.00000 -0.00002 -0.00002 1.87279 A46 1.93554 0.00003 -0.00004 0.00008 0.00004 1.93559 A47 1.92611 0.00000 0.00001 -0.00003 -0.00002 1.92610 A48 1.94775 -0.00001 0.00004 -0.00007 -0.00003 1.94773 A49 1.89619 -0.00001 0.00000 -0.00001 0.00000 1.89619 A50 1.87302 -0.00002 -0.00002 0.00002 0.00000 1.87302 A51 1.88319 0.00000 0.00001 -0.00001 0.00000 1.88319 A52 1.92809 -0.00001 0.00001 -0.00002 -0.00001 1.92808 A53 1.94649 0.00000 -0.00001 0.00002 0.00001 1.94650 A54 1.94416 0.00000 -0.00003 0.00001 -0.00001 1.94415 A55 1.87146 0.00001 0.00002 0.00001 0.00002 1.87148 A56 1.88525 0.00000 0.00002 -0.00003 -0.00001 1.88524 A57 1.88562 0.00000 0.00000 0.00001 0.00000 1.88563 D1 -1.25268 0.00004 0.00023 -0.00013 0.00010 -1.25258 D2 2.30070 0.00001 0.00011 0.00021 0.00031 2.30102 D3 0.96493 0.00003 0.00026 -0.00020 0.00006 0.96498 D4 -1.76487 -0.00001 0.00013 0.00013 0.00027 -1.76461 D5 3.01882 0.00007 0.00023 -0.00009 0.00014 3.01896 D6 0.28902 0.00003 0.00010 0.00024 0.00035 0.28937 D7 -3.05476 0.00002 0.00041 -0.00032 0.00009 -3.05467 D8 -0.95263 0.00002 0.00039 -0.00029 0.00011 -0.95253 D9 1.14114 0.00002 0.00044 -0.00036 0.00008 1.14122 D10 0.96650 -0.00001 0.00045 -0.00032 0.00013 0.96663 D11 3.06863 0.00000 0.00044 -0.00029 0.00015 3.06877 D12 -1.12078 -0.00001 0.00048 -0.00036 0.00012 -1.12066 D13 -1.05051 0.00000 0.00043 -0.00032 0.00011 -1.05040 D14 1.05162 0.00000 0.00042 -0.00029 0.00012 1.05174 D15 -3.13779 0.00000 0.00046 -0.00036 0.00010 -3.13769 D16 3.07539 0.00003 0.00048 0.00018 0.00066 3.07606 D17 -1.12827 0.00004 0.00050 0.00019 0.00069 -1.12758 D18 0.98005 0.00004 0.00047 0.00022 0.00069 0.98074 D19 -0.98251 -0.00001 0.00051 0.00007 0.00059 -0.98192 D20 1.09701 0.00000 0.00053 0.00008 0.00062 1.09763 D21 -3.07785 0.00000 0.00050 0.00012 0.00062 -3.07723 D22 1.03122 -0.00001 0.00051 0.00005 0.00057 1.03179 D23 3.11074 -0.00001 0.00053 0.00007 0.00060 3.11133 D24 -1.06413 0.00000 0.00050 0.00010 0.00060 -1.06353 D25 -1.76821 -0.00006 -0.00043 -0.00003 -0.00046 -1.76867 D26 2.29816 -0.00007 -0.00047 -0.00004 -0.00051 2.29765 D27 0.28588 -0.00004 -0.00049 -0.00005 -0.00054 0.28534 D28 0.96133 0.00001 -0.00031 -0.00034 -0.00065 0.96068 D29 -1.25548 0.00000 -0.00035 -0.00035 -0.00071 -1.25618 D30 3.01543 0.00003 -0.00037 -0.00036 -0.00073 3.01469 D31 0.96717 0.00002 0.00037 -0.00017 0.00021 0.96737 D32 -1.24882 0.00003 0.00043 -0.00024 0.00019 -1.24863 D33 3.02205 0.00002 0.00045 -0.00026 0.00020 3.02225 D34 -1.76257 -0.00001 0.00026 0.00015 0.00041 -1.76216 D35 2.30462 0.00000 0.00033 0.00007 0.00040 2.30502 D36 0.29231 -0.00001 0.00035 0.00006 0.00041 0.29272 D37 3.07698 0.00001 -0.00008 0.00014 0.00005 3.07703 D38 -1.12656 0.00000 -0.00007 0.00015 0.00008 -1.12648 D39 0.98137 0.00002 -0.00005 0.00017 0.00012 0.98149 D40 -0.98173 -0.00001 -0.00005 0.00007 0.00003 -0.98170 D41 1.09791 -0.00001 -0.00003 0.00008 0.00006 1.09797 D42 -3.07734 0.00000 -0.00001 0.00011 0.00010 -3.07724 D43 1.03268 -0.00002 -0.00001 0.00009 0.00007 1.03275 D44 3.11232 -0.00002 0.00001 0.00010 0.00011 3.11243 D45 -1.06293 0.00000 0.00002 0.00012 0.00015 -1.06278 D46 1.13767 0.00003 -0.00034 -0.00013 -0.00047 1.13719 D47 -3.05825 0.00004 -0.00031 -0.00010 -0.00041 -3.05866 D48 -0.95604 0.00003 -0.00034 -0.00007 -0.00041 -0.95645 D49 -1.12370 -0.00003 -0.00037 -0.00014 -0.00051 -1.12421 D50 0.96357 -0.00002 -0.00035 -0.00010 -0.00044 0.96313 D51 3.06578 -0.00003 -0.00037 -0.00007 -0.00045 3.06533 D52 -3.14107 -0.00002 -0.00037 -0.00010 -0.00047 -3.14154 D53 -1.05380 -0.00001 -0.00034 -0.00006 -0.00040 -1.05421 D54 1.04841 -0.00001 -0.00037 -0.00004 -0.00041 1.04800 D55 0.97539 0.00000 -0.00030 -0.00027 -0.00058 0.97481 D56 3.07151 -0.00001 -0.00027 -0.00033 -0.00060 3.07092 D57 -1.13218 -0.00002 -0.00027 -0.00035 -0.00062 -1.13280 D58 -3.08361 0.00001 -0.00037 -0.00018 -0.00055 -3.08416 D59 -0.98749 0.00001 -0.00033 -0.00024 -0.00057 -0.98806 D60 1.09200 0.00000 -0.00033 -0.00026 -0.00059 1.09141 D61 -1.06907 -0.00001 -0.00037 -0.00021 -0.00058 -1.06965 D62 1.02705 -0.00001 -0.00034 -0.00027 -0.00060 1.02645 D63 3.10654 -0.00002 -0.00034 -0.00028 -0.00062 3.10592 D64 -0.95448 0.00001 -0.00009 0.00007 -0.00002 -0.95450 D65 1.13925 0.00002 -0.00008 0.00008 0.00000 1.13926 D66 -3.05698 0.00001 -0.00009 0.00006 -0.00003 -3.05701 D67 3.06833 -0.00001 -0.00001 -0.00002 -0.00003 3.06830 D68 -1.12113 0.00000 0.00001 -0.00001 0.00000 -1.12113 D69 0.96582 -0.00002 0.00000 -0.00003 -0.00004 0.96579 D70 1.05007 0.00001 -0.00007 0.00006 -0.00001 1.05006 D71 -3.13939 0.00002 -0.00005 0.00007 0.00002 -3.13937 D72 -1.05244 0.00001 -0.00006 0.00005 -0.00001 -1.05245 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001890 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-1.899988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296600 -0.166160 0.098094 2 7 0 0.142765 0.304934 1.415446 3 6 0 1.338089 -0.298618 2.013436 4 6 0 1.067294 -1.359384 3.102875 5 1 0 2.008953 -1.804153 3.447699 6 1 0 0.575554 -0.919598 3.978760 7 1 0 0.430127 -2.165758 2.726341 8 6 0 2.309443 0.776942 2.535909 9 1 0 1.872522 1.345876 3.365648 10 1 0 3.236776 0.321581 2.904753 11 1 0 2.560510 1.483977 1.738960 12 1 0 1.854097 -0.812101 1.193832 13 6 0 -0.844641 0.931409 2.300461 14 6 0 -2.097504 0.078472 2.598414 15 1 0 -1.826973 -0.896478 3.015563 16 1 0 -2.746380 0.588907 3.320819 17 1 0 -2.690939 -0.092770 1.692598 18 6 0 -1.250786 2.327698 1.791950 19 1 0 -0.365096 2.955393 1.652263 20 1 0 -1.777522 2.270028 0.831563 21 1 0 -1.922882 2.823072 2.503453 22 1 0 -0.331511 1.085980 3.256731 23 6 0 0.654578 0.310449 -1.015900 24 1 0 0.271522 0.028995 -2.004538 25 1 0 0.766864 1.398646 -0.980956 26 1 0 1.651721 -0.134805 -0.913244 27 6 0 -0.540600 -1.687379 -0.011239 28 1 0 -0.928682 -1.943266 -1.004933 29 1 0 0.386789 -2.254892 0.131262 30 1 0 -1.265435 -2.029964 0.733760 31 1 0 -1.260235 0.322394 -0.086620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466419 0.000000 3 C 2.521564 1.466515 0.000000 4 C 3.508946 2.544038 1.544485 0.000000 5 H 4.383885 3.472890 2.184904 1.097016 0.000000 6 H 4.048195 2.873563 2.197629 1.096537 1.766096 7 H 3.381450 2.811644 2.195185 1.094531 1.773078 8 C 3.691049 2.484497 1.540564 2.535404 2.753853 9 H 4.203361 2.806939 2.195098 2.834761 3.154050 10 H 4.538719 3.433834 2.187260 2.751645 2.514178 11 H 3.684897 2.709298 2.178829 3.489221 3.746439 12 H 2.498676 2.055612 1.096212 2.136123 2.467400 13 C 2.520996 1.466524 2.521836 3.089838 4.116121 14 C 3.091068 2.543522 3.505381 3.512529 4.596581 15 H 3.374467 2.807780 3.373323 2.932352 3.965468 16 H 4.117949 3.472499 4.379479 4.288059 5.325038 17 H 2.877618 2.874867 4.047021 4.209218 5.300773 18 C 3.162111 2.485018 3.694437 4.548252 5.517209 19 H 3.487725 2.709047 3.690511 4.772140 5.613642 20 H 2.943827 2.808917 4.207350 5.140474 6.146586 21 H 4.167260 3.433901 4.540814 5.176234 6.145091 22 H 3.397949 2.055554 2.500091 2.821371 3.723857 23 C 1.540414 2.484637 3.164652 4.463517 5.121483 24 H 2.186758 3.433512 4.170013 5.352244 6.008826 25 H 2.178055 2.707111 3.489038 4.937071 5.604792 26 H 2.195391 2.809469 2.947992 4.239147 4.683179 27 C 1.544538 2.543959 3.091510 3.520030 4.298617 28 H 2.185018 3.472843 4.117484 4.604230 5.336196 29 H 2.197936 2.874262 2.876553 3.177342 3.719319 30 H 2.194648 2.810600 3.378383 3.391757 4.258882 31 H 1.096083 2.055460 3.398114 4.291696 5.263194 6 7 8 9 10 6 H 0.000000 7 H 1.772743 0.000000 8 C 2.822487 3.496795 0.000000 9 H 2.681492 3.849777 1.096837 0.000000 10 H 3.126679 3.754459 1.096971 1.767143 0.000000 11 H 3.838479 4.339818 1.094560 1.771585 1.779768 12 H 3.066276 2.491718 2.129218 3.061697 2.474729 13 C 2.873998 3.376218 3.166630 2.947776 4.170735 14 C 3.169659 3.382581 4.462393 4.237460 5.348597 15 H 2.588516 2.605613 4.487799 4.340157 5.209366 16 H 3.707253 4.246385 5.119843 4.680734 6.003560 17 H 4.071874 3.886767 5.145036 5.068922 6.064554 18 C 4.320021 4.887709 3.953929 3.632568 5.039945 19 H 4.616596 5.292656 3.560848 3.245484 4.634563 20 H 5.061178 5.304724 4.673049 4.538553 5.765219 21 H 4.735640 5.520394 4.701093 4.163001 5.748093 22 H 2.316556 3.381598 2.754946 2.221974 3.666179 23 C 5.144500 4.492921 3.946079 4.664060 4.694613 24 H 6.065650 5.217596 5.032713 5.756411 5.742775 25 H 5.478105 5.153874 3.890297 4.485335 4.728559 26 H 5.070082 4.343229 3.627746 4.533220 4.159061 27 C 4.213713 2.943722 4.547921 5.140735 5.177596 28 H 5.305452 3.977219 5.515664 6.145501 6.145423 29 H 4.076994 2.596970 4.320989 5.063021 4.738448 30 H 3.892580 2.619876 4.889399 5.307533 5.523847 31 H 4.630333 4.118370 4.452738 4.772823 5.401058 11 12 13 14 15 11 H 0.000000 12 H 2.463364 0.000000 13 C 3.495092 3.398182 0.000000 14 C 4.940770 4.287322 1.544650 0.000000 15 H 5.152309 4.108053 2.194884 1.094407 0.000000 16 H 5.609502 5.258450 2.185189 1.097020 1.773375 17 H 5.483247 4.628559 2.197101 1.096353 1.772744 18 C 3.903927 4.456051 1.540507 2.535022 3.496359 19 H 3.275935 4.396475 2.178678 3.489000 4.339652 20 H 4.501085 4.776968 2.195411 2.833208 3.846954 21 H 4.741142 5.403255 2.186824 2.751789 3.755863 22 H 3.290261 3.554595 1.096197 2.137098 2.494936 23 C 3.549507 2.753522 3.692085 4.548739 4.885433 24 H 4.622792 3.666273 4.537971 5.177055 5.519202 25 H 3.259201 3.286212 3.685506 4.770677 5.288454 26 H 3.237366 2.222489 4.206724 5.141392 5.302544 27 C 4.768394 2.820085 3.506344 3.514608 3.382575 28 H 5.607977 3.722629 4.381375 4.293912 4.250539 29 H 4.613989 2.315965 4.046523 4.207510 3.881394 30 H 5.291131 3.380287 3.376588 2.935094 2.608973 31 H 4.390912 3.553267 2.498354 2.823106 3.380885 16 17 18 19 20 16 H 0.000000 17 H 1.766030 0.000000 18 C 2.756381 2.818258 0.000000 19 H 3.748980 3.834380 1.094514 0.000000 20 H 3.156144 2.675542 1.096868 1.771503 0.000000 21 H 2.517485 3.122424 1.096971 1.780093 1.766976 22 H 2.466330 3.066409 2.128971 2.463768 3.061758 23 C 5.518259 4.323312 3.947622 3.892885 3.628798 24 H 6.146597 4.739179 4.691990 4.726656 4.155030 25 H 5.612827 4.618291 3.552894 3.261693 3.243213 26 H 6.147710 5.064669 4.669747 4.494296 4.537320 27 C 4.598865 3.173295 4.458330 4.934914 4.231000 28 H 5.331797 3.715718 5.115412 5.601356 4.673874 29 H 5.298794 4.072463 5.141952 5.479584 5.064540 30 H 3.967941 2.589238 4.484329 5.148597 4.331481 31 H 3.726969 2.320537 2.747792 3.279890 2.214481 21 22 23 24 25 21 H 0.000000 22 H 2.473334 0.000000 23 C 5.034125 4.452998 0.000000 24 H 5.739709 5.400168 1.096974 0.000000 25 H 4.626536 4.388870 1.094533 1.780176 0.000000 26 H 5.762000 4.776213 1.096852 1.767116 1.771730 27 C 5.345891 4.291255 2.535569 2.752948 3.489035 28 H 6.001266 5.262578 2.754281 2.515852 3.747510 29 H 6.061979 4.630975 2.822882 3.129068 3.837946 30 H 5.207304 4.116637 3.496469 3.754974 4.338878 31 H 3.660734 3.552969 2.128429 2.471997 2.463186 26 27 28 29 30 26 H 0.000000 27 C 2.833791 0.000000 28 H 3.152367 1.097048 0.000000 29 H 2.680637 1.096552 1.765932 0.000000 30 H 3.848903 1.094429 1.773126 1.772975 0.000000 31 H 3.061343 2.136059 2.467071 3.066360 2.491313 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929071 1.120265 -0.048873 2 7 0 -0.000620 0.000530 -0.228469 3 6 0 -1.435584 0.244657 -0.049729 4 6 0 -2.020034 -0.216311 1.303548 5 1 0 -3.078397 0.062250 1.379152 6 1 0 -1.961659 -1.305446 1.416558 7 1 0 -1.489079 0.240177 2.144799 8 6 0 -2.254454 -0.336385 -1.218139 9 1 0 -2.187417 -1.430633 -1.252479 10 1 0 -3.315816 -0.077144 -1.119906 11 1 0 -1.886748 0.053043 -2.172706 12 1 0 -1.560143 1.332892 -0.093410 13 6 0 0.505769 -1.364929 -0.055896 14 6 0 1.187263 -1.648478 1.300979 15 1 0 0.521697 -1.416917 2.138313 16 1 0 1.470730 -2.705683 1.374586 17 1 0 2.102640 -1.057243 1.421462 18 6 0 1.428694 -1.774428 -1.219375 19 1 0 0.916233 -1.642546 -2.177473 20 1 0 2.343620 -1.169804 -1.240827 21 1 0 1.733409 -2.824115 -1.126354 22 1 0 -0.373164 -2.017614 -0.111818 23 6 0 0.828093 2.127227 -1.210211 24 1 0 1.586659 2.913703 -1.113329 25 1 0 0.971785 1.618661 -2.168708 26 1 0 -0.151689 2.619741 -1.233469 27 6 0 0.831119 1.848028 1.309937 28 1 0 1.602409 2.624476 1.385793 29 1 0 -0.140150 2.341980 1.432714 30 1 0 0.966300 1.153885 2.145202 31 1 0 1.933501 0.684755 -0.102259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1633790 1.1623022 0.9333378 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8734055187 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 -0.000238 -0.000049 -0.013298 Ang= -1.52 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351286563 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 0.000002806 0.000007734 0.000004422 2 7 0.000001266 0.000007799 -0.000001743 3 6 -0.000004772 -0.000011645 0.000000474 4 6 0.000006485 -0.000011218 0.000005415 5 1 -0.000008100 -0.000005931 0.000000850 6 1 -0.000009636 -0.000004762 -0.000001525 7 1 -0.000002596 0.000000716 -0.000006119 8 6 -0.000003967 -0.000010968 0.000006719 9 1 0.000001336 -0.000005579 0.000001093 10 1 -0.000000643 -0.000007265 0.000005531 11 1 0.000002798 -0.000007321 0.000004294 12 1 -0.000005644 -0.000001358 0.000002812 13 6 0.000014289 0.000004405 -0.000005729 14 6 -0.000019913 -0.000001845 0.000001903 15 1 -0.000003189 0.000001783 -0.000007960 16 1 -0.000001976 0.000000848 -0.000003585 17 1 0.000012179 0.000003299 -0.000002343 18 6 -0.000004701 0.000007629 -0.000001853 19 1 0.000004879 0.000000864 0.000005356 20 1 0.000010232 0.000000737 0.000000857 21 1 0.000003900 0.000000121 0.000001199 22 1 -0.000004750 -0.000004590 0.000004525 23 6 0.000006552 0.000002207 0.000002279 24 1 0.000002509 0.000005346 0.000001321 25 1 0.000005319 0.000003141 0.000005409 26 1 -0.000001259 0.000003938 -0.000002014 27 6 0.000001506 -0.000004757 -0.000004210 28 1 0.000000976 0.000004980 -0.000005530 29 1 -0.000006533 0.000007960 -0.000004992 30 1 -0.000003325 0.000007349 -0.000005184 31 1 0.000003969 0.000006382 -0.000001670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019913 RMS 0.000005675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024929 RMS 0.000004077 Search for a local minimum. Step number 42 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 4.39D-06 DEPred=-1.90D-07 R=-2.31D+01 Trust test=-2.31D+01 RLast= 3.45D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 -1 ITU= 1 0 Eigenvalues --- 0.00040 0.00191 0.00221 0.00311 0.00320 Eigenvalues --- 0.00454 0.00698 0.01156 0.01419 0.02385 Eigenvalues --- 0.03913 0.04383 0.04658 0.04958 0.05146 Eigenvalues --- 0.05198 0.05261 0.05352 0.05383 0.05419 Eigenvalues --- 0.05432 0.05475 0.05504 0.05539 0.05605 Eigenvalues --- 0.05714 0.05961 0.06101 0.06583 0.06688 Eigenvalues --- 0.07565 0.13515 0.14418 0.14847 0.14933 Eigenvalues --- 0.15425 0.15580 0.15788 0.15873 0.15974 Eigenvalues --- 0.16009 0.16031 0.16074 0.16211 0.16302 Eigenvalues --- 0.16483 0.16630 0.17123 0.17775 0.18535 Eigenvalues --- 0.19444 0.19779 0.20861 0.22187 0.26033 Eigenvalues --- 0.27268 0.27757 0.28126 0.28372 0.28953 Eigenvalues --- 0.29042 0.29938 0.31439 0.31859 0.31923 Eigenvalues --- 0.32038 0.32110 0.32127 0.32151 0.32185 Eigenvalues --- 0.32198 0.32293 0.32348 0.32374 0.32550 Eigenvalues --- 0.32567 0.32656 0.32731 0.32942 0.33274 Eigenvalues --- 0.33451 0.33542 0.35293 0.40205 0.45067 Eigenvalues --- 0.53144 0.84010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-5.65453292D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.98214 -0.35418 0.33251 -0.02226 0.06179 Iteration 1 RMS(Cart)= 0.00035088 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77113 0.00000 0.00000 -0.00003 -0.00003 2.77110 R2 2.91096 0.00000 0.00000 -0.00001 -0.00001 2.91095 R3 2.91875 0.00000 0.00000 0.00001 0.00000 2.91876 R4 2.07130 0.00000 0.00000 0.00000 0.00000 2.07130 R5 2.77131 0.00001 -0.00001 0.00000 -0.00001 2.77130 R6 2.77133 0.00000 0.00000 -0.00007 -0.00007 2.77125 R7 2.91865 0.00000 -0.00001 0.00000 0.00000 2.91865 R8 2.91124 0.00000 -0.00001 0.00001 0.00000 2.91125 R9 2.07154 0.00000 0.00000 0.00002 0.00002 2.07156 R10 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R11 2.07216 0.00000 0.00001 -0.00001 0.00000 2.07215 R12 2.06836 0.00000 0.00000 0.00000 0.00000 2.06837 R13 2.07272 0.00000 0.00000 -0.00001 -0.00001 2.07271 R14 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R15 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R16 2.91896 0.00001 0.00000 0.00005 0.00004 2.91901 R17 2.91114 0.00000 0.00000 0.00002 0.00002 2.91116 R18 2.07151 0.00000 0.00000 -0.00001 0.00000 2.07151 R19 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06812 R20 2.07307 0.00000 0.00000 -0.00001 -0.00001 2.07306 R21 2.07181 -0.00001 0.00000 -0.00002 -0.00002 2.07179 R22 2.06833 0.00000 0.00000 -0.00001 -0.00001 2.06832 R23 2.07278 0.00000 0.00000 0.00000 0.00000 2.07278 R24 2.07298 0.00000 0.00000 -0.00001 -0.00001 2.07297 R25 2.07298 0.00000 0.00000 0.00000 0.00000 2.07298 R26 2.06837 0.00000 0.00000 -0.00001 0.00000 2.06836 R27 2.07275 -0.00001 0.00000 0.00000 0.00000 2.07275 R28 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R29 2.07218 -0.00001 0.00000 -0.00001 -0.00001 2.07217 R30 2.06817 0.00000 0.00000 0.00000 0.00001 2.06818 A1 1.94471 0.00001 -0.00001 0.00005 0.00004 1.94474 A2 2.01233 0.00000 -0.00001 -0.00007 -0.00007 2.01226 A3 1.84586 0.00000 0.00002 -0.00003 -0.00001 1.84586 A4 1.92953 0.00000 0.00001 0.00005 0.00006 1.92959 A5 1.85781 0.00000 0.00001 -0.00002 -0.00001 1.85780 A6 1.86312 0.00000 -0.00002 0.00001 -0.00001 1.86312 A7 2.06952 0.00001 0.00002 -0.00003 -0.00001 2.06951 A8 2.06876 -0.00002 -0.00001 -0.00001 -0.00001 2.06874 A9 2.06977 0.00002 0.00004 0.00004 0.00007 2.06984 A10 2.01239 0.00001 -0.00002 0.00000 -0.00003 2.01236 A11 1.94430 0.00000 0.00002 -0.00008 -0.00005 1.94425 A12 1.84583 0.00000 0.00000 0.00004 0.00004 1.84587 A13 1.92925 0.00000 0.00001 0.00002 0.00003 1.92928 A14 1.86315 0.00000 -0.00002 0.00006 0.00004 1.86319 A15 1.85855 0.00000 0.00002 -0.00004 -0.00002 1.85853 A16 1.92802 0.00000 0.00000 0.00004 0.00005 1.92807 A17 1.94615 0.00000 0.00000 -0.00001 -0.00001 1.94614 A18 1.94486 -0.00001 0.00000 -0.00006 -0.00006 1.94480 A19 1.87179 0.00000 0.00000 -0.00001 -0.00001 1.87178 A20 1.88508 0.00000 -0.00001 0.00004 0.00004 1.88511 A21 1.88516 0.00000 0.00000 0.00001 0.00000 1.88516 A22 1.94715 0.00000 0.00000 0.00000 0.00000 1.94714 A23 1.93610 0.00000 0.00000 0.00005 0.00005 1.93616 A24 1.92695 0.00000 0.00000 -0.00001 -0.00001 1.92694 A25 1.87308 0.00000 -0.00001 0.00002 0.00002 1.87310 A26 1.88295 0.00000 0.00001 -0.00004 -0.00003 1.88292 A27 1.89552 0.00000 0.00000 -0.00002 -0.00003 1.89550 A28 2.01156 -0.00001 -0.00001 -0.00008 -0.00009 2.01148 A29 1.94496 0.00000 -0.00001 0.00001 0.00000 1.94496 A30 1.84576 0.00001 0.00000 0.00004 0.00004 1.84580 A31 1.92872 0.00000 0.00002 -0.00003 -0.00001 1.92871 A32 1.86426 0.00000 -0.00002 0.00005 0.00003 1.86429 A33 1.85830 0.00000 0.00002 0.00002 0.00004 1.85834 A34 1.94436 0.00000 -0.00001 -0.00002 -0.00003 1.94433 A35 1.92821 0.00000 0.00000 0.00003 0.00004 1.92824 A36 1.94541 -0.00001 0.00001 -0.00012 -0.00011 1.94529 A37 1.88569 0.00000 -0.00001 0.00008 0.00007 1.88575 A38 1.88555 0.00000 0.00000 0.00001 0.00001 1.88556 A39 1.87191 0.00001 0.00002 0.00003 0.00004 1.87195 A40 1.92686 0.00000 0.00000 -0.00001 -0.00001 1.92685 A41 1.94762 -0.00001 -0.00002 -0.00001 -0.00003 1.94759 A42 1.93557 0.00000 0.00004 -0.00002 0.00002 1.93559 A43 1.88284 0.00000 -0.00001 -0.00002 -0.00003 1.88281 A44 1.89609 0.00000 -0.00001 0.00005 0.00004 1.89613 A45 1.87279 0.00000 0.00001 0.00001 0.00001 1.87280 A46 1.93559 0.00000 0.00003 -0.00007 -0.00004 1.93555 A47 1.92610 0.00000 -0.00001 -0.00004 -0.00005 1.92605 A48 1.94773 0.00001 -0.00003 0.00007 0.00004 1.94777 A49 1.89619 0.00000 -0.00001 0.00006 0.00005 1.89624 A50 1.87302 0.00000 0.00001 -0.00003 -0.00001 1.87301 A51 1.88319 0.00000 0.00000 0.00001 0.00001 1.88320 A52 1.92808 0.00000 0.00000 0.00006 0.00006 1.92814 A53 1.94650 0.00000 0.00002 -0.00007 -0.00005 1.94645 A54 1.94415 0.00000 -0.00001 -0.00005 -0.00006 1.94409 A55 1.87148 0.00000 0.00000 0.00000 0.00000 1.87148 A56 1.88524 0.00000 0.00000 0.00004 0.00003 1.88527 A57 1.88563 0.00000 -0.00001 0.00003 0.00002 1.88565 D1 -1.25258 0.00000 -0.00007 0.00010 0.00003 -1.25254 D2 2.30102 0.00000 -0.00019 0.00009 -0.00010 2.30092 D3 0.96498 0.00000 -0.00007 0.00015 0.00009 0.96507 D4 -1.76461 0.00000 -0.00019 0.00015 -0.00004 -1.76465 D5 3.01896 0.00000 -0.00008 0.00011 0.00003 3.01899 D6 0.28937 0.00000 -0.00021 0.00011 -0.00010 0.28927 D7 -3.05467 0.00000 -0.00004 0.00013 0.00010 -3.05457 D8 -0.95253 0.00000 -0.00003 0.00013 0.00010 -0.95243 D9 1.14122 0.00000 -0.00006 0.00017 0.00011 1.14133 D10 0.96663 0.00000 -0.00003 0.00014 0.00012 0.96675 D11 3.06877 0.00000 -0.00002 0.00014 0.00012 3.06890 D12 -1.12066 0.00000 -0.00005 0.00018 0.00013 -1.12053 D13 -1.05040 0.00000 -0.00001 0.00011 0.00010 -1.05030 D14 1.05174 0.00000 -0.00001 0.00011 0.00010 1.05185 D15 -3.13769 0.00000 -0.00003 0.00014 0.00011 -3.13758 D16 3.07606 0.00000 -0.00009 0.00041 0.00032 3.07637 D17 -1.12758 0.00000 -0.00008 0.00041 0.00033 -1.12725 D18 0.98074 0.00000 -0.00008 0.00036 0.00028 0.98102 D19 -0.98192 0.00000 -0.00010 0.00046 0.00036 -0.98156 D20 1.09763 0.00000 -0.00009 0.00046 0.00037 1.09800 D21 -3.07723 0.00000 -0.00009 0.00041 0.00032 -3.07691 D22 1.03179 0.00000 -0.00010 0.00048 0.00038 1.03216 D23 3.11133 0.00000 -0.00009 0.00048 0.00039 3.11172 D24 -1.06353 0.00000 -0.00009 0.00043 0.00034 -1.06319 D25 -1.76867 0.00000 -0.00006 -0.00006 -0.00012 -1.76879 D26 2.29765 0.00000 -0.00007 -0.00003 -0.00009 2.29756 D27 0.28534 0.00000 -0.00010 0.00004 -0.00006 0.28528 D28 0.96068 -0.00001 0.00006 -0.00007 -0.00001 0.96067 D29 -1.25618 -0.00001 0.00005 -0.00003 0.00002 -1.25616 D30 3.01469 -0.00001 0.00002 0.00003 0.00005 3.01474 D31 0.96737 0.00000 0.00001 -0.00033 -0.00031 0.96706 D32 -1.24863 0.00000 0.00000 -0.00022 -0.00022 -1.24885 D33 3.02225 0.00000 -0.00001 -0.00028 -0.00029 3.02196 D34 -1.76216 0.00000 -0.00011 -0.00031 -0.00042 -1.76258 D35 2.30502 0.00000 -0.00012 -0.00021 -0.00034 2.30469 D36 0.29272 0.00000 -0.00014 -0.00027 -0.00040 0.29231 D37 3.07703 0.00000 0.00015 0.00011 0.00026 3.07729 D38 -1.12648 0.00000 0.00016 0.00012 0.00027 -1.12621 D39 0.98149 0.00000 0.00015 0.00007 0.00022 0.98172 D40 -0.98170 0.00000 0.00017 0.00003 0.00019 -0.98151 D41 1.09797 0.00000 0.00017 0.00003 0.00020 1.09817 D42 -3.07724 0.00000 0.00017 -0.00002 0.00016 -3.07708 D43 1.03275 0.00000 0.00018 0.00003 0.00020 1.03296 D44 3.11243 0.00000 0.00018 0.00003 0.00021 3.11264 D45 -1.06278 0.00000 0.00018 -0.00002 0.00017 -1.06262 D46 1.13719 0.00000 0.00012 -0.00049 -0.00037 1.13683 D47 -3.05866 0.00000 0.00012 -0.00043 -0.00031 -3.05897 D48 -0.95645 0.00000 0.00011 -0.00043 -0.00032 -0.95677 D49 -1.12421 0.00000 0.00013 -0.00044 -0.00031 -1.12452 D50 0.96313 0.00000 0.00012 -0.00038 -0.00026 0.96287 D51 3.06533 0.00000 0.00012 -0.00039 -0.00027 3.06507 D52 -3.14154 0.00000 0.00014 -0.00050 -0.00036 3.14128 D53 -1.05421 0.00000 0.00014 -0.00044 -0.00031 -1.05451 D54 1.04800 0.00000 0.00013 -0.00045 -0.00031 1.04769 D55 0.97481 0.00000 0.00018 -0.00018 0.00000 0.97482 D56 3.07092 0.00000 0.00016 -0.00007 0.00009 3.07101 D57 -1.13280 0.00001 0.00019 -0.00009 0.00009 -1.13271 D58 -3.08416 0.00000 0.00018 -0.00025 -0.00008 -3.08424 D59 -0.98806 0.00000 0.00015 -0.00015 0.00001 -0.98805 D60 1.09141 0.00000 0.00018 -0.00017 0.00001 1.09142 D61 -1.06965 0.00000 0.00020 -0.00021 -0.00002 -1.06967 D62 1.02645 0.00000 0.00018 -0.00011 0.00007 1.02652 D63 3.10592 0.00000 0.00020 -0.00013 0.00007 3.10599 D64 -0.95450 -0.00001 -0.00007 -0.00053 -0.00059 -0.95509 D65 1.13926 -0.00001 -0.00009 -0.00056 -0.00065 1.13861 D66 -3.05701 -0.00001 -0.00007 -0.00057 -0.00065 -3.05765 D67 3.06830 0.00000 -0.00007 -0.00040 -0.00047 3.06783 D68 -1.12113 0.00000 -0.00009 -0.00044 -0.00053 -1.12166 D69 0.96579 0.00000 -0.00007 -0.00045 -0.00052 0.96527 D70 1.05006 0.00000 -0.00007 -0.00046 -0.00053 1.04954 D71 -3.13937 0.00000 -0.00009 -0.00050 -0.00059 -3.13995 D72 -1.05245 0.00000 -0.00007 -0.00051 -0.00058 -1.05303 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001893 0.001800 NO RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-9.014678D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296677 -0.166226 0.098199 2 7 0 0.142723 0.304838 1.415529 3 6 0 1.338136 -0.298645 2.013396 4 6 0 1.067470 -1.359371 3.102905 5 1 0 2.009163 -1.803951 3.447873 6 1 0 0.575565 -0.919595 3.978702 7 1 0 0.430460 -2.165856 2.726340 8 6 0 2.309450 0.777029 2.535717 9 1 0 1.872424 1.346199 3.365231 10 1 0 3.236757 0.321798 2.904784 11 1 0 2.560610 1.483860 1.738612 12 1 0 1.854129 -0.812110 1.193760 13 6 0 -0.844635 0.931314 2.300532 14 6 0 -2.097687 0.078468 2.598073 15 1 0 -1.827328 -0.896612 3.015016 16 1 0 -2.746672 0.588821 3.320432 17 1 0 -2.690868 -0.092470 1.692044 18 6 0 -1.250515 2.327756 1.792198 19 1 0 -0.364756 2.955515 1.653265 20 1 0 -1.776591 2.270337 0.831434 21 1 0 -1.923116 2.822879 2.503395 22 1 0 -0.331621 1.085605 3.256907 23 6 0 0.654378 0.310455 -1.015861 24 1 0 0.271175 0.029065 -2.004461 25 1 0 0.766655 1.398648 -0.980800 26 1 0 1.651537 -0.134805 -0.913396 27 6 0 -0.540637 -1.687460 -0.011047 28 1 0 -0.928454 -1.943514 -1.004803 29 1 0 0.386739 -2.254902 0.131777 30 1 0 -1.265647 -2.029919 0.733844 31 1 0 -1.260353 0.322280 -0.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466401 0.000000 3 C 2.521533 1.466509 0.000000 4 C 3.508952 2.544009 1.544483 0.000000 5 H 4.383988 3.472896 2.184936 1.097015 0.000000 6 H 4.048046 2.873403 2.197617 1.096537 1.766089 7 H 3.381475 2.811645 2.195140 1.094532 1.773101 8 C 3.690952 2.484450 1.540566 2.535433 2.753844 9 H 4.203086 2.806713 2.195093 2.834938 3.154199 10 H 4.538749 3.433834 2.187300 2.751615 2.514108 11 H 3.684811 2.709364 2.178824 3.489229 3.746380 12 H 2.498677 2.055642 1.096220 2.136156 2.467551 13 C 2.520936 1.466485 2.521851 3.089851 4.116094 14 C 3.090773 2.543441 3.505558 3.512898 4.596942 15 H 3.374045 2.807658 3.373569 2.932869 3.966017 16 H 4.117688 3.472449 4.379679 4.288408 5.325370 17 H 2.877140 2.874639 4.047054 4.209592 5.301169 18 C 3.162181 2.484993 3.694324 4.548176 5.517043 19 H 3.488285 2.709270 3.690406 4.771893 5.613254 20 H 2.943573 2.808580 4.206926 5.140335 6.146341 21 H 4.167136 3.433901 4.540900 5.176314 6.145113 22 H 3.397902 2.055547 2.500111 2.821183 3.723610 23 C 1.540409 2.484648 3.164637 4.463540 5.121628 24 H 2.186727 3.433494 4.170010 5.352292 6.009035 25 H 2.178014 2.707047 3.488926 4.936983 5.604784 26 H 2.195416 2.809572 2.948080 4.239265 4.683440 27 C 1.544539 2.543885 3.091434 3.519992 4.298741 28 H 2.185065 3.472825 4.117347 4.604150 5.336234 29 H 2.197897 2.873992 2.876211 3.176944 3.719154 30 H 2.194606 2.810567 3.378498 3.391978 4.259271 31 H 1.096084 2.055439 3.398087 4.291691 5.263263 6 7 8 9 10 6 H 0.000000 7 H 1.772746 0.000000 8 C 2.822605 3.496786 0.000000 9 H 2.681793 3.849931 1.096831 0.000000 10 H 3.126708 3.754406 1.096970 1.767149 0.000000 11 H 3.838620 4.339766 1.094563 1.771564 1.779752 12 H 3.066298 2.491639 2.129208 3.061686 2.474875 13 C 2.873863 3.376335 3.166602 2.947562 4.170658 14 C 3.169943 3.383041 4.462592 4.237623 5.348792 15 H 2.589036 2.606131 4.488177 4.340623 5.209763 16 H 3.707545 4.246805 5.120114 4.680991 6.003789 17 H 4.072164 3.887337 5.144997 5.068822 6.064577 18 C 4.319798 4.887827 3.953596 3.631891 5.039576 19 H 4.616096 5.292665 3.560323 3.244333 4.633968 20 H 5.060988 5.304861 4.672289 4.537562 5.764481 21 H 4.735615 5.520553 4.701187 4.162867 5.748113 22 H 2.316204 3.381459 2.755102 2.222039 3.666158 23 C 5.144404 4.492919 3.945968 4.663729 4.694706 24 H 6.065546 5.217618 5.032618 5.756078 5.742914 25 H 5.477903 5.153795 3.890054 4.484803 4.728506 26 H 5.070132 4.343257 3.627765 4.533080 4.159316 27 C 4.213505 2.943669 4.547825 5.140545 5.177634 28 H 5.305262 3.977124 5.515493 6.145269 6.145363 29 H 4.076461 2.596459 4.320689 5.062649 4.738307 30 H 3.892554 2.620171 4.889481 5.307528 5.524056 31 H 4.630141 4.118421 4.452638 4.772496 5.401056 11 12 13 14 15 11 H 0.000000 12 H 2.463220 0.000000 13 C 3.495247 3.398205 0.000000 14 C 4.941004 4.287432 1.544673 0.000000 15 H 5.152654 4.108192 2.194877 1.094402 0.000000 16 H 5.609856 5.258584 2.185232 1.097016 1.773410 17 H 5.483156 4.628517 2.197035 1.096345 1.772738 18 C 3.903806 4.455974 1.540517 2.535041 3.496362 19 H 3.275792 4.396543 2.178676 3.488999 4.339627 20 H 4.500314 4.776493 2.195398 2.833444 3.847099 21 H 4.741483 5.403320 2.186846 2.751587 3.755735 22 H 3.290718 3.554630 1.096195 2.137142 2.494961 23 C 3.549327 2.753539 3.692013 4.548428 4.885063 24 H 4.622612 3.666325 4.537846 5.176608 5.518673 25 H 3.258947 3.286147 3.685348 4.770289 5.288053 26 H 3.237227 2.222587 4.206758 5.141262 5.302384 27 C 4.768260 2.820054 3.506249 3.514315 3.382022 28 H 5.607743 3.722435 4.381426 4.293743 4.250050 29 H 4.613672 2.315749 4.046202 4.207090 3.880736 30 H 5.291166 3.380471 3.376486 2.934780 2.608374 31 H 4.390880 3.553273 2.498272 2.822617 3.380262 16 17 18 19 20 16 H 0.000000 17 H 1.766045 0.000000 18 C 2.756425 2.818180 0.000000 19 H 3.748895 3.834386 1.094510 0.000000 20 H 3.156527 2.675707 1.096869 1.771484 0.000000 21 H 2.517302 3.122017 1.096968 1.780112 1.766983 22 H 2.466435 3.066382 2.129009 2.463601 3.061772 23 C 5.517976 4.322704 3.947571 3.893482 3.628119 24 H 6.146154 4.738420 4.691924 4.727312 4.154389 25 H 5.612475 4.617574 3.552708 3.262241 3.242241 26 H 6.147615 5.064246 4.669728 4.494804 4.536651 27 C 4.598564 3.173012 4.458428 4.935391 4.231018 28 H 5.331631 3.715569 5.115730 5.602104 4.674146 29 H 5.298353 4.072126 5.141824 5.479792 5.064317 30 H 3.967577 2.589037 4.484381 5.148931 4.331604 31 H 3.726519 2.319781 2.747963 3.280637 2.214478 21 22 23 24 25 21 H 0.000000 22 H 2.473612 0.000000 23 C 5.033976 4.453043 0.000000 24 H 5.739432 5.400151 1.096976 0.000000 25 H 4.626328 4.388891 1.094532 1.780208 0.000000 26 H 5.761988 4.776373 1.096851 1.767110 1.771734 27 C 5.345729 4.291048 2.535621 2.753034 3.489053 28 H 6.001276 5.262503 2.754243 2.515849 3.747535 29 H 6.061672 4.630493 2.823076 3.129437 3.838045 30 H 5.207036 4.116399 3.496472 3.754937 4.338816 31 H 3.660530 3.552908 2.128418 2.471916 2.463171 26 27 28 29 30 26 H 0.000000 27 C 2.833830 0.000000 28 H 3.152164 1.097049 0.000000 29 H 2.680841 1.096547 1.765930 0.000000 30 H 3.849002 1.094432 1.773149 1.772987 0.000000 31 H 3.061355 2.136055 2.467261 3.066333 2.491131 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916778 1.130262 -0.049066 2 7 0 -0.000679 0.000457 -0.228360 3 6 0 -1.438195 0.229022 -0.049604 4 6 0 -2.017530 -0.238116 1.303754 5 1 0 -3.078919 0.028689 1.379324 6 1 0 -1.947072 -1.326514 1.416982 7 1 0 -1.491625 0.224409 2.144881 8 6 0 -2.250685 -0.361059 -1.217940 9 1 0 -2.171449 -1.454483 -1.252343 10 1 0 -3.314863 -0.113659 -1.119637 11 1 0 -1.887426 0.032466 -2.172533 12 1 0 -1.574603 1.315838 -0.093458 13 6 0 0.520583 -1.359338 -0.055666 14 6 0 1.205695 -1.634991 1.301040 15 1 0 0.537966 -1.410413 2.138547 16 1 0 1.500795 -2.688987 1.374879 17 1 0 2.114547 -1.033659 1.420876 18 6 0 1.447500 -1.759040 -1.219391 19 1 0 0.933081 -1.633526 -2.177292 20 1 0 2.355468 -1.144045 -1.241675 21 1 0 1.764186 -2.805133 -1.125910 22 1 0 -0.351201 -2.021583 -0.111049 23 6 0 0.804808 2.135853 -1.210578 24 1 0 1.554872 2.930468 -1.113898 25 1 0 0.953869 1.628638 -2.168969 26 1 0 -0.180215 2.617796 -1.233844 27 6 0 0.810981 1.857077 1.309664 28 1 0 1.573525 2.642138 1.385305 29 1 0 -0.165744 2.340115 1.432539 30 1 0 0.954073 1.164549 2.144956 31 1 0 1.925880 0.705684 -0.102435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634242 1.1622886 0.9333763 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8787684649 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000075 -0.000061 -0.005454 Ang= 0.63 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351286794 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 -0.000007944 -0.000008639 -0.000029490 2 7 0.000046542 0.000035454 0.000003426 3 6 0.000012934 -0.000011555 0.000006406 4 6 -0.000007592 -0.000008259 0.000003870 5 1 -0.000006242 -0.000005141 -0.000003089 6 1 -0.000012993 -0.000001488 -0.000015356 7 1 -0.000008279 -0.000004792 -0.000004548 8 6 0.000005040 -0.000008350 0.000008232 9 1 -0.000005884 -0.000009249 0.000008447 10 1 -0.000001211 -0.000009954 0.000005255 11 1 0.000001063 -0.000003922 0.000011369 12 1 -0.000009181 0.000002444 0.000012585 13 6 -0.000019742 0.000014851 -0.000003971 14 6 -0.000013922 0.000009776 0.000003141 15 1 0.000002204 -0.000009570 0.000000809 16 1 -0.000002047 -0.000000530 -0.000002766 17 1 0.000003306 -0.000002487 -0.000013897 18 6 -0.000001510 -0.000008556 0.000013135 19 1 0.000009699 0.000002254 0.000006059 20 1 0.000008822 0.000002419 -0.000010728 21 1 0.000006524 0.000002237 0.000002664 22 1 0.000000033 -0.000011145 0.000002309 23 6 0.000014638 -0.000002477 -0.000005164 24 1 0.000001223 0.000006393 0.000008576 25 1 0.000003547 0.000003604 -0.000000524 26 1 -0.000004251 0.000007549 0.000005381 27 6 0.000008054 0.000010836 0.000002982 28 1 -0.000000969 0.000005195 -0.000007088 29 1 -0.000005758 0.000005774 -0.000013856 30 1 -0.000000005 -0.000001541 0.000003389 31 1 -0.000016098 -0.000001134 0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046542 RMS 0.000010217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032067 RMS 0.000008654 Search for a local minimum. Step number 43 out of a maximum of 169 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -2.31D-07 DEPred=-9.01D-09 R= 2.56D+01 Trust test= 2.56D+01 RLast= 2.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 1 1 -1 -1 -1 1 -1 1 -1 -1 1 -1 1 -1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 0 ITU= -1 1 0 Eigenvalues --- 0.00137 0.00179 0.00210 0.00292 0.00322 Eigenvalues --- 0.00399 0.00694 0.01226 0.01337 0.02297 Eigenvalues --- 0.03904 0.04031 0.04620 0.04817 0.05116 Eigenvalues --- 0.05180 0.05266 0.05360 0.05390 0.05400 Eigenvalues --- 0.05429 0.05473 0.05517 0.05566 0.05613 Eigenvalues --- 0.05649 0.05953 0.05994 0.06489 0.06730 Eigenvalues --- 0.08679 0.12538 0.13494 0.14277 0.14830 Eigenvalues --- 0.15229 0.15607 0.15743 0.15811 0.15898 Eigenvalues --- 0.16003 0.16024 0.16061 0.16196 0.16359 Eigenvalues --- 0.16609 0.16788 0.16897 0.17871 0.18119 Eigenvalues --- 0.19778 0.20504 0.20958 0.22440 0.26247 Eigenvalues --- 0.27362 0.27568 0.27769 0.28588 0.28888 Eigenvalues --- 0.28909 0.29985 0.31119 0.31567 0.31879 Eigenvalues --- 0.32021 0.32104 0.32127 0.32146 0.32197 Eigenvalues --- 0.32222 0.32286 0.32356 0.32426 0.32494 Eigenvalues --- 0.32540 0.32634 0.32687 0.32932 0.33380 Eigenvalues --- 0.33546 0.34001 0.36000 0.43425 0.46761 Eigenvalues --- 0.52188 1.10170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.28805030D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.44042 0.27646 0.09021 0.10559 0.08732 Iteration 1 RMS(Cart)= 0.00025392 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77110 0.00003 0.00001 0.00003 0.00003 2.77113 R2 2.91095 0.00000 0.00001 0.00001 0.00002 2.91097 R3 2.91876 -0.00001 0.00000 -0.00002 -0.00001 2.91874 R4 2.07130 0.00001 0.00001 -0.00002 -0.00001 2.07129 R5 2.77130 0.00001 -0.00002 0.00003 0.00001 2.77132 R6 2.77125 0.00000 0.00002 0.00011 0.00014 2.77139 R7 2.91865 -0.00001 0.00001 0.00003 0.00004 2.91869 R8 2.91125 0.00000 0.00000 -0.00004 -0.00004 2.91121 R9 2.07156 -0.00001 -0.00001 -0.00001 -0.00003 2.07153 R10 2.07306 0.00000 0.00000 0.00000 0.00000 2.07306 R11 2.07215 -0.00001 0.00000 -0.00002 -0.00001 2.07214 R12 2.06837 0.00000 0.00000 0.00001 0.00000 2.06837 R13 2.07271 0.00000 0.00000 0.00002 0.00003 2.07274 R14 2.07297 0.00000 0.00000 0.00000 0.00000 2.07297 R15 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R16 2.91901 0.00001 -0.00002 0.00000 -0.00002 2.91899 R17 2.91116 -0.00001 -0.00001 -0.00003 -0.00004 2.91112 R18 2.07151 0.00000 0.00000 0.00001 0.00001 2.07152 R19 2.06812 0.00001 0.00001 0.00001 0.00001 2.06813 R20 2.07306 0.00000 0.00000 0.00002 0.00002 2.07308 R21 2.07179 0.00001 0.00001 -0.00004 -0.00003 2.07177 R22 2.06832 0.00001 0.00001 0.00002 0.00003 2.06835 R23 2.07278 0.00001 0.00000 -0.00001 -0.00001 2.07277 R24 2.07297 0.00000 0.00000 0.00000 0.00001 2.07297 R25 2.07298 -0.00001 0.00000 -0.00001 -0.00001 2.07297 R26 2.06836 0.00000 0.00000 0.00000 0.00001 2.06837 R27 2.07275 -0.00001 0.00000 -0.00001 -0.00001 2.07274 R28 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R29 2.07217 -0.00001 0.00000 -0.00001 -0.00001 2.07217 R30 2.06818 0.00001 0.00000 0.00000 0.00000 2.06818 A1 1.94474 0.00002 0.00000 -0.00008 -0.00008 1.94466 A2 2.01226 -0.00002 0.00002 0.00009 0.00011 2.01237 A3 1.84586 0.00000 0.00001 -0.00001 -0.00001 1.84585 A4 1.92959 -0.00001 -0.00003 -0.00005 -0.00007 1.92952 A5 1.85780 0.00000 0.00001 0.00002 0.00003 1.85782 A6 1.86312 0.00000 -0.00001 0.00004 0.00003 1.86314 A7 2.06951 0.00003 0.00003 -0.00006 -0.00003 2.06948 A8 2.06874 -0.00003 0.00001 -0.00006 -0.00005 2.06869 A9 2.06984 0.00000 0.00001 -0.00008 -0.00007 2.06977 A10 2.01236 -0.00003 0.00000 0.00012 0.00011 2.01247 A11 1.94425 0.00002 0.00008 -0.00008 0.00000 1.94424 A12 1.84587 0.00000 -0.00003 -0.00008 -0.00011 1.84576 A13 1.92928 0.00000 -0.00004 0.00007 0.00003 1.92931 A14 1.86319 0.00000 -0.00001 -0.00005 -0.00006 1.86313 A15 1.85853 0.00000 0.00000 0.00002 0.00002 1.85855 A16 1.92807 0.00000 -0.00002 -0.00002 -0.00003 1.92803 A17 1.94614 -0.00001 0.00000 0.00005 0.00005 1.94619 A18 1.94480 0.00000 0.00004 -0.00002 0.00001 1.94481 A19 1.87178 0.00001 0.00000 0.00003 0.00004 1.87182 A20 1.88511 0.00000 -0.00002 -0.00002 -0.00004 1.88508 A21 1.88516 0.00000 0.00000 -0.00002 -0.00003 1.88514 A22 1.94714 -0.00001 0.00002 0.00002 0.00004 1.94718 A23 1.93616 0.00000 -0.00005 -0.00002 -0.00007 1.93608 A24 1.92694 0.00001 0.00001 -0.00003 -0.00002 1.92692 A25 1.87310 0.00000 -0.00002 0.00003 0.00001 1.87311 A26 1.88292 0.00000 0.00003 0.00000 0.00003 1.88295 A27 1.89550 0.00000 0.00002 0.00000 0.00002 1.89552 A28 2.01148 -0.00001 0.00004 0.00002 0.00006 2.01153 A29 1.94496 -0.00001 -0.00001 0.00001 0.00000 1.94496 A30 1.84580 0.00001 -0.00002 0.00005 0.00004 1.84583 A31 1.92871 0.00002 0.00002 0.00000 0.00002 1.92872 A32 1.86429 -0.00001 -0.00002 -0.00009 -0.00011 1.86418 A33 1.85834 0.00000 -0.00002 0.00001 -0.00001 1.85833 A34 1.94433 -0.00001 0.00001 0.00002 0.00003 1.94437 A35 1.92824 0.00000 -0.00001 0.00001 -0.00001 1.92824 A36 1.94529 0.00000 0.00006 0.00004 0.00010 1.94539 A37 1.88575 0.00000 -0.00004 0.00001 -0.00003 1.88572 A38 1.88556 0.00000 -0.00002 -0.00005 -0.00007 1.88549 A39 1.87195 0.00000 -0.00001 -0.00003 -0.00003 1.87192 A40 1.92685 0.00000 -0.00001 0.00007 0.00006 1.92691 A41 1.94759 0.00000 0.00001 -0.00003 -0.00003 1.94757 A42 1.93559 0.00000 0.00001 -0.00005 -0.00004 1.93555 A43 1.88281 0.00000 0.00001 0.00003 0.00004 1.88286 A44 1.89613 0.00000 -0.00003 -0.00003 -0.00005 1.89607 A45 1.87280 0.00000 0.00000 0.00002 0.00002 1.87282 A46 1.93555 -0.00001 0.00002 0.00000 0.00002 1.93557 A47 1.92605 0.00000 0.00003 0.00008 0.00011 1.92616 A48 1.94777 0.00000 -0.00003 -0.00003 -0.00006 1.94771 A49 1.89624 0.00000 -0.00003 -0.00004 -0.00008 1.89616 A50 1.87301 0.00001 0.00001 0.00001 0.00002 1.87303 A51 1.88320 0.00000 -0.00001 -0.00002 -0.00002 1.88317 A52 1.92814 0.00000 -0.00003 -0.00011 -0.00014 1.92800 A53 1.94645 0.00000 0.00004 0.00001 0.00005 1.94649 A54 1.94409 0.00000 0.00003 0.00008 0.00011 1.94420 A55 1.87148 0.00000 -0.00001 0.00002 0.00001 1.87149 A56 1.88527 0.00000 -0.00002 -0.00002 -0.00004 1.88523 A57 1.88565 0.00000 -0.00002 0.00002 0.00001 1.88565 D1 -1.25254 -0.00002 -0.00002 -0.00029 -0.00031 -1.25285 D2 2.30092 0.00000 -0.00016 0.00025 0.00009 2.30101 D3 0.96507 -0.00002 -0.00004 -0.00035 -0.00039 0.96469 D4 -1.76465 0.00000 -0.00017 0.00019 0.00001 -1.76463 D5 3.01899 -0.00002 -0.00004 -0.00026 -0.00030 3.01869 D6 0.28927 -0.00001 -0.00017 0.00028 0.00011 0.28937 D7 -3.05457 -0.00001 -0.00010 0.00011 0.00001 -3.05457 D8 -0.95243 -0.00001 -0.00011 0.00010 -0.00001 -0.95243 D9 1.14133 -0.00001 -0.00012 0.00012 0.00000 1.14133 D10 0.96675 0.00000 -0.00011 0.00009 -0.00002 0.96673 D11 3.06890 0.00000 -0.00012 0.00009 -0.00003 3.06887 D12 -1.12053 0.00000 -0.00012 0.00010 -0.00003 -1.12056 D13 -1.05030 0.00000 -0.00009 0.00006 -0.00003 -1.05033 D14 1.05185 0.00000 -0.00009 0.00006 -0.00004 1.05181 D15 -3.13758 0.00000 -0.00010 0.00007 -0.00003 -3.13761 D16 3.07637 -0.00001 -0.00037 0.00009 -0.00029 3.07609 D17 -1.12725 -0.00001 -0.00037 0.00004 -0.00033 -1.12759 D18 0.98102 -0.00001 -0.00035 0.00013 -0.00022 0.98080 D19 -0.98156 0.00000 -0.00038 0.00001 -0.00037 -0.98192 D20 1.09800 0.00000 -0.00038 -0.00003 -0.00042 1.09759 D21 -3.07691 0.00000 -0.00036 0.00006 -0.00030 -3.07721 D22 1.03216 0.00000 -0.00039 0.00003 -0.00036 1.03180 D23 3.11172 0.00000 -0.00039 -0.00002 -0.00041 3.11131 D24 -1.06319 0.00000 -0.00037 0.00007 -0.00029 -1.06348 D25 -1.76879 0.00002 0.00010 0.00020 0.00031 -1.76848 D26 2.29756 0.00002 0.00009 0.00008 0.00018 2.29774 D27 0.28528 0.00001 0.00007 0.00015 0.00022 0.28550 D28 0.96067 0.00000 0.00024 -0.00033 -0.00009 0.96058 D29 -1.25616 0.00000 0.00023 -0.00045 -0.00022 -1.25638 D30 3.01474 -0.00001 0.00021 -0.00039 -0.00018 3.01456 D31 0.96706 0.00000 0.00018 -0.00014 0.00003 0.96709 D32 -1.24885 -0.00001 0.00012 -0.00016 -0.00004 -1.24889 D33 3.02196 -0.00001 0.00016 -0.00020 -0.00004 3.02191 D34 -1.76258 0.00001 0.00003 0.00039 0.00042 -1.76216 D35 2.30469 0.00000 -0.00002 0.00037 0.00035 2.30504 D36 0.29231 0.00000 0.00002 0.00033 0.00035 0.29266 D37 3.07729 0.00000 -0.00009 -0.00004 -0.00013 3.07716 D38 -1.12621 0.00000 -0.00010 0.00002 -0.00008 -1.12629 D39 0.98172 -0.00001 -0.00008 0.00001 -0.00007 0.98165 D40 -0.98151 0.00000 -0.00002 0.00000 -0.00002 -0.98153 D41 1.09817 0.00001 -0.00003 0.00006 0.00003 1.09820 D42 -3.07708 0.00000 -0.00001 0.00005 0.00004 -3.07704 D43 1.03296 0.00000 -0.00004 0.00003 -0.00002 1.03294 D44 3.11264 0.00001 -0.00005 0.00009 0.00004 3.11268 D45 -1.06262 0.00000 -0.00003 0.00008 0.00005 -1.06257 D46 1.13683 -0.00001 0.00042 -0.00047 -0.00005 1.13678 D47 -3.05897 -0.00001 0.00037 -0.00043 -0.00006 -3.05903 D48 -0.95677 -0.00001 0.00037 -0.00046 -0.00010 -0.95687 D49 -1.12452 0.00001 0.00039 -0.00062 -0.00022 -1.12474 D50 0.96287 0.00001 0.00034 -0.00058 -0.00023 0.96263 D51 3.06507 0.00001 0.00034 -0.00061 -0.00027 3.06480 D52 3.14128 0.00000 0.00042 -0.00060 -0.00018 3.14111 D53 -1.05451 0.00000 0.00037 -0.00056 -0.00019 -1.05470 D54 1.04769 0.00000 0.00037 -0.00059 -0.00022 1.04747 D55 0.97482 0.00000 0.00026 -0.00018 0.00009 0.97490 D56 3.07101 0.00000 0.00021 -0.00015 0.00006 3.07107 D57 -1.13271 0.00001 0.00023 -0.00015 0.00008 -1.13263 D58 -3.08424 0.00000 0.00030 -0.00015 0.00015 -3.08409 D59 -0.98805 0.00000 0.00025 -0.00012 0.00012 -0.98793 D60 1.09142 0.00000 0.00027 -0.00013 0.00014 1.09156 D61 -1.06967 0.00000 0.00027 -0.00020 0.00008 -1.06959 D62 1.02652 0.00000 0.00022 -0.00017 0.00005 1.02658 D63 3.10599 0.00001 0.00024 -0.00017 0.00007 3.10606 D64 -0.95509 0.00000 0.00028 0.00010 0.00037 -0.95472 D65 1.13861 -0.00001 0.00029 0.00016 0.00045 1.13905 D66 -3.05765 0.00000 0.00031 0.00012 0.00043 -3.05723 D67 3.06783 0.00000 0.00021 0.00007 0.00028 3.06811 D68 -1.12166 0.00000 0.00023 0.00013 0.00036 -1.12130 D69 0.96527 0.00000 0.00024 0.00009 0.00034 0.96560 D70 1.04954 0.00000 0.00024 0.00017 0.00041 1.04994 D71 -3.13995 -0.00001 0.00025 0.00023 0.00048 -3.13947 D72 -1.05303 0.00000 0.00027 0.00019 0.00046 -1.05256 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.896752D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4664 -DE/DX = 0.0 ! ! R2 R(1,23) 1.5404 -DE/DX = 0.0 ! ! R3 R(1,27) 1.5445 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0961 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4665 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4665 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5445 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5406 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R10 R(4,5) 1.097 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0965 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0968 -DE/DX = 0.0 ! ! R14 R(8,10) 1.097 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0946 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5447 -DE/DX = 0.0 ! ! R17 R(13,18) 1.5405 -DE/DX = 0.0 ! ! R18 R(13,22) 1.0962 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0944 -DE/DX = 0.0 ! ! R20 R(14,16) 1.097 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0963 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0945 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0969 -DE/DX = 0.0 ! ! R24 R(18,21) 1.097 -DE/DX = 0.0 ! ! R25 R(23,24) 1.097 -DE/DX = 0.0 ! ! R26 R(23,25) 1.0945 -DE/DX = 0.0 ! ! R27 R(23,26) 1.0969 -DE/DX = 0.0 ! ! R28 R(27,28) 1.097 -DE/DX = 0.0 ! ! R29 R(27,29) 1.0965 -DE/DX = 0.0 ! ! R30 R(27,30) 1.0944 -DE/DX = 0.0 ! ! A1 A(2,1,23) 111.4256 -DE/DX = 0.0 ! ! A2 A(2,1,27) 115.2938 -DE/DX = 0.0 ! ! A3 A(2,1,31) 105.7597 -DE/DX = 0.0 ! ! A4 A(23,1,27) 110.5575 -DE/DX = 0.0 ! ! A5 A(23,1,31) 106.4439 -DE/DX = 0.0 ! ! A6 A(27,1,31) 106.7487 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.5743 -DE/DX = 0.0 ! ! A8 A(1,2,13) 118.5302 -DE/DX = 0.0 ! ! A9 A(3,2,13) 118.5931 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.2997 -DE/DX = 0.0 ! ! A11 A(2,3,8) 111.3973 -DE/DX = 0.0 ! ! A12 A(2,3,12) 105.7606 -DE/DX = 0.0 ! ! A13 A(4,3,8) 110.5398 -DE/DX = 0.0 ! ! A14 A(4,3,12) 106.7526 -DE/DX = 0.0 ! ! A15 A(8,3,12) 106.4858 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.4702 -DE/DX = 0.0 ! ! A17 A(3,4,6) 111.5054 -DE/DX = 0.0 ! ! A18 A(3,4,7) 111.4287 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.2451 -DE/DX = 0.0 ! ! A20 A(5,4,7) 108.0091 -DE/DX = 0.0 ! ! A21 A(6,4,7) 108.0119 -DE/DX = 0.0 ! ! A22 A(3,8,9) 111.5631 -DE/DX = 0.0 ! ! A23 A(3,8,10) 110.9336 -DE/DX = 0.0 ! ! A24 A(3,8,11) 110.4055 -DE/DX = 0.0 ! ! A25 A(9,8,10) 107.3208 -DE/DX = 0.0 ! ! A26 A(9,8,11) 107.8834 -DE/DX = 0.0 ! ! A27 A(10,8,11) 108.6039 -DE/DX = 0.0 ! ! A28 A(2,13,14) 115.2491 -DE/DX = 0.0 ! ! A29 A(2,13,18) 111.4382 -DE/DX = 0.0 ! ! A30 A(2,13,22) 105.7563 -DE/DX = 0.0 ! ! A31 A(14,13,18) 110.5067 -DE/DX = 0.0 ! ! A32 A(14,13,22) 106.816 -DE/DX = 0.0 ! ! A33 A(18,13,22) 106.4753 -DE/DX = 0.0 ! ! A34 A(13,14,15) 111.402 -DE/DX = 0.0 ! ! A35 A(13,14,16) 110.4803 -DE/DX = 0.0 ! ! A36 A(13,14,17) 111.4572 -DE/DX = 0.0 ! ! A37 A(15,14,16) 108.0458 -DE/DX = 0.0 ! ! A38 A(15,14,17) 108.0344 -DE/DX = 0.0 ! ! A39 A(16,14,17) 107.2549 -DE/DX = 0.0 ! ! A40 A(13,18,19) 110.4004 -DE/DX = 0.0 ! ! A41 A(13,18,20) 111.5888 -DE/DX = 0.0 ! ! A42 A(13,18,21) 110.9011 -DE/DX = 0.0 ! ! A43 A(19,18,20) 107.8773 -DE/DX = 0.0 ! ! A44 A(19,18,21) 108.6402 -DE/DX = 0.0 ! ! A45 A(20,18,21) 107.3036 -DE/DX = 0.0 ! ! A46 A(1,23,24) 110.8988 -DE/DX = 0.0 ! ! A47 A(1,23,25) 110.3544 -DE/DX = 0.0 ! ! A48 A(1,23,26) 111.599 -DE/DX = 0.0 ! ! A49 A(24,23,25) 108.6466 -DE/DX = 0.0 ! ! A50 A(24,23,26) 107.3156 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.8993 -DE/DX = 0.0 ! ! A52 A(1,27,28) 110.4744 -DE/DX = 0.0 ! ! A53 A(1,27,29) 111.5232 -DE/DX = 0.0 ! ! A54 A(1,27,30) 111.3881 -DE/DX = 0.0 ! ! A55 A(28,27,29) 107.228 -DE/DX = 0.0 ! ! A56 A(28,27,30) 108.0181 -DE/DX = 0.0 ! ! A57 A(29,27,30) 108.0398 -DE/DX = 0.0 ! ! D1 D(23,1,2,3) -71.7655 -DE/DX = 0.0 ! ! D2 D(23,1,2,13) 131.833 -DE/DX = 0.0 ! ! D3 D(27,1,2,3) 55.2947 -DE/DX = 0.0 ! ! D4 D(27,1,2,13) -101.1069 -DE/DX = 0.0 ! ! D5 D(31,1,2,3) 172.9754 -DE/DX = 0.0 ! ! D6 D(31,1,2,13) 16.5739 -DE/DX = 0.0 ! ! D7 D(2,1,23,24) -175.0142 -DE/DX = 0.0 ! ! D8 D(2,1,23,25) -54.57 -DE/DX = 0.0 ! ! D9 D(2,1,23,26) 65.3934 -DE/DX = 0.0 ! ! D10 D(27,1,23,24) 55.3906 -DE/DX = 0.0 ! ! D11 D(27,1,23,25) 175.8348 -DE/DX = 0.0 ! ! D12 D(27,1,23,26) -64.2018 -DE/DX = 0.0 ! ! D13 D(31,1,23,24) -60.1778 -DE/DX = 0.0 ! ! D14 D(31,1,23,25) 60.2664 -DE/DX = 0.0 ! ! D15 D(31,1,23,26) -179.7702 -DE/DX = 0.0 ! ! D16 D(2,1,27,28) 176.2632 -DE/DX = 0.0 ! ! D17 D(2,1,27,29) -64.5869 -DE/DX = 0.0 ! ! D18 D(2,1,27,30) 56.2083 -DE/DX = 0.0 ! ! D19 D(23,1,27,28) -56.239 -DE/DX = 0.0 ! ! D20 D(23,1,27,29) 62.9108 -DE/DX = 0.0 ! ! D21 D(23,1,27,30) -176.294 -DE/DX = 0.0 ! ! D22 D(31,1,27,28) 59.1387 -DE/DX = 0.0 ! ! D23 D(31,1,27,29) 178.2885 -DE/DX = 0.0 ! ! D24 D(31,1,27,30) -60.9163 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -101.3441 -DE/DX = 0.0 ! ! D26 D(1,2,3,8) 131.6406 -DE/DX = 0.0 ! ! D27 D(1,2,3,12) 16.3455 -DE/DX = 0.0 ! ! D28 D(13,2,3,4) 55.0425 -DE/DX = 0.0 ! ! D29 D(13,2,3,8) -71.9729 -DE/DX = 0.0 ! ! D30 D(13,2,3,12) 172.7321 -DE/DX = 0.0 ! ! D31 D(1,2,13,14) 55.4086 -DE/DX = 0.0 ! ! D32 D(1,2,13,18) -71.5541 -DE/DX = 0.0 ! ! D33 D(1,2,13,22) 173.1453 -DE/DX = 0.0 ! ! D34 D(3,2,13,14) -100.9884 -DE/DX = 0.0 ! ! D35 D(3,2,13,18) 132.0489 -DE/DX = 0.0 ! ! D36 D(3,2,13,22) 16.7483 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 176.3158 -DE/DX = 0.0 ! ! D38 D(2,3,4,6) -64.5272 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 56.2483 -DE/DX = 0.0 ! ! D40 D(8,3,4,5) -56.2364 -DE/DX = 0.0 ! ! D41 D(8,3,4,6) 62.9206 -DE/DX = 0.0 ! ! D42 D(8,3,4,7) -176.3039 -DE/DX = 0.0 ! ! D43 D(12,3,4,5) 59.184 -DE/DX = 0.0 ! ! D44 D(12,3,4,6) 178.3411 -DE/DX = 0.0 ! ! D45 D(12,3,4,7) -60.8835 -DE/DX = 0.0 ! ! D46 D(2,3,8,9) 65.1354 -DE/DX = 0.0 ! ! D47 D(2,3,8,10) -175.266 -DE/DX = 0.0 ! ! D48 D(2,3,8,11) -54.8188 -DE/DX = 0.0 ! ! D49 D(4,3,8,9) -64.4303 -DE/DX = 0.0 ! ! D50 D(4,3,8,10) 55.1683 -DE/DX = 0.0 ! ! D51 D(4,3,8,11) 175.6155 -DE/DX = 0.0 ! ! D52 D(12,3,8,9) 179.9823 -DE/DX = 0.0 ! ! D53 D(12,3,8,10) -60.4191 -DE/DX = 0.0 ! ! D54 D(12,3,8,11) 60.0281 -DE/DX = 0.0 ! ! D55 D(2,13,14,15) 55.8529 -DE/DX = 0.0 ! ! D56 D(2,13,14,16) 175.9558 -DE/DX = 0.0 ! ! D57 D(2,13,14,17) -64.8995 -DE/DX = 0.0 ! ! D58 D(18,13,14,15) -176.714 -DE/DX = 0.0 ! ! D59 D(18,13,14,16) -56.6111 -DE/DX = 0.0 ! ! D60 D(18,13,14,17) 62.5336 -DE/DX = 0.0 ! ! D61 D(22,13,14,15) -61.2876 -DE/DX = 0.0 ! ! D62 D(22,13,14,16) 58.8153 -DE/DX = 0.0 ! ! D63 D(22,13,14,17) 177.96 -DE/DX = 0.0 ! ! D64 D(2,13,18,19) -54.7226 -DE/DX = 0.0 ! ! D65 D(2,13,18,20) 65.2373 -DE/DX = 0.0 ! ! D66 D(2,13,18,21) -175.1906 -DE/DX = 0.0 ! ! D67 D(14,13,18,19) 175.7737 -DE/DX = 0.0 ! ! D68 D(14,13,18,20) -64.2664 -DE/DX = 0.0 ! ! D69 D(14,13,18,21) 55.3057 -DE/DX = 0.0 ! ! D70 D(22,13,18,19) 60.134 -DE/DX = 0.0 ! ! D71 D(22,13,18,20) -179.906 -DE/DX = 0.0 ! ! D72 D(22,13,18,21) -60.3339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296677 -0.166226 0.098199 2 7 0 0.142723 0.304838 1.415529 3 6 0 1.338136 -0.298645 2.013396 4 6 0 1.067470 -1.359371 3.102905 5 1 0 2.009163 -1.803951 3.447873 6 1 0 0.575565 -0.919595 3.978702 7 1 0 0.430460 -2.165856 2.726340 8 6 0 2.309450 0.777029 2.535717 9 1 0 1.872424 1.346199 3.365231 10 1 0 3.236757 0.321798 2.904784 11 1 0 2.560610 1.483860 1.738612 12 1 0 1.854129 -0.812110 1.193760 13 6 0 -0.844635 0.931314 2.300532 14 6 0 -2.097687 0.078468 2.598073 15 1 0 -1.827328 -0.896612 3.015016 16 1 0 -2.746672 0.588821 3.320432 17 1 0 -2.690868 -0.092470 1.692044 18 6 0 -1.250515 2.327756 1.792198 19 1 0 -0.364756 2.955515 1.653265 20 1 0 -1.776591 2.270337 0.831434 21 1 0 -1.923116 2.822879 2.503395 22 1 0 -0.331621 1.085605 3.256907 23 6 0 0.654378 0.310455 -1.015861 24 1 0 0.271175 0.029065 -2.004461 25 1 0 0.766655 1.398648 -0.980800 26 1 0 1.651537 -0.134805 -0.913396 27 6 0 -0.540637 -1.687460 -0.011047 28 1 0 -0.928454 -1.943514 -1.004803 29 1 0 0.386739 -2.254902 0.131777 30 1 0 -1.265647 -2.029919 0.733844 31 1 0 -1.260353 0.322280 -0.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466401 0.000000 3 C 2.521533 1.466509 0.000000 4 C 3.508952 2.544009 1.544483 0.000000 5 H 4.383988 3.472896 2.184936 1.097015 0.000000 6 H 4.048046 2.873403 2.197617 1.096537 1.766089 7 H 3.381475 2.811645 2.195140 1.094532 1.773101 8 C 3.690952 2.484450 1.540566 2.535433 2.753844 9 H 4.203086 2.806713 2.195093 2.834938 3.154199 10 H 4.538749 3.433834 2.187300 2.751615 2.514108 11 H 3.684811 2.709364 2.178824 3.489229 3.746380 12 H 2.498677 2.055642 1.096220 2.136156 2.467551 13 C 2.520936 1.466485 2.521851 3.089851 4.116094 14 C 3.090773 2.543441 3.505558 3.512898 4.596942 15 H 3.374045 2.807658 3.373569 2.932869 3.966017 16 H 4.117688 3.472449 4.379679 4.288408 5.325370 17 H 2.877140 2.874639 4.047054 4.209592 5.301169 18 C 3.162181 2.484993 3.694324 4.548176 5.517043 19 H 3.488285 2.709270 3.690406 4.771893 5.613254 20 H 2.943573 2.808580 4.206926 5.140335 6.146341 21 H 4.167136 3.433901 4.540900 5.176314 6.145113 22 H 3.397902 2.055547 2.500111 2.821183 3.723610 23 C 1.540409 2.484648 3.164637 4.463540 5.121628 24 H 2.186727 3.433494 4.170010 5.352292 6.009035 25 H 2.178014 2.707047 3.488926 4.936983 5.604784 26 H 2.195416 2.809572 2.948080 4.239265 4.683440 27 C 1.544539 2.543885 3.091434 3.519992 4.298741 28 H 2.185065 3.472825 4.117347 4.604150 5.336234 29 H 2.197897 2.873992 2.876211 3.176944 3.719154 30 H 2.194606 2.810567 3.378498 3.391978 4.259271 31 H 1.096084 2.055439 3.398087 4.291691 5.263263 6 7 8 9 10 6 H 0.000000 7 H 1.772746 0.000000 8 C 2.822605 3.496786 0.000000 9 H 2.681793 3.849931 1.096831 0.000000 10 H 3.126708 3.754406 1.096970 1.767149 0.000000 11 H 3.838620 4.339766 1.094563 1.771564 1.779752 12 H 3.066298 2.491639 2.129208 3.061686 2.474875 13 C 2.873863 3.376335 3.166602 2.947562 4.170658 14 C 3.169943 3.383041 4.462592 4.237623 5.348792 15 H 2.589036 2.606131 4.488177 4.340623 5.209763 16 H 3.707545 4.246805 5.120114 4.680991 6.003789 17 H 4.072164 3.887337 5.144997 5.068822 6.064577 18 C 4.319798 4.887827 3.953596 3.631891 5.039576 19 H 4.616096 5.292665 3.560323 3.244333 4.633968 20 H 5.060988 5.304861 4.672289 4.537562 5.764481 21 H 4.735615 5.520553 4.701187 4.162867 5.748113 22 H 2.316204 3.381459 2.755102 2.222039 3.666158 23 C 5.144404 4.492919 3.945968 4.663729 4.694706 24 H 6.065546 5.217618 5.032618 5.756078 5.742914 25 H 5.477903 5.153795 3.890054 4.484803 4.728506 26 H 5.070132 4.343257 3.627765 4.533080 4.159316 27 C 4.213505 2.943669 4.547825 5.140545 5.177634 28 H 5.305262 3.977124 5.515493 6.145269 6.145363 29 H 4.076461 2.596459 4.320689 5.062649 4.738307 30 H 3.892554 2.620171 4.889481 5.307528 5.524056 31 H 4.630141 4.118421 4.452638 4.772496 5.401056 11 12 13 14 15 11 H 0.000000 12 H 2.463220 0.000000 13 C 3.495247 3.398205 0.000000 14 C 4.941004 4.287432 1.544673 0.000000 15 H 5.152654 4.108192 2.194877 1.094402 0.000000 16 H 5.609856 5.258584 2.185232 1.097016 1.773410 17 H 5.483156 4.628517 2.197035 1.096345 1.772738 18 C 3.903806 4.455974 1.540517 2.535041 3.496362 19 H 3.275792 4.396543 2.178676 3.488999 4.339627 20 H 4.500314 4.776493 2.195398 2.833444 3.847099 21 H 4.741483 5.403320 2.186846 2.751587 3.755735 22 H 3.290718 3.554630 1.096195 2.137142 2.494961 23 C 3.549327 2.753539 3.692013 4.548428 4.885063 24 H 4.622612 3.666325 4.537846 5.176608 5.518673 25 H 3.258947 3.286147 3.685348 4.770289 5.288053 26 H 3.237227 2.222587 4.206758 5.141262 5.302384 27 C 4.768260 2.820054 3.506249 3.514315 3.382022 28 H 5.607743 3.722435 4.381426 4.293743 4.250050 29 H 4.613672 2.315749 4.046202 4.207090 3.880736 30 H 5.291166 3.380471 3.376486 2.934780 2.608374 31 H 4.390880 3.553273 2.498272 2.822617 3.380262 16 17 18 19 20 16 H 0.000000 17 H 1.766045 0.000000 18 C 2.756425 2.818180 0.000000 19 H 3.748895 3.834386 1.094510 0.000000 20 H 3.156527 2.675707 1.096869 1.771484 0.000000 21 H 2.517302 3.122017 1.096968 1.780112 1.766983 22 H 2.466435 3.066382 2.129009 2.463601 3.061772 23 C 5.517976 4.322704 3.947571 3.893482 3.628119 24 H 6.146154 4.738420 4.691924 4.727312 4.154389 25 H 5.612475 4.617574 3.552708 3.262241 3.242241 26 H 6.147615 5.064246 4.669728 4.494804 4.536651 27 C 4.598564 3.173012 4.458428 4.935391 4.231018 28 H 5.331631 3.715569 5.115730 5.602104 4.674146 29 H 5.298353 4.072126 5.141824 5.479792 5.064317 30 H 3.967577 2.589037 4.484381 5.148931 4.331604 31 H 3.726519 2.319781 2.747963 3.280637 2.214478 21 22 23 24 25 21 H 0.000000 22 H 2.473612 0.000000 23 C 5.033976 4.453043 0.000000 24 H 5.739432 5.400151 1.096976 0.000000 25 H 4.626328 4.388891 1.094532 1.780208 0.000000 26 H 5.761988 4.776373 1.096851 1.767110 1.771734 27 C 5.345729 4.291048 2.535621 2.753034 3.489053 28 H 6.001276 5.262503 2.754243 2.515849 3.747535 29 H 6.061672 4.630493 2.823076 3.129437 3.838045 30 H 5.207036 4.116399 3.496472 3.754937 4.338816 31 H 3.660530 3.552908 2.128418 2.471916 2.463171 26 27 28 29 30 26 H 0.000000 27 C 2.833830 0.000000 28 H 3.152164 1.097049 0.000000 29 H 2.680841 1.096547 1.765930 0.000000 30 H 3.849002 1.094432 1.773149 1.772987 0.000000 31 H 3.061355 2.136055 2.467261 3.066333 2.491131 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916778 1.130262 -0.049066 2 7 0 -0.000679 0.000457 -0.228360 3 6 0 -1.438195 0.229022 -0.049604 4 6 0 -2.017530 -0.238116 1.303754 5 1 0 -3.078919 0.028689 1.379324 6 1 0 -1.947072 -1.326514 1.416982 7 1 0 -1.491625 0.224409 2.144881 8 6 0 -2.250685 -0.361059 -1.217940 9 1 0 -2.171449 -1.454483 -1.252343 10 1 0 -3.314863 -0.113659 -1.119637 11 1 0 -1.887426 0.032466 -2.172533 12 1 0 -1.574603 1.315838 -0.093458 13 6 0 0.520583 -1.359338 -0.055666 14 6 0 1.205695 -1.634991 1.301040 15 1 0 0.537966 -1.410413 2.138547 16 1 0 1.500795 -2.688987 1.374879 17 1 0 2.114547 -1.033659 1.420876 18 6 0 1.447500 -1.759040 -1.219391 19 1 0 0.933081 -1.633526 -2.177292 20 1 0 2.355468 -1.144045 -1.241675 21 1 0 1.764186 -2.805133 -1.125910 22 1 0 -0.351201 -2.021583 -0.111049 23 6 0 0.804808 2.135853 -1.210578 24 1 0 1.554872 2.930468 -1.113898 25 1 0 0.953869 1.628638 -2.168969 26 1 0 -0.180215 2.617796 -1.233844 27 6 0 0.810981 1.857077 1.309664 28 1 0 1.573525 2.642138 1.385305 29 1 0 -0.165744 2.340115 1.432539 30 1 0 0.954073 1.164549 2.144956 31 1 0 1.925880 0.705684 -0.102435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634242 1.1622886 0.9333763 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30151 -10.20842 -10.20841 -10.20833 -10.16673 Alpha occ. eigenvalues -- -10.16667 -10.16664 -10.16498 -10.16490 -10.16490 Alpha occ. eigenvalues -- -0.90585 -0.77558 -0.77554 -0.71209 -0.68264 Alpha occ. eigenvalues -- -0.67205 -0.67202 -0.59672 -0.59669 -0.51574 Alpha occ. eigenvalues -- -0.47624 -0.47623 -0.42901 -0.42401 -0.42207 Alpha occ. eigenvalues -- -0.42203 -0.39812 -0.39544 -0.39537 -0.37399 Alpha occ. eigenvalues -- -0.37397 -0.37285 -0.35828 -0.35825 -0.35033 Alpha occ. eigenvalues -- -0.33500 -0.32820 -0.32812 -0.30904 -0.30901 Alpha occ. eigenvalues -- -0.18170 Alpha virt. eigenvalues -- 0.07280 0.10063 0.10064 0.12009 0.13452 Alpha virt. eigenvalues -- 0.14232 0.14249 0.14258 0.16255 0.16266 Alpha virt. eigenvalues -- 0.17033 0.17433 0.17460 0.19428 0.20419 Alpha virt. eigenvalues -- 0.20434 0.20815 0.20833 0.21059 0.22631 Alpha virt. eigenvalues -- 0.22766 0.22796 0.24747 0.24767 0.25234 Alpha virt. eigenvalues -- 0.26000 0.26009 0.31241 0.33250 0.33266 Alpha virt. eigenvalues -- 0.47404 0.51185 0.51204 0.51490 0.51519 Alpha virt. eigenvalues -- 0.52469 0.55035 0.55050 0.56276 0.60897 Alpha virt. eigenvalues -- 0.61443 0.61450 0.64508 0.64643 0.64665 Alpha virt. eigenvalues -- 0.72008 0.72707 0.74316 0.74336 0.75620 Alpha virt. eigenvalues -- 0.75654 0.79310 0.79322 0.84281 0.85402 Alpha virt. eigenvalues -- 0.87118 0.87183 0.87963 0.88605 0.89829 Alpha virt. eigenvalues -- 0.90149 0.90173 0.91317 0.91561 0.91596 Alpha virt. eigenvalues -- 0.92719 0.92754 0.94029 0.94328 0.94346 Alpha virt. eigenvalues -- 0.97484 0.97518 0.98324 0.99859 1.00986 Alpha virt. eigenvalues -- 1.00997 1.05762 1.05846 1.08996 1.09620 Alpha virt. eigenvalues -- 1.09647 1.11006 1.24294 1.24308 1.37191 Alpha virt. eigenvalues -- 1.37223 1.43197 1.45443 1.45507 1.49318 Alpha virt. eigenvalues -- 1.56142 1.57730 1.64148 1.69780 1.69800 Alpha virt. eigenvalues -- 1.74909 1.74920 1.79905 1.82790 1.82862 Alpha virt. eigenvalues -- 1.87752 1.87786 1.89373 1.91193 1.95428 Alpha virt. eigenvalues -- 1.95472 1.98516 1.98574 2.04563 2.04578 Alpha virt. eigenvalues -- 2.06996 2.08144 2.10411 2.10480 2.12148 Alpha virt. eigenvalues -- 2.18453 2.18501 2.22534 2.23841 2.23858 Alpha virt. eigenvalues -- 2.26026 2.27290 2.27312 2.27879 2.31164 Alpha virt. eigenvalues -- 2.31182 2.41350 2.43557 2.43586 2.45501 Alpha virt. eigenvalues -- 2.46931 2.50713 2.50756 2.61723 2.61769 Alpha virt. eigenvalues -- 2.70970 2.76795 2.78344 2.78377 2.90511 Alpha virt. eigenvalues -- 2.90550 4.01197 4.19132 4.19153 4.29150 Alpha virt. eigenvalues -- 4.29759 4.29772 4.30917 4.58890 4.58903 Alpha virt. eigenvalues -- 4.59483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.744771 0.336933 -0.036783 -0.001042 -0.000009 -0.000011 2 N 0.336933 6.884374 0.336561 -0.058005 0.004261 -0.004986 3 C -0.036783 0.336561 4.744705 0.359567 -0.024546 -0.030959 4 C -0.001042 -0.058005 0.359567 5.190542 0.352715 0.370906 5 H -0.000009 0.004261 -0.024546 0.352715 0.592483 -0.031806 6 H -0.000011 -0.004986 -0.030959 0.370906 -0.031806 0.579357 7 H 0.000176 0.000477 -0.027570 0.366191 -0.027605 -0.031997 8 C 0.003720 -0.067047 0.380819 -0.076966 0.000327 -0.005692 9 H -0.000026 -0.004942 -0.030715 -0.005896 -0.000022 0.003769 10 H -0.000129 0.004882 -0.028577 0.002294 0.001177 0.000007 11 H -0.000160 0.004089 -0.027433 0.005778 -0.000098 -0.000030 12 H -0.002434 -0.050803 0.384992 -0.051268 -0.002734 0.005484 13 C -0.036880 0.337045 -0.036804 -0.006937 0.000041 0.002557 14 C -0.006911 -0.058342 -0.001135 0.001583 0.000019 -0.001044 15 H -0.000052 0.000427 0.000173 0.001519 0.000035 0.000824 16 H 0.000040 0.004279 -0.000006 -0.000104 0.000001 0.000094 17 H 0.002563 -0.004934 -0.000011 -0.000007 -0.000002 0.000019 18 C -0.005848 -0.066815 0.003755 -0.000103 0.000005 -0.000074 19 H 0.000083 0.004129 -0.000160 0.000056 -0.000001 -0.000003 20 H 0.001162 -0.004935 -0.000027 -0.000011 0.000000 0.000002 21 H 0.000006 0.004857 -0.000129 0.000017 0.000000 0.000008 22 H 0.005555 -0.050870 -0.002382 -0.002480 -0.000118 0.003215 23 C 0.380794 -0.067097 -0.005694 -0.000126 0.000009 -0.000010 24 H -0.028557 0.004875 0.000000 0.000013 0.000000 0.000000 25 H -0.027501 0.004140 0.000070 0.000032 -0.000001 0.000000 26 H -0.030726 -0.004899 0.001200 -0.000049 0.000007 0.000001 27 C 0.359428 -0.058122 -0.006982 0.001587 -0.000101 -0.000007 28 H -0.024518 0.004268 0.000042 0.000017 0.000001 -0.000002 29 H -0.030936 -0.004973 0.002541 -0.001029 0.000091 0.000019 30 H -0.027638 0.000452 -0.000041 -0.000818 0.000031 -0.000002 31 H 0.385031 -0.050883 0.005549 -0.000280 0.000006 0.000011 7 8 9 10 11 12 1 C 0.000176 0.003720 -0.000026 -0.000129 -0.000160 -0.002434 2 N 0.000477 -0.067047 -0.004942 0.004882 0.004089 -0.050803 3 C -0.027570 0.380819 -0.030715 -0.028577 -0.027433 0.384992 4 C 0.366191 -0.076966 -0.005896 0.002294 0.005778 -0.051268 5 H -0.027605 0.000327 -0.000022 0.001177 -0.000098 -0.002734 6 H -0.031997 -0.005692 0.003769 0.000007 -0.000030 0.005484 7 H 0.567881 0.005260 -0.000050 -0.000044 -0.000192 -0.003754 8 C 0.005260 5.159078 0.370959 0.351165 0.363995 -0.045351 9 H -0.000050 0.370959 0.579198 -0.032017 -0.030536 0.005512 10 H -0.000044 0.351165 -0.032017 0.598359 -0.026121 -0.003271 11 H -0.000192 0.363995 -0.030536 -0.026121 0.566484 -0.004213 12 H -0.003754 -0.045351 0.005512 -0.003271 -0.004213 0.628707 13 C -0.000045 -0.005725 0.001204 0.000001 0.000080 0.005540 14 C -0.000853 -0.000127 -0.000050 0.000013 0.000031 -0.000279 15 H 0.001603 0.000059 -0.000011 -0.000001 -0.000003 -0.000042 16 H 0.000032 0.000009 0.000007 0.000000 -0.000001 0.000006 17 H -0.000001 -0.000010 0.000001 0.000000 0.000000 0.000011 18 C 0.000000 0.000615 -0.000405 -0.000011 -0.000232 -0.000246 19 H -0.000001 0.000357 0.000173 0.000010 0.000518 -0.000019 20 H 0.000001 -0.000017 0.000002 0.000000 0.000003 0.000007 21 H -0.000001 -0.000031 0.000025 0.000001 0.000011 0.000004 22 H 0.000093 0.000166 0.004954 -0.000227 -0.000095 0.000284 23 C 0.000058 0.000629 -0.000017 -0.000032 0.000364 0.000130 24 H -0.000001 -0.000011 0.000000 0.000001 0.000010 -0.000222 25 H -0.000003 -0.000240 0.000003 0.000012 0.000543 -0.000091 26 H -0.000011 -0.000408 0.000002 0.000026 0.000176 0.004923 27 C 0.001494 -0.000104 -0.000011 0.000017 0.000056 -0.002428 28 H 0.000034 0.000005 0.000000 0.000000 -0.000001 -0.000122 29 H 0.000835 -0.000073 0.000002 0.000008 -0.000003 0.003229 30 H 0.001539 0.000000 0.000001 -0.000001 -0.000001 0.000088 31 H -0.000040 -0.000246 0.000007 0.000004 -0.000020 0.000288 13 14 15 16 17 18 1 C -0.036880 -0.006911 -0.000052 0.000040 0.002563 -0.005848 2 N 0.337045 -0.058342 0.000427 0.004279 -0.004934 -0.066815 3 C -0.036804 -0.001135 0.000173 -0.000006 -0.000011 0.003755 4 C -0.006937 0.001583 0.001519 -0.000104 -0.000007 -0.000103 5 H 0.000041 0.000019 0.000035 0.000001 -0.000002 0.000005 6 H 0.002557 -0.001044 0.000824 0.000094 0.000019 -0.000074 7 H -0.000045 -0.000853 0.001603 0.000032 -0.000001 0.000000 8 C -0.005725 -0.000127 0.000059 0.000009 -0.000010 0.000615 9 H 0.001204 -0.000050 -0.000011 0.000007 0.000001 -0.000405 10 H 0.000001 0.000013 -0.000001 0.000000 0.000000 -0.000011 11 H 0.000080 0.000031 -0.000003 -0.000001 0.000000 -0.000232 12 H 0.005540 -0.000279 -0.000042 0.000006 0.000011 -0.000246 13 C 4.744905 0.359406 -0.027648 -0.024476 -0.030958 0.380708 14 C 0.359406 5.191272 0.366251 0.352545 0.370879 -0.077022 15 H -0.027648 0.366251 0.567630 -0.027553 -0.031960 0.005256 16 H -0.024476 0.352545 -0.027553 0.592630 -0.031816 0.000369 17 H -0.030958 0.370879 -0.031960 -0.031816 0.579454 -0.005760 18 C 0.380708 -0.077022 0.005256 0.000369 -0.005760 5.159094 19 H -0.027448 0.005795 -0.000193 -0.000102 -0.000028 0.363878 20 H -0.030707 -0.005963 -0.000048 -0.000023 0.003817 0.370952 21 H -0.028594 0.002321 -0.000043 0.001169 0.000001 0.351403 22 H 0.384976 -0.051427 -0.003671 -0.002758 0.005481 -0.045135 23 C 0.003729 -0.000107 0.000000 0.000005 -0.000072 0.000631 24 H -0.000129 0.000017 -0.000001 0.000000 0.000008 -0.000032 25 H -0.000155 0.000057 -0.000001 -0.000001 -0.000003 0.000359 26 H -0.000027 -0.000011 0.000001 0.000000 0.000002 -0.000017 27 C -0.001074 0.001581 -0.000839 0.000018 -0.001062 -0.000124 28 H -0.000008 -0.000103 0.000032 0.000001 0.000093 0.000009 29 H -0.000011 -0.000006 -0.000001 -0.000002 0.000019 -0.000010 30 H 0.000167 0.001513 0.001580 0.000035 0.000852 0.000059 31 H -0.002422 -0.002468 0.000091 -0.000118 0.003180 0.000136 19 20 21 22 23 24 1 C 0.000083 0.001162 0.000006 0.005555 0.380794 -0.028557 2 N 0.004129 -0.004935 0.004857 -0.050870 -0.067097 0.004875 3 C -0.000160 -0.000027 -0.000129 -0.002382 -0.005694 0.000000 4 C 0.000056 -0.000011 0.000017 -0.002480 -0.000126 0.000013 5 H -0.000001 0.000000 0.000000 -0.000118 0.000009 0.000000 6 H -0.000003 0.000002 0.000008 0.003215 -0.000010 0.000000 7 H -0.000001 0.000001 -0.000001 0.000093 0.000058 -0.000001 8 C 0.000357 -0.000017 -0.000031 0.000166 0.000629 -0.000011 9 H 0.000173 0.000002 0.000025 0.004954 -0.000017 0.000000 10 H 0.000010 0.000000 0.000001 -0.000227 -0.000032 0.000001 11 H 0.000518 0.000003 0.000011 -0.000095 0.000364 0.000010 12 H -0.000019 0.000007 0.000004 0.000284 0.000130 -0.000222 13 C -0.027448 -0.030707 -0.028594 0.384976 0.003729 -0.000129 14 C 0.005795 -0.005963 0.002321 -0.051427 -0.000107 0.000017 15 H -0.000193 -0.000048 -0.000043 -0.003671 0.000000 -0.000001 16 H -0.000102 -0.000023 0.001169 -0.002758 0.000005 0.000000 17 H -0.000028 0.003817 0.000001 0.005481 -0.000072 0.000008 18 C 0.363878 0.370952 0.351403 -0.045135 0.000631 -0.000032 19 H 0.566438 -0.030578 -0.026036 -0.004205 -0.000242 0.000012 20 H -0.030578 0.579184 -0.032025 0.005512 -0.000402 0.000026 21 H -0.026036 -0.032025 0.597947 -0.003335 -0.000011 0.000001 22 H -0.004205 0.005512 -0.003335 0.628680 -0.000246 0.000004 23 C -0.000242 -0.000402 -0.000011 -0.000246 5.159155 0.351270 24 H 0.000012 0.000026 0.000001 0.000004 0.351270 0.598152 25 H 0.000541 0.000169 0.000010 -0.000020 0.363893 -0.026022 26 H 0.000003 0.000002 0.000000 0.000007 0.370970 -0.032031 27 C 0.000032 -0.000052 0.000013 -0.000282 -0.076978 0.002316 28 H -0.000001 0.000007 0.000000 0.000006 0.000335 0.001177 29 H 0.000000 0.000001 0.000000 0.000011 -0.005704 0.000004 30 H -0.000003 -0.000011 -0.000001 -0.000040 0.005259 -0.000045 31 H -0.000095 0.005009 -0.000226 0.000289 -0.045290 -0.003349 25 26 27 28 29 30 1 C -0.027501 -0.030726 0.359428 -0.024518 -0.030936 -0.027638 2 N 0.004140 -0.004899 -0.058122 0.004268 -0.004973 0.000452 3 C 0.000070 0.001200 -0.006982 0.000042 0.002541 -0.000041 4 C 0.000032 -0.000049 0.001587 0.000017 -0.001029 -0.000818 5 H -0.000001 0.000007 -0.000101 0.000001 0.000091 0.000031 6 H 0.000000 0.000001 -0.000007 -0.000002 0.000019 -0.000002 7 H -0.000003 -0.000011 0.001494 0.000034 0.000835 0.001539 8 C -0.000240 -0.000408 -0.000104 0.000005 -0.000073 0.000000 9 H 0.000003 0.000002 -0.000011 0.000000 0.000002 0.000001 10 H 0.000012 0.000026 0.000017 0.000000 0.000008 -0.000001 11 H 0.000543 0.000176 0.000056 -0.000001 -0.000003 -0.000001 12 H -0.000091 0.004923 -0.002428 -0.000122 0.003229 0.000088 13 C -0.000155 -0.000027 -0.001074 -0.000008 -0.000011 0.000167 14 C 0.000057 -0.000011 0.001581 -0.000103 -0.000006 0.001513 15 H -0.000001 0.000001 -0.000839 0.000032 -0.000001 0.001580 16 H -0.000001 0.000000 0.000018 0.000001 -0.000002 0.000035 17 H -0.000003 0.000002 -0.001062 0.000093 0.000019 0.000852 18 C 0.000359 -0.000017 -0.000124 0.000009 -0.000010 0.000059 19 H 0.000541 0.000003 0.000032 -0.000001 0.000000 -0.000003 20 H 0.000169 0.000002 -0.000052 0.000007 0.000001 -0.000011 21 H 0.000010 0.000000 0.000013 0.000000 0.000000 -0.000001 22 H -0.000020 0.000007 -0.000282 0.000006 0.000011 -0.000040 23 C 0.363893 0.370970 -0.076978 0.000335 -0.005704 0.005259 24 H -0.026022 -0.032031 0.002316 0.001177 0.000004 -0.000045 25 H 0.566433 -0.030550 0.005796 -0.000099 -0.000031 -0.000193 26 H -0.030550 0.579258 -0.005924 -0.000024 0.003784 -0.000048 27 C 0.005796 -0.005924 5.191107 0.352632 0.370853 0.366236 28 H -0.000099 -0.000024 0.352632 0.592596 -0.031829 -0.027600 29 H -0.000031 0.003784 0.370853 -0.031829 0.579386 -0.031922 30 H -0.000193 -0.000048 0.366236 -0.027600 -0.031922 0.567788 31 H -0.004202 0.005521 -0.051401 -0.002720 0.005481 -0.003742 31 1 C 0.385031 2 N -0.050883 3 C 0.005549 4 C -0.000280 5 H 0.000006 6 H 0.000011 7 H -0.000040 8 C -0.000246 9 H 0.000007 10 H 0.000004 11 H -0.000020 12 H 0.000288 13 C -0.002422 14 C -0.002468 15 H 0.000091 16 H -0.000118 17 H 0.003180 18 C 0.000136 19 H -0.000095 20 H 0.005009 21 H -0.000226 22 H 0.000289 23 C -0.045290 24 H -0.003349 25 H -0.004202 26 H 0.005521 27 C -0.051401 28 H -0.002720 29 H 0.005481 30 H -0.003742 31 H 0.628841 Mulliken charges: 1 1 C 0.039896 2 N -0.378397 3 C 0.039978 4 C -0.447696 5 H 0.135834 6 H 0.140349 7 H 0.146492 8 C -0.435115 9 H 0.138876 10 H 0.132455 11 H 0.147001 12 H 0.128070 13 C 0.039689 14 C -0.447435 15 H 0.146586 16 H 0.135719 17 H 0.140242 18 C -0.435396 19 H 0.147087 20 H 0.138941 21 H 0.132637 22 H 0.128057 23 C -0.435205 24 H 0.132514 25 H 0.147056 26 H 0.138843 27 C -0.447678 28 H 0.135770 29 H 0.140264 30 H 0.146504 31 H 0.128060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.167956 2 N -0.378397 3 C 0.168049 4 C -0.025021 8 C -0.016784 13 C 0.167746 14 C -0.024888 18 C -0.016731 23 C -0.016791 27 C -0.025139 Electronic spatial extent (au): = 1722.5666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0022 Z= 0.3084 Tot= 0.3084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3095 YY= -66.3101 ZZ= -68.9729 XY= -0.0030 XZ= -0.0080 YZ= 0.0142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8880 YY= 0.8874 ZZ= -1.7754 XY= -0.0030 XZ= -0.0080 YZ= 0.0142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5119 YYY= -3.4198 ZZZ= -1.5945 XYY= -0.5040 XXY= 3.4019 XXZ= 0.1558 XZZ= -0.0085 YZZ= 0.0036 YYZ= 0.1145 XYZ= -0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.6177 YYYY= -889.2997 ZZZZ= -595.1751 XXXY= 0.0189 XXXZ= -1.2309 YYYX= -0.0383 YYYZ= 0.4669 ZZZX= -0.0312 ZZZY= -0.0320 XXYY= -296.6654 XXZZ= -257.9859 YYZZ= -257.7684 XXYZ= -0.2748 YYXZ= 1.1770 ZZXY= -0.0193 N-N= 6.178787684649D+02 E-N=-2.184343158598D+03 KE= 4.061915498828D+02 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C9H21N1\BESSELMAN\22-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H21N triisopropyl amine\\0,1\C,-0.296677084,-0.1662264456,0.0981989126\N,0.1427233293,0 .3048375527,1.4155289028\C,1.3381361246,-0.2986453309,2.0133962646\C,1 .0674697405,-1.3593706506,3.1029047702\H,2.0091631901,-1.803950989,3.4 478725616\H,0.5755646099,-0.9195954386,3.9787019452\H,0.4304602498,-2. 1658559047,2.7263404218\C,2.309449921,0.7770290032,2.5357173888\H,1.87 24239311,1.3461990126,3.3652311048\H,3.236757153,0.3217978908,2.904783 7728\H,2.5606098402,1.4838596064,1.7386122589\H,1.8541293762,-0.812109 8415,1.1937600635\C,-0.8446349529,0.9313135065,2.3005315041\C,-2.09768 66206,0.0784679605,2.5980728463\H,-1.8273275586,-0.8966117325,3.015016 2953\H,-2.7466715961,0.5888206791,3.3204315319\H,-2.6908677531,-0.0924 697742,1.6920441832\C,-1.2505148203,2.3277562009,1.7921984415\H,-0.364 7555422,2.9555148557,1.6532646933\H,-1.7765908609,2.2703369805,0.83143 36956\H,-1.9231156048,2.822879039,2.5033950997\H,-0.3316206402,1.08560 4676,3.256906748\C,0.6543780948,0.3104550303,-1.0158607855\H,0.2711748 25,0.0290650655,-2.0044614574\H,0.7666545497,1.398648026,-0.9807997805 \H,1.6515371053,-0.1348054517,-0.9133962362\C,-0.5406367588,-1.6874595 205,-0.0110474048\H,-0.9284536701,-1.9435144249,-1.0048028257\H,0.3867 391764,-2.2549022067,0.131776818\H,-1.265646734,-2.02991913,0.73384431 62\H,-1.2603531456,0.3222804148,-0.0864371249\\Version=EM64L-G09RevD.0 1\State=1-A\HF=-410.3512868\RMSD=4.201e-09\RMSF=1.022e-05\Dipole=-0.05 31479,-0.1021598,0.0382311\Quadrupole=0.2825704,-0.745877,0.4633067,-0 .7310923,0.2707076,0.5231981\PG=C01 [X(C9H21N1)]\\@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 2 hours 15 minutes 54.5 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:25:11 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" ------------------------- C9H21N triisopropyl amine ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.296677084,-0.1662264456,0.0981989126 N,0,0.1427233293,0.3048375527,1.4155289028 C,0,1.3381361246,-0.2986453309,2.0133962646 C,0,1.0674697405,-1.3593706506,3.1029047702 H,0,2.0091631901,-1.803950989,3.4478725616 H,0,0.5755646099,-0.9195954386,3.9787019452 H,0,0.4304602498,-2.1658559047,2.7263404218 C,0,2.309449921,0.7770290032,2.5357173888 H,0,1.8724239311,1.3461990126,3.3652311048 H,0,3.236757153,0.3217978908,2.9047837728 H,0,2.5606098402,1.4838596064,1.7386122589 H,0,1.8541293762,-0.8121098415,1.1937600635 C,0,-0.8446349529,0.9313135065,2.3005315041 C,0,-2.0976866206,0.0784679605,2.5980728463 H,0,-1.8273275586,-0.8966117325,3.0150162953 H,0,-2.7466715961,0.5888206791,3.3204315319 H,0,-2.6908677531,-0.0924697742,1.6920441832 C,0,-1.2505148203,2.3277562009,1.7921984415 H,0,-0.3647555422,2.9555148557,1.6532646933 H,0,-1.7765908609,2.2703369805,0.8314336956 H,0,-1.9231156048,2.822879039,2.5033950997 H,0,-0.3316206402,1.085604676,3.256906748 C,0,0.6543780948,0.3104550303,-1.0158607855 H,0,0.271174825,0.0290650655,-2.0044614574 H,0,0.7666545497,1.398648026,-0.9807997805 H,0,1.6515371053,-0.1348054517,-0.9133962362 C,0,-0.5406367588,-1.6874595205,-0.0110474048 H,0,-0.9284536701,-1.9435144249,-1.0048028257 H,0,0.3867391764,-2.2549022067,0.131776818 H,0,-1.265646734,-2.02991913,0.7338443162 H,0,-1.2603531456,0.3222804148,-0.0864371249 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4664 calculate D2E/DX2 analytically ! ! R2 R(1,23) 1.5404 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.5445 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4665 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4665 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5445 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5406 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.097 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0965 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0968 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.097 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0946 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5447 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.5405 calculate D2E/DX2 analytically ! ! R18 R(13,22) 1.0962 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.097 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0963 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0969 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.097 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.097 calculate D2E/DX2 analytically ! ! R26 R(23,25) 1.0945 calculate D2E/DX2 analytically ! ! R27 R(23,26) 1.0969 calculate D2E/DX2 analytically ! ! R28 R(27,28) 1.097 calculate D2E/DX2 analytically ! ! R29 R(27,29) 1.0965 calculate D2E/DX2 analytically ! ! R30 R(27,30) 1.0944 calculate D2E/DX2 analytically ! ! A1 A(2,1,23) 111.4256 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 115.2938 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 105.7597 calculate D2E/DX2 analytically ! ! A4 A(23,1,27) 110.5575 calculate D2E/DX2 analytically ! ! A5 A(23,1,31) 106.4439 calculate D2E/DX2 analytically ! ! A6 A(27,1,31) 106.7487 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.5743 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 118.5302 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 118.5931 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.2997 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 111.3973 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 105.7606 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 110.5398 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 106.7526 calculate D2E/DX2 analytically ! ! A15 A(8,3,12) 106.4858 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.4702 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 111.5054 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 111.4287 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.2451 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 108.0091 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 108.0119 calculate D2E/DX2 analytically ! ! A22 A(3,8,9) 111.5631 calculate D2E/DX2 analytically ! ! A23 A(3,8,10) 110.9336 calculate D2E/DX2 analytically ! ! A24 A(3,8,11) 110.4055 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 107.3208 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 107.8834 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 108.6039 calculate D2E/DX2 analytically ! ! A28 A(2,13,14) 115.2491 calculate D2E/DX2 analytically ! ! A29 A(2,13,18) 111.4382 calculate D2E/DX2 analytically ! ! A30 A(2,13,22) 105.7563 calculate D2E/DX2 analytically ! ! A31 A(14,13,18) 110.5067 calculate D2E/DX2 analytically ! ! A32 A(14,13,22) 106.816 calculate D2E/DX2 analytically ! ! A33 A(18,13,22) 106.4753 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 111.402 calculate D2E/DX2 analytically ! ! A35 A(13,14,16) 110.4803 calculate D2E/DX2 analytically ! ! A36 A(13,14,17) 111.4572 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 108.0458 calculate D2E/DX2 analytically ! ! A38 A(15,14,17) 108.0344 calculate D2E/DX2 analytically ! ! A39 A(16,14,17) 107.2549 calculate D2E/DX2 analytically ! ! A40 A(13,18,19) 110.4004 calculate D2E/DX2 analytically ! ! A41 A(13,18,20) 111.5888 calculate D2E/DX2 analytically ! ! A42 A(13,18,21) 110.9011 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 107.8773 calculate D2E/DX2 analytically ! ! A44 A(19,18,21) 108.6402 calculate D2E/DX2 analytically ! ! A45 A(20,18,21) 107.3036 calculate D2E/DX2 analytically ! ! A46 A(1,23,24) 110.8988 calculate D2E/DX2 analytically ! ! A47 A(1,23,25) 110.3544 calculate D2E/DX2 analytically ! ! A48 A(1,23,26) 111.599 calculate D2E/DX2 analytically ! ! A49 A(24,23,25) 108.6466 calculate D2E/DX2 analytically ! ! A50 A(24,23,26) 107.3156 calculate D2E/DX2 analytically ! ! A51 A(25,23,26) 107.8993 calculate D2E/DX2 analytically ! ! A52 A(1,27,28) 110.4744 calculate D2E/DX2 analytically ! ! A53 A(1,27,29) 111.5232 calculate D2E/DX2 analytically ! ! A54 A(1,27,30) 111.3881 calculate D2E/DX2 analytically ! ! A55 A(28,27,29) 107.228 calculate D2E/DX2 analytically ! ! A56 A(28,27,30) 108.0181 calculate D2E/DX2 analytically ! ! A57 A(29,27,30) 108.0398 calculate D2E/DX2 analytically ! ! D1 D(23,1,2,3) -71.7655 calculate D2E/DX2 analytically ! ! D2 D(23,1,2,13) 131.833 calculate D2E/DX2 analytically ! ! D3 D(27,1,2,3) 55.2947 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,13) -101.1069 calculate D2E/DX2 analytically ! ! D5 D(31,1,2,3) 172.9754 calculate D2E/DX2 analytically ! ! D6 D(31,1,2,13) 16.5739 calculate D2E/DX2 analytically ! ! D7 D(2,1,23,24) -175.0142 calculate D2E/DX2 analytically ! ! D8 D(2,1,23,25) -54.57 calculate D2E/DX2 analytically ! ! D9 D(2,1,23,26) 65.3934 calculate D2E/DX2 analytically ! ! D10 D(27,1,23,24) 55.3906 calculate D2E/DX2 analytically ! ! D11 D(27,1,23,25) 175.8348 calculate D2E/DX2 analytically ! ! D12 D(27,1,23,26) -64.2018 calculate D2E/DX2 analytically ! ! D13 D(31,1,23,24) -60.1778 calculate D2E/DX2 analytically ! ! D14 D(31,1,23,25) 60.2664 calculate D2E/DX2 analytically ! ! D15 D(31,1,23,26) -179.7702 calculate D2E/DX2 analytically ! ! D16 D(2,1,27,28) 176.2632 calculate D2E/DX2 analytically ! ! D17 D(2,1,27,29) -64.5869 calculate D2E/DX2 analytically ! ! D18 D(2,1,27,30) 56.2083 calculate D2E/DX2 analytically ! ! D19 D(23,1,27,28) -56.239 calculate D2E/DX2 analytically ! ! D20 D(23,1,27,29) 62.9108 calculate D2E/DX2 analytically ! ! D21 D(23,1,27,30) -176.294 calculate D2E/DX2 analytically ! ! D22 D(31,1,27,28) 59.1387 calculate D2E/DX2 analytically ! ! D23 D(31,1,27,29) 178.2885 calculate D2E/DX2 analytically ! ! D24 D(31,1,27,30) -60.9163 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -101.3441 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,8) 131.6406 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,12) 16.3455 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,4) 55.0425 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,8) -71.9729 calculate D2E/DX2 analytically ! ! D30 D(13,2,3,12) 172.7321 calculate D2E/DX2 analytically ! ! D31 D(1,2,13,14) 55.4086 calculate D2E/DX2 analytically ! ! D32 D(1,2,13,18) -71.5541 calculate D2E/DX2 analytically ! ! D33 D(1,2,13,22) 173.1453 calculate D2E/DX2 analytically ! ! D34 D(3,2,13,14) -100.9884 calculate D2E/DX2 analytically ! ! D35 D(3,2,13,18) 132.0489 calculate D2E/DX2 analytically ! ! D36 D(3,2,13,22) 16.7483 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 176.3158 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,6) -64.5272 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,7) 56.2483 calculate D2E/DX2 analytically ! ! D40 D(8,3,4,5) -56.2364 calculate D2E/DX2 analytically ! ! D41 D(8,3,4,6) 62.9206 calculate D2E/DX2 analytically ! ! D42 D(8,3,4,7) -176.3039 calculate D2E/DX2 analytically ! ! D43 D(12,3,4,5) 59.184 calculate D2E/DX2 analytically ! ! D44 D(12,3,4,6) 178.3411 calculate D2E/DX2 analytically ! ! D45 D(12,3,4,7) -60.8835 calculate D2E/DX2 analytically ! ! D46 D(2,3,8,9) 65.1354 calculate D2E/DX2 analytically ! ! D47 D(2,3,8,10) -175.266 calculate D2E/DX2 analytically ! ! D48 D(2,3,8,11) -54.8188 calculate D2E/DX2 analytically ! ! D49 D(4,3,8,9) -64.4303 calculate D2E/DX2 analytically ! ! D50 D(4,3,8,10) 55.1683 calculate D2E/DX2 analytically ! ! D51 D(4,3,8,11) 175.6155 calculate D2E/DX2 analytically ! ! D52 D(12,3,8,9) 179.9823 calculate D2E/DX2 analytically ! ! D53 D(12,3,8,10) -60.4191 calculate D2E/DX2 analytically ! ! D54 D(12,3,8,11) 60.0281 calculate D2E/DX2 analytically ! ! D55 D(2,13,14,15) 55.8529 calculate D2E/DX2 analytically ! ! D56 D(2,13,14,16) 175.9558 calculate D2E/DX2 analytically ! ! D57 D(2,13,14,17) -64.8995 calculate D2E/DX2 analytically ! ! D58 D(18,13,14,15) -176.714 calculate D2E/DX2 analytically ! ! D59 D(18,13,14,16) -56.6111 calculate D2E/DX2 analytically ! ! D60 D(18,13,14,17) 62.5336 calculate D2E/DX2 analytically ! ! D61 D(22,13,14,15) -61.2876 calculate D2E/DX2 analytically ! ! D62 D(22,13,14,16) 58.8153 calculate D2E/DX2 analytically ! ! D63 D(22,13,14,17) 177.96 calculate D2E/DX2 analytically ! ! D64 D(2,13,18,19) -54.7226 calculate D2E/DX2 analytically ! ! D65 D(2,13,18,20) 65.2373 calculate D2E/DX2 analytically ! ! D66 D(2,13,18,21) -175.1906 calculate D2E/DX2 analytically ! ! D67 D(14,13,18,19) 175.7737 calculate D2E/DX2 analytically ! ! D68 D(14,13,18,20) -64.2664 calculate D2E/DX2 analytically ! ! D69 D(14,13,18,21) 55.3057 calculate D2E/DX2 analytically ! ! D70 D(22,13,18,19) 60.134 calculate D2E/DX2 analytically ! ! D71 D(22,13,18,20) -179.906 calculate D2E/DX2 analytically ! ! D72 D(22,13,18,21) -60.3339 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296677 -0.166226 0.098199 2 7 0 0.142723 0.304838 1.415529 3 6 0 1.338136 -0.298645 2.013396 4 6 0 1.067470 -1.359371 3.102905 5 1 0 2.009163 -1.803951 3.447873 6 1 0 0.575565 -0.919595 3.978702 7 1 0 0.430460 -2.165856 2.726340 8 6 0 2.309450 0.777029 2.535717 9 1 0 1.872424 1.346199 3.365231 10 1 0 3.236757 0.321798 2.904784 11 1 0 2.560610 1.483860 1.738612 12 1 0 1.854129 -0.812110 1.193760 13 6 0 -0.844635 0.931314 2.300532 14 6 0 -2.097687 0.078468 2.598073 15 1 0 -1.827328 -0.896612 3.015016 16 1 0 -2.746672 0.588821 3.320432 17 1 0 -2.690868 -0.092470 1.692044 18 6 0 -1.250515 2.327756 1.792198 19 1 0 -0.364756 2.955515 1.653265 20 1 0 -1.776591 2.270337 0.831434 21 1 0 -1.923116 2.822879 2.503395 22 1 0 -0.331621 1.085605 3.256907 23 6 0 0.654378 0.310455 -1.015861 24 1 0 0.271175 0.029065 -2.004461 25 1 0 0.766655 1.398648 -0.980800 26 1 0 1.651537 -0.134805 -0.913396 27 6 0 -0.540637 -1.687460 -0.011047 28 1 0 -0.928454 -1.943514 -1.004803 29 1 0 0.386739 -2.254902 0.131777 30 1 0 -1.265647 -2.029919 0.733844 31 1 0 -1.260353 0.322280 -0.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.466401 0.000000 3 C 2.521533 1.466509 0.000000 4 C 3.508952 2.544009 1.544483 0.000000 5 H 4.383988 3.472896 2.184936 1.097015 0.000000 6 H 4.048046 2.873403 2.197617 1.096537 1.766089 7 H 3.381475 2.811645 2.195140 1.094532 1.773101 8 C 3.690952 2.484450 1.540566 2.535433 2.753844 9 H 4.203086 2.806713 2.195093 2.834938 3.154199 10 H 4.538749 3.433834 2.187300 2.751615 2.514108 11 H 3.684811 2.709364 2.178824 3.489229 3.746380 12 H 2.498677 2.055642 1.096220 2.136156 2.467551 13 C 2.520936 1.466485 2.521851 3.089851 4.116094 14 C 3.090773 2.543441 3.505558 3.512898 4.596942 15 H 3.374045 2.807658 3.373569 2.932869 3.966017 16 H 4.117688 3.472449 4.379679 4.288408 5.325370 17 H 2.877140 2.874639 4.047054 4.209592 5.301169 18 C 3.162181 2.484993 3.694324 4.548176 5.517043 19 H 3.488285 2.709270 3.690406 4.771893 5.613254 20 H 2.943573 2.808580 4.206926 5.140335 6.146341 21 H 4.167136 3.433901 4.540900 5.176314 6.145113 22 H 3.397902 2.055547 2.500111 2.821183 3.723610 23 C 1.540409 2.484648 3.164637 4.463540 5.121628 24 H 2.186727 3.433494 4.170010 5.352292 6.009035 25 H 2.178014 2.707047 3.488926 4.936983 5.604784 26 H 2.195416 2.809572 2.948080 4.239265 4.683440 27 C 1.544539 2.543885 3.091434 3.519992 4.298741 28 H 2.185065 3.472825 4.117347 4.604150 5.336234 29 H 2.197897 2.873992 2.876211 3.176944 3.719154 30 H 2.194606 2.810567 3.378498 3.391978 4.259271 31 H 1.096084 2.055439 3.398087 4.291691 5.263263 6 7 8 9 10 6 H 0.000000 7 H 1.772746 0.000000 8 C 2.822605 3.496786 0.000000 9 H 2.681793 3.849931 1.096831 0.000000 10 H 3.126708 3.754406 1.096970 1.767149 0.000000 11 H 3.838620 4.339766 1.094563 1.771564 1.779752 12 H 3.066298 2.491639 2.129208 3.061686 2.474875 13 C 2.873863 3.376335 3.166602 2.947562 4.170658 14 C 3.169943 3.383041 4.462592 4.237623 5.348792 15 H 2.589036 2.606131 4.488177 4.340623 5.209763 16 H 3.707545 4.246805 5.120114 4.680991 6.003789 17 H 4.072164 3.887337 5.144997 5.068822 6.064577 18 C 4.319798 4.887827 3.953596 3.631891 5.039576 19 H 4.616096 5.292665 3.560323 3.244333 4.633968 20 H 5.060988 5.304861 4.672289 4.537562 5.764481 21 H 4.735615 5.520553 4.701187 4.162867 5.748113 22 H 2.316204 3.381459 2.755102 2.222039 3.666158 23 C 5.144404 4.492919 3.945968 4.663729 4.694706 24 H 6.065546 5.217618 5.032618 5.756078 5.742914 25 H 5.477903 5.153795 3.890054 4.484803 4.728506 26 H 5.070132 4.343257 3.627765 4.533080 4.159316 27 C 4.213505 2.943669 4.547825 5.140545 5.177634 28 H 5.305262 3.977124 5.515493 6.145269 6.145363 29 H 4.076461 2.596459 4.320689 5.062649 4.738307 30 H 3.892554 2.620171 4.889481 5.307528 5.524056 31 H 4.630141 4.118421 4.452638 4.772496 5.401056 11 12 13 14 15 11 H 0.000000 12 H 2.463220 0.000000 13 C 3.495247 3.398205 0.000000 14 C 4.941004 4.287432 1.544673 0.000000 15 H 5.152654 4.108192 2.194877 1.094402 0.000000 16 H 5.609856 5.258584 2.185232 1.097016 1.773410 17 H 5.483156 4.628517 2.197035 1.096345 1.772738 18 C 3.903806 4.455974 1.540517 2.535041 3.496362 19 H 3.275792 4.396543 2.178676 3.488999 4.339627 20 H 4.500314 4.776493 2.195398 2.833444 3.847099 21 H 4.741483 5.403320 2.186846 2.751587 3.755735 22 H 3.290718 3.554630 1.096195 2.137142 2.494961 23 C 3.549327 2.753539 3.692013 4.548428 4.885063 24 H 4.622612 3.666325 4.537846 5.176608 5.518673 25 H 3.258947 3.286147 3.685348 4.770289 5.288053 26 H 3.237227 2.222587 4.206758 5.141262 5.302384 27 C 4.768260 2.820054 3.506249 3.514315 3.382022 28 H 5.607743 3.722435 4.381426 4.293743 4.250050 29 H 4.613672 2.315749 4.046202 4.207090 3.880736 30 H 5.291166 3.380471 3.376486 2.934780 2.608374 31 H 4.390880 3.553273 2.498272 2.822617 3.380262 16 17 18 19 20 16 H 0.000000 17 H 1.766045 0.000000 18 C 2.756425 2.818180 0.000000 19 H 3.748895 3.834386 1.094510 0.000000 20 H 3.156527 2.675707 1.096869 1.771484 0.000000 21 H 2.517302 3.122017 1.096968 1.780112 1.766983 22 H 2.466435 3.066382 2.129009 2.463601 3.061772 23 C 5.517976 4.322704 3.947571 3.893482 3.628119 24 H 6.146154 4.738420 4.691924 4.727312 4.154389 25 H 5.612475 4.617574 3.552708 3.262241 3.242241 26 H 6.147615 5.064246 4.669728 4.494804 4.536651 27 C 4.598564 3.173012 4.458428 4.935391 4.231018 28 H 5.331631 3.715569 5.115730 5.602104 4.674146 29 H 5.298353 4.072126 5.141824 5.479792 5.064317 30 H 3.967577 2.589037 4.484381 5.148931 4.331604 31 H 3.726519 2.319781 2.747963 3.280637 2.214478 21 22 23 24 25 21 H 0.000000 22 H 2.473612 0.000000 23 C 5.033976 4.453043 0.000000 24 H 5.739432 5.400151 1.096976 0.000000 25 H 4.626328 4.388891 1.094532 1.780208 0.000000 26 H 5.761988 4.776373 1.096851 1.767110 1.771734 27 C 5.345729 4.291048 2.535621 2.753034 3.489053 28 H 6.001276 5.262503 2.754243 2.515849 3.747535 29 H 6.061672 4.630493 2.823076 3.129437 3.838045 30 H 5.207036 4.116399 3.496472 3.754937 4.338816 31 H 3.660530 3.552908 2.128418 2.471916 2.463171 26 27 28 29 30 26 H 0.000000 27 C 2.833830 0.000000 28 H 3.152164 1.097049 0.000000 29 H 2.680841 1.096547 1.765930 0.000000 30 H 3.849002 1.094432 1.773149 1.772987 0.000000 31 H 3.061355 2.136055 2.467261 3.066333 2.491131 31 31 H 0.000000 Stoichiometry C9H21N Framework group C1[X(C9H21N)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916778 1.130262 -0.049066 2 7 0 -0.000679 0.000457 -0.228360 3 6 0 -1.438195 0.229022 -0.049604 4 6 0 -2.017530 -0.238116 1.303754 5 1 0 -3.078919 0.028689 1.379324 6 1 0 -1.947072 -1.326514 1.416982 7 1 0 -1.491625 0.224409 2.144881 8 6 0 -2.250685 -0.361059 -1.217940 9 1 0 -2.171449 -1.454483 -1.252343 10 1 0 -3.314863 -0.113659 -1.119637 11 1 0 -1.887426 0.032466 -2.172533 12 1 0 -1.574603 1.315838 -0.093458 13 6 0 0.520583 -1.359338 -0.055666 14 6 0 1.205695 -1.634991 1.301040 15 1 0 0.537966 -1.410413 2.138547 16 1 0 1.500795 -2.688987 1.374879 17 1 0 2.114547 -1.033659 1.420876 18 6 0 1.447500 -1.759040 -1.219391 19 1 0 0.933081 -1.633526 -2.177292 20 1 0 2.355468 -1.144045 -1.241675 21 1 0 1.764186 -2.805133 -1.125910 22 1 0 -0.351201 -2.021583 -0.111049 23 6 0 0.804808 2.135853 -1.210578 24 1 0 1.554872 2.930468 -1.113898 25 1 0 0.953869 1.628638 -2.168969 26 1 0 -0.180215 2.617796 -1.233844 27 6 0 0.810981 1.857077 1.309664 28 1 0 1.573525 2.642138 1.385305 29 1 0 -0.165744 2.340115 1.432539 30 1 0 0.954073 1.164549 2.144956 31 1 0 1.925880 0.705684 -0.102435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1634242 1.1622886 0.9333763 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A symmetry. There are 192 symmetry adapted basis functions of A symmetry. 192 basis functions, 364 primitive gaussians, 192 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 617.8787684649 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 192 RedAO= T EigKep= 3.88D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Initial guess from the checkpoint file: "/scratch/webmo-13362/379139/Gau-17168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=175380022. 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) = -410.351286794 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 192 NBasis= 192 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 192 NOA= 41 NOB= 41 NVA= 151 NVB= 151 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=175256086. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.45D-15 1.04D-09 XBig12= 6.45D+01 1.93D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.45D-15 1.04D-09 XBig12= 2.99D+00 2.50D-01. 93 vectors produced by pass 2 Test12= 6.45D-15 1.04D-09 XBig12= 1.62D-02 3.30D-02. 93 vectors produced by pass 3 Test12= 6.45D-15 1.04D-09 XBig12= 2.05D-05 6.19D-04. 93 vectors produced by pass 4 Test12= 6.45D-15 1.04D-09 XBig12= 1.49D-08 1.77D-05. 29 vectors produced by pass 5 Test12= 6.45D-15 1.04D-09 XBig12= 7.82D-12 3.65D-07. 4 vectors produced by pass 6 Test12= 6.45D-15 1.04D-09 XBig12= 4.20D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 498 with 96 vectors. Isotropic polarizability for W= 0.000000 102.85 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30151 -10.20842 -10.20841 -10.20833 -10.16673 Alpha occ. eigenvalues -- -10.16667 -10.16664 -10.16498 -10.16490 -10.16490 Alpha occ. eigenvalues -- -0.90585 -0.77558 -0.77554 -0.71209 -0.68264 Alpha occ. eigenvalues -- -0.67205 -0.67202 -0.59672 -0.59669 -0.51574 Alpha occ. eigenvalues -- -0.47624 -0.47623 -0.42901 -0.42401 -0.42207 Alpha occ. eigenvalues -- -0.42203 -0.39812 -0.39544 -0.39537 -0.37399 Alpha occ. eigenvalues -- -0.37397 -0.37285 -0.35828 -0.35825 -0.35033 Alpha occ. eigenvalues -- -0.33500 -0.32820 -0.32812 -0.30904 -0.30901 Alpha occ. eigenvalues -- -0.18170 Alpha virt. eigenvalues -- 0.07280 0.10063 0.10064 0.12009 0.13452 Alpha virt. eigenvalues -- 0.14232 0.14249 0.14258 0.16255 0.16266 Alpha virt. eigenvalues -- 0.17033 0.17433 0.17460 0.19428 0.20419 Alpha virt. eigenvalues -- 0.20434 0.20815 0.20833 0.21059 0.22631 Alpha virt. eigenvalues -- 0.22766 0.22796 0.24747 0.24767 0.25234 Alpha virt. eigenvalues -- 0.26000 0.26009 0.31241 0.33250 0.33266 Alpha virt. eigenvalues -- 0.47404 0.51185 0.51204 0.51490 0.51519 Alpha virt. eigenvalues -- 0.52469 0.55035 0.55050 0.56276 0.60897 Alpha virt. eigenvalues -- 0.61443 0.61450 0.64508 0.64643 0.64665 Alpha virt. eigenvalues -- 0.72008 0.72707 0.74316 0.74336 0.75620 Alpha virt. eigenvalues -- 0.75654 0.79310 0.79322 0.84281 0.85402 Alpha virt. eigenvalues -- 0.87118 0.87183 0.87963 0.88605 0.89829 Alpha virt. eigenvalues -- 0.90149 0.90173 0.91317 0.91561 0.91596 Alpha virt. eigenvalues -- 0.92719 0.92754 0.94029 0.94328 0.94346 Alpha virt. eigenvalues -- 0.97484 0.97518 0.98324 0.99859 1.00986 Alpha virt. eigenvalues -- 1.00997 1.05762 1.05846 1.08996 1.09620 Alpha virt. eigenvalues -- 1.09647 1.11006 1.24294 1.24308 1.37191 Alpha virt. eigenvalues -- 1.37223 1.43197 1.45443 1.45507 1.49318 Alpha virt. eigenvalues -- 1.56142 1.57730 1.64148 1.69780 1.69800 Alpha virt. eigenvalues -- 1.74909 1.74920 1.79905 1.82790 1.82862 Alpha virt. eigenvalues -- 1.87752 1.87786 1.89373 1.91193 1.95428 Alpha virt. eigenvalues -- 1.95472 1.98516 1.98574 2.04563 2.04578 Alpha virt. eigenvalues -- 2.06996 2.08144 2.10411 2.10480 2.12148 Alpha virt. eigenvalues -- 2.18453 2.18501 2.22534 2.23841 2.23858 Alpha virt. eigenvalues -- 2.26026 2.27290 2.27312 2.27879 2.31164 Alpha virt. eigenvalues -- 2.31182 2.41350 2.43557 2.43586 2.45501 Alpha virt. eigenvalues -- 2.46931 2.50713 2.50756 2.61723 2.61769 Alpha virt. eigenvalues -- 2.70970 2.76795 2.78344 2.78377 2.90511 Alpha virt. eigenvalues -- 2.90550 4.01197 4.19132 4.19153 4.29150 Alpha virt. eigenvalues -- 4.29759 4.29772 4.30917 4.58890 4.58903 Alpha virt. eigenvalues -- 4.59483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.744771 0.336933 -0.036783 -0.001042 -0.000009 -0.000011 2 N 0.336933 6.884375 0.336561 -0.058005 0.004261 -0.004986 3 C -0.036783 0.336561 4.744705 0.359567 -0.024546 -0.030959 4 C -0.001042 -0.058005 0.359567 5.190542 0.352715 0.370906 5 H -0.000009 0.004261 -0.024546 0.352715 0.592483 -0.031806 6 H -0.000011 -0.004986 -0.030959 0.370906 -0.031806 0.579357 7 H 0.000176 0.000477 -0.027570 0.366191 -0.027605 -0.031997 8 C 0.003720 -0.067047 0.380819 -0.076966 0.000327 -0.005692 9 H -0.000026 -0.004942 -0.030715 -0.005896 -0.000022 0.003769 10 H -0.000129 0.004882 -0.028577 0.002294 0.001177 0.000007 11 H -0.000160 0.004089 -0.027433 0.005778 -0.000098 -0.000030 12 H -0.002434 -0.050803 0.384992 -0.051268 -0.002734 0.005484 13 C -0.036880 0.337045 -0.036804 -0.006937 0.000041 0.002557 14 C -0.006911 -0.058342 -0.001135 0.001583 0.000019 -0.001044 15 H -0.000052 0.000427 0.000173 0.001519 0.000035 0.000824 16 H 0.000040 0.004279 -0.000006 -0.000104 0.000001 0.000094 17 H 0.002563 -0.004934 -0.000011 -0.000007 -0.000002 0.000019 18 C -0.005848 -0.066815 0.003755 -0.000103 0.000005 -0.000074 19 H 0.000083 0.004129 -0.000160 0.000056 -0.000001 -0.000003 20 H 0.001162 -0.004935 -0.000027 -0.000011 0.000000 0.000002 21 H 0.000006 0.004857 -0.000129 0.000017 0.000000 0.000008 22 H 0.005555 -0.050870 -0.002382 -0.002480 -0.000118 0.003215 23 C 0.380794 -0.067097 -0.005694 -0.000126 0.000009 -0.000010 24 H -0.028557 0.004875 0.000000 0.000013 0.000000 0.000000 25 H -0.027501 0.004140 0.000070 0.000032 -0.000001 0.000000 26 H -0.030726 -0.004899 0.001200 -0.000049 0.000007 0.000001 27 C 0.359428 -0.058122 -0.006982 0.001587 -0.000101 -0.000007 28 H -0.024518 0.004268 0.000042 0.000017 0.000001 -0.000002 29 H -0.030936 -0.004973 0.002541 -0.001029 0.000091 0.000019 30 H -0.027638 0.000452 -0.000041 -0.000818 0.000031 -0.000002 31 H 0.385031 -0.050883 0.005549 -0.000280 0.000006 0.000011 7 8 9 10 11 12 1 C 0.000176 0.003720 -0.000026 -0.000129 -0.000160 -0.002434 2 N 0.000477 -0.067047 -0.004942 0.004882 0.004089 -0.050803 3 C -0.027570 0.380819 -0.030715 -0.028577 -0.027433 0.384992 4 C 0.366191 -0.076966 -0.005896 0.002294 0.005778 -0.051268 5 H -0.027605 0.000327 -0.000022 0.001177 -0.000098 -0.002734 6 H -0.031997 -0.005692 0.003769 0.000007 -0.000030 0.005484 7 H 0.567881 0.005260 -0.000050 -0.000044 -0.000192 -0.003754 8 C 0.005260 5.159078 0.370959 0.351165 0.363995 -0.045351 9 H -0.000050 0.370959 0.579198 -0.032017 -0.030536 0.005512 10 H -0.000044 0.351165 -0.032017 0.598359 -0.026121 -0.003271 11 H -0.000192 0.363995 -0.030536 -0.026121 0.566484 -0.004213 12 H -0.003754 -0.045351 0.005512 -0.003271 -0.004213 0.628707 13 C -0.000045 -0.005725 0.001204 0.000001 0.000080 0.005540 14 C -0.000853 -0.000127 -0.000050 0.000013 0.000031 -0.000279 15 H 0.001603 0.000059 -0.000011 -0.000001 -0.000003 -0.000042 16 H 0.000032 0.000009 0.000007 0.000000 -0.000001 0.000006 17 H -0.000001 -0.000010 0.000001 0.000000 0.000000 0.000011 18 C 0.000000 0.000615 -0.000405 -0.000011 -0.000232 -0.000246 19 H -0.000001 0.000357 0.000173 0.000010 0.000518 -0.000019 20 H 0.000001 -0.000017 0.000002 0.000000 0.000003 0.000007 21 H -0.000001 -0.000031 0.000025 0.000001 0.000011 0.000004 22 H 0.000093 0.000166 0.004954 -0.000227 -0.000095 0.000284 23 C 0.000058 0.000629 -0.000017 -0.000032 0.000364 0.000130 24 H -0.000001 -0.000011 0.000000 0.000001 0.000010 -0.000222 25 H -0.000003 -0.000240 0.000003 0.000012 0.000543 -0.000091 26 H -0.000011 -0.000408 0.000002 0.000026 0.000176 0.004923 27 C 0.001494 -0.000104 -0.000011 0.000017 0.000056 -0.002428 28 H 0.000034 0.000005 0.000000 0.000000 -0.000001 -0.000122 29 H 0.000835 -0.000073 0.000002 0.000008 -0.000003 0.003229 30 H 0.001539 0.000000 0.000001 -0.000001 -0.000001 0.000088 31 H -0.000040 -0.000246 0.000007 0.000004 -0.000020 0.000288 13 14 15 16 17 18 1 C -0.036880 -0.006911 -0.000052 0.000040 0.002563 -0.005848 2 N 0.337045 -0.058342 0.000427 0.004279 -0.004934 -0.066815 3 C -0.036804 -0.001135 0.000173 -0.000006 -0.000011 0.003755 4 C -0.006937 0.001583 0.001519 -0.000104 -0.000007 -0.000103 5 H 0.000041 0.000019 0.000035 0.000001 -0.000002 0.000005 6 H 0.002557 -0.001044 0.000824 0.000094 0.000019 -0.000074 7 H -0.000045 -0.000853 0.001603 0.000032 -0.000001 0.000000 8 C -0.005725 -0.000127 0.000059 0.000009 -0.000010 0.000615 9 H 0.001204 -0.000050 -0.000011 0.000007 0.000001 -0.000405 10 H 0.000001 0.000013 -0.000001 0.000000 0.000000 -0.000011 11 H 0.000080 0.000031 -0.000003 -0.000001 0.000000 -0.000232 12 H 0.005540 -0.000279 -0.000042 0.000006 0.000011 -0.000246 13 C 4.744905 0.359406 -0.027648 -0.024476 -0.030958 0.380708 14 C 0.359406 5.191272 0.366251 0.352545 0.370879 -0.077022 15 H -0.027648 0.366251 0.567630 -0.027553 -0.031960 0.005256 16 H -0.024476 0.352545 -0.027553 0.592630 -0.031816 0.000369 17 H -0.030958 0.370879 -0.031960 -0.031816 0.579454 -0.005760 18 C 0.380708 -0.077022 0.005256 0.000369 -0.005760 5.159094 19 H -0.027448 0.005795 -0.000193 -0.000102 -0.000028 0.363878 20 H -0.030707 -0.005963 -0.000048 -0.000023 0.003817 0.370952 21 H -0.028594 0.002321 -0.000043 0.001169 0.000001 0.351404 22 H 0.384976 -0.051427 -0.003671 -0.002758 0.005481 -0.045135 23 C 0.003729 -0.000107 0.000000 0.000005 -0.000072 0.000631 24 H -0.000129 0.000017 -0.000001 0.000000 0.000008 -0.000032 25 H -0.000155 0.000057 -0.000001 -0.000001 -0.000003 0.000359 26 H -0.000027 -0.000011 0.000001 0.000000 0.000002 -0.000017 27 C -0.001074 0.001581 -0.000839 0.000018 -0.001062 -0.000124 28 H -0.000008 -0.000103 0.000032 0.000001 0.000093 0.000009 29 H -0.000011 -0.000006 -0.000001 -0.000002 0.000019 -0.000010 30 H 0.000167 0.001513 0.001580 0.000035 0.000852 0.000059 31 H -0.002422 -0.002468 0.000091 -0.000118 0.003180 0.000136 19 20 21 22 23 24 1 C 0.000083 0.001162 0.000006 0.005555 0.380794 -0.028557 2 N 0.004129 -0.004935 0.004857 -0.050870 -0.067097 0.004875 3 C -0.000160 -0.000027 -0.000129 -0.002382 -0.005694 0.000000 4 C 0.000056 -0.000011 0.000017 -0.002480 -0.000126 0.000013 5 H -0.000001 0.000000 0.000000 -0.000118 0.000009 0.000000 6 H -0.000003 0.000002 0.000008 0.003215 -0.000010 0.000000 7 H -0.000001 0.000001 -0.000001 0.000093 0.000058 -0.000001 8 C 0.000357 -0.000017 -0.000031 0.000166 0.000629 -0.000011 9 H 0.000173 0.000002 0.000025 0.004954 -0.000017 0.000000 10 H 0.000010 0.000000 0.000001 -0.000227 -0.000032 0.000001 11 H 0.000518 0.000003 0.000011 -0.000095 0.000364 0.000010 12 H -0.000019 0.000007 0.000004 0.000284 0.000130 -0.000222 13 C -0.027448 -0.030707 -0.028594 0.384976 0.003729 -0.000129 14 C 0.005795 -0.005963 0.002321 -0.051427 -0.000107 0.000017 15 H -0.000193 -0.000048 -0.000043 -0.003671 0.000000 -0.000001 16 H -0.000102 -0.000023 0.001169 -0.002758 0.000005 0.000000 17 H -0.000028 0.003817 0.000001 0.005481 -0.000072 0.000008 18 C 0.363878 0.370952 0.351404 -0.045135 0.000631 -0.000032 19 H 0.566438 -0.030578 -0.026036 -0.004205 -0.000242 0.000012 20 H -0.030578 0.579184 -0.032025 0.005512 -0.000402 0.000026 21 H -0.026036 -0.032025 0.597947 -0.003335 -0.000011 0.000001 22 H -0.004205 0.005512 -0.003335 0.628680 -0.000246 0.000004 23 C -0.000242 -0.000402 -0.000011 -0.000246 5.159155 0.351270 24 H 0.000012 0.000026 0.000001 0.000004 0.351270 0.598152 25 H 0.000541 0.000169 0.000010 -0.000020 0.363893 -0.026022 26 H 0.000003 0.000002 0.000000 0.000007 0.370970 -0.032031 27 C 0.000032 -0.000052 0.000013 -0.000282 -0.076978 0.002316 28 H -0.000001 0.000007 0.000000 0.000006 0.000335 0.001177 29 H 0.000000 0.000001 0.000000 0.000011 -0.005704 0.000004 30 H -0.000003 -0.000011 -0.000001 -0.000040 0.005259 -0.000045 31 H -0.000095 0.005009 -0.000226 0.000289 -0.045290 -0.003349 25 26 27 28 29 30 1 C -0.027501 -0.030726 0.359428 -0.024518 -0.030936 -0.027638 2 N 0.004140 -0.004899 -0.058122 0.004268 -0.004973 0.000452 3 C 0.000070 0.001200 -0.006982 0.000042 0.002541 -0.000041 4 C 0.000032 -0.000049 0.001587 0.000017 -0.001029 -0.000818 5 H -0.000001 0.000007 -0.000101 0.000001 0.000091 0.000031 6 H 0.000000 0.000001 -0.000007 -0.000002 0.000019 -0.000002 7 H -0.000003 -0.000011 0.001494 0.000034 0.000835 0.001539 8 C -0.000240 -0.000408 -0.000104 0.000005 -0.000073 0.000000 9 H 0.000003 0.000002 -0.000011 0.000000 0.000002 0.000001 10 H 0.000012 0.000026 0.000017 0.000000 0.000008 -0.000001 11 H 0.000543 0.000176 0.000056 -0.000001 -0.000003 -0.000001 12 H -0.000091 0.004923 -0.002428 -0.000122 0.003229 0.000088 13 C -0.000155 -0.000027 -0.001074 -0.000008 -0.000011 0.000167 14 C 0.000057 -0.000011 0.001581 -0.000103 -0.000006 0.001513 15 H -0.000001 0.000001 -0.000839 0.000032 -0.000001 0.001580 16 H -0.000001 0.000000 0.000018 0.000001 -0.000002 0.000035 17 H -0.000003 0.000002 -0.001062 0.000093 0.000019 0.000852 18 C 0.000359 -0.000017 -0.000124 0.000009 -0.000010 0.000059 19 H 0.000541 0.000003 0.000032 -0.000001 0.000000 -0.000003 20 H 0.000169 0.000002 -0.000052 0.000007 0.000001 -0.000011 21 H 0.000010 0.000000 0.000013 0.000000 0.000000 -0.000001 22 H -0.000020 0.000007 -0.000282 0.000006 0.000011 -0.000040 23 C 0.363893 0.370970 -0.076978 0.000335 -0.005704 0.005259 24 H -0.026022 -0.032031 0.002316 0.001177 0.000004 -0.000045 25 H 0.566433 -0.030550 0.005796 -0.000099 -0.000031 -0.000193 26 H -0.030550 0.579258 -0.005924 -0.000024 0.003784 -0.000048 27 C 0.005796 -0.005924 5.191107 0.352632 0.370853 0.366236 28 H -0.000099 -0.000024 0.352632 0.592596 -0.031829 -0.027600 29 H -0.000031 0.003784 0.370853 -0.031829 0.579386 -0.031922 30 H -0.000193 -0.000048 0.366236 -0.027600 -0.031922 0.567788 31 H -0.004202 0.005521 -0.051401 -0.002720 0.005481 -0.003742 31 1 C 0.385031 2 N -0.050883 3 C 0.005549 4 C -0.000280 5 H 0.000006 6 H 0.000011 7 H -0.000040 8 C -0.000246 9 H 0.000007 10 H 0.000004 11 H -0.000020 12 H 0.000288 13 C -0.002422 14 C -0.002468 15 H 0.000091 16 H -0.000118 17 H 0.003180 18 C 0.000136 19 H -0.000095 20 H 0.005009 21 H -0.000226 22 H 0.000289 23 C -0.045290 24 H -0.003349 25 H -0.004202 26 H 0.005521 27 C -0.051401 28 H -0.002720 29 H 0.005481 30 H -0.003742 31 H 0.628841 Mulliken charges: 1 1 C 0.039896 2 N -0.378398 3 C 0.039978 4 C -0.447696 5 H 0.135834 6 H 0.140349 7 H 0.146492 8 C -0.435115 9 H 0.138876 10 H 0.132455 11 H 0.147001 12 H 0.128070 13 C 0.039690 14 C -0.447435 15 H 0.146586 16 H 0.135719 17 H 0.140242 18 C -0.435396 19 H 0.147087 20 H 0.138941 21 H 0.132637 22 H 0.128057 23 C -0.435205 24 H 0.132514 25 H 0.147056 26 H 0.138843 27 C -0.447678 28 H 0.135770 29 H 0.140264 30 H 0.146504 31 H 0.128060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.167956 2 N -0.378398 3 C 0.168048 4 C -0.025021 8 C -0.016783 13 C 0.167747 14 C -0.024888 18 C -0.016731 23 C -0.016791 27 C -0.025139 APT charges: 1 1 C 0.431572 2 N -0.741316 3 C 0.432331 4 C 0.000259 5 H -0.038381 6 H -0.019395 7 H -0.019519 8 C 0.031883 9 H -0.020688 10 H -0.041247 11 H -0.019233 12 H -0.058774 13 C 0.432349 14 C -0.000318 15 H -0.019177 16 H -0.038481 17 H -0.019445 18 C 0.031695 19 H -0.019088 20 H -0.020687 21 H -0.040955 22 H -0.058765 23 C 0.031919 24 H -0.041099 25 H -0.019039 26 H -0.020723 27 C 0.000150 28 H -0.038440 29 H -0.019430 30 H -0.019343 31 H -0.058615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.372957 2 N -0.741316 3 C 0.373557 4 C -0.077036 8 C -0.049285 13 C 0.373584 14 C -0.077420 18 C -0.049036 23 C -0.048942 27 C -0.077063 Electronic spatial extent (au): = 1722.5666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.0022 Z= 0.3084 Tot= 0.3084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3095 YY= -66.3101 ZZ= -68.9729 XY= -0.0030 XZ= -0.0080 YZ= 0.0142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8880 YY= 0.8874 ZZ= -1.7754 XY= -0.0030 XZ= -0.0080 YZ= 0.0142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5119 YYY= -3.4198 ZZZ= -1.5945 XYY= -0.5040 XXY= 3.4019 XXZ= 0.1558 XZZ= -0.0085 YZZ= 0.0036 YYZ= 0.1145 XYZ= -0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.6176 YYYY= -889.2997 ZZZZ= -595.1751 XXXY= 0.0189 XXXZ= -1.2309 YYYX= -0.0383 YYYZ= 0.4669 ZZZX= -0.0312 ZZZY= -0.0320 XXYY= -296.6654 XXZZ= -257.9859 YYZZ= -257.7684 XXYZ= -0.2748 YYXZ= 1.1770 ZZXY= -0.0193 N-N= 6.178787684649D+02 E-N=-2.184343159416D+03 KE= 4.061915500255D+02 Exact polarizability: 105.639 -0.007 105.623 0.003 0.003 97.290 Approx polarizability: 143.164 -0.009 143.163 0.005 0.046 131.460 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 --- -19.4235 -13.6639 0.0006 0.0008 0.0008 15.8230 Low frequencies --- 83.3409 86.2790 87.7804 Diagonal vibrational polarizability: 4.1042689 4.0976820 8.4666140 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 -- 83.0988 85.9048 87.6660 Red. masses -- 2.6535 2.7577 2.5835 Frc consts -- 0.0108 0.0120 0.0117 IR Inten -- 0.0488 0.1558 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.01 0.08 0.00 0.00 0.04 2 7 0.00 0.01 -0.08 0.00 0.00 0.12 -0.01 0.00 0.02 3 6 0.00 0.00 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.06 4 6 0.04 0.21 0.02 -0.09 0.03 -0.03 0.04 -0.01 0.07 5 1 0.04 0.22 0.01 -0.11 -0.02 -0.11 0.04 -0.01 0.11 6 1 0.05 0.23 0.19 -0.04 0.03 0.01 0.04 -0.01 0.06 7 1 0.05 0.34 -0.06 -0.16 0.08 -0.02 0.07 -0.02 0.06 8 6 -0.03 -0.23 0.06 0.08 -0.04 -0.05 -0.04 0.00 0.08 9 1 -0.07 -0.23 0.29 0.10 -0.04 -0.02 -0.07 0.00 0.08 10 1 -0.02 -0.18 0.03 0.07 -0.05 -0.14 -0.04 0.03 0.11 11 1 -0.03 -0.43 -0.03 0.15 -0.06 -0.04 -0.06 -0.01 0.07 12 1 -0.03 -0.01 -0.26 -0.01 0.00 -0.04 0.00 0.00 0.06 13 6 -0.01 0.01 -0.05 0.00 0.00 0.04 0.00 0.00 -0.06 14 6 -0.02 0.01 -0.04 0.19 0.01 -0.05 -0.07 -0.10 -0.04 15 1 -0.02 0.02 -0.04 0.30 0.02 0.03 -0.13 -0.18 -0.07 16 1 -0.03 0.01 -0.04 0.20 0.01 -0.08 -0.06 -0.10 -0.11 17 1 -0.01 -0.01 -0.04 0.21 0.01 -0.18 -0.09 -0.09 0.06 18 6 0.00 0.00 -0.04 -0.19 -0.03 -0.10 0.08 0.11 -0.04 19 1 0.00 -0.02 -0.04 -0.36 -0.07 -0.02 0.14 0.20 -0.06 20 1 -0.01 0.01 -0.05 -0.22 0.00 -0.28 0.08 0.12 0.07 21 1 0.01 0.00 -0.02 -0.15 -0.02 -0.13 0.08 0.10 -0.12 22 1 -0.01 0.01 -0.04 -0.02 0.01 0.19 0.01 -0.01 -0.17 23 6 0.06 0.07 0.09 0.08 -0.07 0.01 0.16 -0.11 -0.07 24 1 0.07 0.05 0.16 0.08 -0.06 0.01 0.13 -0.08 -0.03 25 1 0.08 0.13 0.06 0.14 -0.13 0.05 0.32 -0.19 0.00 26 1 0.07 0.09 0.08 0.08 -0.06 -0.08 0.15 -0.14 -0.27 27 6 -0.04 -0.07 0.06 -0.07 0.09 0.03 -0.15 0.11 -0.04 28 1 -0.02 -0.11 0.14 -0.08 0.09 0.03 -0.14 0.09 -0.01 29 1 -0.03 -0.04 0.04 -0.08 0.09 -0.05 -0.15 0.15 -0.20 30 1 -0.11 -0.11 0.04 -0.12 0.13 0.08 -0.28 0.17 0.03 31 1 0.00 -0.01 0.04 0.00 -0.01 0.16 0.00 -0.03 0.20 4 5 6 A A A Frequencies -- 123.6911 200.6596 201.3460 Red. masses -- 2.6796 2.3908 2.4206 Frc consts -- 0.0242 0.0567 0.0578 IR Inten -- 2.3389 0.0371 0.0406 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.08 -0.01 -0.03 -0.02 0.01 2 7 0.00 0.00 0.15 -0.07 -0.04 0.00 0.04 -0.07 0.00 3 6 -0.01 0.00 0.00 -0.07 0.00 0.00 0.06 0.03 -0.01 4 6 -0.11 0.09 -0.01 -0.12 0.03 -0.01 0.01 0.15 0.00 5 1 -0.13 0.06 -0.12 -0.12 0.04 -0.06 0.05 0.30 0.01 6 1 -0.07 0.10 0.09 -0.13 0.03 0.00 -0.13 0.14 0.04 7 1 -0.19 0.19 -0.01 -0.15 0.03 0.00 0.08 0.11 -0.02 8 6 0.09 -0.09 -0.02 -0.11 0.04 0.01 -0.01 0.14 -0.01 9 1 0.06 -0.09 0.08 -0.26 0.03 0.08 -0.27 0.12 0.05 10 1 0.08 -0.06 -0.14 -0.08 0.20 -0.03 0.04 0.40 -0.07 11 1 0.18 -0.18 -0.02 -0.04 -0.07 -0.01 0.12 0.01 -0.01 12 1 -0.01 0.00 -0.08 -0.01 0.01 -0.01 0.16 0.04 -0.03 13 6 0.00 -0.01 -0.01 0.03 0.00 0.01 0.06 -0.07 0.00 14 6 -0.05 -0.16 -0.01 0.10 0.11 0.00 0.10 -0.08 -0.01 15 1 -0.10 -0.27 -0.02 0.06 -0.03 0.01 0.11 -0.12 0.01 16 1 -0.02 -0.16 -0.12 0.31 0.17 -0.01 0.14 -0.07 -0.05 17 1 -0.08 -0.14 0.10 -0.02 0.29 0.00 0.08 -0.05 -0.03 18 6 0.04 0.13 -0.02 0.09 0.13 0.00 0.08 -0.06 0.01 19 1 0.10 0.29 -0.03 0.05 -0.01 0.01 0.09 -0.07 0.00 20 1 0.08 0.09 0.11 -0.03 0.31 -0.04 0.06 -0.04 0.02 21 1 -0.01 0.10 -0.16 0.30 0.20 0.03 0.10 -0.05 0.02 22 1 0.00 0.00 -0.11 0.10 -0.09 0.02 0.06 -0.07 0.01 23 6 -0.12 -0.03 -0.03 0.07 -0.09 -0.01 -0.15 -0.04 0.00 24 1 -0.08 -0.05 -0.16 0.18 -0.19 -0.06 -0.31 0.11 0.04 25 1 -0.25 -0.08 -0.03 -0.03 -0.13 -0.01 0.00 -0.01 0.01 26 1 -0.11 -0.01 0.08 0.13 0.04 0.01 -0.24 -0.22 -0.06 27 6 0.15 0.06 -0.02 0.06 -0.11 0.01 -0.13 -0.03 0.01 28 1 0.13 0.08 -0.13 0.14 -0.19 0.03 -0.21 0.04 0.04 29 1 0.14 0.03 0.08 0.11 -0.03 0.04 -0.18 -0.12 -0.02 30 1 0.26 0.08 -0.02 0.01 -0.16 -0.02 -0.09 -0.02 0.01 31 1 0.00 0.01 -0.09 -0.04 -0.14 -0.02 0.01 0.07 0.02 7 8 9 A A A Frequencies -- 229.2101 230.8546 233.3595 Red. masses -- 1.0947 1.0558 1.0617 Frc consts -- 0.0339 0.0332 0.0341 IR Inten -- 0.0214 0.0294 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 7 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.06 0.01 -0.01 0.02 0.00 0.01 0.01 0.00 5 1 0.05 0.27 0.08 0.01 0.13 0.04 0.03 0.07 0.03 6 1 -0.22 0.04 -0.03 -0.12 0.01 -0.02 -0.05 0.00 -0.03 7 1 0.13 -0.07 0.00 0.06 -0.05 0.00 0.05 -0.04 0.00 8 6 0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.42 0.03 -0.27 0.16 0.01 -0.11 -0.01 0.01 0.00 10 1 -0.05 -0.41 0.20 -0.03 -0.17 0.09 0.00 0.01 0.02 11 1 -0.25 0.34 0.02 -0.13 0.14 0.01 -0.02 0.01 0.00 12 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 14 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.01 -0.02 0.00 15 1 -0.01 0.01 0.00 -0.04 -0.22 0.00 0.02 0.02 0.00 16 1 -0.04 -0.02 0.01 0.31 0.10 -0.11 -0.04 -0.03 0.01 17 1 0.01 -0.04 0.01 -0.12 0.25 0.07 0.03 -0.05 -0.02 18 6 0.01 0.03 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 19 1 -0.07 -0.18 0.01 0.14 0.38 -0.02 0.00 -0.05 0.00 20 1 -0.12 0.21 -0.14 0.21 -0.33 0.25 -0.01 0.01 -0.02 21 1 0.22 0.10 0.09 -0.37 -0.15 -0.21 0.04 0.00 0.03 22 1 0.01 -0.02 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 23 6 -0.02 -0.03 0.00 0.01 0.00 0.00 0.02 0.01 0.01 24 1 -0.05 0.01 0.00 0.04 -0.03 -0.01 0.34 -0.26 -0.22 25 1 0.02 -0.03 0.00 -0.03 -0.01 0.00 -0.43 -0.07 -0.02 26 1 -0.04 -0.07 -0.03 0.03 0.04 0.02 0.19 0.38 0.27 27 6 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.05 0.01 -0.01 28 1 0.00 -0.02 0.01 -0.01 -0.02 0.02 -0.27 0.23 -0.11 29 1 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.17 -0.25 0.07 30 1 0.00 -0.03 0.00 -0.03 -0.02 0.00 0.22 0.08 0.00 31 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.02 10 11 12 A A A Frequencies -- 261.1626 262.8648 267.7183 Red. masses -- 1.1158 1.1027 1.1057 Frc consts -- 0.0448 0.0449 0.0467 IR Inten -- 0.1836 0.1958 0.0566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 7 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 3 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 4 6 -0.03 0.02 0.00 0.02 0.00 0.00 0.04 0.03 0.02 5 1 -0.07 -0.12 -0.07 0.01 -0.06 -0.01 -0.08 -0.42 -0.14 6 1 0.12 0.04 0.09 0.09 0.01 0.04 0.50 0.08 0.25 7 1 -0.13 0.16 0.00 0.00 0.07 -0.01 -0.24 0.42 -0.01 8 6 -0.03 0.02 0.00 0.01 0.02 -0.01 0.02 0.03 -0.02 9 1 0.08 0.03 -0.10 0.02 0.02 -0.04 0.14 0.05 -0.14 10 1 -0.05 -0.09 0.07 0.01 0.01 0.00 -0.01 -0.09 0.04 11 1 -0.12 0.13 0.01 0.00 0.04 0.00 -0.05 0.17 0.01 12 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 13 6 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 14 6 0.05 -0.01 -0.02 0.00 -0.04 0.00 -0.02 0.01 0.01 15 1 0.24 0.38 0.02 -0.06 -0.20 0.00 -0.07 -0.13 0.00 16 1 -0.34 -0.11 0.12 0.14 0.00 -0.08 0.13 0.04 -0.05 17 1 0.30 -0.33 -0.24 -0.08 0.08 0.09 -0.10 0.12 0.07 18 6 0.05 0.01 0.03 0.00 -0.03 0.00 -0.01 0.00 0.00 19 1 0.15 0.19 -0.01 -0.04 -0.14 0.01 -0.03 -0.04 0.00 20 1 0.14 -0.12 0.19 -0.05 0.05 -0.08 -0.03 0.04 -0.03 21 1 -0.11 -0.05 -0.06 0.09 0.01 0.07 0.03 0.02 0.02 22 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 23 6 0.00 -0.01 0.00 -0.03 0.03 0.02 0.00 -0.02 -0.01 24 1 0.05 -0.05 -0.04 0.13 -0.11 -0.09 -0.01 -0.01 -0.02 25 1 -0.08 -0.02 0.00 -0.29 0.02 -0.01 0.01 -0.04 0.00 26 1 0.02 0.05 0.04 0.05 0.21 0.21 -0.01 -0.04 -0.03 27 6 -0.01 -0.01 0.00 -0.02 0.04 -0.02 -0.02 -0.04 0.01 28 1 0.09 -0.11 0.06 0.27 -0.25 0.13 -0.12 0.06 -0.01 29 1 0.04 0.12 -0.06 0.14 0.42 -0.24 -0.08 -0.17 0.06 30 1 -0.15 -0.04 0.00 -0.46 0.00 0.02 0.11 -0.04 -0.01 31 1 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 313.7762 335.9331 339.2769 Red. masses -- 2.0932 2.6825 2.7255 Frc consts -- 0.1214 0.1784 0.1848 IR Inten -- 0.0511 0.0936 0.0978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.02 -0.02 0.11 -0.01 0.03 -0.11 2 7 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 3 6 0.03 0.01 0.01 -0.03 -0.01 -0.15 -0.01 0.02 -0.04 4 6 0.12 0.01 0.03 0.18 0.01 -0.08 0.06 -0.01 -0.03 5 1 0.15 0.09 0.17 0.18 -0.04 0.15 0.06 -0.02 0.06 6 1 0.04 0.00 -0.01 0.25 0.01 -0.09 0.07 -0.02 -0.09 7 1 0.25 -0.07 -0.01 0.35 0.03 -0.21 0.13 -0.06 -0.05 8 6 0.12 0.00 -0.04 -0.16 -0.01 -0.09 -0.04 -0.01 -0.02 9 1 0.05 0.00 0.03 -0.19 -0.01 -0.13 -0.04 -0.01 0.01 10 1 0.13 0.09 -0.22 -0.13 0.02 0.07 -0.03 -0.01 0.00 11 1 0.31 -0.08 -0.01 -0.30 0.01 -0.14 -0.06 -0.04 -0.04 12 1 0.02 0.01 0.01 -0.03 -0.01 -0.17 -0.03 0.02 -0.05 13 6 -0.03 0.02 0.01 -0.02 -0.01 0.04 -0.02 0.03 0.15 14 6 -0.06 0.09 0.04 0.03 -0.02 0.02 0.09 -0.16 0.09 15 1 -0.06 0.24 0.00 0.07 -0.05 0.06 0.18 -0.32 0.21 16 1 -0.16 0.08 0.17 0.04 -0.02 -0.02 0.06 -0.19 -0.16 17 1 -0.02 0.03 -0.01 0.03 -0.02 -0.02 0.13 -0.22 0.12 18 6 -0.07 0.11 -0.04 -0.02 0.04 0.03 -0.09 0.12 0.09 19 1 -0.10 0.30 0.00 -0.02 0.10 0.04 -0.16 0.23 0.14 20 1 -0.04 0.06 0.02 -0.03 0.06 0.07 -0.11 0.16 0.09 21 1 -0.12 0.08 -0.22 -0.01 0.04 -0.04 -0.04 0.13 -0.05 22 1 -0.02 0.01 0.01 -0.01 -0.02 0.04 -0.02 0.03 0.17 23 6 -0.06 -0.11 -0.04 -0.04 -0.10 0.06 0.05 0.11 -0.07 24 1 0.00 -0.15 -0.21 -0.06 -0.06 -0.01 0.07 0.08 0.07 25 1 -0.21 -0.22 0.00 -0.05 -0.17 0.10 0.13 0.19 -0.10 26 1 -0.03 -0.05 0.03 -0.05 -0.13 0.04 0.07 0.13 -0.11 27 6 -0.05 -0.10 0.04 0.08 0.12 0.07 -0.05 -0.11 -0.06 28 1 0.02 -0.18 0.17 0.10 0.12 -0.15 -0.07 -0.10 0.10 29 1 -0.01 -0.02 -0.02 0.10 0.14 0.12 -0.06 -0.15 -0.04 30 1 -0.19 -0.18 -0.01 0.19 0.24 0.15 -0.08 -0.23 -0.16 31 1 0.00 -0.02 0.01 -0.03 -0.03 0.12 -0.01 0.02 -0.12 16 17 18 A A A Frequencies -- 384.1210 386.2595 455.1753 Red. masses -- 2.0903 2.1112 2.3205 Frc consts -- 0.1817 0.1856 0.2833 IR Inten -- 0.0811 0.0797 0.2569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.01 -0.10 -0.04 0.08 -0.10 0.00 2 7 -0.10 0.02 0.00 -0.02 -0.10 0.00 0.00 0.00 -0.04 3 6 -0.10 0.00 0.03 -0.01 -0.08 0.02 0.04 0.13 0.00 4 6 0.05 0.01 0.11 0.00 0.02 0.07 0.01 -0.02 -0.09 5 1 0.07 0.07 0.31 0.02 0.07 0.08 -0.02 -0.12 -0.14 6 1 0.03 0.01 0.13 -0.02 0.03 0.19 0.07 -0.03 -0.27 7 1 0.23 0.01 0.00 0.05 0.11 -0.01 -0.09 -0.13 0.03 8 6 0.08 0.00 -0.10 0.01 0.02 -0.06 0.06 -0.01 0.10 9 1 0.08 0.00 -0.10 -0.04 0.02 -0.16 0.17 0.00 0.27 10 1 0.06 0.01 -0.37 0.02 0.08 -0.12 0.04 -0.11 0.11 11 1 0.34 0.01 0.01 0.12 0.10 0.01 -0.01 -0.12 0.02 12 1 -0.13 -0.01 0.04 0.03 -0.08 0.02 0.06 0.12 0.00 13 6 -0.09 0.01 -0.03 0.01 -0.09 0.02 -0.13 -0.02 0.00 14 6 0.04 -0.01 -0.11 -0.02 0.03 0.07 0.01 0.02 -0.08 15 1 0.17 -0.10 0.01 -0.06 0.16 0.00 0.15 -0.02 0.04 16 1 0.11 0.00 -0.23 -0.04 0.04 0.22 0.11 0.04 -0.13 17 1 0.03 0.02 -0.23 -0.02 0.04 0.03 -0.01 0.08 -0.26 18 6 0.04 -0.03 0.10 -0.02 0.06 -0.06 -0.03 0.06 0.10 19 1 0.21 -0.18 -0.01 -0.09 0.21 0.00 0.10 0.05 0.03 20 1 0.02 0.00 0.19 -0.03 0.08 -0.02 -0.08 0.15 0.25 21 1 0.08 0.00 0.29 0.01 0.05 -0.25 0.08 0.09 0.11 22 1 -0.08 0.00 -0.03 0.04 -0.12 0.02 -0.12 -0.02 0.00 23 6 0.03 0.01 0.00 0.03 0.07 0.12 -0.04 -0.05 0.10 24 1 0.06 -0.02 0.08 0.00 0.07 0.38 -0.12 0.02 0.12 25 1 0.10 0.03 0.00 0.12 0.33 -0.01 -0.09 0.08 0.03 26 1 0.05 0.05 -0.08 0.02 0.06 0.17 -0.09 -0.15 0.26 27 6 0.02 0.00 0.00 0.00 0.05 -0.13 -0.02 0.00 -0.09 28 1 0.04 0.00 -0.08 -0.04 0.11 -0.31 -0.09 0.08 -0.14 29 1 0.04 0.02 0.09 -0.02 0.03 -0.20 -0.06 -0.04 -0.27 30 1 0.10 0.01 -0.01 0.06 0.23 0.01 -0.06 0.15 0.04 31 1 -0.10 -0.05 -0.01 -0.01 -0.10 -0.04 0.08 -0.11 0.00 19 20 21 A A A Frequencies -- 525.7004 555.2044 558.2777 Red. masses -- 3.7901 2.3568 2.3657 Frc consts -- 0.6171 0.4280 0.4344 IR Inten -- 18.3584 3.2220 3.2945 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.19 0.03 0.00 0.09 -0.07 0.00 2 7 0.00 0.00 0.40 0.09 0.04 0.00 -0.04 0.09 -0.01 3 6 -0.01 0.04 -0.05 0.05 -0.17 0.00 -0.11 0.07 0.00 4 6 0.08 0.01 -0.06 -0.04 -0.02 0.08 -0.02 0.00 0.04 5 1 0.08 -0.07 0.17 0.00 0.16 -0.05 -0.02 -0.05 0.19 6 1 0.18 0.01 -0.16 -0.19 0.00 0.34 0.05 0.00 -0.04 7 1 0.24 -0.04 -0.14 -0.04 0.12 0.01 0.07 -0.03 0.00 8 6 -0.06 -0.02 -0.03 -0.07 -0.03 -0.08 -0.03 -0.01 -0.05 9 1 -0.07 -0.02 0.01 -0.28 -0.04 -0.31 0.04 -0.01 0.02 10 1 -0.05 -0.03 0.10 -0.01 0.16 0.06 -0.06 -0.07 -0.17 11 1 -0.21 -0.04 -0.09 -0.10 0.11 -0.03 0.05 -0.04 -0.03 12 1 0.00 0.04 -0.10 -0.06 -0.18 0.00 -0.16 0.06 0.01 13 6 -0.02 -0.02 -0.05 -0.06 0.05 0.00 0.11 0.18 0.00 14 6 -0.05 0.07 -0.06 -0.02 0.02 -0.07 0.03 -0.02 0.05 15 1 -0.09 0.22 -0.14 0.05 -0.02 0.00 -0.06 -0.13 0.01 16 1 0.01 0.10 0.16 0.02 0.03 -0.14 -0.14 -0.08 -0.14 17 1 -0.09 0.15 -0.14 -0.03 0.04 -0.14 0.10 -0.18 0.32 18 6 0.05 -0.05 -0.03 -0.05 0.04 0.08 0.04 -0.03 -0.05 19 1 0.14 -0.17 -0.09 0.02 0.01 0.04 -0.06 -0.14 -0.01 20 1 0.06 -0.06 -0.01 -0.08 0.08 0.14 0.16 -0.21 -0.28 21 1 0.04 -0.04 0.11 -0.01 0.06 0.12 -0.16 -0.07 0.12 22 1 -0.02 -0.02 -0.11 -0.12 0.13 0.00 0.16 0.11 0.01 23 6 0.02 0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.08 0.09 24 1 0.01 0.05 0.11 -0.10 0.10 -0.16 -0.11 0.02 0.03 25 1 0.07 0.20 -0.09 -0.12 -0.03 -0.01 -0.10 -0.02 0.04 26 1 0.02 0.06 0.01 -0.07 -0.16 0.18 -0.08 -0.21 0.26 27 6 -0.03 -0.08 -0.07 0.00 -0.01 -0.01 -0.01 -0.04 -0.09 28 1 -0.09 -0.04 0.16 -0.10 0.07 0.18 -0.10 0.05 -0.05 29 1 -0.09 -0.16 -0.17 -0.08 -0.12 -0.21 -0.07 -0.12 -0.27 30 1 -0.16 -0.18 -0.14 -0.13 -0.03 -0.01 -0.07 0.05 0.00 31 1 0.03 -0.03 -0.11 0.18 0.01 0.00 0.05 -0.18 0.00 22 23 24 A A A Frequencies -- 672.1960 852.1247 852.9800 Red. masses -- 2.4771 2.4289 2.4363 Frc consts -- 0.6595 1.0391 1.0444 IR Inten -- 0.5543 0.8839 0.8802 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 0.01 -0.04 0.03 0.01 -0.05 0.12 0.03 2 7 0.00 0.00 -0.05 0.11 -0.03 0.00 0.03 0.11 0.00 3 6 -0.13 0.11 0.01 0.07 0.12 -0.03 0.04 0.01 -0.01 4 6 -0.04 -0.01 0.07 -0.05 -0.01 0.16 0.00 -0.02 0.03 5 1 -0.06 -0.13 0.27 -0.09 -0.18 0.20 0.01 0.03 -0.05 6 1 0.09 -0.01 -0.09 0.04 -0.03 -0.10 -0.06 -0.02 0.06 7 1 0.05 -0.08 0.05 -0.13 -0.20 0.32 -0.06 -0.01 0.07 8 6 -0.05 -0.01 -0.06 -0.07 -0.02 -0.13 0.00 -0.02 -0.02 9 1 0.12 0.00 0.08 0.04 -0.02 0.10 -0.09 -0.02 -0.07 10 1 -0.11 -0.16 -0.25 -0.09 -0.15 -0.10 0.03 0.05 0.07 11 1 0.05 -0.09 -0.05 -0.20 -0.22 -0.27 -0.07 0.00 -0.05 12 1 -0.10 0.11 0.01 0.21 0.13 -0.05 -0.10 0.00 -0.01 13 6 -0.04 -0.18 0.00 0.09 -0.03 0.02 -0.11 -0.01 -0.02 14 6 0.02 -0.03 0.06 -0.03 0.02 -0.11 0.03 -0.04 0.13 15 1 0.05 0.09 0.05 -0.15 0.04 -0.21 0.19 0.01 0.24 16 1 0.15 0.02 0.28 -0.07 0.01 -0.06 0.19 0.01 0.21 17 1 -0.04 0.09 -0.10 -0.04 0.01 0.00 -0.02 0.07 -0.12 18 6 0.04 -0.04 -0.05 -0.04 0.01 0.09 0.03 -0.05 -0.10 19 1 0.05 0.09 -0.05 -0.17 0.09 0.17 0.23 -0.03 -0.21 20 1 -0.06 0.11 0.08 -0.06 0.04 0.01 -0.03 0.07 0.12 21 1 0.20 0.00 -0.25 -0.03 0.01 -0.02 0.18 0.00 -0.11 22 1 -0.05 -0.16 0.00 0.06 0.01 0.04 -0.22 0.14 -0.05 23 6 0.01 0.05 -0.06 -0.02 -0.03 0.05 -0.01 -0.06 0.13 24 1 -0.09 0.18 -0.25 0.06 -0.12 0.11 0.05 -0.11 0.05 25 1 -0.10 0.00 -0.05 0.07 -0.08 0.09 0.06 -0.27 0.25 26 1 -0.06 -0.10 0.08 0.04 0.08 -0.10 0.02 -0.02 -0.05 27 6 0.02 0.04 0.07 -0.02 -0.02 -0.06 -0.01 -0.05 -0.15 28 1 -0.08 0.12 0.28 0.07 -0.10 -0.15 0.08 -0.13 -0.15 29 1 -0.06 -0.08 -0.09 0.04 0.06 0.11 0.04 -0.01 0.05 30 1 -0.10 0.00 0.05 0.07 -0.06 -0.11 0.08 -0.20 -0.30 31 1 0.16 0.04 0.00 0.04 0.20 0.03 -0.03 0.17 0.05 25 26 27 A A A Frequencies -- 900.0503 923.4922 924.1818 Red. masses -- 2.3521 1.4469 1.3040 Frc consts -- 1.1226 0.7270 0.6562 IR Inten -- 2.1447 0.0760 0.2605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.03 0.00 -0.01 0.07 0.00 0.00 -0.04 2 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 -0.05 0.03 -0.01 -0.01 -0.07 -0.01 0.00 -0.06 4 6 0.01 0.02 -0.11 -0.06 -0.04 0.01 -0.05 -0.06 0.00 5 1 0.03 0.05 0.04 -0.03 0.00 0.26 -0.01 0.06 0.19 6 1 0.05 0.03 0.01 0.02 -0.02 0.23 -0.04 -0.02 0.33 7 1 0.16 0.13 -0.27 0.16 0.13 -0.22 0.15 0.18 -0.25 8 6 0.00 0.02 0.09 0.06 0.05 0.01 0.05 0.06 0.00 9 1 0.08 0.03 0.00 0.03 0.04 0.22 0.10 0.05 0.31 10 1 -0.02 -0.01 -0.12 0.08 0.03 0.24 0.04 -0.04 0.18 11 1 0.22 0.13 0.22 -0.17 -0.12 -0.15 -0.17 -0.19 -0.19 12 1 -0.15 -0.05 0.06 0.00 0.00 0.06 0.01 0.01 0.18 13 6 0.11 -0.08 0.03 -0.01 0.00 0.04 0.00 0.00 -0.03 14 6 -0.01 0.00 -0.11 -0.04 0.02 -0.01 0.04 0.00 0.00 15 1 -0.20 0.08 -0.28 0.10 -0.04 0.12 -0.12 0.01 -0.13 16 1 -0.06 0.00 0.05 -0.01 0.02 -0.14 -0.04 -0.02 0.08 17 1 -0.05 0.02 0.02 0.00 -0.01 -0.12 0.03 -0.02 0.19 18 6 -0.02 -0.01 0.09 0.04 -0.02 0.00 -0.04 0.00 0.00 19 1 -0.21 0.12 0.21 -0.11 0.05 0.08 0.15 -0.02 -0.11 20 1 -0.07 0.06 0.01 0.02 0.00 -0.12 -0.06 0.04 0.18 21 1 0.02 -0.01 -0.11 0.04 -0.03 -0.13 0.02 0.03 0.08 22 1 0.12 -0.11 0.07 0.00 0.00 -0.03 -0.01 0.01 0.12 23 6 0.02 -0.01 0.09 -0.01 0.08 -0.01 0.02 -0.05 0.00 24 1 0.01 0.02 -0.11 0.03 0.06 -0.22 -0.04 -0.01 0.12 25 1 0.00 -0.26 0.22 0.05 -0.22 0.16 -0.06 0.17 -0.13 26 1 -0.01 -0.08 -0.01 -0.01 0.07 -0.25 0.00 -0.08 0.22 27 6 0.01 -0.01 -0.11 0.01 -0.08 -0.01 -0.02 0.05 0.01 28 1 0.03 -0.05 0.04 -0.04 -0.01 -0.23 0.04 -0.02 0.12 29 1 0.01 -0.06 0.00 0.01 -0.01 -0.27 0.00 0.03 0.23 30 1 0.03 -0.20 -0.28 -0.05 0.21 0.23 0.06 -0.15 -0.17 31 1 0.03 0.16 0.06 0.00 0.01 -0.11 0.00 -0.01 0.13 28 29 30 A A A Frequencies -- 925.5817 940.2474 943.1838 Red. masses -- 1.4922 1.3871 1.2521 Frc consts -- 0.7532 0.7225 0.6563 IR Inten -- 0.0791 1.3269 0.3220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.00 -0.01 0.03 0.00 -0.02 0.05 2 7 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 3 6 0.00 0.00 0.01 0.02 0.01 0.07 0.00 0.00 -0.02 4 6 0.01 0.01 0.00 0.08 -0.03 -0.04 -0.02 0.02 0.02 5 1 0.00 -0.01 -0.02 0.11 0.21 -0.37 -0.05 -0.13 0.14 6 1 0.01 0.00 -0.04 -0.18 -0.01 0.21 0.10 0.01 -0.18 7 1 -0.02 -0.02 0.03 -0.09 0.12 -0.01 0.01 -0.11 0.07 8 6 -0.01 -0.01 0.00 -0.09 0.02 -0.05 0.03 -0.02 0.02 9 1 -0.01 -0.01 -0.04 0.20 0.03 0.18 -0.13 -0.03 -0.16 10 1 -0.01 0.00 -0.03 -0.17 -0.25 -0.30 0.08 0.15 0.12 11 1 0.02 0.02 0.02 0.04 -0.17 -0.08 0.01 0.12 0.07 12 1 0.00 0.00 -0.02 0.06 0.03 0.38 -0.03 -0.02 -0.23 13 6 0.02 -0.01 -0.09 -0.01 0.01 0.03 -0.01 0.00 0.03 14 6 0.09 -0.04 0.02 -0.01 0.04 -0.01 0.00 0.04 -0.02 15 1 -0.24 0.10 -0.28 -0.01 -0.07 0.02 -0.04 -0.08 -0.02 16 1 0.01 -0.04 0.33 -0.10 0.00 -0.17 -0.13 0.00 -0.19 17 1 0.01 0.02 0.31 0.04 -0.06 0.07 0.06 -0.08 0.14 18 6 -0.10 0.04 0.01 0.02 -0.04 -0.03 0.01 -0.04 -0.02 19 1 0.25 -0.11 -0.19 0.05 0.05 -0.03 0.07 0.06 -0.04 20 1 -0.06 0.00 0.29 -0.04 0.06 0.06 -0.07 0.09 0.11 21 1 -0.09 0.07 0.32 0.13 -0.01 -0.14 0.16 -0.01 -0.15 22 1 0.00 0.00 0.08 -0.03 0.02 0.16 -0.03 0.01 0.20 23 6 0.00 0.07 -0.01 0.02 0.04 -0.02 0.05 0.04 -0.04 24 1 0.00 0.09 -0.22 -0.04 0.11 -0.14 -0.12 0.22 -0.20 25 1 0.01 -0.16 0.11 -0.05 -0.01 0.00 -0.14 0.08 -0.09 26 1 -0.02 0.02 -0.16 -0.03 -0.06 0.03 -0.06 -0.16 0.20 27 6 0.00 -0.06 -0.01 -0.02 -0.03 -0.01 -0.05 -0.03 -0.03 28 1 -0.01 -0.03 -0.24 0.04 -0.07 -0.18 0.11 -0.16 -0.24 29 1 0.02 0.02 -0.17 0.03 0.06 0.04 0.06 0.12 0.21 30 1 -0.01 0.17 0.19 0.05 0.05 0.04 0.13 -0.03 -0.06 31 1 0.00 0.00 -0.02 0.00 -0.02 0.12 0.00 -0.06 0.32 31 32 33 A A A Frequencies -- 946.1998 1035.6312 1037.2536 Red. masses -- 1.2049 1.7840 1.7857 Frc consts -- 0.6356 1.1274 1.1320 IR Inten -- 0.0319 16.3565 15.8073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.06 -0.02 -0.01 0.00 -0.07 -0.02 2 7 0.00 0.00 0.00 -0.09 0.14 0.00 0.14 0.09 0.00 3 6 0.00 0.00 0.01 0.03 0.05 -0.01 -0.07 0.02 0.02 4 6 0.00 0.00 0.00 0.06 -0.03 0.03 -0.03 -0.01 -0.04 5 1 0.01 0.03 -0.01 0.07 0.12 -0.29 -0.01 0.02 0.10 6 1 -0.01 0.00 0.04 -0.17 -0.03 0.11 0.02 0.00 0.07 7 1 0.01 0.03 -0.03 -0.17 0.00 0.16 0.10 0.08 -0.17 8 6 -0.01 0.01 -0.01 0.06 -0.02 -0.04 -0.02 -0.02 0.03 9 1 0.03 0.01 0.05 -0.17 -0.04 -0.05 -0.02 -0.01 -0.11 10 1 -0.02 -0.04 -0.02 0.12 0.15 0.26 -0.03 0.02 -0.10 11 1 -0.02 -0.04 -0.03 -0.19 -0.02 -0.13 0.11 0.10 0.13 12 1 0.02 0.00 0.06 -0.26 0.02 0.02 -0.20 0.01 0.04 13 6 0.01 0.00 -0.04 0.05 -0.07 0.02 0.04 0.04 0.00 14 6 -0.01 -0.05 0.03 0.02 -0.05 -0.05 -0.01 -0.05 -0.01 15 1 0.13 0.10 0.10 -0.15 0.11 -0.23 -0.01 0.10 -0.06 16 1 0.21 0.02 0.22 0.05 -0.02 0.23 0.13 0.01 0.20 17 1 -0.08 0.12 -0.27 -0.06 0.07 0.01 -0.09 0.10 -0.12 18 6 0.00 0.06 0.04 0.03 -0.04 0.05 -0.01 -0.05 0.02 19 1 -0.19 -0.08 0.13 -0.18 0.12 0.18 -0.02 0.12 0.05 20 1 0.13 -0.14 -0.25 -0.04 0.06 -0.06 -0.12 0.12 0.10 21 1 -0.26 -0.01 0.18 0.10 -0.04 -0.22 0.17 -0.01 -0.18 22 1 0.05 -0.03 -0.36 0.03 -0.04 0.03 -0.14 0.29 -0.03 23 6 0.04 0.03 -0.03 0.03 -0.01 -0.01 -0.04 -0.05 -0.05 24 1 -0.10 0.17 -0.16 -0.06 0.08 -0.04 0.05 -0.17 0.27 25 1 -0.12 0.06 -0.07 -0.07 0.04 -0.05 0.06 0.23 -0.18 26 1 -0.05 -0.14 0.18 -0.03 -0.10 0.11 0.05 0.13 0.01 27 6 -0.04 -0.02 -0.02 0.02 -0.01 0.01 -0.05 -0.05 0.05 28 1 0.09 -0.13 -0.19 -0.06 0.07 0.06 0.05 -0.10 -0.30 29 1 0.05 0.11 0.20 -0.03 -0.07 -0.12 0.05 0.15 0.06 30 1 0.12 -0.04 -0.07 -0.07 0.04 0.06 0.07 0.19 0.23 31 1 0.00 -0.04 0.26 -0.16 -0.26 -0.04 0.07 0.10 -0.01 34 35 36 A A A Frequencies -- 1133.5947 1137.9461 1139.7114 Red. masses -- 1.6540 2.0898 2.1191 Frc consts -- 1.2523 1.5944 1.6218 IR Inten -- 6.6708 0.3728 0.3776 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.04 -0.02 0.00 -0.11 -0.01 -0.01 0.18 2 7 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.02 0.00 3 6 -0.05 0.08 0.09 0.03 -0.02 0.20 0.00 -0.01 0.01 4 6 0.02 -0.01 -0.03 -0.04 0.07 -0.07 0.00 0.00 0.00 5 1 0.04 0.10 -0.08 -0.05 -0.08 0.20 0.00 0.01 -0.01 6 1 -0.04 0.00 0.07 0.24 0.07 -0.24 0.01 0.00 -0.01 7 1 0.00 0.08 -0.07 0.18 -0.01 -0.17 0.00 -0.01 0.01 8 6 0.05 -0.06 -0.05 0.03 -0.04 -0.09 0.00 0.01 0.00 9 1 -0.26 -0.08 -0.15 -0.21 -0.07 -0.06 0.02 0.01 0.03 10 1 0.12 0.16 0.23 0.06 0.02 0.18 -0.01 -0.03 -0.01 11 1 -0.19 0.04 -0.10 -0.25 -0.10 -0.22 0.00 -0.02 -0.01 12 1 -0.26 0.06 0.18 0.12 0.00 0.36 0.02 -0.01 -0.01 13 6 -0.04 -0.08 0.04 0.02 0.01 -0.10 0.01 -0.01 -0.18 14 6 0.01 0.04 -0.01 0.01 0.02 0.04 0.03 0.05 0.07 15 1 -0.05 -0.07 -0.03 0.06 -0.05 0.09 0.08 -0.12 0.15 16 1 -0.12 -0.01 -0.12 -0.02 0.00 -0.06 -0.05 0.01 -0.13 17 1 0.06 -0.07 0.12 0.06 -0.05 0.07 0.14 -0.13 0.18 18 6 0.02 0.06 -0.03 -0.02 -0.04 0.05 -0.02 -0.05 0.08 19 1 0.01 -0.13 -0.04 -0.08 0.12 0.10 -0.18 0.17 0.20 20 1 0.15 -0.14 -0.13 -0.13 0.12 0.09 -0.16 0.15 0.06 21 1 -0.18 0.01 0.17 0.11 -0.01 -0.14 0.07 -0.04 -0.18 22 1 0.09 -0.26 0.08 0.00 0.05 -0.19 0.03 -0.03 -0.32 23 6 -0.06 -0.01 -0.03 0.04 0.00 0.05 -0.06 0.00 -0.08 24 1 0.08 -0.16 0.18 -0.01 0.07 -0.13 0.01 -0.09 0.19 25 1 0.11 0.09 -0.05 -0.05 -0.15 0.12 0.06 0.24 -0.19 26 1 0.05 0.21 -0.14 -0.04 -0.16 0.05 0.05 0.22 -0.07 27 6 -0.04 -0.01 -0.02 -0.02 0.01 0.04 0.06 0.00 -0.07 28 1 0.07 -0.10 -0.11 -0.01 0.01 -0.03 -0.03 0.06 0.16 29 1 0.03 0.08 0.11 0.02 0.08 0.07 -0.04 -0.19 -0.19 30 1 0.09 -0.01 -0.04 0.01 0.07 0.09 -0.07 -0.14 -0.16 31 1 0.18 0.20 0.10 -0.03 -0.02 -0.18 -0.02 -0.05 0.33 37 38 39 A A A Frequencies -- 1149.8408 1188.9005 1189.0274 Red. masses -- 2.0672 2.1545 2.1585 Frc consts -- 1.6103 1.7943 1.7980 IR Inten -- 26.2637 51.1740 51.4280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.13 -0.11 -0.09 0.00 -0.04 0.14 0.00 2 7 0.00 0.00 -0.06 0.09 0.04 0.00 -0.04 0.09 0.00 3 6 0.03 -0.04 0.11 0.03 0.12 0.00 0.16 0.00 0.00 4 6 -0.03 0.05 -0.05 -0.03 -0.06 -0.02 -0.07 -0.01 -0.02 5 1 -0.05 -0.10 0.18 0.02 0.10 0.09 -0.05 -0.05 0.27 6 1 0.17 0.05 -0.18 -0.04 -0.03 0.24 0.12 0.01 0.09 7 1 0.13 -0.03 -0.10 0.06 0.13 -0.17 0.16 0.02 -0.18 8 6 0.00 -0.01 -0.05 -0.02 -0.07 0.02 -0.06 -0.02 0.03 9 1 -0.05 -0.02 0.03 -0.11 -0.06 -0.25 0.07 -0.01 -0.13 10 1 0.00 -0.04 0.06 0.00 0.10 -0.09 -0.09 -0.06 -0.23 11 1 -0.11 -0.09 -0.12 0.06 0.14 0.13 0.16 0.03 0.12 12 1 0.17 -0.03 0.20 -0.11 0.11 0.04 0.15 0.01 0.03 13 6 0.02 0.05 0.14 0.13 -0.10 0.00 -0.06 -0.11 0.01 14 6 -0.03 -0.06 -0.06 -0.07 0.05 0.03 0.03 0.03 0.00 15 1 -0.04 0.15 -0.12 0.15 -0.10 0.23 -0.07 -0.08 -0.05 16 1 0.12 0.00 0.20 -0.01 0.04 -0.28 -0.12 -0.02 -0.07 17 1 -0.15 0.15 -0.21 0.04 -0.08 -0.19 0.07 -0.07 0.15 18 6 0.01 0.01 -0.06 -0.07 0.03 -0.03 0.03 0.04 0.00 19 1 0.16 -0.07 -0.16 0.16 -0.10 -0.16 -0.07 -0.08 0.04 20 1 0.06 -0.05 0.02 -0.03 -0.03 0.23 0.11 -0.09 -0.14 21 1 0.02 0.02 0.08 -0.05 0.06 0.24 -0.13 -0.01 0.05 22 1 -0.07 0.16 0.24 0.08 -0.03 -0.04 0.02 -0.20 0.03 23 6 -0.01 0.00 -0.06 0.04 0.03 0.01 0.03 -0.08 -0.03 24 1 -0.03 0.01 0.08 -0.05 0.13 -0.16 -0.07 -0.01 0.19 25 1 -0.02 0.17 -0.15 -0.09 -0.08 0.05 -0.05 0.18 -0.17 26 1 0.02 0.07 0.03 -0.04 -0.11 0.00 0.02 -0.08 0.28 27 6 0.07 0.00 -0.05 0.04 0.04 -0.02 0.02 -0.08 0.03 28 1 -0.06 0.10 0.19 -0.05 0.09 0.21 -0.06 0.02 -0.22 29 1 -0.05 -0.19 -0.20 -0.04 -0.12 -0.03 0.03 0.02 -0.25 30 1 -0.10 -0.11 -0.11 -0.09 -0.08 -0.08 -0.04 0.18 0.24 31 1 -0.11 -0.14 0.23 -0.14 -0.15 0.00 -0.09 0.03 -0.05 40 41 42 A A A Frequencies -- 1194.6260 1253.3952 1254.8766 Red. masses -- 1.8089 2.5690 2.5968 Frc consts -- 1.5210 2.3779 2.4093 IR Inten -- 0.0934 52.0644 53.7203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.00 0.00 -0.12 -0.01 -0.16 0.02 -0.01 2 7 0.00 0.00 0.01 0.09 0.18 0.00 0.19 -0.09 0.00 3 6 -0.09 -0.07 0.00 0.00 -0.16 0.00 -0.13 0.02 0.01 4 6 0.05 0.05 0.02 -0.01 0.09 0.00 0.03 0.01 0.00 5 1 0.01 -0.03 -0.18 -0.07 -0.18 0.06 0.02 0.00 -0.10 6 1 -0.04 0.01 -0.20 0.11 0.06 -0.28 -0.07 0.00 -0.04 7 1 -0.12 -0.09 0.20 0.03 -0.16 0.11 -0.07 0.00 0.06 8 6 0.04 0.05 -0.02 -0.02 0.09 -0.01 0.03 0.00 -0.01 9 1 0.04 0.04 0.23 0.17 0.09 0.26 -0.08 -0.01 0.03 10 1 0.04 -0.03 0.15 -0.08 -0.19 -0.04 0.04 0.01 0.08 11 1 -0.12 -0.10 -0.14 0.03 -0.17 -0.09 -0.09 0.00 -0.05 12 1 -0.19 -0.08 -0.03 -0.32 -0.20 0.03 -0.17 0.02 0.04 13 6 0.11 -0.04 0.00 -0.03 -0.15 0.02 -0.14 -0.01 -0.01 14 6 -0.07 0.02 0.02 0.02 0.05 0.00 0.07 0.04 -0.01 15 1 0.15 -0.06 0.21 -0.04 -0.11 -0.01 -0.12 -0.06 -0.13 16 1 0.04 0.03 -0.18 -0.11 0.00 -0.11 -0.16 -0.03 0.00 17 1 0.00 -0.04 -0.22 0.08 -0.08 0.11 0.07 -0.03 0.27 18 6 -0.07 0.01 -0.03 0.02 0.05 0.00 0.07 0.04 0.01 19 1 0.15 -0.05 -0.15 -0.02 -0.12 0.00 -0.13 -0.06 0.10 20 1 -0.07 0.01 0.24 0.12 -0.11 -0.10 0.12 -0.06 -0.24 21 1 0.01 0.05 0.16 -0.13 0.01 0.09 -0.17 -0.03 0.00 22 1 0.17 -0.12 -0.02 -0.10 -0.05 0.02 -0.31 0.23 -0.06 23 6 0.03 -0.06 -0.02 -0.03 0.04 0.01 0.08 -0.01 0.00 24 1 -0.04 -0.01 0.14 0.07 -0.05 -0.05 -0.10 0.16 -0.07 25 1 -0.04 0.15 -0.14 0.04 -0.09 0.08 -0.16 0.01 -0.05 26 1 0.02 -0.06 0.23 -0.02 0.04 -0.16 -0.02 -0.20 0.21 27 6 0.02 -0.07 0.02 -0.03 0.04 -0.01 0.08 -0.02 0.00 28 1 -0.04 0.01 -0.17 0.06 -0.06 0.05 -0.10 0.14 0.09 29 1 0.03 0.02 -0.20 -0.02 0.01 0.17 -0.02 -0.13 -0.23 30 1 -0.03 0.14 0.20 0.05 -0.07 -0.11 -0.16 0.02 0.07 31 1 0.02 0.20 -0.02 -0.08 -0.30 -0.06 -0.06 0.25 0.02 43 44 45 A A A Frequencies -- 1350.1136 1359.1649 1362.5559 Red. masses -- 1.3027 1.3085 1.3039 Frc consts -- 1.3990 1.4242 1.4263 IR Inten -- 13.1440 1.1827 0.5451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 -0.01 0.00 -0.04 0.00 -0.02 0.12 2 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.11 0.01 0.01 0.08 -0.01 0.00 -0.02 4 6 0.01 0.05 0.01 0.00 -0.03 -0.01 0.01 0.01 -0.01 5 1 -0.04 -0.12 0.04 0.02 0.04 -0.01 -0.01 -0.04 0.03 6 1 -0.02 0.03 -0.10 0.00 -0.02 0.07 -0.02 0.01 0.01 7 1 -0.04 -0.09 0.12 0.03 0.04 -0.08 -0.02 -0.03 0.03 8 6 0.00 -0.05 0.02 0.00 0.03 -0.02 0.00 -0.01 0.00 9 1 0.01 -0.04 -0.08 0.01 0.02 0.07 0.01 -0.01 0.00 10 1 0.05 0.13 0.03 -0.02 -0.05 -0.01 0.02 0.04 0.03 11 1 0.06 0.10 0.10 -0.05 -0.05 -0.07 0.02 0.04 0.03 12 1 0.05 0.04 0.74 -0.05 -0.03 -0.50 0.05 0.01 0.14 13 6 0.01 0.00 -0.06 0.01 -0.01 -0.11 0.00 0.00 -0.07 14 6 -0.03 -0.01 0.01 -0.04 -0.02 0.01 -0.02 -0.01 0.02 15 1 0.05 0.01 0.06 0.10 0.00 0.12 0.02 -0.01 0.05 16 1 0.08 0.01 0.02 0.12 0.03 0.05 0.02 0.00 0.00 17 1 -0.01 -0.02 -0.06 -0.01 -0.04 -0.06 -0.02 0.01 -0.08 18 6 0.02 0.01 0.01 0.04 0.02 0.01 0.01 0.01 0.02 19 1 -0.06 0.00 0.05 -0.12 0.01 0.10 -0.04 0.01 0.05 20 1 0.01 0.02 -0.05 0.03 0.03 -0.07 0.02 -0.01 -0.06 21 1 -0.08 -0.01 0.01 -0.14 -0.02 0.04 -0.03 0.00 -0.01 22 1 -0.02 -0.01 0.40 -0.08 0.05 0.71 -0.03 0.00 0.39 23 6 -0.02 0.01 0.01 -0.01 0.00 0.01 0.04 -0.03 -0.02 24 1 0.05 -0.06 0.02 0.01 -0.01 -0.01 -0.08 0.10 -0.03 25 1 0.03 -0.04 0.04 0.00 -0.02 0.03 -0.05 0.11 -0.11 26 1 -0.02 0.00 -0.03 0.00 0.01 -0.04 0.04 -0.02 0.09 27 6 0.02 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.03 -0.01 28 1 -0.05 0.05 0.01 -0.01 0.02 0.00 0.08 -0.09 -0.04 29 1 0.02 0.01 -0.04 0.00 -0.01 -0.06 -0.04 0.00 0.09 30 1 -0.03 0.03 0.05 -0.01 0.01 0.03 0.05 -0.09 -0.13 31 1 0.01 -0.03 0.32 0.01 0.01 0.26 0.00 0.10 -0.81 46 47 48 A A A Frequencies -- 1409.8324 1419.6084 1420.7092 Red. masses -- 1.2857 1.2561 1.2525 Frc consts -- 1.5056 1.4914 1.4895 IR Inten -- 0.1293 0.0949 0.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 2 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.09 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.02 4 6 0.03 -0.01 0.00 0.03 0.02 -0.09 -0.01 0.00 0.03 5 1 0.02 -0.03 -0.03 0.01 -0.12 0.36 -0.01 0.05 -0.12 6 1 -0.12 -0.02 0.03 -0.14 0.04 0.32 0.06 -0.01 -0.10 7 1 -0.06 0.04 0.01 -0.24 -0.17 0.21 0.08 0.04 -0.06 8 6 0.03 -0.01 0.00 -0.04 -0.02 -0.06 0.02 0.00 0.02 9 1 -0.11 -0.02 -0.01 0.15 -0.01 0.23 -0.07 0.00 -0.09 10 1 0.02 -0.02 0.04 0.03 0.10 0.27 -0.01 -0.04 -0.10 11 1 -0.05 0.04 0.00 0.22 0.13 0.11 -0.08 -0.04 -0.03 12 1 0.57 0.08 -0.06 -0.07 -0.01 -0.03 0.03 0.01 0.07 13 6 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.02 14 6 0.00 0.03 0.00 0.01 0.00 0.02 -0.03 0.02 -0.08 15 1 -0.03 -0.06 0.00 -0.07 0.02 -0.06 0.23 -0.13 0.18 16 1 0.00 0.02 -0.05 -0.02 -0.01 -0.08 0.09 0.07 0.33 17 1 0.06 -0.07 0.01 0.00 0.02 -0.07 0.04 -0.14 0.29 18 6 -0.01 0.03 0.01 -0.01 0.00 0.01 0.03 -0.02 -0.05 19 1 0.01 -0.07 -0.01 0.05 -0.02 -0.03 -0.19 0.10 0.09 20 1 0.08 -0.09 -0.04 0.01 -0.02 -0.04 -0.06 0.10 0.19 21 1 0.02 0.03 0.00 0.02 0.00 -0.05 -0.08 -0.02 0.24 22 1 -0.30 0.39 -0.03 -0.01 0.02 -0.06 0.00 0.00 -0.06 23 6 -0.02 -0.02 0.00 0.00 -0.03 0.04 0.00 -0.04 0.05 24 1 -0.03 -0.01 0.03 -0.04 0.05 -0.19 -0.07 0.07 -0.22 25 1 0.05 0.02 0.00 0.00 0.16 -0.06 -0.02 0.21 -0.10 26 1 0.04 0.11 -0.03 0.05 0.08 -0.15 0.06 0.10 -0.19 27 6 -0.02 -0.02 0.00 0.00 0.03 0.06 -0.01 0.03 0.06 28 1 -0.03 0.00 -0.03 0.08 -0.03 -0.25 0.08 -0.04 -0.27 29 1 0.04 0.10 0.03 -0.08 -0.09 -0.22 -0.08 -0.07 -0.25 30 1 0.06 0.02 0.01 0.00 -0.19 -0.13 0.03 -0.23 -0.17 31 1 -0.20 -0.49 -0.04 0.00 -0.02 0.08 -0.01 -0.03 -0.02 49 50 51 A A A Frequencies -- 1424.3324 1429.8603 1431.5924 Red. masses -- 1.2403 1.2766 1.2751 Frc consts -- 1.4826 1.5378 1.5397 IR Inten -- 25.4028 1.7119 1.6977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.03 -0.03 -0.01 0.00 -0.05 -0.01 2 7 0.00 -0.01 0.00 0.03 0.07 0.00 -0.07 0.03 0.00 3 6 0.00 0.00 -0.01 -0.05 -0.02 0.01 0.01 -0.02 -0.01 4 6 -0.02 -0.01 0.04 -0.01 -0.03 0.05 0.00 0.00 0.00 5 1 -0.01 0.05 -0.17 0.01 0.10 -0.22 -0.01 -0.03 -0.02 6 1 0.07 -0.02 -0.19 0.07 -0.04 -0.19 -0.01 0.00 -0.02 7 1 0.12 0.10 -0.11 0.12 0.14 -0.14 0.02 0.00 -0.01 8 6 0.03 0.02 0.05 -0.03 -0.03 -0.06 0.00 0.00 0.00 9 1 -0.11 0.01 -0.18 0.14 -0.02 0.23 -0.01 0.00 -0.01 10 1 -0.03 -0.08 -0.21 0.05 0.15 0.27 -0.01 -0.03 0.02 11 1 -0.17 -0.12 -0.09 0.19 0.18 0.13 0.03 -0.02 0.00 12 1 -0.08 0.00 0.05 0.47 0.04 -0.07 0.11 0.00 0.01 13 6 0.00 0.00 -0.02 -0.03 0.01 0.00 0.03 -0.04 0.01 14 6 0.02 -0.02 0.07 -0.01 0.00 -0.02 0.02 0.00 0.04 15 1 -0.21 0.10 -0.17 0.06 -0.01 0.05 -0.15 0.02 -0.11 16 1 -0.07 -0.05 -0.27 0.01 0.01 0.08 -0.08 -0.04 -0.18 17 1 -0.03 0.11 -0.27 -0.01 -0.01 0.07 0.00 0.06 -0.15 18 6 -0.03 0.02 0.05 -0.02 0.01 0.03 0.03 0.00 -0.04 19 1 0.20 -0.09 -0.10 0.15 -0.07 -0.08 -0.19 0.02 0.09 20 1 0.05 -0.10 -0.21 0.02 -0.06 -0.13 -0.03 0.09 0.17 21 1 0.09 0.02 -0.23 0.05 0.00 -0.18 -0.13 -0.03 0.18 22 1 0.01 -0.01 0.07 0.20 -0.31 0.03 -0.22 0.31 -0.06 23 6 0.00 -0.03 0.04 0.01 -0.02 0.03 0.01 -0.04 0.05 24 1 -0.04 0.05 -0.18 -0.06 0.07 -0.12 -0.08 0.10 -0.26 25 1 -0.01 0.17 -0.07 -0.06 0.11 -0.06 -0.05 0.25 -0.12 26 1 0.05 0.08 -0.16 0.04 0.05 -0.12 0.08 0.10 -0.21 27 6 0.00 0.02 0.05 0.01 -0.01 -0.01 0.01 -0.02 -0.04 28 1 0.07 -0.03 -0.21 -0.04 0.04 0.05 -0.06 0.04 0.19 29 1 -0.07 -0.06 -0.23 0.02 0.00 0.03 0.05 0.02 0.16 30 1 0.03 -0.18 -0.13 -0.04 0.03 0.03 -0.05 0.15 0.12 31 1 -0.01 -0.03 0.07 0.06 0.16 0.06 0.21 0.44 0.06 52 53 54 A A A Frequencies -- 1441.6330 1450.4677 1451.3547 Red. masses -- 1.2240 1.2966 1.2927 Frc consts -- 1.4988 1.6072 1.6043 IR Inten -- 0.1077 35.1360 35.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 -0.06 -0.01 0.00 -0.04 0.00 2 7 0.00 0.00 0.00 0.00 0.08 0.00 -0.08 0.00 0.00 3 6 0.00 0.00 0.00 -0.06 -0.03 0.00 0.03 0.00 -0.01 4 6 -0.02 -0.02 0.05 0.03 0.01 -0.04 -0.01 0.00 0.02 5 1 0.00 0.10 -0.19 0.01 -0.10 0.17 -0.01 0.02 -0.09 6 1 0.09 -0.03 -0.20 -0.15 0.01 0.16 0.05 0.00 -0.05 7 1 0.13 0.13 -0.13 -0.15 -0.05 0.11 0.08 0.01 -0.04 8 6 -0.03 -0.02 -0.04 0.04 0.01 0.04 -0.01 0.00 -0.01 9 1 0.13 -0.01 0.17 -0.18 0.00 -0.15 0.04 0.00 0.02 10 1 0.03 0.11 0.20 -0.02 -0.11 -0.20 0.00 0.00 0.10 11 1 0.16 0.13 0.10 -0.20 -0.07 -0.09 0.10 0.00 0.03 12 1 0.05 0.01 -0.01 0.53 0.04 -0.06 -0.05 0.00 0.02 13 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.06 -0.05 0.01 14 6 0.03 -0.01 0.05 0.01 -0.01 0.01 -0.02 0.03 -0.03 15 1 -0.18 0.05 -0.14 -0.04 0.01 -0.03 0.09 -0.11 0.09 16 1 -0.10 -0.05 -0.21 -0.04 -0.02 -0.04 0.08 0.06 0.15 17 1 -0.02 0.11 -0.21 -0.02 0.04 -0.06 0.07 -0.14 0.13 18 6 0.04 -0.02 -0.05 0.01 -0.01 -0.01 -0.03 0.03 0.04 19 1 -0.23 0.10 0.12 -0.05 0.00 0.02 0.16 -0.18 -0.09 20 1 -0.06 0.14 0.21 -0.03 0.05 0.06 0.10 -0.15 -0.15 21 1 -0.13 -0.03 0.25 -0.05 -0.02 0.03 0.08 0.03 -0.23 22 1 -0.06 0.07 -0.01 0.13 -0.20 0.00 -0.30 0.43 -0.05 23 6 -0.01 0.03 -0.04 0.01 0.03 -0.03 0.01 0.03 -0.03 24 1 0.08 -0.08 0.19 0.05 -0.04 0.18 0.08 -0.06 0.15 25 1 0.03 -0.19 0.09 -0.07 -0.18 0.07 0.00 -0.16 0.07 26 1 -0.07 -0.09 0.17 -0.06 -0.12 0.10 -0.07 -0.13 0.14 27 6 -0.01 0.02 0.04 0.01 0.02 0.03 0.01 0.03 0.03 28 1 0.08 -0.05 -0.18 0.06 -0.02 -0.15 0.08 -0.04 -0.12 29 1 -0.07 -0.06 -0.19 -0.07 -0.11 -0.11 -0.07 -0.10 -0.14 30 1 0.05 -0.16 -0.13 -0.05 -0.13 -0.09 -0.01 -0.12 -0.09 31 1 -0.03 -0.08 -0.01 0.15 0.31 0.06 0.19 0.39 0.03 55 56 57 A A A Frequencies -- 1512.4928 1513.2762 1513.8910 Red. masses -- 1.0497 1.0472 1.0475 Frc consts -- 1.4149 1.4129 1.4144 IR Inten -- 0.3515 0.0650 0.1375 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.02 -0.01 0.01 0.01 -0.03 0.00 -0.01 0.02 0.00 5 1 -0.01 -0.11 0.12 0.07 0.18 0.18 -0.05 -0.13 -0.14 6 1 -0.23 -0.04 -0.16 0.03 -0.03 -0.19 -0.03 0.02 0.13 7 1 -0.09 0.23 -0.06 -0.22 0.21 0.01 0.17 -0.15 -0.02 8 6 -0.02 0.01 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 9 1 0.15 0.02 -0.20 -0.11 0.01 -0.20 0.06 -0.01 0.15 10 1 0.01 0.06 0.13 -0.04 -0.21 0.23 0.02 0.14 -0.17 11 1 0.11 -0.23 -0.05 0.25 -0.22 0.00 -0.19 0.16 0.00 12 1 -0.01 0.00 -0.01 0.03 0.00 0.02 0.01 0.00 -0.04 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 -0.01 0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.00 15 1 -0.16 -0.21 -0.06 0.00 -0.03 0.01 -0.08 -0.35 0.02 16 1 0.09 0.05 0.14 -0.02 0.00 0.02 -0.22 -0.04 0.21 17 1 0.15 -0.18 -0.17 0.00 0.01 -0.02 0.01 0.05 -0.21 18 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 19 1 0.14 0.25 -0.04 0.01 0.04 0.00 0.09 0.37 -0.01 20 1 -0.07 0.08 -0.21 0.00 0.00 -0.02 0.04 -0.11 -0.24 21 1 -0.02 -0.01 0.15 0.01 0.01 0.03 0.22 0.08 0.26 22 1 0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.02 0.02 0.03 23 6 0.02 0.01 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 24 1 0.02 -0.02 0.14 0.17 -0.15 -0.25 0.09 -0.08 -0.13 25 1 -0.26 0.00 -0.04 0.34 0.12 0.00 0.18 0.06 0.00 26 1 -0.04 -0.11 -0.19 -0.07 -0.09 0.21 -0.04 -0.05 0.11 27 6 -0.02 -0.02 0.01 0.03 -0.01 0.00 0.02 0.00 0.00 28 1 -0.09 0.06 0.13 -0.14 0.16 -0.19 -0.05 0.07 -0.10 29 1 0.08 0.22 -0.17 0.05 0.02 0.19 0.01 -0.02 0.11 30 1 0.25 -0.03 -0.06 -0.31 -0.10 -0.03 -0.18 -0.04 0.00 31 1 0.01 0.02 -0.01 0.00 0.01 -0.04 0.01 0.03 0.01 58 59 60 A A A Frequencies -- 1520.9254 1523.8058 1524.2309 Red. masses -- 1.0480 1.0494 1.0498 Frc consts -- 1.4283 1.4357 1.4370 IR Inten -- 2.3517 0.1352 0.1000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.01 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 0.02 0.00 0.00 0.02 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.02 0.00 0.01 0.00 0.00 0.00 5 1 -0.05 -0.20 -0.03 -0.02 -0.15 0.06 -0.01 0.00 -0.03 6 1 -0.20 -0.01 0.00 -0.23 -0.03 -0.13 0.02 0.00 0.01 7 1 0.08 0.04 -0.06 -0.03 0.18 -0.07 0.03 -0.02 -0.01 8 6 -0.01 -0.03 0.01 -0.03 -0.01 0.02 0.01 0.00 0.00 9 1 0.26 0.00 0.05 0.41 0.04 -0.25 -0.06 -0.01 0.04 10 1 0.06 0.32 -0.19 0.07 0.36 0.02 -0.01 -0.05 -0.01 11 1 -0.24 0.06 -0.05 -0.05 -0.29 -0.12 0.00 0.04 0.02 12 1 0.00 -0.01 -0.06 0.00 0.00 -0.02 -0.01 0.00 0.01 13 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 14 6 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.01 15 1 -0.05 0.10 -0.05 0.08 0.02 0.05 -0.19 -0.06 -0.11 16 1 0.20 0.05 -0.06 -0.11 -0.03 -0.01 0.27 0.09 0.04 17 1 0.08 -0.14 0.04 -0.08 0.11 0.06 0.21 -0.29 -0.12 18 6 0.02 0.01 0.00 -0.01 0.01 -0.01 0.02 -0.02 0.02 19 1 -0.01 -0.26 -0.02 -0.09 -0.02 0.04 0.21 0.05 -0.09 20 1 -0.07 0.13 0.13 0.08 -0.12 0.07 -0.21 0.31 -0.18 21 1 -0.21 -0.08 -0.19 0.12 0.04 0.01 -0.32 -0.11 -0.01 22 1 0.01 0.00 -0.06 -0.01 0.01 0.00 0.01 -0.01 -0.04 23 6 -0.02 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 24 1 0.21 -0.18 -0.19 -0.19 0.16 0.02 -0.18 0.16 -0.03 25 1 0.18 0.15 -0.04 0.08 -0.12 0.06 0.17 -0.12 0.08 26 1 -0.11 -0.19 0.08 0.12 0.24 0.11 0.12 0.25 0.18 27 6 0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 28 1 -0.15 0.15 -0.04 0.13 -0.10 -0.07 0.13 -0.11 -0.05 29 1 0.09 0.17 0.01 -0.10 -0.22 0.11 -0.09 -0.22 0.12 30 1 -0.03 -0.10 -0.07 -0.15 0.06 0.07 -0.14 0.08 0.08 31 1 -0.01 0.00 -0.06 0.00 -0.01 0.04 -0.01 -0.02 0.00 61 62 63 A A A Frequencies -- 1531.0181 1531.4708 1532.1075 Red. masses -- 1.0461 1.0447 1.0543 Frc consts -- 1.4447 1.4437 1.4581 IR Inten -- 6.1825 6.5357 0.4853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 2 7 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 4 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 5 1 -0.07 -0.24 -0.12 0.08 0.27 0.17 0.08 0.32 0.05 6 1 -0.19 0.00 0.08 0.17 -0.01 -0.14 0.31 0.02 0.03 7 1 0.16 -0.04 -0.07 -0.23 0.12 0.06 -0.14 -0.08 0.11 8 6 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.01 9 1 -0.07 0.00 -0.11 0.11 0.00 0.11 0.22 0.02 -0.10 10 1 -0.02 -0.11 0.14 0.03 0.17 -0.17 0.05 0.22 -0.04 11 1 0.14 -0.11 0.00 -0.19 0.12 -0.01 -0.09 -0.11 -0.06 12 1 0.07 0.03 -0.01 0.02 -0.02 0.01 0.05 0.00 0.00 13 6 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.00 14 6 0.00 -0.01 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 15 1 0.08 0.12 0.03 -0.03 0.29 -0.08 0.07 -0.15 0.09 16 1 0.00 -0.01 -0.08 0.33 0.08 -0.20 -0.28 -0.07 0.09 17 1 -0.06 0.05 0.10 0.09 -0.19 0.15 -0.11 0.19 -0.04 18 6 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.02 0.00 0.02 19 1 0.07 0.11 -0.02 0.00 0.26 0.03 0.17 -0.05 -0.08 20 1 -0.04 0.04 -0.10 0.09 -0.15 -0.13 -0.17 0.26 -0.11 21 1 -0.02 -0.01 0.07 0.22 0.08 0.21 -0.30 -0.10 -0.07 22 1 0.01 -0.03 -0.01 -0.06 0.03 0.00 -0.04 0.07 0.00 23 6 -0.02 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 24 1 0.22 -0.19 -0.21 0.09 -0.08 -0.02 0.13 -0.12 0.03 25 1 0.21 0.17 -0.04 -0.03 0.07 -0.04 -0.13 0.09 -0.06 26 1 -0.11 -0.19 0.10 -0.06 -0.12 -0.05 -0.08 -0.17 -0.14 27 6 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 28 1 0.28 -0.30 0.21 0.11 -0.11 0.02 0.10 -0.10 0.00 29 1 -0.15 -0.23 -0.15 -0.07 -0.15 0.02 -0.06 -0.12 0.04 30 1 0.26 0.20 0.10 -0.02 0.08 0.06 -0.02 0.07 0.06 31 1 -0.03 0.01 0.01 0.01 0.04 0.00 -0.03 -0.07 -0.01 64 65 66 A A A Frequencies -- 1536.2246 1540.1794 1541.0966 Red. masses -- 1.0462 1.0585 1.0577 Frc consts -- 1.4547 1.4794 1.4800 IR Inten -- 0.6295 3.5455 3.6199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 0.00 2 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 3 6 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 4 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.02 5 1 0.06 0.12 0.23 0.01 -0.01 0.11 0.04 0.23 -0.11 6 1 -0.04 -0.04 -0.21 -0.09 -0.02 -0.12 0.35 0.05 0.22 7 1 -0.24 0.25 0.01 -0.09 0.14 -0.02 0.03 -0.30 0.13 8 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 9 1 -0.08 -0.02 0.17 -0.03 -0.01 0.12 0.18 0.03 -0.21 10 1 -0.01 -0.02 -0.15 0.00 0.01 -0.10 0.03 0.14 0.08 11 1 -0.12 0.20 0.03 -0.09 0.13 0.02 0.04 -0.23 -0.07 12 1 -0.04 -0.02 0.02 -0.02 -0.01 0.01 0.09 0.01 0.00 13 6 0.00 0.02 -0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 14 6 0.01 0.02 0.00 0.01 -0.02 -0.02 -0.01 0.00 0.01 15 1 -0.09 -0.32 0.01 0.23 0.22 0.11 -0.08 0.00 -0.05 16 1 -0.14 -0.01 0.23 -0.16 -0.07 -0.14 0.10 0.03 -0.01 17 1 0.04 0.00 -0.20 -0.20 0.24 0.24 0.07 -0.10 -0.04 18 6 0.00 0.02 0.00 0.00 -0.02 0.02 0.00 0.00 -0.01 19 1 -0.11 -0.19 0.03 0.21 0.20 -0.08 -0.05 0.02 0.03 20 1 0.06 -0.07 0.17 -0.13 0.17 -0.26 0.05 -0.08 0.03 21 1 0.03 0.01 -0.14 -0.14 -0.04 0.12 0.09 0.03 0.03 22 1 0.03 -0.02 0.02 -0.06 0.07 -0.01 0.01 -0.03 0.01 23 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 24 1 0.00 0.01 -0.14 -0.11 0.10 -0.06 -0.07 0.07 -0.14 25 1 0.21 0.02 0.02 0.18 -0.09 0.06 0.27 -0.05 0.06 26 1 0.02 0.06 0.15 0.08 0.18 0.18 0.06 0.14 0.23 27 6 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 28 1 0.13 -0.15 0.21 -0.12 0.10 0.07 -0.08 0.05 0.16 29 1 -0.05 -0.03 -0.17 0.09 0.23 -0.15 0.07 0.22 -0.22 30 1 0.28 0.11 0.04 0.19 -0.09 -0.09 0.29 -0.04 -0.07 31 1 0.00 0.03 0.03 0.03 0.07 0.00 0.02 0.07 0.01 67 68 69 A A A Frequencies -- 3041.1165 3041.2500 3041.7915 Red. masses -- 1.0364 1.0364 1.0367 Frc consts -- 5.6474 5.6479 5.6513 IR Inten -- 3.2473 6.0038 45.1288 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 0.00 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 0.02 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 5 1 -0.32 0.08 0.02 -0.09 0.02 0.00 0.14 -0.04 -0.01 6 1 0.02 -0.28 0.02 0.01 -0.07 0.01 -0.01 0.13 -0.01 7 1 0.11 0.10 0.16 0.03 0.03 0.05 -0.04 -0.04 -0.06 8 6 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 9 1 -0.04 0.45 0.01 -0.01 0.13 0.00 0.02 -0.21 0.00 10 1 0.45 -0.11 -0.05 0.13 -0.03 -0.01 -0.21 0.05 0.02 11 1 -0.12 -0.13 0.28 -0.03 -0.04 0.08 0.05 0.06 -0.13 12 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.01 -0.04 0.00 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 15 1 0.07 -0.02 -0.08 -0.12 0.04 0.14 0.06 -0.02 -0.07 16 1 -0.04 0.16 -0.01 0.08 -0.29 0.01 -0.04 0.16 -0.01 17 1 -0.10 -0.07 -0.01 0.22 0.15 0.02 -0.11 -0.08 -0.01 18 6 -0.01 0.01 0.01 0.03 -0.01 -0.02 -0.01 0.01 0.01 19 1 -0.08 0.02 -0.14 0.15 -0.04 0.25 -0.08 0.02 -0.14 20 1 0.19 0.13 0.00 -0.33 -0.24 0.00 0.18 0.13 0.00 21 1 0.06 -0.21 0.02 -0.11 0.41 -0.04 0.06 -0.23 0.02 22 1 -0.06 -0.05 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 23 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 0.02 24 1 0.08 0.08 0.01 0.20 0.20 0.03 0.30 0.30 0.04 25 1 0.01 -0.04 -0.07 0.03 -0.10 -0.17 0.04 -0.15 -0.26 26 1 -0.10 0.04 0.00 -0.25 0.12 0.00 -0.37 0.17 0.00 27 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 28 1 -0.06 -0.06 0.00 -0.16 -0.16 -0.01 -0.22 -0.22 -0.02 29 1 0.07 -0.03 -0.01 0.16 -0.08 -0.02 0.24 -0.11 -0.02 30 1 -0.01 0.03 -0.04 -0.02 0.10 -0.11 -0.03 0.13 -0.14 31 1 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.01 0.01 0.00 70 71 72 A A A Frequencies -- 3046.6520 3047.0953 3048.5054 Red. masses -- 1.0418 1.0404 1.0388 Frc consts -- 5.6974 5.6917 5.6879 IR Inten -- 18.6142 22.4154 6.1831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 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 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.02 -0.02 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.02 5 1 0.38 -0.10 -0.02 0.17 -0.05 -0.01 0.28 -0.07 -0.01 6 1 -0.04 0.42 -0.04 -0.01 0.15 -0.01 -0.02 0.24 -0.02 7 1 -0.14 -0.13 -0.21 -0.06 -0.05 -0.09 -0.10 -0.08 -0.14 8 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 9 1 -0.03 0.29 0.01 -0.01 0.09 0.00 -0.02 0.16 0.00 10 1 0.21 -0.05 -0.02 0.10 -0.02 -0.01 0.16 -0.04 -0.02 11 1 -0.06 -0.07 0.15 -0.03 -0.03 0.07 -0.05 -0.05 0.11 12 1 0.02 -0.23 0.01 -0.02 0.12 0.00 -0.02 0.14 -0.01 13 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 14 6 -0.01 0.00 0.00 -0.02 0.01 -0.02 0.02 -0.01 0.02 15 1 -0.03 0.01 0.04 -0.15 0.05 0.18 0.16 -0.05 -0.19 16 1 0.02 -0.07 0.00 0.09 -0.34 0.02 -0.10 0.37 -0.02 17 1 0.08 0.05 0.01 0.30 0.21 0.03 -0.29 -0.20 -0.03 18 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 -0.01 19 1 -0.01 0.00 -0.02 -0.08 0.02 -0.14 0.09 -0.02 0.15 20 1 0.06 0.04 0.00 0.21 0.15 0.00 -0.19 -0.14 0.00 21 1 0.01 -0.03 0.00 0.06 -0.20 0.02 -0.06 0.21 -0.02 22 1 -0.16 -0.12 -0.01 -0.13 -0.09 -0.01 -0.08 -0.06 0.00 23 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 24 1 0.12 0.12 0.02 -0.14 -0.14 -0.02 -0.11 -0.11 -0.02 25 1 0.02 -0.07 -0.12 -0.02 0.07 0.13 -0.02 0.06 0.11 26 1 -0.18 0.09 0.00 0.22 -0.10 0.00 0.15 -0.07 0.00 27 6 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 0.02 0.01 28 1 0.20 0.20 0.01 -0.22 -0.22 -0.02 -0.19 -0.19 -0.01 29 1 -0.26 0.12 0.03 0.29 -0.14 -0.03 0.22 -0.10 -0.02 30 1 0.03 -0.13 0.15 -0.03 0.14 -0.16 -0.02 0.12 -0.13 31 1 0.03 -0.01 0.00 -0.15 0.06 0.01 0.10 -0.04 0.00 73 74 75 A A A Frequencies -- 3058.1810 3059.9392 3064.2321 Red. masses -- 1.0791 1.0804 1.0820 Frc consts -- 5.9461 5.9604 5.9857 IR Inten -- 37.3808 25.7932 7.7435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.01 0.00 0.07 -0.03 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.00 0.00 0.04 0.00 0.00 0.02 0.00 4 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.18 -0.04 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 6 1 0.00 -0.04 0.00 -0.01 0.10 -0.01 -0.01 0.06 -0.01 7 1 -0.06 -0.05 -0.09 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 8 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 -0.04 0.00 -0.01 0.11 0.00 -0.01 0.06 0.00 10 1 0.20 -0.05 -0.02 0.07 -0.02 -0.01 0.02 0.00 0.00 11 1 -0.06 -0.05 0.13 -0.02 -0.02 0.05 -0.01 -0.01 0.02 12 1 -0.08 0.74 -0.03 0.05 -0.43 0.02 0.03 -0.27 0.01 13 6 -0.03 -0.02 0.00 -0.05 -0.04 0.00 -0.02 -0.01 0.00 14 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 -0.03 0.01 0.04 -0.05 0.02 0.06 0.03 -0.01 -0.04 16 1 0.02 -0.08 0.00 0.04 -0.13 0.00 -0.02 0.07 0.00 17 1 -0.03 -0.02 0.00 -0.06 -0.04 -0.01 -0.06 -0.04 -0.01 18 6 0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.02 0.01 -0.04 -0.05 0.02 -0.09 0.03 -0.01 0.06 20 1 -0.03 -0.02 0.00 -0.07 -0.05 0.00 -0.06 -0.05 0.00 21 1 0.02 -0.07 0.01 0.05 -0.14 0.02 -0.02 0.08 -0.01 22 1 0.38 0.28 0.02 0.59 0.43 0.04 0.22 0.16 0.01 23 6 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 24 1 0.10 0.11 0.02 -0.10 -0.10 -0.02 0.06 0.06 0.01 25 1 0.01 -0.05 -0.10 -0.01 0.05 0.09 0.00 -0.03 -0.04 26 1 -0.06 0.02 0.00 0.01 0.00 0.00 0.13 -0.06 0.00 27 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 28 1 0.10 0.10 0.01 -0.10 -0.10 -0.01 0.05 0.06 0.00 29 1 -0.05 0.02 0.01 0.01 0.00 0.00 0.13 -0.06 -0.01 30 1 0.01 -0.06 0.07 -0.01 0.06 -0.07 0.00 -0.03 0.03 31 1 -0.07 0.03 0.00 0.30 -0.13 -0.02 -0.79 0.34 0.04 76 77 78 A A A Frequencies -- 3099.9289 3100.3733 3100.4255 Red. masses -- 1.1017 1.1016 1.1015 Frc consts -- 6.2374 6.2389 6.2385 IR Inten -- 0.1477 0.0272 0.0270 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 0.00 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 -0.04 0.04 -0.01 0.02 -0.03 0.00 5 1 0.00 0.00 0.00 0.40 -0.10 -0.02 -0.21 0.05 0.01 6 1 0.00 0.00 0.00 0.02 -0.41 0.04 -0.02 0.26 -0.02 7 1 0.00 0.00 0.00 0.03 0.04 0.06 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.04 -0.04 -0.01 -0.02 0.03 0.00 9 1 0.00 -0.02 0.00 -0.03 0.43 0.01 0.02 -0.30 -0.01 10 1 0.02 0.00 0.00 -0.41 0.09 0.04 0.27 -0.06 -0.03 11 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.02 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.06 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.04 0.00 -0.05 0.02 -0.01 -0.02 -0.01 0.00 0.01 16 1 0.12 -0.42 0.02 0.01 -0.05 0.00 0.00 0.01 0.00 17 1 -0.39 -0.26 -0.04 -0.02 -0.01 0.00 -0.01 -0.01 0.00 18 6 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 20 1 0.45 0.30 0.00 0.01 0.00 0.00 0.04 0.02 0.00 21 1 -0.16 0.49 -0.05 -0.01 0.02 0.00 -0.01 0.03 0.00 22 1 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.03 0.01 0.00 0.06 0.01 0.00 24 1 0.01 0.01 0.00 -0.17 -0.19 -0.03 -0.29 -0.31 -0.04 25 1 0.00 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 26 1 0.00 0.00 0.00 -0.24 0.12 0.00 -0.40 0.20 0.00 27 6 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.05 -0.01 0.01 28 1 -0.05 -0.05 0.00 0.17 0.18 0.01 0.26 0.28 0.02 29 1 -0.03 0.02 0.00 0.24 -0.12 -0.03 0.37 -0.18 -0.04 30 1 0.01 -0.03 0.03 -0.01 0.02 -0.03 -0.02 0.04 -0.05 31 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 79 80 81 A A A Frequencies -- 3108.2320 3111.9360 3112.1756 Red. masses -- 1.1012 1.1000 1.0999 Frc consts -- 6.2681 6.2761 6.2767 IR Inten -- 0.5325 133.8773 136.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 -0.03 0.03 0.00 0.03 -0.02 0.00 0.03 -0.02 0.01 5 1 0.29 -0.07 -0.02 -0.28 0.07 0.02 -0.29 0.07 0.02 6 1 0.02 -0.31 0.03 -0.01 0.26 -0.03 -0.01 0.24 -0.02 7 1 -0.01 0.01 0.00 -0.03 -0.03 -0.05 -0.05 -0.06 -0.09 8 6 -0.02 0.03 0.00 0.03 -0.03 -0.01 0.02 -0.02 0.00 9 1 0.02 -0.25 -0.01 -0.02 0.28 0.01 -0.02 0.25 0.01 10 1 0.24 -0.05 -0.03 -0.28 0.06 0.03 -0.26 0.06 0.03 11 1 -0.02 -0.01 0.03 -0.01 -0.02 0.03 -0.01 -0.02 0.03 12 1 0.01 -0.10 0.00 -0.01 0.12 0.00 -0.02 0.18 -0.01 13 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 14 6 -0.02 -0.04 0.00 -0.01 -0.05 -0.01 0.00 0.01 0.00 15 1 -0.01 -0.01 0.00 -0.08 0.02 0.09 0.00 0.00 0.00 16 1 -0.10 0.32 -0.02 -0.11 0.38 -0.02 0.02 -0.07 0.00 17 1 0.29 0.19 0.04 0.29 0.19 0.03 -0.07 -0.04 -0.01 18 6 -0.01 -0.03 0.00 -0.01 -0.04 0.01 0.00 0.01 0.00 19 1 0.01 -0.01 0.03 -0.02 0.00 -0.03 0.01 0.00 0.02 20 1 0.21 0.14 0.00 0.28 0.19 0.00 -0.07 -0.05 0.00 21 1 -0.08 0.25 -0.02 -0.10 0.33 -0.03 0.02 -0.08 0.01 22 1 0.09 0.07 0.01 0.18 0.13 0.01 0.00 0.00 0.00 23 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.01 24 1 -0.16 -0.17 -0.02 0.08 0.09 0.01 -0.26 -0.28 -0.04 25 1 0.00 0.02 0.03 0.00 0.00 0.00 0.02 -0.02 -0.04 26 1 -0.21 0.10 0.00 0.10 -0.05 0.00 -0.33 0.16 0.00 27 6 0.04 0.00 0.00 -0.02 -0.01 0.00 0.05 0.02 -0.01 28 1 -0.19 -0.20 -0.02 0.10 0.11 0.01 -0.28 -0.29 -0.03 29 1 -0.26 0.13 0.03 0.09 -0.05 -0.01 -0.31 0.16 0.04 30 1 0.01 0.01 -0.01 -0.01 0.04 -0.05 0.03 -0.08 0.09 31 1 -0.09 0.04 0.00 0.11 -0.05 -0.01 -0.20 0.09 0.01 82 83 84 A A A Frequencies -- 3125.7564 3126.8311 3128.5454 Red. masses -- 1.1021 1.1020 1.1018 Frc consts -- 6.3445 6.3481 6.3536 IR Inten -- 5.4921 5.8563 45.7634 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 0.00 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 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 5 1 0.10 -0.03 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 6 1 -0.02 0.17 -0.02 0.00 -0.02 0.00 0.01 -0.05 0.01 7 1 0.20 0.17 0.31 -0.01 0.00 -0.01 -0.05 -0.04 -0.08 8 6 0.04 0.04 -0.05 -0.01 -0.01 0.01 0.02 0.02 -0.03 9 1 0.03 -0.25 -0.02 -0.01 0.05 0.00 0.02 -0.13 -0.01 10 1 -0.24 0.07 0.02 0.04 -0.01 0.00 -0.16 0.04 0.01 11 1 -0.23 -0.25 0.60 0.04 0.04 -0.10 -0.14 -0.16 0.37 12 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 15 1 0.06 -0.02 -0.07 -0.14 0.05 0.18 -0.06 0.02 0.08 16 1 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 17 1 0.01 0.01 0.00 -0.09 -0.07 -0.01 -0.02 -0.02 0.00 18 6 0.01 0.00 0.01 -0.04 0.01 -0.04 -0.04 0.01 -0.04 19 1 -0.07 0.02 -0.12 0.29 -0.07 0.53 0.26 -0.06 0.48 20 1 -0.04 -0.03 0.00 0.18 0.13 -0.01 0.13 0.10 -0.01 21 1 -0.01 0.04 0.00 0.05 -0.21 0.01 0.05 -0.21 0.01 22 1 -0.02 -0.01 0.00 0.03 0.02 0.00 0.01 0.01 0.00 23 6 -0.01 0.02 0.02 -0.01 0.04 0.04 0.01 -0.04 -0.04 24 1 -0.07 -0.06 -0.01 -0.13 -0.13 -0.01 0.14 0.14 0.01 25 1 0.04 -0.13 -0.24 0.07 -0.24 -0.45 -0.07 0.23 0.43 26 1 0.10 -0.04 0.00 0.17 -0.07 0.01 -0.13 0.06 -0.01 27 6 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.02 -0.01 28 1 0.02 0.01 0.00 0.06 0.05 0.01 -0.02 -0.02 0.00 29 1 -0.10 0.05 0.01 -0.10 0.04 0.01 0.09 -0.04 -0.01 30 1 -0.02 0.11 -0.13 -0.04 0.19 -0.23 0.02 -0.12 0.15 31 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3129.3559 3130.8780 3132.7310 Red. masses -- 1.1012 1.1009 1.1001 Frc consts -- 6.3536 6.3579 6.3609 IR Inten -- 57.9348 48.3790 23.1756 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.05 -0.04 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 5 1 0.17 -0.06 -0.02 0.06 -0.02 -0.01 0.10 -0.03 -0.01 6 1 -0.03 0.32 -0.04 -0.01 0.10 -0.01 -0.01 0.03 -0.01 7 1 0.34 0.30 0.53 0.11 0.10 0.17 0.11 0.10 0.18 8 6 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.02 0.14 0.01 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 0.09 -0.03 -0.01 0.03 -0.01 0.00 0.02 0.00 0.00 11 1 0.10 0.11 -0.26 0.02 0.03 -0.06 0.00 0.00 0.00 12 1 -0.01 0.12 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 6 -0.01 0.00 0.00 -0.03 0.00 0.02 0.06 -0.02 -0.04 15 1 0.04 -0.01 -0.04 0.20 -0.07 -0.24 -0.48 0.16 0.59 16 1 0.00 -0.01 0.00 0.01 -0.05 0.01 -0.05 0.22 -0.02 17 1 0.03 0.02 0.00 0.16 0.12 0.02 -0.23 -0.17 -0.04 18 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 19 1 0.08 -0.02 0.15 0.09 -0.02 0.16 -0.08 0.02 -0.14 20 1 0.05 0.04 0.00 0.08 0.06 0.00 -0.05 -0.04 0.00 21 1 0.01 -0.05 0.00 0.01 -0.05 0.00 -0.02 0.06 0.00 22 1 0.05 0.04 0.00 0.06 0.04 0.00 -0.06 -0.04 0.00 23 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.00 0.00 0.00 24 1 0.07 0.07 0.01 -0.07 -0.07 -0.01 -0.02 -0.02 0.00 25 1 -0.04 0.15 0.29 0.04 -0.14 -0.26 0.01 -0.02 -0.04 26 1 -0.13 0.06 -0.01 0.12 -0.05 0.01 0.01 0.00 0.00 27 6 0.01 -0.01 0.01 -0.02 0.06 -0.04 -0.01 0.03 -0.02 28 1 0.01 0.01 0.00 -0.14 -0.13 -0.02 -0.08 -0.08 -0.01 29 1 -0.13 0.06 0.02 0.26 -0.11 -0.04 0.10 -0.04 -0.01 30 1 -0.02 0.11 -0.13 0.09 -0.44 0.52 0.04 -0.22 0.26 31 1 -0.05 0.02 0.00 0.11 -0.05 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 143.16740 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1551.232364 1552.747918 1933.562294 X 0.999991 0.004147 0.000011 Y -0.004147 0.999991 -0.000130 Z -0.000011 0.000130 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05584 0.05578 0.04479 Rotational constants (GHZ): 1.16342 1.16229 0.93338 Zero-point vibrational energy 764678.0 (Joules/Mol) 182.76243 (Kcal/Mol) Warning -- explicit consideration of 21 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.56 123.60 126.13 177.96 288.70 (Kelvin) 289.69 329.78 332.15 335.75 375.75 378.20 385.19 451.45 483.33 488.14 552.66 555.74 654.89 756.36 798.81 803.24 967.14 1226.02 1227.25 1294.97 1328.70 1329.69 1331.70 1352.80 1357.03 1361.37 1490.04 1492.37 1630.99 1637.25 1639.79 1654.36 1710.56 1710.74 1718.80 1803.35 1805.49 1942.51 1955.53 1960.41 2028.43 2042.50 2044.08 2049.29 2057.25 2059.74 2074.19 2086.90 2088.17 2176.14 2177.26 2178.15 2188.27 2192.41 2193.03 2202.79 2203.44 2204.36 2210.28 2215.97 2217.29 4375.48 4375.67 4376.45 4383.45 4384.09 4386.11 4400.03 4402.56 4408.74 4460.10 4460.74 4460.82 4472.05 4477.38 4477.72 4497.26 4498.81 4501.27 4502.44 4504.63 4507.30 Zero-point correction= 0.291250 (Hartree/Particle) Thermal correction to Energy= 0.304719 Thermal correction to Enthalpy= 0.305663 Thermal correction to Gibbs Free Energy= 0.253155 Sum of electronic and zero-point Energies= -410.060036 Sum of electronic and thermal Energies= -410.046568 Sum of electronic and thermal Enthalpies= -410.045624 Sum of electronic and thermal Free Energies= -410.098132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 191.214 50.630 110.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.788 Rotational 0.889 2.981 29.922 Vibrational 189.436 44.669 39.802 Vibration 1 0.600 1.961 3.816 Vibration 2 0.601 1.959 3.751 Vibration 3 0.601 1.958 3.711 Vibration 4 0.610 1.929 3.042 Vibration 5 0.638 1.839 2.127 Vibration 6 0.638 1.838 2.121 Vibration 7 0.652 1.796 1.885 Vibration 8 0.653 1.794 1.872 Vibration 9 0.654 1.790 1.853 Vibration 10 0.669 1.744 1.654 Vibration 11 0.670 1.741 1.643 Vibration 12 0.673 1.732 1.611 Vibration 13 0.702 1.647 1.342 Vibration 14 0.717 1.604 1.231 Vibration 15 0.719 1.597 1.216 Vibration 16 0.753 1.504 1.023 Vibration 17 0.755 1.500 1.015 Vibration 18 0.814 1.349 0.780 Vibration 19 0.881 1.193 0.597 Vibration 20 0.911 1.128 0.533 Vibration 21 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.360593-116 -116.442983 -268.119877 Total V=0 0.333155D+18 17.522647 40.347385 Vib (Bot) 0.693236-130 -130.159119 -299.702447 Vib (Bot) 1 0.247709D+01 0.393941 0.907083 Vib (Bot) 2 0.239508D+01 0.379319 0.873415 Vib (Bot) 3 0.234627D+01 0.370377 0.852825 Vib (Bot) 4 0.165073D+01 0.217675 0.501216 Vib (Bot) 5 0.993449D+00 -0.002854 -0.006573 Vib (Bot) 6 0.989801D+00 -0.004452 -0.010252 Vib (Bot) 7 0.859588D+00 -0.065709 -0.151302 Vib (Bot) 8 0.852851D+00 -0.069127 -0.159170 Vib (Bot) 9 0.842765D+00 -0.074294 -0.171067 Vib (Bot) 10 0.743294D+00 -0.128840 -0.296664 Vib (Bot) 11 0.737858D+00 -0.132027 -0.304004 Vib (Bot) 12 0.722721D+00 -0.141030 -0.324733 Vib (Bot) 13 0.601310D+00 -0.220902 -0.508645 Vib (Bot) 14 0.554159D+00 -0.256366 -0.590304 Vib (Bot) 15 0.547546D+00 -0.261579 -0.602308 Vib (Bot) 16 0.469339D+00 -0.328513 -0.756430 Vib (Bot) 17 0.466035D+00 -0.331582 -0.763496 Vib (Bot) 18 0.375163D+00 -0.425780 -0.980394 Vib (Bot) 19 0.305437D+00 -0.515078 -1.186010 Vib (Bot) 20 0.281243D+00 -0.550918 -1.268535 Vib (Bot) 21 0.278863D+00 -0.554609 -1.277034 Vib (V=0) 0.640488D+04 3.806511 8.764815 Vib (V=0) 1 0.302705D+01 0.481019 1.107587 Vib (V=0) 2 0.294671D+01 0.469337 1.080689 Vib (V=0) 3 0.289895D+01 0.462241 1.064349 Vib (V=0) 4 0.222479D+01 0.347289 0.799663 Vib (V=0) 5 0.161218D+01 0.207413 0.477586 Vib (V=0) 6 0.160892D+01 0.206535 0.475564 Vib (V=0) 7 0.149443D+01 0.174476 0.401745 Vib (V=0) 8 0.148861D+01 0.172782 0.397845 Vib (V=0) 9 0.147992D+01 0.170240 0.391991 Vib (V=0) 10 0.139582D+01 0.144828 0.333479 Vib (V=0) 11 0.139131D+01 0.143424 0.330246 Vib (V=0) 12 0.137882D+01 0.139508 0.321228 Vib (V=0) 13 0.128203D+01 0.107899 0.248446 Vib (V=0) 14 0.124639D+01 0.095653 0.220248 Vib (V=0) 15 0.124149D+01 0.093943 0.216312 Vib (V=0) 16 0.118577D+01 0.074000 0.170391 Vib (V=0) 17 0.118351D+01 0.073173 0.168486 Vib (V=0) 18 0.112510D+01 0.051190 0.117870 Vib (V=0) 19 0.108591D+01 0.035794 0.082420 Vib (V=0) 20 0.107367D+01 0.030871 0.071083 Vib (V=0) 21 0.107251D+01 0.030400 0.069999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.673320D+08 7.828221 18.025146 Rotational 0.772528D+06 5.887914 13.557424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007929 -0.000008658 -0.000029513 2 7 0.000046530 0.000035453 0.000003416 3 6 0.000012956 -0.000011566 0.000006410 4 6 -0.000007581 -0.000008261 0.000003884 5 1 -0.000006248 -0.000005136 -0.000003094 6 1 -0.000012994 -0.000001486 -0.000015358 7 1 -0.000008285 -0.000004797 -0.000004554 8 6 0.000005051 -0.000008340 0.000008234 9 1 -0.000005885 -0.000009251 0.000008445 10 1 -0.000001216 -0.000009954 0.000005254 11 1 0.000001061 -0.000003926 0.000011370 12 1 -0.000009183 0.000002447 0.000012585 13 6 -0.000019772 0.000014871 -0.000003935 14 6 -0.000013909 0.000009805 0.000003151 15 1 0.000002206 -0.000009584 0.000000811 16 1 -0.000002042 -0.000000537 -0.000002774 17 1 0.000003300 -0.000002492 -0.000013907 18 6 -0.000001500 -0.000008562 0.000013158 19 1 0.000009696 0.000002254 0.000006056 20 1 0.000008816 0.000002420 -0.000010741 21 1 0.000006528 0.000002234 0.000002656 22 1 0.000000031 -0.000011148 0.000002296 23 6 0.000014639 -0.000002488 -0.000005153 24 1 0.000001222 0.000006394 0.000008574 25 1 0.000003547 0.000003610 -0.000000524 26 1 -0.000004255 0.000007552 0.000005380 27 6 0.000008077 0.000010846 0.000002969 28 1 -0.000000970 0.000005196 -0.000007086 29 1 -0.000005764 0.000005776 -0.000013855 30 1 -0.000000017 -0.000001546 0.000003401 31 1 -0.000016108 -0.000001126 0.000002445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046530 RMS 0.000010220 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032062 RMS 0.000008655 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 --- 0.00238 0.00245 0.00250 0.00305 0.00312 Eigenvalues --- 0.00322 0.00465 0.00757 0.00814 0.01394 Eigenvalues --- 0.04125 0.04176 0.04293 0.04615 0.04620 Eigenvalues --- 0.04655 0.04689 0.04706 0.04714 0.04756 Eigenvalues --- 0.04764 0.04805 0.04860 0.04865 0.04875 Eigenvalues --- 0.05261 0.05385 0.05426 0.05641 0.05686 Eigenvalues --- 0.05726 0.12250 0.12269 0.12314 0.12637 Eigenvalues --- 0.12665 0.12694 0.12963 0.13047 0.13290 Eigenvalues --- 0.13339 0.13435 0.14001 0.14578 0.14616 Eigenvalues --- 0.14733 0.14936 0.14963 0.15217 0.18887 Eigenvalues --- 0.18921 0.19343 0.20171 0.20248 0.21247 Eigenvalues --- 0.23023 0.23235 0.26229 0.26321 0.26854 Eigenvalues --- 0.28299 0.28317 0.28381 0.33037 0.33075 Eigenvalues --- 0.33362 0.33446 0.33463 0.33472 0.33583 Eigenvalues --- 0.33599 0.33602 0.33769 0.33778 0.33803 Eigenvalues --- 0.34041 0.34067 0.34074 0.34611 0.34633 Eigenvalues --- 0.34674 0.34759 0.34788 0.34931 0.37421 Eigenvalues --- 0.37550 0.37735 Angle between quadratic step and forces= 64.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00167636 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77110 0.00003 0.00000 0.00029 0.00029 2.77139 R2 2.91095 0.00000 0.00000 -0.00007 -0.00007 2.91088 R3 2.91876 -0.00001 0.00000 -0.00003 -0.00003 2.91873 R4 2.07130 0.00001 0.00000 0.00002 0.00002 2.07132 R5 2.77130 0.00001 0.00000 0.00017 0.00017 2.77147 R6 2.77125 0.00000 0.00000 0.00024 0.00024 2.77149 R7 2.91865 -0.00001 0.00000 0.00001 0.00001 2.91866 R8 2.91125 0.00000 0.00000 -0.00004 -0.00004 2.91121 R9 2.07156 -0.00001 0.00000 -0.00003 -0.00003 2.07153 R10 2.07306 0.00000 0.00000 0.00000 0.00000 2.07305 R11 2.07215 -0.00001 0.00000 -0.00003 -0.00003 2.07213 R12 2.06837 0.00000 0.00000 -0.00003 -0.00003 2.06833 R13 2.07271 0.00000 0.00000 0.00001 0.00001 2.07272 R14 2.07297 0.00000 0.00000 -0.00001 -0.00001 2.07297 R15 2.06842 0.00000 0.00000 -0.00002 -0.00002 2.06840 R16 2.91901 0.00001 0.00000 0.00005 0.00005 2.91906 R17 2.91116 -0.00001 0.00000 -0.00009 -0.00009 2.91106 R18 2.07151 0.00000 0.00000 -0.00001 -0.00001 2.07150 R19 2.06812 0.00001 0.00000 0.00002 0.00002 2.06814 R20 2.07306 0.00000 0.00000 -0.00001 -0.00001 2.07305 R21 2.07179 0.00001 0.00000 0.00000 0.00000 2.07180 R22 2.06832 0.00001 0.00000 0.00001 0.00001 2.06834 R23 2.07278 0.00001 0.00000 0.00003 0.00003 2.07281 R24 2.07297 0.00000 0.00000 -0.00001 -0.00001 2.07296 R25 2.07298 -0.00001 0.00000 -0.00001 -0.00001 2.07298 R26 2.06836 0.00000 0.00000 -0.00001 -0.00001 2.06836 R27 2.07275 -0.00001 0.00000 -0.00002 -0.00002 2.07272 R28 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R29 2.07217 -0.00001 0.00000 -0.00002 -0.00002 2.07215 R30 2.06818 0.00001 0.00000 0.00000 0.00000 2.06818 A1 1.94474 0.00002 0.00000 -0.00019 -0.00019 1.94455 A2 2.01226 -0.00002 0.00000 0.00029 0.00029 2.01255 A3 1.84586 0.00000 0.00000 -0.00003 -0.00003 1.84582 A4 1.92959 -0.00001 0.00000 -0.00007 -0.00007 1.92952 A5 1.85780 0.00000 0.00000 0.00012 0.00012 1.85791 A6 1.86312 0.00000 0.00000 -0.00011 -0.00011 1.86301 A7 2.06951 0.00003 0.00000 -0.00026 -0.00026 2.06925 A8 2.06874 -0.00003 0.00000 -0.00058 -0.00058 2.06817 A9 2.06984 0.00000 0.00000 -0.00031 -0.00031 2.06953 A10 2.01236 -0.00003 0.00000 0.00017 0.00017 2.01253 A11 1.94425 0.00002 0.00000 -0.00010 -0.00010 1.94415 A12 1.84587 0.00000 0.00000 -0.00007 -0.00007 1.84580 A13 1.92928 0.00000 0.00000 -0.00015 -0.00015 1.92913 A14 1.86319 0.00000 0.00000 0.00016 0.00016 1.86334 A15 1.85853 0.00000 0.00000 -0.00001 -0.00001 1.85852 A16 1.92807 0.00000 0.00000 -0.00003 -0.00003 1.92804 A17 1.94614 -0.00001 0.00000 -0.00017 -0.00017 1.94596 A18 1.94480 0.00000 0.00000 0.00015 0.00015 1.94495 A19 1.87178 0.00001 0.00000 0.00007 0.00007 1.87185 A20 1.88511 0.00000 0.00000 -0.00001 -0.00001 1.88511 A21 1.88516 0.00000 0.00000 -0.00001 -0.00001 1.88515 A22 1.94714 -0.00001 0.00000 0.00002 0.00002 1.94717 A23 1.93616 0.00000 0.00000 -0.00011 -0.00011 1.93605 A24 1.92694 0.00001 0.00000 0.00003 0.00003 1.92697 A25 1.87310 0.00000 0.00000 -0.00002 -0.00002 1.87308 A26 1.88292 0.00000 0.00000 0.00003 0.00003 1.88295 A27 1.89550 0.00000 0.00000 0.00005 0.00005 1.89554 A28 2.01148 -0.00001 0.00000 0.00027 0.00027 2.01175 A29 1.94496 -0.00001 0.00000 -0.00036 -0.00036 1.94461 A30 1.84580 0.00001 0.00000 -0.00002 -0.00002 1.84578 A31 1.92871 0.00002 0.00000 0.00011 0.00011 1.92881 A32 1.86429 -0.00001 0.00000 -0.00008 -0.00008 1.86421 A33 1.85834 0.00000 0.00000 0.00007 0.00007 1.85841 A34 1.94433 -0.00001 0.00000 0.00004 0.00004 1.94437 A35 1.92824 0.00000 0.00000 -0.00008 -0.00008 1.92816 A36 1.94529 0.00000 0.00000 0.00008 0.00008 1.94538 A37 1.88575 0.00000 0.00000 -0.00005 -0.00005 1.88570 A38 1.88556 0.00000 0.00000 -0.00003 -0.00003 1.88553 A39 1.87195 0.00000 0.00000 0.00004 0.00004 1.87199 A40 1.92685 0.00000 0.00000 -0.00009 -0.00009 1.92676 A41 1.94759 0.00000 0.00000 -0.00004 -0.00004 1.94756 A42 1.93559 0.00000 0.00000 0.00009 0.00009 1.93568 A43 1.88281 0.00000 0.00000 -0.00007 -0.00007 1.88275 A44 1.89613 0.00000 0.00000 0.00000 0.00000 1.89613 A45 1.87280 0.00000 0.00000 0.00011 0.00011 1.87291 A46 1.93555 -0.00001 0.00000 -0.00002 -0.00002 1.93553 A47 1.92605 0.00000 0.00000 0.00003 0.00003 1.92608 A48 1.94777 0.00000 0.00000 -0.00009 -0.00009 1.94768 A49 1.89624 0.00000 0.00000 0.00001 0.00001 1.89625 A50 1.87301 0.00001 0.00000 0.00010 0.00010 1.87311 A51 1.88320 0.00000 0.00000 -0.00002 -0.00002 1.88318 A52 1.92814 0.00000 0.00000 -0.00017 -0.00017 1.92797 A53 1.94645 0.00000 0.00000 0.00009 0.00009 1.94654 A54 1.94409 0.00000 0.00000 0.00016 0.00016 1.94425 A55 1.87148 0.00000 0.00000 -0.00009 -0.00009 1.87139 A56 1.88527 0.00000 0.00000 -0.00003 -0.00003 1.88524 A57 1.88565 0.00000 0.00000 0.00003 0.00003 1.88568 D1 -1.25254 -0.00002 0.00000 -0.00263 -0.00263 -1.25517 D2 2.30092 0.00000 0.00000 0.00043 0.00043 2.30135 D3 0.96507 -0.00002 0.00000 -0.00266 -0.00266 0.96242 D4 -1.76465 0.00000 0.00000 0.00040 0.00040 -1.76425 D5 3.01899 -0.00002 0.00000 -0.00265 -0.00265 3.01634 D6 0.28927 -0.00001 0.00000 0.00041 0.00041 0.28968 D7 -3.05457 -0.00001 0.00000 -0.00076 -0.00076 -3.05534 D8 -0.95243 -0.00001 0.00000 -0.00075 -0.00075 -0.95318 D9 1.14133 -0.00001 0.00000 -0.00081 -0.00081 1.14052 D10 0.96675 0.00000 0.00000 -0.00093 -0.00093 0.96581 D11 3.06890 0.00000 0.00000 -0.00092 -0.00092 3.06798 D12 -1.12053 0.00000 0.00000 -0.00098 -0.00098 -1.12151 D13 -1.05030 0.00000 0.00000 -0.00083 -0.00083 -1.05113 D14 1.05185 0.00000 0.00000 -0.00082 -0.00082 1.05103 D15 -3.13758 0.00000 0.00000 -0.00088 -0.00088 -3.13846 D16 3.07637 -0.00001 0.00000 -0.00155 -0.00155 3.07483 D17 -1.12725 -0.00001 0.00000 -0.00171 -0.00171 -1.12897 D18 0.98102 -0.00001 0.00000 -0.00150 -0.00150 0.97952 D19 -0.98156 0.00000 0.00000 -0.00164 -0.00164 -0.98320 D20 1.09800 0.00000 0.00000 -0.00180 -0.00180 1.09620 D21 -3.07691 0.00000 0.00000 -0.00159 -0.00159 -3.07850 D22 1.03216 0.00000 0.00000 -0.00160 -0.00160 1.03056 D23 3.11172 0.00000 0.00000 -0.00176 -0.00176 3.10996 D24 -1.06319 0.00000 0.00000 -0.00155 -0.00155 -1.06474 D25 -1.76879 0.00002 0.00000 0.00290 0.00290 -1.76589 D26 2.29756 0.00002 0.00000 0.00305 0.00305 2.30061 D27 0.28528 0.00001 0.00000 0.00315 0.00315 0.28843 D28 0.96067 0.00000 0.00000 -0.00022 -0.00022 0.96045 D29 -1.25616 0.00000 0.00000 -0.00007 -0.00007 -1.25624 D30 3.01474 -0.00001 0.00000 0.00003 0.00003 3.01477 D31 0.96706 0.00000 0.00000 -0.00149 -0.00149 0.96557 D32 -1.24885 -0.00001 0.00000 -0.00156 -0.00156 -1.25041 D33 3.02196 -0.00001 0.00000 -0.00145 -0.00145 3.02051 D34 -1.76258 0.00001 0.00000 0.00155 0.00155 -1.76103 D35 2.30469 0.00000 0.00000 0.00149 0.00149 2.30617 D36 0.29231 0.00000 0.00000 0.00159 0.00159 0.29391 D37 3.07729 0.00000 0.00000 0.00045 0.00045 3.07774 D38 -1.12621 0.00000 0.00000 0.00041 0.00041 -1.12581 D39 0.98172 -0.00001 0.00000 0.00038 0.00038 0.98209 D40 -0.98151 0.00000 0.00000 0.00032 0.00032 -0.98119 D41 1.09817 0.00001 0.00000 0.00028 0.00028 1.09846 D42 -3.07708 0.00000 0.00000 0.00025 0.00025 -3.07683 D43 1.03296 0.00000 0.00000 0.00032 0.00032 1.03328 D44 3.11264 0.00001 0.00000 0.00028 0.00028 3.11292 D45 -1.06262 0.00000 0.00000 0.00025 0.00025 -1.06237 D46 1.13683 -0.00001 0.00000 0.00102 0.00102 1.13784 D47 -3.05897 -0.00001 0.00000 0.00094 0.00094 -3.05803 D48 -0.95677 -0.00001 0.00000 0.00094 0.00094 -0.95583 D49 -1.12452 0.00001 0.00000 0.00099 0.00099 -1.12353 D50 0.96287 0.00001 0.00000 0.00091 0.00091 0.96378 D51 3.06507 0.00001 0.00000 0.00091 0.00091 3.06598 D52 3.14128 0.00000 0.00000 0.00088 0.00088 -3.14102 D53 -1.05451 0.00000 0.00000 0.00080 0.00080 -1.05371 D54 1.04769 0.00000 0.00000 0.00081 0.00081 1.04850 D55 0.97482 0.00000 0.00000 0.00059 0.00059 0.97541 D56 3.07101 0.00000 0.00000 0.00049 0.00049 3.07150 D57 -1.13271 0.00001 0.00000 0.00054 0.00054 -1.13217 D58 -3.08424 0.00000 0.00000 0.00041 0.00041 -3.08383 D59 -0.98805 0.00000 0.00000 0.00032 0.00032 -0.98773 D60 1.09142 0.00000 0.00000 0.00037 0.00037 1.09179 D61 -1.06967 0.00000 0.00000 0.00051 0.00051 -1.06916 D62 1.02652 0.00000 0.00000 0.00041 0.00041 1.02693 D63 3.10599 0.00001 0.00000 0.00046 0.00046 3.10645 D64 -0.95509 0.00000 0.00000 -0.00046 -0.00046 -0.95555 D65 1.13861 -0.00001 0.00000 -0.00063 -0.00063 1.13797 D66 -3.05765 0.00000 0.00000 -0.00046 -0.00046 -3.05811 D67 3.06783 0.00000 0.00000 -0.00062 -0.00062 3.06721 D68 -1.12166 0.00000 0.00000 -0.00080 -0.00080 -1.12246 D69 0.96527 0.00000 0.00000 -0.00062 -0.00062 0.96464 D70 1.04954 0.00000 0.00000 -0.00062 -0.00062 1.04891 D71 -3.13995 -0.00001 0.00000 -0.00080 -0.00080 -3.14075 D72 -1.05303 0.00000 0.00000 -0.00062 -0.00062 -1.05365 Item Value Threshold Converged? 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 24 minutes 48.0 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 07:27:15 2019.