Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379127/Gau-2664.inp" -scrdir="/scratch/webmo-13362/379127/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2665. 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 21-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; ----------------------- C6H13N cyclohexyl amine ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 N 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53521 B2 1.5353 B3 1.53581 B4 1.53929 B5 1.53569 B6 1.11661 B7 1.11599 B8 1.11861 B9 1.46569 B10 1.01983 B11 1.02034 B12 1.11584 B13 1.11646 B14 1.11615 B15 1.11675 B16 1.11608 B17 1.11667 B18 1.11608 B19 1.11664 A1 110.79696 A2 110.96311 A3 111.06804 A4 110.83593 A5 109.83378 A6 109.2032 A7 107.70102 A8 109.99305 A9 132.37758 A10 84.18157 A11 109.397 A12 109.63481 A13 109.45194 A14 109.86905 A15 109.51313 A16 109.9352 A17 109.49655 A18 109.89007 D1 56.5673 D2 -56.27515 D3 -56.66024 D4 178.32273 D5 -64.51241 D6 63.24916 D7 -179.14102 D8 124.37083 D9 -172.23315 D10 64.68725 D11 -178.14343 D12 -64.38011 D13 178.34578 D14 64.2116 D15 -178.40284 D16 64.3157 D17 -178.36834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 estimate D2E/DX2 ! ! R2 R(1,6) 1.5357 estimate D2E/DX2 ! ! R3 R(1,19) 1.1161 estimate D2E/DX2 ! ! R4 R(1,20) 1.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.5353 estimate D2E/DX2 ! ! R6 R(2,17) 1.1161 estimate D2E/DX2 ! ! R7 R(2,18) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5358 estimate D2E/DX2 ! ! R9 R(3,15) 1.1162 estimate D2E/DX2 ! ! R10 R(3,16) 1.1167 estimate D2E/DX2 ! ! R11 R(4,5) 1.5393 estimate D2E/DX2 ! ! R12 R(4,13) 1.1158 estimate D2E/DX2 ! ! R13 R(4,14) 1.1165 estimate D2E/DX2 ! ! R14 R(5,6) 1.5397 estimate D2E/DX2 ! ! R15 R(5,9) 1.1186 estimate D2E/DX2 ! ! R16 R(5,10) 1.4657 estimate D2E/DX2 ! ! R17 R(6,7) 1.1166 estimate D2E/DX2 ! ! R18 R(6,8) 1.116 estimate D2E/DX2 ! ! R19 R(10,11) 1.0198 estimate D2E/DX2 ! ! R20 R(10,12) 1.0203 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.8359 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4965 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.8901 estimate D2E/DX2 ! ! A4 A(6,1,19) 109.5559 estimate D2E/DX2 ! ! A5 A(6,1,20) 109.932 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.0516 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.797 estimate D2E/DX2 ! ! A8 A(1,2,17) 109.5131 estimate D2E/DX2 ! ! A9 A(1,2,18) 109.9352 estimate D2E/DX2 ! ! A10 A(3,2,17) 109.4837 estimate D2E/DX2 ! ! A11 A(3,2,18) 109.9558 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.079 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9631 estimate D2E/DX2 ! ! A14 A(2,3,15) 109.4519 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.8691 estimate D2E/DX2 ! ! A16 A(4,3,15) 109.4912 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.9323 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.0489 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.068 estimate D2E/DX2 ! ! A20 A(3,4,13) 109.397 estimate D2E/DX2 ! ! A21 A(3,4,14) 109.6348 estimate D2E/DX2 ! ! A22 A(5,4,13) 109.4782 estimate D2E/DX2 ! ! A23 A(5,4,14) 110.0741 estimate D2E/DX2 ! ! A24 A(13,4,14) 107.1013 estimate D2E/DX2 ! ! A25 A(4,5,6) 110.6858 estimate D2E/DX2 ! ! A26 A(4,5,9) 109.1486 estimate D2E/DX2 ! ! A27 A(4,5,10) 111.094 estimate D2E/DX2 ! ! A28 A(6,5,9) 107.701 estimate D2E/DX2 ! ! A29 A(6,5,10) 109.9931 estimate D2E/DX2 ! ! A30 A(9,5,10) 108.116 estimate D2E/DX2 ! ! A31 A(1,6,5) 111.067 estimate D2E/DX2 ! ! A32 A(1,6,7) 109.8338 estimate D2E/DX2 ! ! A33 A(1,6,8) 109.2032 estimate D2E/DX2 ! ! A34 A(5,6,7) 109.9094 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.6437 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.096 estimate D2E/DX2 ! ! A37 A(5,10,11) 132.3776 estimate D2E/DX2 ! ! A38 A(5,10,12) 84.1816 estimate D2E/DX2 ! ! A39 A(11,10,12) 74.8836 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.6602 estimate D2E/DX2 ! ! D2 D(6,1,2,17) 64.2116 estimate D2E/DX2 ! ! D3 D(6,1,2,18) -178.4028 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 64.3157 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -174.8125 estimate D2E/DX2 ! ! D6 D(19,1,2,18) -57.4269 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -178.3683 estimate D2E/DX2 ! ! D8 D(20,1,2,17) -57.4965 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 59.889 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 56.528 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 178.3227 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.5124 estimate D2E/DX2 ! ! D13 D(19,1,6,5) -64.4129 estimate D2E/DX2 ! ! D14 D(19,1,6,7) 57.3819 estimate D2E/DX2 ! ! D15 D(19,1,6,8) 174.5467 estimate D2E/DX2 ! ! D16 D(20,1,6,5) 178.2115 estimate D2E/DX2 ! ! D17 D(20,1,6,7) -59.9937 estimate D2E/DX2 ! ! D18 D(20,1,6,8) 57.1711 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.5673 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -64.3801 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 178.3458 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -64.322 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 174.7306 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 57.4565 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 178.2978 estimate D2E/DX2 ! ! D26 D(18,2,3,15) 57.3504 estimate D2E/DX2 ! ! D27 D(18,2,3,16) -59.9237 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -56.2751 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 64.6872 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -178.1434 estimate D2E/DX2 ! ! D31 D(15,3,4,5) 64.6491 estimate D2E/DX2 ! ! D32 D(15,3,4,13) -174.3885 estimate D2E/DX2 ! ! D33 D(15,3,4,14) -57.2192 estimate D2E/DX2 ! ! D34 D(16,3,4,5) -178.0166 estimate D2E/DX2 ! ! D35 D(16,3,4,13) -57.0542 estimate D2E/DX2 ! ! D36 D(16,3,4,14) 60.1151 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.8316 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -62.5374 estimate D2E/DX2 ! ! D39 D(3,4,5,10) 178.3362 estimate D2E/DX2 ! ! D40 D(13,4,5,6) -65.083 estimate D2E/DX2 ! ! D41 D(13,4,5,9) 176.5481 estimate D2E/DX2 ! ! D42 D(13,4,5,10) 57.4216 estimate D2E/DX2 ! ! D43 D(14,4,5,6) 177.4434 estimate D2E/DX2 ! ! D44 D(14,4,5,9) 59.0744 estimate D2E/DX2 ! ! D45 D(14,4,5,10) -60.052 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -55.9967 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -177.7473 estimate D2E/DX2 ! ! D48 D(4,5,6,8) 64.7842 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 63.2492 estimate D2E/DX2 ! ! D50 D(9,5,6,7) -58.5014 estimate D2E/DX2 ! ! D51 D(9,5,6,8) -175.9699 estimate D2E/DX2 ! ! D52 D(10,5,6,1) -179.141 estimate D2E/DX2 ! ! D53 D(10,5,6,7) 59.1084 estimate D2E/DX2 ! ! D54 D(10,5,6,8) -58.36 estimate D2E/DX2 ! ! D55 D(4,5,10,11) 1.4662 estimate D2E/DX2 ! ! D56 D(4,5,10,12) 64.8623 estimate D2E/DX2 ! ! D57 D(6,5,10,11) 124.3708 estimate D2E/DX2 ! ! D58 D(6,5,10,12) -172.2331 estimate D2E/DX2 ! ! D59 D(9,5,10,11) -118.2772 estimate D2E/DX2 ! ! D60 D(9,5,10,12) -54.8812 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.535208 3 6 0 1.435268 0.000000 2.080329 4 6 0 2.229484 1.196855 1.536742 5 6 0 2.229248 1.207965 -0.002504 6 6 0 0.788823 1.199054 -0.546235 7 1 0 0.803862 1.165976 -1.662257 8 1 0 0.271263 2.143278 -0.252949 9 1 0 2.739556 0.285332 -0.376179 10 7 0 2.953698 2.371501 -0.521731 11 1 0 3.453516 3.131760 -0.061042 12 1 0 3.764218 1.931223 -0.085485 13 1 0 1.777855 2.144214 1.915733 14 1 0 3.277508 1.156652 1.919510 15 1 0 1.944324 -0.948969 1.786878 16 1 0 1.417339 0.030319 3.196518 17 1 0 -0.539789 0.902929 1.908004 18 1 0 -0.552284 -0.892739 1.915947 19 1 0 0.455987 -0.948137 -0.372492 20 1 0 -1.049604 0.029898 -0.379900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535208 0.000000 3 C 2.527402 1.535302 0.000000 4 C 2.960513 2.530427 1.535815 0.000000 5 C 2.535495 2.965348 2.535306 1.539286 0.000000 6 C 1.535691 2.528316 2.958793 2.532647 1.539658 7 H 2.183757 3.497068 3.970532 3.502420 2.188211 8 H 2.175134 2.804413 3.375313 2.816619 2.184316 9 H 2.779945 3.352609 2.795892 2.179522 1.118615 10 N 3.823684 4.310377 3.834105 2.478223 1.465688 11 H 4.662448 4.927749 4.297291 2.791957 2.281062 12 H 4.231580 4.530519 3.720803 2.350814 1.698859 13 H 3.380600 2.811267 2.177639 1.115836 2.181731 14 H 3.970443 3.496797 2.181181 1.116459 2.189891 15 H 2.806042 2.178136 1.116151 2.179093 2.816990 16 H 3.496784 2.183968 1.116745 2.185233 3.504253 17 H 2.178792 1.116078 2.178493 2.809466 3.377966 18 H 2.184686 1.116675 2.185033 3.499776 3.978735 19 H 1.116082 2.178580 2.806116 3.375123 2.816047 20 H 1.116641 2.184079 3.496886 3.973377 3.504446 6 7 8 9 10 6 C 0.000000 7 H 1.116614 0.000000 8 H 1.115995 1.795810 0.000000 9 H 2.160825 2.485245 3.091864 0.000000 10 N 2.462096 2.715859 2.705511 2.102176 0.000000 11 H 3.327364 3.667270 3.337763 2.951474 1.019826 12 H 3.098602 3.440279 3.503390 1.960458 1.020342 13 H 2.816522 3.835053 2.640645 3.103735 2.715787 14 H 3.503605 4.352938 3.838036 2.513718 2.745973 15 H 3.375293 4.203591 4.064729 2.614327 4.168217 16 H 3.971042 5.027302 4.204392 3.818043 4.654773 17 H 2.806455 3.823789 2.620304 4.043887 4.501641 18 H 3.498072 4.345225 3.820961 4.180658 5.374891 19 H 2.179770 2.500796 3.099236 2.595408 4.157022 20 H 2.185042 2.523975 2.495432 3.797762 4.640006 11 12 13 14 15 11 H 0.000000 12 H 1.240331 0.000000 13 H 2.773216 2.827698 0.000000 14 H 2.802608 2.203827 1.795620 0.000000 15 H 4.727030 3.887578 3.100338 2.495718 0.000000 16 H 4.937271 4.460137 2.497786 2.521826 1.795495 17 H 4.979088 4.853438 2.629130 3.825737 3.100809 18 H 6.012612 5.532873 3.827875 4.343653 2.500575 19 H 5.072251 4.395165 4.067670 4.200522 2.622599 20 H 5.477345 5.184072 4.211269 5.027997 3.823181 16 17 18 19 20 16 H 0.000000 17 H 2.500414 0.000000 18 H 2.524146 1.795729 0.000000 19 H 3.823533 3.101400 2.501326 0.000000 20 H 4.344718 2.501319 2.523786 1.795387 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.244193 -1.213545 0.218923 2 6 0 -1.870226 0.090569 -0.295117 3 6 0 -1.089303 1.309107 0.217208 4 6 0 0.390644 1.221562 -0.183819 5 6 0 1.024685 -0.086512 0.322477 6 6 0 0.234356 -1.306257 -0.185606 7 1 0 0.680529 -2.245158 0.222098 8 1 0 0.307724 -1.364125 -1.297681 9 1 0 0.991713 -0.101541 1.440505 10 7 0 2.426358 -0.188865 -0.093546 11 1 0 3.034504 0.437720 -0.620419 12 1 0 2.556335 0.624465 0.508697 13 1 0 0.476988 1.271088 -1.295207 14 1 0 0.943479 2.099827 0.227891 15 1 0 -1.171335 1.362531 1.329057 16 1 0 -1.539186 2.246728 -0.189720 17 1 0 -1.869079 0.090055 -1.411194 18 1 0 -2.935995 0.155985 0.031715 19 1 0 -1.330599 -1.255227 1.330874 20 1 0 -1.805357 -2.089827 -0.186183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2096199 2.2143666 1.6004124 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 329.1524114748 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.34D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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=38603515. 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) = -291.147850461 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29921 -10.22083 -10.18360 -10.18307 -10.18058 Alpha occ. eigenvalues -- -10.17925 -10.17359 -0.90526 -0.81265 -0.73496 Alpha occ. eigenvalues -- -0.71626 -0.60547 -0.59508 -0.55073 -0.48344 Alpha occ. eigenvalues -- -0.46036 -0.44080 -0.43335 -0.40219 -0.39485 Alpha occ. eigenvalues -- -0.37307 -0.35845 -0.33972 -0.32558 -0.31933 Alpha occ. eigenvalues -- -0.30839 -0.28840 -0.22694 Alpha virt. eigenvalues -- 0.07179 0.08124 0.10055 0.11474 0.13201 Alpha virt. eigenvalues -- 0.15745 0.16088 0.16665 0.17345 0.17641 Alpha virt. eigenvalues -- 0.17950 0.18274 0.19961 0.22394 0.24439 Alpha virt. eigenvalues -- 0.25274 0.26511 0.28098 0.28786 0.31318 Alpha virt. eigenvalues -- 0.52798 0.53003 0.54654 0.55600 0.56190 Alpha virt. eigenvalues -- 0.57321 0.61146 0.64183 0.65504 0.67338 Alpha virt. eigenvalues -- 0.69730 0.70785 0.71641 0.73451 0.77205 Alpha virt. eigenvalues -- 0.80845 0.81343 0.83053 0.84198 0.84665 Alpha virt. eigenvalues -- 0.85582 0.87662 0.89650 0.90290 0.91686 Alpha virt. eigenvalues -- 0.92405 0.93278 0.95198 0.96306 0.96934 Alpha virt. eigenvalues -- 0.97824 1.02305 1.15645 1.18677 1.22049 Alpha virt. eigenvalues -- 1.32161 1.35682 1.37254 1.39875 1.46217 Alpha virt. eigenvalues -- 1.56788 1.58799 1.69832 1.71746 1.72824 Alpha virt. eigenvalues -- 1.74252 1.80152 1.86793 1.87800 1.90261 Alpha virt. eigenvalues -- 1.91813 1.93666 1.97897 1.98932 2.01446 Alpha virt. eigenvalues -- 2.04939 2.07748 2.09274 2.13390 2.19673 Alpha virt. eigenvalues -- 2.25047 2.27311 2.28896 2.33677 2.36388 Alpha virt. eigenvalues -- 2.37747 2.39536 2.45263 2.52203 2.57495 Alpha virt. eigenvalues -- 2.62818 2.65270 2.72154 2.73695 2.82441 Alpha virt. eigenvalues -- 2.86333 3.75431 4.14312 4.25303 4.27053 Alpha virt. eigenvalues -- 4.54900 4.56131 4.60510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034758 0.375178 -0.050134 -0.007132 -0.037240 0.353462 2 C 0.375178 5.002586 0.387013 -0.047531 -0.013990 -0.041774 3 C -0.050134 0.387013 5.047766 0.317478 -0.031806 -0.011037 4 C -0.007132 -0.047531 0.317478 5.169254 0.368323 -0.048673 5 C -0.037240 -0.013990 -0.031806 0.368323 4.865420 0.382293 6 C 0.353462 -0.041774 -0.011037 -0.048673 0.382293 5.045543 7 H -0.031630 0.004649 -0.000079 0.005518 -0.028667 0.361598 8 H -0.038190 -0.005185 -0.000234 -0.007523 -0.037107 0.366024 9 H -0.001811 -0.000601 0.000275 -0.059912 0.389054 -0.049523 10 N 0.003325 0.000090 0.006856 -0.067762 0.304667 -0.056164 11 H -0.000093 0.000012 0.000375 -0.001617 -0.040521 0.000807 12 H -0.000598 0.000042 -0.001148 0.000888 -0.062385 0.012768 13 H -0.000331 -0.004709 -0.035858 0.365132 -0.036127 -0.006423 14 H -0.000046 0.004742 -0.028748 0.356315 -0.039307 0.005194 15 H -0.004962 -0.040134 0.371043 -0.041273 -0.005577 -0.000610 16 H 0.005162 -0.033752 0.359330 -0.026448 0.003804 -0.000064 17 H -0.040418 0.370084 -0.040679 -0.004824 -0.000984 -0.004357 18 H -0.032868 0.366046 -0.033502 0.004874 0.000257 0.004625 19 H 0.368471 -0.041052 -0.004893 -0.001043 -0.006211 -0.038928 20 H 0.366414 -0.032985 0.004830 0.000162 0.004478 -0.030351 7 8 9 10 11 12 1 C -0.031630 -0.038190 -0.001811 0.003325 -0.000093 -0.000598 2 C 0.004649 -0.005185 -0.000601 0.000090 0.000012 0.000042 3 C -0.000079 -0.000234 0.000275 0.006856 0.000375 -0.001148 4 C 0.005518 -0.007523 -0.059912 -0.067762 -0.001617 0.000888 5 C -0.028667 -0.037107 0.389054 0.304667 -0.040521 -0.062385 6 C 0.361598 0.366024 -0.049523 -0.056164 0.000807 0.012768 7 H 0.593763 -0.033458 -0.005435 0.001447 -0.000303 0.000014 8 H -0.033458 0.610229 0.005966 -0.000230 0.000701 -0.000446 9 H -0.005435 0.005966 0.641948 -0.039519 0.006855 -0.031132 10 N 0.001447 -0.000230 -0.039519 7.039637 0.291112 0.234842 11 H -0.000303 0.000701 0.006855 0.291112 0.512461 -0.074545 12 H 0.000014 -0.000446 -0.031132 0.234842 -0.074545 0.647486 13 H -0.000064 0.005088 0.005882 -0.001451 0.002897 -0.002111 14 H -0.000166 -0.000065 -0.005122 -0.002817 0.001021 0.009472 15 H -0.000030 0.000146 0.004986 0.000035 0.000010 -0.000019 16 H 0.000014 -0.000039 -0.000163 -0.000148 -0.000009 0.000002 17 H -0.000038 0.005037 0.000151 -0.000020 0.000000 0.000002 18 H -0.000156 -0.000021 -0.000014 0.000003 0.000000 -0.000001 19 H -0.004029 0.005697 0.005632 -0.000005 0.000002 -0.000006 20 H -0.002695 -0.004526 -0.000183 -0.000089 0.000001 0.000010 13 14 15 16 17 18 1 C -0.000331 -0.000046 -0.004962 0.005162 -0.040418 -0.032868 2 C -0.004709 0.004742 -0.040134 -0.033752 0.370084 0.366046 3 C -0.035858 -0.028748 0.371043 0.359330 -0.040679 -0.033502 4 C 0.365132 0.356315 -0.041273 -0.026448 -0.004824 0.004874 5 C -0.036127 -0.039307 -0.005577 0.003804 -0.000984 0.000257 6 C -0.006423 0.005194 -0.000610 -0.000064 -0.004357 0.004625 7 H -0.000064 -0.000166 -0.000030 0.000014 -0.000038 -0.000156 8 H 0.005088 -0.000065 0.000146 -0.000039 0.005037 -0.000021 9 H 0.005882 -0.005122 0.004986 -0.000163 0.000151 -0.000014 10 N -0.001451 -0.002817 0.000035 -0.000148 -0.000020 0.000003 11 H 0.002897 0.001021 0.000010 -0.000009 0.000000 0.000000 12 H -0.002111 0.009472 -0.000019 0.000002 0.000002 -0.000001 13 H 0.603251 -0.037075 0.005521 -0.004297 0.004958 -0.000019 14 H -0.037075 0.629216 -0.003787 -0.003285 -0.000020 -0.000160 15 H 0.005521 -0.003787 0.617258 -0.035079 0.005705 -0.003986 16 H -0.004297 -0.003285 -0.035079 0.614693 -0.003942 -0.002464 17 H 0.004958 -0.000020 0.005705 -0.003942 0.616287 -0.034998 18 H -0.000019 -0.000160 -0.003986 -0.002464 -0.034998 0.611765 19 H 0.000157 -0.000026 0.005235 -0.000056 0.005712 -0.003881 20 H -0.000047 0.000012 -0.000048 -0.000168 -0.003960 -0.002418 19 20 1 C 0.368471 0.366414 2 C -0.041052 -0.032985 3 C -0.004893 0.004830 4 C -0.001043 0.000162 5 C -0.006211 0.004478 6 C -0.038928 -0.030351 7 H -0.004029 -0.002695 8 H 0.005697 -0.004526 9 H 0.005632 -0.000183 10 N -0.000005 -0.000089 11 H 0.000002 0.000001 12 H -0.000006 0.000010 13 H 0.000157 -0.000047 14 H -0.000026 0.000012 15 H 0.005235 -0.000048 16 H -0.000056 -0.000168 17 H 0.005712 -0.003960 18 H -0.003881 -0.002418 19 H 0.619812 -0.034951 20 H -0.034951 0.607407 Mulliken charges: 1 1 C -0.261317 2 C -0.248728 3 C -0.256849 4 C -0.274203 5 C 0.021625 6 C -0.244411 7 H 0.139750 8 H 0.128134 9 H 0.132666 10 N -0.713807 11 H 0.300834 12 H 0.266866 13 H 0.135624 14 H 0.114652 15 H 0.125567 16 H 0.126907 17 H 0.126305 18 H 0.126919 19 H 0.124362 20 H 0.129105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007850 2 C 0.004495 3 C -0.004375 4 C -0.023927 5 C 0.154291 6 C 0.023473 10 N -0.146108 Electronic spatial extent (au): = 833.2023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5496 Y= 1.7111 Z= 0.0457 Tot= 1.7977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5615 YY= -46.0539 ZZ= -45.0169 XY= 5.7539 XZ= -0.4830 YZ= 0.0145 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3508 YY= 0.1569 ZZ= 1.1939 XY= 5.7539 XZ= -0.4830 YZ= 0.0145 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6231 YYY= 0.0027 ZZZ= -0.0686 XYY= 1.3832 XXY= 17.2835 XXZ= -3.3546 XZZ= 2.0412 YZZ= 0.3721 YYZ= -0.2646 XYZ= -0.1029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -639.4603 YYYY= -366.3001 ZZZZ= -108.5329 XXXY= 53.0515 XXXZ= -17.0307 YYYX= 3.9543 YYYZ= -0.5896 ZZZX= -0.6881 ZZZY= -0.0414 XXYY= -170.3429 XXZZ= -125.7329 YYZZ= -80.3982 XXYZ= -0.1869 YYXZ= 2.2846 ZZXY= 1.6245 N-N= 3.291524114748D+02 E-N=-1.332056909781D+03 KE= 2.882305248598D+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 -0.009241120 -0.003508035 -0.004965301 2 6 -0.008172568 -0.006390729 0.005200043 3 6 0.001941415 -0.004660825 0.013271164 4 6 -0.000036113 -0.005835106 0.008627403 5 6 -0.042073818 0.016671002 0.020596928 6 6 -0.005839822 0.000299029 -0.007996892 7 1 0.001944851 0.002758666 0.012298136 8 1 0.006769413 -0.007649321 -0.002789556 9 1 -0.004000298 0.011781510 0.002398598 10 7 0.062860284 -0.025411499 -0.020098378 11 1 -0.054219753 0.037157552 0.023257261 12 1 0.041383623 -0.022564839 -0.032915425 13 1 0.004706719 -0.008080583 -0.005502661 14 1 -0.008423103 0.001517128 -0.003495517 15 1 -0.004644001 0.008149303 0.003384576 16 1 0.001176501 -0.001986741 -0.011249786 17 1 0.004468032 -0.008367482 -0.003150274 18 1 0.004924321 0.009971558 -0.002929095 19 1 -0.004790625 0.007806245 0.003227450 20 1 0.011266064 -0.001656833 0.002831328 ------------------------------------------------------------------- Cartesian Forces: Max 0.062860284 RMS 0.017146085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035713214 RMS 0.009782266 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00470 0.00479 0.00583 0.00823 0.01844 Eigenvalues --- 0.01899 0.03176 0.03702 0.03903 0.03944 Eigenvalues --- 0.04199 0.04748 0.04764 0.04816 0.05355 Eigenvalues --- 0.05489 0.05546 0.06002 0.06480 0.07987 Eigenvalues --- 0.07993 0.08011 0.08014 0.08014 0.08235 Eigenvalues --- 0.08542 0.11971 0.12003 0.14063 0.15844 Eigenvalues --- 0.16000 0.16000 0.17246 0.21041 0.27231 Eigenvalues --- 0.27260 0.27674 0.28766 0.28784 0.28899 Eigenvalues --- 0.31705 0.31896 0.31903 0.31907 0.31910 Eigenvalues --- 0.31926 0.31957 0.31965 0.31965 0.31973 Eigenvalues --- 0.31990 0.36261 0.44284 0.44366 RFO step: Lambda=-7.58046884D-02 EMin= 4.69637333D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.06349460 RMS(Int)= 0.01288906 Iteration 2 RMS(Cart)= 0.01102404 RMS(Int)= 0.00679383 Iteration 3 RMS(Cart)= 0.00083612 RMS(Int)= 0.00677626 Iteration 4 RMS(Cart)= 0.00004326 RMS(Int)= 0.00677622 Iteration 5 RMS(Cart)= 0.00000253 RMS(Int)= 0.00677622 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00677622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90112 -0.00012 0.00000 0.00017 0.00013 2.90126 R2 2.90203 0.00239 0.00000 0.00480 0.00480 2.90683 R3 2.10909 -0.00967 0.00000 -0.01962 -0.01962 2.08947 R4 2.11015 -0.01160 0.00000 -0.02357 -0.02357 2.08658 R5 2.90130 -0.00034 0.00000 -0.00073 -0.00077 2.90053 R6 2.10908 -0.00998 0.00000 -0.02025 -0.02025 2.08883 R7 2.11021 -0.01141 0.00000 -0.02319 -0.02319 2.08702 R8 2.90227 0.00168 0.00000 0.00415 0.00415 2.90642 R9 2.10922 -0.00994 0.00000 -0.02017 -0.02017 2.08904 R10 2.11034 -0.01132 0.00000 -0.02300 -0.02300 2.08734 R11 2.90883 0.00436 0.00000 0.00924 0.00928 2.91811 R12 2.10863 -0.01063 0.00000 -0.02157 -0.02157 2.08706 R13 2.10980 -0.00916 0.00000 -0.01861 -0.01861 2.09119 R14 2.90953 -0.00147 0.00000 -0.00329 -0.00325 2.90628 R15 2.11388 -0.01234 0.00000 -0.02521 -0.02521 2.08867 R16 2.76975 0.02667 0.00000 0.04882 0.04882 2.81857 R17 2.11009 -0.01235 0.00000 -0.02509 -0.02509 2.08501 R18 2.10892 -0.01035 0.00000 -0.02099 -0.02099 2.08793 R19 1.92719 0.01163 0.00000 0.01797 0.01797 1.94517 R20 1.92817 0.02854 0.00000 0.04417 0.04417 1.97233 A1 1.93445 0.00106 0.00000 0.00580 0.00578 1.94023 A2 1.91108 -0.00058 0.00000 -0.00415 -0.00414 1.90693 A3 1.91794 0.00025 0.00000 0.00303 0.00302 1.92096 A4 1.91211 -0.00022 0.00000 -0.00136 -0.00134 1.91077 A5 1.91868 -0.00004 0.00000 0.00056 0.00054 1.91921 A6 1.86840 -0.00054 0.00000 -0.00428 -0.00428 1.86412 A7 1.93377 0.00061 0.00000 0.00076 0.00068 1.93445 A8 1.91136 -0.00108 0.00000 -0.00359 -0.00357 1.90779 A9 1.91873 0.00115 0.00000 0.00572 0.00573 1.92447 A10 1.91085 -0.00041 0.00000 -0.00209 -0.00207 1.90878 A11 1.91909 0.00010 0.00000 0.00228 0.00228 1.92137 A12 1.86888 -0.00043 0.00000 -0.00326 -0.00327 1.86562 A13 1.93667 -0.00225 0.00000 -0.00262 -0.00262 1.93405 A14 1.91030 0.00101 0.00000 -0.00072 -0.00073 1.90957 A15 1.91758 0.00059 0.00000 0.00385 0.00385 1.92142 A16 1.91098 0.00004 0.00000 -0.00116 -0.00116 1.90982 A17 1.91868 0.00176 0.00000 0.00529 0.00529 1.92397 A18 1.86836 -0.00111 0.00000 -0.00474 -0.00473 1.86362 A19 1.93850 0.00555 0.00000 0.01803 0.01811 1.95661 A20 1.90934 -0.00087 0.00000 0.00027 0.00033 1.90967 A21 1.91349 -0.00059 0.00000 -0.00008 -0.00011 1.91338 A22 1.91076 -0.00270 0.00000 -0.01267 -0.01274 1.89802 A23 1.92116 -0.00232 0.00000 -0.00563 -0.00573 1.91543 A24 1.86927 0.00073 0.00000 -0.00064 -0.00070 1.86857 A25 1.93183 -0.00486 0.00000 -0.01168 -0.01188 1.91995 A26 1.90500 -0.00158 0.00000 -0.00765 -0.00753 1.89747 A27 1.93896 0.01044 0.00000 0.04128 0.04133 1.98029 A28 1.87974 0.00176 0.00000 -0.00025 -0.00040 1.87934 A29 1.91974 -0.00106 0.00000 0.00059 0.00041 1.92015 A30 1.88698 -0.00499 0.00000 -0.02401 -0.02393 1.86305 A31 1.93849 0.00340 0.00000 0.01168 0.01178 1.95026 A32 1.91696 0.00082 0.00000 0.00625 0.00626 1.92322 A33 1.90596 0.00043 0.00000 0.00466 0.00468 1.91064 A34 1.91828 -0.00276 0.00000 -0.01062 -0.01073 1.90755 A35 1.91364 -0.00222 0.00000 -0.01063 -0.01072 1.90292 A36 1.86918 0.00022 0.00000 -0.00179 -0.00190 1.86728 A37 2.31042 -0.03571 0.00000 -0.16012 -0.15592 2.15451 A38 1.46925 0.03462 0.00000 0.19022 0.22059 1.68983 A39 1.30697 0.00205 0.00000 0.10624 0.16188 1.46885 D1 -0.98891 0.00118 0.00000 0.00767 0.00768 -0.98123 D2 1.12070 0.00036 0.00000 0.00320 0.00320 1.12391 D3 -3.11372 -0.00013 0.00000 0.00046 0.00047 -3.11325 D4 1.12252 0.00120 0.00000 0.00698 0.00697 1.12950 D5 -3.05105 0.00038 0.00000 0.00250 0.00250 -3.04856 D6 -1.00229 -0.00010 0.00000 -0.00023 -0.00024 -1.00252 D7 -3.11311 0.00036 0.00000 0.00110 0.00110 -3.11201 D8 -1.00350 -0.00046 0.00000 -0.00337 -0.00338 -1.00688 D9 1.04526 -0.00095 0.00000 -0.00610 -0.00611 1.03915 D10 0.98660 -0.00014 0.00000 -0.00429 -0.00429 0.98231 D11 3.11232 -0.00082 0.00000 -0.00570 -0.00568 3.10664 D12 -1.12595 0.00018 0.00000 -0.00155 -0.00157 -1.12753 D13 -1.12422 0.00004 0.00000 -0.00194 -0.00194 -1.12616 D14 1.00150 -0.00063 0.00000 -0.00336 -0.00333 0.99817 D15 3.04642 0.00036 0.00000 0.00080 0.00078 3.04719 D16 3.11038 0.00085 0.00000 0.00373 0.00373 3.11411 D17 -1.04709 0.00018 0.00000 0.00232 0.00234 -1.04475 D18 0.99782 0.00117 0.00000 0.00647 0.00645 1.00427 D19 0.98729 -0.00223 0.00000 -0.01157 -0.01158 0.97571 D20 -1.12364 -0.00150 0.00000 -0.00797 -0.00797 -1.13162 D21 3.11272 -0.00110 0.00000 -0.00405 -0.00405 3.10867 D22 -1.12263 -0.00101 0.00000 -0.00621 -0.00621 -1.12884 D23 3.04962 -0.00028 0.00000 -0.00261 -0.00261 3.04702 D24 1.00281 0.00012 0.00000 0.00132 0.00132 1.00413 D25 3.11188 -0.00031 0.00000 -0.00235 -0.00235 3.10953 D26 1.00095 0.00042 0.00000 0.00126 0.00125 1.00220 D27 -1.04587 0.00082 0.00000 0.00518 0.00518 -1.04069 D28 -0.98219 -0.00004 0.00000 0.00526 0.00527 -0.97692 D29 1.12901 -0.00041 0.00000 0.00118 0.00121 1.13022 D30 -3.10919 -0.00038 0.00000 0.00051 0.00050 -3.10869 D31 1.12834 -0.00019 0.00000 0.00192 0.00192 1.13026 D32 -3.04365 -0.00057 0.00000 -0.00216 -0.00213 -3.04579 D33 -0.99866 -0.00053 0.00000 -0.00283 -0.00285 -1.00151 D34 -3.10698 -0.00048 0.00000 -0.00142 -0.00142 -3.10840 D35 -0.99578 -0.00086 0.00000 -0.00550 -0.00547 -1.00126 D36 1.04921 -0.00082 0.00000 -0.00617 -0.00619 1.04301 D37 0.97444 -0.00196 0.00000 -0.01313 -0.01310 0.96134 D38 -1.09148 -0.00023 0.00000 -0.00111 -0.00112 -1.09260 D39 3.11255 0.00054 0.00000 0.00811 0.00810 3.12065 D40 -1.13591 -0.00267 0.00000 -0.01668 -0.01661 -1.15252 D41 3.08134 -0.00094 0.00000 -0.00466 -0.00462 3.07672 D42 1.00220 -0.00017 0.00000 0.00455 0.00459 1.00679 D43 3.09697 -0.00058 0.00000 -0.00503 -0.00502 3.09195 D44 1.03104 0.00115 0.00000 0.00699 0.00696 1.03801 D45 -1.04810 0.00192 0.00000 0.01621 0.01618 -1.03193 D46 -0.97733 0.00404 0.00000 0.01771 0.01762 -0.95970 D47 -3.10228 0.00262 0.00000 0.00927 0.00924 -3.09304 D48 1.13070 0.00530 0.00000 0.02404 0.02391 1.15461 D49 1.10391 0.00039 0.00000 0.00151 0.00154 1.10545 D50 -1.02104 -0.00103 0.00000 -0.00692 -0.00685 -1.02789 D51 -3.07125 0.00165 0.00000 0.00784 0.00783 -3.06342 D52 -3.12660 -0.00516 0.00000 -0.02707 -0.02704 3.12955 D53 1.03164 -0.00657 0.00000 -0.03551 -0.03542 0.99621 D54 -1.01857 -0.00390 0.00000 -0.02074 -0.02074 -1.03932 D55 0.02559 -0.03069 0.00000 -0.23742 -0.22222 -0.19663 D56 1.13206 0.02980 0.00000 0.21392 0.19824 1.33030 D57 2.17068 -0.03048 0.00000 -0.22366 -0.20812 1.96257 D58 -3.00604 0.03002 0.00000 0.22768 0.21235 -2.79368 D59 -2.06433 -0.03184 0.00000 -0.23753 -0.22196 -2.28629 D60 -0.95786 0.02866 0.00000 0.21380 0.19851 -0.75935 Item Value Threshold Converged? Maximum Force 0.035713 0.000450 NO RMS Force 0.009782 0.000300 NO Maximum Displacement 0.525446 0.001800 NO RMS Displacement 0.069464 0.001200 NO Predicted change in Energy=-4.780729D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002805 0.002893 0.007219 2 6 0 -0.017405 -0.005492 1.542405 3 6 0 1.411847 -0.013396 2.101932 4 6 0 2.218548 1.177412 1.557236 5 6 0 2.241150 1.206498 0.013477 6 6 0 0.804021 1.195452 -0.534059 7 1 0 0.834156 1.165877 -1.636589 8 1 0 0.303032 2.138372 -0.250007 9 1 0 2.746255 0.293492 -0.351106 10 7 0 2.992385 2.366407 -0.547682 11 1 0 3.307898 3.165695 0.018996 12 1 0 3.950087 1.994605 -0.363539 13 1 0 1.774525 2.119960 1.923570 14 1 0 3.253874 1.133783 1.945549 15 1 0 1.912373 -0.957245 1.817859 16 1 0 1.387278 0.014765 3.205872 17 1 0 -0.549086 0.892090 1.907762 18 1 0 -0.575388 -0.882797 1.914832 19 1 0 0.443284 -0.940446 -0.358419 20 1 0 -1.035758 0.039190 -0.381215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535278 0.000000 3 C 2.527713 1.534893 0.000000 4 C 2.952365 2.529618 1.538013 0.000000 5 C 2.546378 2.984562 2.556859 1.544198 0.000000 6 C 1.538229 2.535491 2.962975 2.524822 1.537939 7 H 2.180629 3.493318 3.962443 3.480976 2.168871 8 H 2.172550 2.812753 3.375085 2.803351 2.166591 9 H 2.787504 3.363419 2.809309 2.168307 1.105274 10 N 3.855552 4.364998 3.896411 2.538348 1.491523 11 H 4.578670 4.840955 4.247382 2.739733 2.230793 12 H 4.441817 4.834667 4.068571 2.712085 1.919302 13 H 3.363522 2.806038 2.171303 1.104425 2.168088 14 H 3.954997 3.487369 2.175670 1.106612 2.182613 15 H 2.805029 2.169274 1.105475 2.172194 2.836489 16 H 3.487672 2.177308 1.104572 2.181916 3.512934 17 H 2.168215 1.105361 2.168609 2.804296 3.387120 18 H 2.179744 1.104405 2.177147 3.489759 3.989134 19 H 1.105701 2.167835 2.801940 3.362532 2.824889 20 H 1.104169 2.177005 3.487056 3.955205 3.500931 6 7 8 9 10 6 C 0.000000 7 H 1.103338 0.000000 8 H 1.104886 1.774951 0.000000 9 H 2.149250 2.463665 3.063191 0.000000 10 N 2.481986 2.699063 2.715369 2.096711 0.000000 11 H 3.233748 3.586033 3.187001 2.949910 1.029337 12 H 3.250454 3.466478 3.651652 2.084022 1.043714 13 H 2.799381 3.803854 2.624894 3.074800 2.766045 14 H 3.486265 4.322937 3.812760 2.497677 2.793553 15 H 3.375510 4.195642 4.055724 2.638960 4.220056 16 H 3.965009 5.008037 4.198619 3.817931 4.711237 17 H 2.808099 3.814544 2.633495 4.039811 4.554650 18 H 3.495563 4.335490 3.819112 4.189444 5.417592 19 H 2.173256 2.494613 3.083917 2.612725 4.179594 20 H 2.178323 2.518326 2.493219 3.790672 4.655060 11 12 13 14 15 11 H 0.000000 12 H 1.389314 0.000000 13 H 2.659360 3.159058 0.000000 14 H 2.800570 2.560784 1.778061 0.000000 15 H 4.709781 4.198118 3.082104 2.487636 0.000000 16 H 4.875789 4.819590 2.495216 2.514915 1.774009 17 H 4.859325 5.159157 2.628133 3.810820 3.080081 18 H 5.921520 5.826692 3.812967 4.327908 2.490763 19 H 5.020842 4.572987 4.042989 4.184509 2.625774 20 H 5.366801 5.355614 4.187998 5.001291 3.810549 16 17 18 19 20 16 H 0.000000 17 H 2.490842 0.000000 18 H 2.514849 1.775096 0.000000 19 H 3.808901 3.078728 2.491724 0.000000 20 H 4.328844 2.490723 2.516711 1.774197 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.224436 -1.232556 0.218614 2 6 0 -1.888959 0.055672 -0.287308 3 6 0 -1.136270 1.293618 0.219489 4 6 0 0.346835 1.234405 -0.183471 5 6 0 1.032574 -0.057322 0.312265 6 6 0 0.258327 -1.288864 -0.186838 7 1 0 0.728562 -2.202571 0.214878 8 1 0 0.337377 -1.342337 -1.287594 9 1 0 1.007832 -0.070410 1.417185 10 7 0 2.466123 -0.159320 -0.086703 11 1 0 2.910031 0.466849 -0.772554 12 1 0 2.838327 0.518848 0.613933 13 1 0 0.430475 1.280903 -1.283742 14 1 0 0.877248 2.117805 0.220083 15 1 0 -1.216172 1.346850 1.320787 16 1 0 -1.604051 2.211533 -0.178873 17 1 0 -1.891986 0.055589 -1.392665 18 1 0 -2.944123 0.094392 0.036484 19 1 0 -1.307392 -1.277339 1.320289 20 1 0 -1.757406 -2.114594 -0.177799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2333275 2.1661066 1.5779422 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9250910523 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.51D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000459 -0.002132 -0.008670 Ang= -1.02 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=38603515. 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) = -291.198190815 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.003315834 0.000285678 -0.001235418 2 6 -0.002912652 -0.003951092 0.001631149 3 6 -0.000382574 -0.000040966 0.004318495 4 6 0.004561053 -0.003751768 0.001673444 5 6 -0.016148622 0.017855817 0.015000647 6 6 -0.001292092 -0.000290625 -0.004324767 7 1 0.000557881 0.001795135 0.004432880 8 1 0.002148083 -0.002404129 -0.001144256 9 1 -0.000794887 0.005295268 0.000355465 10 7 0.059953847 -0.019901958 -0.001060973 11 1 -0.044173184 0.008494209 0.016063576 12 1 -0.000901573 -0.007715450 -0.029030991 13 1 0.001484320 -0.002198955 -0.001613683 14 1 -0.003723347 0.001454566 -0.001682098 15 1 -0.001629951 0.002884688 0.001219327 16 1 0.001049330 -0.000518786 -0.004280254 17 1 0.001447977 -0.003074975 -0.000877282 18 1 0.001572583 0.003739805 -0.001106159 19 1 -0.001795863 0.002777564 0.000947635 20 1 0.004295504 -0.000734026 0.000713264 ------------------------------------------------------------------- Cartesian Forces: Max 0.059953847 RMS 0.011749348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051608967 RMS 0.006486186 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.03D-02 DEPred=-4.78D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 5.0454D-01 1.8586D+00 Trust test= 1.05D+00 RLast= 6.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00475 0.00577 0.00821 0.01823 Eigenvalues --- 0.01887 0.03413 0.03670 0.03819 0.03884 Eigenvalues --- 0.04146 0.04742 0.04785 0.04816 0.05318 Eigenvalues --- 0.05465 0.05581 0.05990 0.06538 0.08000 Eigenvalues --- 0.08001 0.08056 0.08109 0.08173 0.08301 Eigenvalues --- 0.08589 0.11470 0.11992 0.12071 0.14139 Eigenvalues --- 0.16019 0.17158 0.18547 0.21511 0.27277 Eigenvalues --- 0.27336 0.27666 0.28767 0.28801 0.28916 Eigenvalues --- 0.31711 0.31896 0.31905 0.31908 0.31914 Eigenvalues --- 0.31926 0.31959 0.31965 0.31968 0.31981 Eigenvalues --- 0.32273 0.38439 0.44342 0.49564 RFO step: Lambda=-2.07232561D-02 EMin= 4.66390491D-03 Quartic linear search produced a step of 0.60130. Iteration 1 RMS(Cart)= 0.06503439 RMS(Int)= 0.02747580 Iteration 2 RMS(Cart)= 0.03133967 RMS(Int)= 0.01462595 Iteration 3 RMS(Cart)= 0.01126007 RMS(Int)= 0.01301352 Iteration 4 RMS(Cart)= 0.00115962 RMS(Int)= 0.01299191 Iteration 5 RMS(Cart)= 0.00012557 RMS(Int)= 0.01299169 Iteration 6 RMS(Cart)= 0.00001493 RMS(Int)= 0.01299168 Iteration 7 RMS(Cart)= 0.00000181 RMS(Int)= 0.01299168 Iteration 8 RMS(Cart)= 0.00000022 RMS(Int)= 0.01299168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90126 0.00023 0.00008 0.00185 0.00192 2.90317 R2 2.90683 0.00016 0.00288 -0.00111 0.00177 2.90860 R3 2.08947 -0.00341 -0.01179 -0.00941 -0.02121 2.06827 R4 2.08658 -0.00429 -0.01417 -0.01221 -0.02638 2.06020 R5 2.90053 0.00060 -0.00046 0.00346 0.00297 2.90350 R6 2.08883 -0.00348 -0.01218 -0.00954 -0.02172 2.06711 R7 2.08702 -0.00414 -0.01394 -0.01164 -0.02558 2.06144 R8 2.90642 0.00013 0.00250 -0.00045 0.00206 2.90849 R9 2.08904 -0.00352 -0.01213 -0.00974 -0.02187 2.06718 R10 2.08734 -0.00431 -0.01383 -0.01247 -0.02630 2.06103 R11 2.91811 -0.00089 0.00558 -0.00824 -0.00264 2.91547 R12 2.08706 -0.00301 -0.01297 -0.00704 -0.02001 2.06705 R13 2.09119 -0.00413 -0.01119 -0.01295 -0.02414 2.06705 R14 2.90628 -0.00091 -0.00195 -0.00371 -0.00564 2.90064 R15 2.08867 -0.00485 -0.01516 -0.01431 -0.02947 2.05920 R16 2.81857 -0.00211 0.02936 -0.02109 0.00827 2.82684 R17 2.08501 -0.00446 -0.01508 -0.01251 -0.02760 2.05741 R18 2.08793 -0.00332 -0.01262 -0.00862 -0.02124 2.06669 R19 1.94517 0.00190 0.01081 0.00239 0.01320 1.95836 R20 1.97233 -0.00319 0.02656 -0.01988 0.00668 1.97901 A1 1.94023 0.00064 0.00347 0.00217 0.00560 1.94582 A2 1.90693 -0.00044 -0.00249 -0.00064 -0.00311 1.90382 A3 1.92096 0.00048 0.00181 0.00363 0.00543 1.92639 A4 1.91077 -0.00024 -0.00081 -0.00284 -0.00363 1.90714 A5 1.91921 -0.00021 0.00032 -0.00187 -0.00159 1.91762 A6 1.86412 -0.00028 -0.00257 -0.00059 -0.00317 1.86095 A7 1.93445 -0.00033 0.00041 0.00046 0.00078 1.93523 A8 1.90779 -0.00018 -0.00215 -0.00148 -0.00360 1.90419 A9 1.92447 0.00055 0.00345 0.00140 0.00484 1.92930 A10 1.90878 -0.00013 -0.00124 -0.00234 -0.00357 1.90521 A11 1.92137 0.00044 0.00137 0.00358 0.00494 1.92632 A12 1.86562 -0.00037 -0.00196 -0.00177 -0.00372 1.86189 A13 1.93405 -0.00002 -0.00158 0.00287 0.00130 1.93535 A14 1.90957 -0.00004 -0.00044 0.00019 -0.00027 1.90930 A15 1.92142 0.00053 0.00231 0.00399 0.00631 1.92773 A16 1.90982 -0.00023 -0.00070 -0.00254 -0.00325 1.90657 A17 1.92397 0.00006 0.00318 -0.00422 -0.00107 1.92291 A18 1.86362 -0.00031 -0.00284 -0.00043 -0.00328 1.86035 A19 1.95661 0.00073 0.01089 -0.00415 0.00675 1.96336 A20 1.90967 -0.00017 0.00020 -0.00329 -0.00302 1.90665 A21 1.91338 0.00083 -0.00007 0.01040 0.01031 1.92369 A22 1.89802 -0.00067 -0.00766 -0.00148 -0.00919 1.88883 A23 1.91543 -0.00060 -0.00344 -0.00107 -0.00463 1.91080 A24 1.86857 -0.00017 -0.00042 -0.00037 -0.00085 1.86772 A25 1.91995 0.00026 -0.00714 0.00702 -0.00023 1.91972 A26 1.89747 -0.00082 -0.00453 0.00270 -0.00173 1.89574 A27 1.98029 0.00294 0.02485 -0.00293 0.02203 2.00232 A28 1.87934 0.00083 -0.00024 0.01869 0.01824 1.89758 A29 1.92015 -0.00161 0.00025 -0.01723 -0.01711 1.90305 A30 1.86305 -0.00173 -0.01439 -0.00707 -0.02134 1.84171 A31 1.95026 0.00024 0.00708 -0.00308 0.00405 1.95431 A32 1.92322 0.00080 0.00376 0.00595 0.00974 1.93296 A33 1.91064 0.00054 0.00281 -0.00045 0.00238 1.91302 A34 1.90755 -0.00056 -0.00645 0.00090 -0.00565 1.90190 A35 1.90292 -0.00068 -0.00645 -0.00074 -0.00726 1.89566 A36 1.86728 -0.00037 -0.00114 -0.00263 -0.00389 1.86339 A37 2.15451 -0.05161 -0.09375 -0.38172 -0.43507 1.71944 A38 1.68983 0.01964 0.13264 0.06906 0.22629 1.91613 A39 1.46885 0.01836 0.09734 0.08862 0.29295 1.76179 D1 -0.98123 0.00074 0.00462 0.00720 0.01183 -0.96939 D2 1.12391 0.00026 0.00193 0.00362 0.00556 1.12947 D3 -3.11325 0.00003 0.00028 0.00141 0.00170 -3.11155 D4 1.12950 0.00056 0.00419 0.00462 0.00881 1.13831 D5 -3.04856 0.00008 0.00150 0.00104 0.00254 -3.04602 D6 -1.00252 -0.00015 -0.00014 -0.00117 -0.00132 -1.00385 D7 -3.11201 0.00025 0.00066 0.00562 0.00627 -3.10574 D8 -1.00688 -0.00023 -0.00203 0.00204 0.00000 -1.00688 D9 1.03915 -0.00047 -0.00367 -0.00017 -0.00386 1.03529 D10 0.98231 -0.00062 -0.00258 -0.00482 -0.00742 0.97489 D11 3.10664 -0.00062 -0.00342 -0.00161 -0.00501 3.10163 D12 -1.12753 -0.00028 -0.00095 -0.00158 -0.00254 -1.13006 D13 -1.12616 -0.00032 -0.00117 -0.00353 -0.00471 -1.13087 D14 0.99817 -0.00032 -0.00200 -0.00033 -0.00230 0.99587 D15 3.04719 0.00002 0.00047 -0.00029 0.00017 3.04736 D16 3.11411 0.00028 0.00224 -0.00005 0.00217 3.11627 D17 -1.04475 0.00028 0.00141 0.00315 0.00458 -1.04017 D18 1.00427 0.00062 0.00388 0.00319 0.00705 1.01132 D19 0.97571 -0.00096 -0.00696 -0.00607 -0.01303 0.96267 D20 -1.13162 -0.00064 -0.00480 -0.00485 -0.00965 -1.14127 D21 3.10867 -0.00054 -0.00243 -0.00676 -0.00918 3.09949 D22 -1.12884 -0.00045 -0.00373 -0.00300 -0.00674 -1.13558 D23 3.04702 -0.00012 -0.00157 -0.00179 -0.00335 3.04367 D24 1.00413 -0.00003 0.00080 -0.00370 -0.00289 1.00124 D25 3.10953 -0.00019 -0.00142 -0.00155 -0.00297 3.10656 D26 1.00220 0.00014 0.00075 -0.00034 0.00042 1.00262 D27 -1.04069 0.00023 0.00311 -0.00225 0.00088 -1.03981 D28 -0.97692 0.00046 0.00317 0.00315 0.00636 -0.97056 D29 1.13022 -0.00003 0.00073 -0.00367 -0.00291 1.12731 D30 -3.10869 0.00015 0.00030 0.00000 0.00028 -3.10842 D31 1.13026 0.00024 0.00116 0.00355 0.00474 1.13500 D32 -3.04579 -0.00024 -0.00128 -0.00326 -0.00453 -3.05032 D33 -1.00151 -0.00007 -0.00171 0.00040 -0.00135 -1.00286 D34 -3.10840 -0.00023 -0.00085 -0.00096 -0.00178 -3.11018 D35 -1.00126 -0.00072 -0.00329 -0.00777 -0.01105 -1.01231 D36 1.04301 -0.00055 -0.00372 -0.00411 -0.00786 1.03515 D37 0.96134 -0.00048 -0.00788 0.00339 -0.00449 0.95685 D38 -1.09260 -0.00115 -0.00067 -0.02482 -0.02543 -1.11803 D39 3.12065 -0.00026 0.00487 -0.01595 -0.01107 3.10958 D40 -1.15252 -0.00029 -0.00999 0.01120 0.00124 -1.15128 D41 3.07672 -0.00095 -0.00278 -0.01701 -0.01970 3.05702 D42 1.00679 -0.00006 0.00276 -0.00814 -0.00534 1.00144 D43 3.09195 0.00064 -0.00302 0.01309 0.01001 3.10196 D44 1.03801 -0.00002 0.00419 -0.01512 -0.01093 1.02708 D45 -1.03193 0.00087 0.00973 -0.00625 0.00343 -1.02850 D46 -0.95970 0.00092 0.01060 -0.00331 0.00722 -0.95248 D47 -3.09304 0.00014 0.00555 -0.00942 -0.00389 -3.09693 D48 1.15461 0.00129 0.01438 -0.00636 0.00791 1.16252 D49 1.10545 0.00056 0.00093 0.01479 0.01582 1.12127 D50 -1.02789 -0.00021 -0.00412 0.00868 0.00472 -1.02317 D51 -3.06342 0.00093 0.00471 0.01174 0.01651 -3.04691 D52 3.12955 -0.00188 -0.01626 0.00769 -0.00859 3.12096 D53 0.99621 -0.00266 -0.02130 0.00158 -0.01970 0.97651 D54 -1.03932 -0.00151 -0.01247 0.00464 -0.00791 -1.04723 D55 -0.19663 -0.01666 -0.13362 -0.08256 -0.18367 -0.38031 D56 1.33030 0.01360 0.11920 0.03461 0.12100 1.45130 D57 1.96257 -0.01542 -0.12514 -0.08867 -0.18125 1.78131 D58 -2.79368 0.01484 0.12769 0.02850 0.12342 -2.67026 D59 -2.28629 -0.01624 -0.13347 -0.07942 -0.17997 -2.46626 D60 -0.75935 0.01402 0.11936 0.03775 0.12470 -0.63465 Item Value Threshold Converged? Maximum Force 0.051609 0.000450 NO RMS Force 0.006486 0.000300 NO Maximum Displacement 0.615058 0.001800 NO RMS Displacement 0.092336 0.001200 NO Predicted change in Energy=-3.925711D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001826 0.019514 0.008708 2 6 0 -0.021658 0.012114 1.544804 3 6 0 1.405255 -0.008224 2.114215 4 6 0 2.233826 1.164660 1.560451 5 6 0 2.266213 1.188111 0.018170 6 6 0 0.835092 1.193036 -0.536767 7 1 0 0.877077 1.163642 -1.624295 8 1 0 0.358543 2.139119 -0.264942 9 1 0 2.774387 0.290350 -0.332814 10 7 0 3.023248 2.334191 -0.574381 11 1 0 2.982423 2.979988 0.235087 12 1 0 4.045792 2.109297 -0.597911 13 1 0 1.801237 2.107346 1.907853 14 1 0 3.256446 1.120441 1.946161 15 1 0 1.890376 -0.951001 1.845048 16 1 0 1.381273 0.029633 3.203947 17 1 0 -0.536900 0.909574 1.899262 18 1 0 -0.590340 -0.842106 1.914804 19 1 0 0.429231 -0.923134 -0.347137 20 1 0 -1.013075 0.070562 -0.386167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536294 0.000000 3 C 2.530523 1.536465 0.000000 4 C 2.949762 2.532947 1.539104 0.000000 5 C 2.548168 2.991310 2.562396 1.542800 0.000000 6 C 1.539165 2.541955 2.965774 2.521029 1.534955 7 H 2.177566 3.489546 3.953315 3.461702 2.151276 8 H 2.166762 2.818490 3.371510 2.792547 2.150296 9 H 2.806614 3.379457 2.819862 2.154316 1.089681 10 N 3.850547 4.376578 3.915783 2.559003 1.495900 11 H 4.207091 4.421328 3.866264 2.369051 1.941863 12 H 4.592259 5.053074 4.337275 2.972219 2.096435 13 H 3.347189 2.800848 2.162180 1.093836 2.152231 14 H 3.944404 3.483597 2.174635 1.093837 2.168477 15 H 2.807253 2.161854 1.093902 2.162169 2.838052 16 H 3.480306 2.172850 1.090653 2.171684 3.503479 17 H 2.157922 1.093869 2.158825 2.802995 3.387260 18 H 2.173995 1.090867 2.171986 3.482613 3.984834 19 H 1.094479 2.158108 2.801417 3.354749 2.822287 20 H 1.090208 2.171398 3.479431 3.940652 3.487998 6 7 8 9 10 6 C 0.000000 7 H 1.088736 0.000000 8 H 1.093646 1.751650 0.000000 9 H 2.148791 2.455676 3.042837 0.000000 10 N 2.468132 2.660555 2.689695 2.073058 0.000000 11 H 2.898273 3.344981 2.800328 2.756800 1.036320 12 H 3.339442 3.462439 3.702373 2.235020 1.047248 13 H 2.783085 3.771037 2.608335 3.044516 2.776014 14 H 3.468884 4.290853 3.784775 2.472884 2.807258 15 H 3.373953 4.187461 4.043193 2.658103 4.234326 16 H 3.955345 4.985189 4.186776 3.810173 4.720469 17 H 2.810150 3.805172 2.645255 4.041066 4.563232 18 H 3.490538 4.324530 3.813053 4.201860 5.416910 19 H 2.163066 2.487233 3.064171 2.640550 4.170218 20 H 2.167567 2.510071 2.484946 3.794208 4.631559 11 12 13 14 15 11 H 0.000000 12 H 1.607091 0.000000 13 H 2.225950 3.364058 0.000000 14 H 2.541806 2.841338 1.758716 0.000000 15 H 4.386025 4.469820 3.060290 2.483394 0.000000 16 H 4.481340 5.087120 2.484577 2.507621 1.751409 17 H 4.409277 5.355023 2.627092 3.799492 3.058815 18 H 5.494951 6.043032 3.797230 4.318604 2.484085 19 H 4.700227 4.726313 4.018853 4.174753 2.634654 20 H 4.981437 5.458334 4.163095 4.977028 3.801571 16 17 18 19 20 16 H 0.000000 17 H 2.481106 0.000000 18 H 2.511787 1.752564 0.000000 19 H 3.797940 3.055902 2.482432 0.000000 20 H 4.315494 2.480699 2.511202 1.751913 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.195533 -1.251675 0.216594 2 6 0 -1.893345 0.024061 -0.279144 3 6 0 -1.163273 1.278630 0.224619 4 6 0 0.322481 1.246869 -0.175839 5 6 0 1.038316 -0.029459 0.312831 6 6 0 0.290194 -1.273936 -0.184837 7 1 0 0.782232 -2.162792 0.206544 8 1 0 0.375377 -1.320065 -1.274185 9 1 0 1.037440 -0.033263 1.402506 10 7 0 2.476205 -0.132270 -0.086697 11 1 0 2.457156 0.514389 -0.896283 12 1 0 3.070390 0.408061 0.585399 13 1 0 0.402997 1.288110 -1.265927 14 1 0 0.838749 2.127677 0.216749 15 1 0 -1.241790 1.331603 1.314413 16 1 0 -1.638959 2.179000 -0.165995 17 1 0 -1.899088 0.026938 -1.372994 18 1 0 -2.936553 0.038179 0.039458 19 1 0 -1.275911 -1.302819 1.306919 20 1 0 -1.698516 -2.136074 -0.175071 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2525981 2.1691025 1.5807947 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.7137071050 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.47D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000931 -0.003987 -0.008005 Ang= -1.03 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=38603515. 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) = -291.216934443 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.002412839 0.004042161 0.002820481 2 6 0.004290053 -0.000465609 -0.003022506 3 6 -0.002548821 0.004315790 -0.004185153 4 6 0.003538791 -0.004679150 -0.004794069 5 6 0.001406565 -0.003260322 -0.009242204 6 6 0.001535600 -0.005517401 0.002961415 7 1 0.000122535 0.000442158 -0.004631957 8 1 -0.001711394 0.003901311 0.000817857 9 1 -0.000921039 -0.008692945 -0.000779014 10 7 0.011732386 0.003127492 0.030576415 11 1 0.002941710 0.009656507 -0.017033734 12 1 -0.018497922 -0.001163891 -0.000685080 13 1 -0.002007981 0.004383155 0.002049958 14 1 0.003106108 0.000271384 0.001757058 15 1 0.001607893 -0.003161372 -0.000966027 16 1 0.000267741 0.000456865 0.004384134 17 1 -0.001988308 0.003055170 0.001592483 18 1 -0.002141583 -0.003516460 0.001367306 19 1 0.001276341 -0.003132478 -0.001373613 20 1 -0.004421515 -0.000062364 -0.001613751 ------------------------------------------------------------------- Cartesian Forces: Max 0.030576415 RMS 0.006293923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032139526 RMS 0.004003084 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.87D-02 DEPred=-3.93D-02 R= 4.77D-01 Trust test= 4.77D-01 RLast= 6.95D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00471 0.00572 0.00821 0.01811 Eigenvalues --- 0.01879 0.03615 0.03748 0.03835 0.04096 Eigenvalues --- 0.04741 0.04745 0.04812 0.05341 0.05457 Eigenvalues --- 0.05583 0.05953 0.06556 0.07002 0.08017 Eigenvalues --- 0.08022 0.08115 0.08188 0.08262 0.08444 Eigenvalues --- 0.08710 0.12015 0.12105 0.13906 0.14159 Eigenvalues --- 0.16218 0.17356 0.19397 0.21380 0.27294 Eigenvalues --- 0.27328 0.27663 0.28767 0.28794 0.28912 Eigenvalues --- 0.31744 0.31898 0.31905 0.31909 0.31920 Eigenvalues --- 0.31932 0.31959 0.31965 0.31969 0.31981 Eigenvalues --- 0.32803 0.38456 0.44348 0.48026 RFO step: Lambda=-6.96929127D-03 EMin= 4.63511463D-03 Quartic linear search produced a step of -0.19997. Iteration 1 RMS(Cart)= 0.03744937 RMS(Int)= 0.00364988 Iteration 2 RMS(Cart)= 0.00325122 RMS(Int)= 0.00113416 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00113409 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00113409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90317 0.00038 -0.00038 0.00139 0.00099 2.90416 R2 2.90860 -0.00049 -0.00035 -0.00239 -0.00275 2.90585 R3 2.06827 0.00364 0.00424 0.00892 0.01316 2.08143 R4 2.06020 0.00470 0.00528 0.01122 0.01650 2.07669 R5 2.90350 0.00054 -0.00059 0.00222 0.00160 2.90510 R6 2.06711 0.00396 0.00434 0.00974 0.01409 2.08120 R7 2.06144 0.00433 0.00512 0.01047 0.01559 2.07702 R8 2.90849 -0.00037 -0.00041 -0.00176 -0.00217 2.90632 R9 2.06718 0.00367 0.00437 0.00899 0.01336 2.08054 R10 2.06103 0.00439 0.00526 0.01032 0.01558 2.07662 R11 2.91547 -0.00229 0.00053 -0.00989 -0.00934 2.90613 R12 2.06705 0.00522 0.00400 0.01368 0.01769 2.08474 R13 2.06705 0.00351 0.00483 0.00737 0.01220 2.07925 R14 2.90064 0.00042 0.00113 0.00087 0.00202 2.90266 R15 2.05920 0.00699 0.00589 0.01632 0.02222 2.08142 R16 2.82684 0.00187 -0.00165 -0.01099 -0.01265 2.81420 R17 2.05741 0.00462 0.00552 0.01119 0.01671 2.07412 R18 2.06669 0.00432 0.00425 0.01100 0.01524 2.08194 R19 1.95836 -0.00741 -0.00264 -0.01516 -0.01780 1.94056 R20 1.97901 -0.01779 -0.00134 -0.04439 -0.04573 1.93328 A1 1.94582 -0.00028 -0.00112 0.00148 0.00031 1.94614 A2 1.90382 -0.00009 0.00062 -0.00105 -0.00041 1.90342 A3 1.92639 0.00024 -0.00109 0.00233 0.00124 1.92763 A4 1.90714 -0.00011 0.00073 -0.00326 -0.00253 1.90461 A5 1.91762 0.00039 0.00032 0.00287 0.00321 1.92083 A6 1.86095 -0.00015 0.00063 -0.00264 -0.00201 1.85894 A7 1.93523 -0.00026 -0.00016 0.00359 0.00342 1.93865 A8 1.90419 0.00039 0.00072 0.00077 0.00149 1.90567 A9 1.92930 -0.00012 -0.00097 -0.00106 -0.00200 1.92730 A10 1.90521 -0.00006 0.00071 -0.00218 -0.00147 1.90374 A11 1.92632 0.00013 -0.00099 0.00064 -0.00033 1.92598 A12 1.86189 -0.00008 0.00074 -0.00202 -0.00128 1.86062 A13 1.93535 0.00131 -0.00026 0.00947 0.00920 1.94455 A14 1.90930 -0.00074 0.00005 -0.00373 -0.00366 1.90564 A15 1.92773 0.00019 -0.00126 0.00351 0.00225 1.92998 A16 1.90657 -0.00025 0.00065 -0.00376 -0.00312 1.90345 A17 1.92291 -0.00082 0.00021 -0.00495 -0.00475 1.91816 A18 1.86035 0.00025 0.00066 -0.00108 -0.00044 1.85991 A19 1.96336 -0.00173 -0.00135 -0.00688 -0.00824 1.95512 A20 1.90665 0.00018 0.00060 -0.00327 -0.00267 1.90398 A21 1.92369 0.00055 -0.00206 0.00677 0.00472 1.92841 A22 1.88883 0.00042 0.00184 0.00036 0.00218 1.89100 A23 1.91080 0.00111 0.00093 0.00663 0.00757 1.91837 A24 1.86772 -0.00048 0.00017 -0.00364 -0.00347 1.86425 A25 1.91972 0.00234 0.00005 0.01297 0.01299 1.93271 A26 1.89574 -0.00092 0.00035 -0.01017 -0.00969 1.88605 A27 2.00232 -0.00312 -0.00440 -0.02000 -0.02436 1.97796 A28 1.89758 -0.00162 -0.00365 -0.00571 -0.00936 1.88822 A29 1.90305 -0.00005 0.00342 -0.00641 -0.00302 1.90003 A30 1.84171 0.00336 0.00427 0.03006 0.03432 1.87604 A31 1.95431 -0.00070 -0.00081 -0.00003 -0.00080 1.95351 A32 1.93296 0.00041 -0.00195 0.00627 0.00432 1.93728 A33 1.91302 0.00036 -0.00048 -0.00113 -0.00164 1.91138 A34 1.90190 0.00052 0.00113 0.00281 0.00392 1.90582 A35 1.89566 -0.00025 0.00145 -0.00336 -0.00191 1.89376 A36 1.86339 -0.00033 0.00078 -0.00497 -0.00417 1.85922 A37 1.71944 0.03214 0.08700 0.08005 0.16353 1.88297 A38 1.91613 -0.00894 -0.04525 -0.01061 -0.05954 1.85659 A39 1.76179 -0.00263 -0.05858 0.11640 0.04867 1.81046 D1 -0.96939 0.00034 -0.00237 0.01396 0.01159 -0.95780 D2 1.12947 0.00036 -0.00111 0.01399 0.01287 1.14234 D3 -3.11155 0.00043 -0.00034 0.01139 0.01105 -3.10050 D4 1.13831 -0.00004 -0.00176 0.01012 0.00836 1.14667 D5 -3.04602 -0.00001 -0.00051 0.01016 0.00965 -3.03637 D6 -1.00385 0.00006 0.00026 0.00756 0.00782 -0.99603 D7 -3.10574 -0.00014 -0.00125 0.00764 0.00640 -3.09935 D8 -1.00688 -0.00011 0.00000 0.00767 0.00768 -0.99921 D9 1.03529 -0.00005 0.00077 0.00507 0.00585 1.04114 D10 0.97489 -0.00084 0.00148 -0.01335 -0.01184 0.96305 D11 3.10163 -0.00037 0.00100 -0.00530 -0.00428 3.09735 D12 -1.13006 -0.00031 0.00051 -0.00833 -0.00781 -1.13787 D13 -1.13087 -0.00047 0.00094 -0.01081 -0.00985 -1.14072 D14 0.99587 0.00000 0.00046 -0.00276 -0.00229 0.99358 D15 3.04736 0.00006 -0.00003 -0.00578 -0.00582 3.04154 D16 3.11627 -0.00045 -0.00043 -0.00737 -0.00779 3.10848 D17 -1.04017 0.00002 -0.00092 0.00068 -0.00023 -1.04040 D18 1.01132 0.00009 -0.00141 -0.00234 -0.00376 1.00757 D19 0.96267 0.00023 0.00261 -0.00938 -0.00681 0.95586 D20 -1.14127 0.00019 0.00193 -0.00828 -0.00636 -1.14763 D21 3.09949 0.00022 0.00184 -0.00678 -0.00495 3.09453 D22 -1.13558 -0.00006 0.00135 -0.01118 -0.00985 -1.14543 D23 3.04367 -0.00010 0.00067 -0.01007 -0.00940 3.03427 D24 1.00124 -0.00008 0.00058 -0.00858 -0.00799 0.99325 D25 3.10656 -0.00001 0.00059 -0.00781 -0.00724 3.09932 D26 1.00262 -0.00005 -0.00008 -0.00670 -0.00679 0.99583 D27 -1.03981 -0.00002 -0.00018 -0.00521 -0.00538 -1.04519 D28 -0.97056 0.00085 -0.00127 0.01143 0.01013 -0.96043 D29 1.12731 0.00039 0.00058 0.00521 0.00580 1.13311 D30 -3.10842 0.00023 -0.00006 0.00280 0.00274 -3.10567 D31 1.13500 0.00060 -0.00095 0.01033 0.00935 1.14435 D32 -3.05032 0.00013 0.00091 0.00411 0.00502 -3.04529 D33 -1.00286 -0.00002 0.00027 0.00170 0.00197 -1.00089 D34 -3.11018 0.00028 0.00036 0.00395 0.00429 -3.10589 D35 -1.01231 -0.00018 0.00221 -0.00226 -0.00004 -1.01234 D36 1.03515 -0.00034 0.00157 -0.00468 -0.00309 1.03206 D37 0.95685 -0.00056 0.00090 -0.00688 -0.00595 0.95090 D38 -1.11803 0.00059 0.00509 -0.00143 0.00372 -1.11431 D39 3.10958 -0.00108 0.00221 -0.01990 -0.01773 3.09185 D40 -1.15128 0.00002 -0.00025 0.00130 0.00107 -1.15021 D41 3.05702 0.00117 0.00394 0.00676 0.01075 3.06777 D42 1.00144 -0.00050 0.00107 -0.01171 -0.01070 0.99074 D43 3.10196 -0.00024 -0.00200 0.00184 -0.00015 3.10181 D44 1.02708 0.00091 0.00219 0.00729 0.00953 1.03660 D45 -1.02850 -0.00076 -0.00069 -0.01118 -0.01193 -1.04043 D46 -0.95248 -0.00037 -0.00144 0.00287 0.00143 -0.95105 D47 -3.09693 -0.00078 0.00078 -0.00705 -0.00629 -3.10322 D48 1.16252 -0.00054 -0.00158 -0.00083 -0.00241 1.16010 D49 1.12127 -0.00109 -0.00316 -0.00531 -0.00844 1.11283 D50 -1.02317 -0.00150 -0.00094 -0.01523 -0.01616 -1.03933 D51 -3.04691 -0.00126 -0.00330 -0.00902 -0.01228 -3.05920 D52 3.12096 0.00200 0.00172 0.02381 0.02555 -3.13668 D53 0.97651 0.00158 0.00394 0.01389 0.01783 0.99434 D54 -1.04723 0.00183 0.00158 0.02011 0.02171 -1.02552 D55 -0.38031 -0.00589 0.03673 -0.17209 -0.13822 -0.51853 D56 1.45130 0.00225 -0.02420 -0.01464 -0.03633 1.41497 D57 1.78131 -0.00510 0.03625 -0.17452 -0.14090 1.64042 D58 -2.67026 0.00303 -0.02468 -0.01707 -0.03900 -2.70927 D59 -2.46626 -0.00524 0.03599 -0.16847 -0.13505 -2.60131 D60 -0.63465 0.00290 -0.02494 -0.01102 -0.03316 -0.66781 Item Value Threshold Converged? Maximum Force 0.032140 0.000450 NO RMS Force 0.004003 0.000300 NO Maximum Displacement 0.243233 0.001800 NO RMS Displacement 0.037639 0.001200 NO Predicted change in Energy=-5.441754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002244 0.024207 0.005669 2 6 0 -0.018862 0.011389 1.542342 3 6 0 1.409436 -0.010993 2.110493 4 6 0 2.250868 1.152942 1.560442 5 6 0 2.270616 1.173909 0.022855 6 6 0 0.841217 1.188760 -0.539254 7 1 0 0.884339 1.163792 -1.635702 8 1 0 0.367942 2.145362 -0.265954 9 1 0 2.767233 0.254331 -0.324872 10 7 0 3.021980 2.329162 -0.541578 11 1 0 2.947550 3.108701 0.122732 12 1 0 4.012094 2.074048 -0.506673 13 1 0 1.823697 2.106182 1.915261 14 1 0 3.279427 1.101343 1.947798 15 1 0 1.891773 -0.962841 1.839417 16 1 0 1.389040 0.028352 3.208499 17 1 0 -0.536906 0.912567 1.906242 18 1 0 -0.591059 -0.850910 1.912587 19 1 0 0.418345 -0.926829 -0.357392 20 1 0 -1.026213 0.083637 -0.388816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536816 0.000000 3 C 2.534633 1.537314 0.000000 4 C 2.961059 2.540698 1.537956 0.000000 5 C 2.547156 2.983623 2.550267 1.537857 0.000000 6 C 1.537710 2.541452 2.963688 2.529253 1.536024 7 H 2.186043 3.499110 3.961039 3.476040 2.161637 8 H 2.170280 2.823719 3.373734 2.804644 2.155759 9 H 2.798610 3.362712 2.800895 2.151405 1.101438 10 N 3.841643 4.354482 3.887172 2.529148 1.489208 11 H 4.269554 4.517548 4.006181 2.525345 2.052227 12 H 4.536436 4.970074 4.239196 2.867633 2.030615 13 H 3.363811 2.814649 2.166140 1.103195 2.156403 14 H 3.962505 3.497300 2.181886 1.100291 2.174482 15 H 2.814994 2.165157 1.100974 2.164097 2.830039 16 H 3.491963 2.181412 1.098899 2.173371 3.498258 17 H 2.164999 1.101323 2.164008 2.819404 3.390815 18 H 2.179190 1.099114 2.178672 3.495137 3.982483 19 H 1.101444 2.163422 2.812735 3.370709 2.826411 20 H 1.098937 2.179299 3.491116 3.960086 3.496748 6 7 8 9 10 6 C 0.000000 7 H 1.097579 0.000000 8 H 1.101713 1.762486 0.000000 9 H 2.151431 2.467931 3.055498 0.000000 10 N 2.460945 2.669214 2.674634 2.101614 0.000000 11 H 2.925926 3.336405 2.780913 2.894873 1.026902 12 H 3.292303 3.447626 3.652790 2.212261 1.023049 13 H 2.798496 3.792075 2.622681 3.055783 2.742564 14 H 3.483954 4.310663 3.803605 2.478870 2.787617 15 H 3.375075 4.196897 4.051614 2.632886 4.217083 16 H 3.961352 5.001023 4.194782 3.799367 4.692898 17 H 2.820631 3.824712 2.656496 4.040851 4.545793 18 H 3.496169 4.338915 3.826666 4.184006 5.402762 19 H 2.165090 2.494379 3.073966 2.629348 4.173047 20 H 2.175138 2.524217 2.491882 3.797823 4.631801 11 12 13 14 15 11 H 0.000000 12 H 1.612425 0.000000 13 H 2.341207 3.264335 0.000000 14 H 2.733220 2.739960 1.769155 0.000000 15 H 4.543031 4.384358 3.070715 2.489616 0.000000 16 H 4.630277 4.986761 2.485713 2.512815 1.763402 17 H 4.488357 5.278693 2.645231 3.821225 3.069218 18 H 5.603915 5.966341 3.817781 4.335112 2.486431 19 H 4.786743 4.684291 4.042169 4.196805 2.645422 20 H 5.020308 5.418502 4.185863 5.003401 3.817693 16 17 18 19 20 16 H 0.000000 17 H 2.487363 0.000000 18 H 2.524537 1.764319 0.000000 19 H 3.817093 3.069189 2.485451 0.000000 20 H 4.333264 2.488742 2.521744 1.763173 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.205145 -1.248518 0.211141 2 6 0 -1.888045 0.034800 -0.287402 3 6 0 -1.148601 1.285481 0.214945 4 6 0 0.340745 1.248520 -0.166883 5 6 0 1.030875 -0.034082 0.326736 6 6 0 0.283755 -1.280087 -0.171915 7 1 0 0.773399 -2.177986 0.226463 8 1 0 0.380719 -1.330540 -1.268192 9 1 0 1.003494 -0.034519 1.427833 10 7 0 2.458567 -0.131623 -0.085478 11 1 0 2.564186 0.366863 -0.977042 12 1 0 2.989588 0.439659 0.576550 13 1 0 0.432772 1.291623 -1.265387 14 1 0 0.862415 2.131755 0.231108 15 1 0 -1.237485 1.342585 1.310839 16 1 0 -1.614843 2.196617 -0.185095 17 1 0 -1.893116 0.037716 -1.388710 18 1 0 -2.939578 0.058533 0.031610 19 1 0 -1.296952 -1.302166 1.307440 20 1 0 -1.716062 -2.135464 -0.188802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2262343 2.1819829 1.5864068 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.6011541601 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001909 0.002015 0.003274 Ang= 0.49 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=38603515. 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) = -291.222054901 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 -0.000791512 0.000313655 -0.000411559 2 6 -0.000007291 -0.000061115 0.000221719 3 6 0.000026084 -0.000112438 0.001401470 4 6 -0.000399185 -0.001700732 0.000568330 5 6 -0.001398961 0.007135606 -0.002754364 6 6 -0.001284238 -0.001639895 0.000729636 7 1 0.000405652 0.000288387 0.001260106 8 1 0.000414490 -0.000429510 -0.000267248 9 1 -0.000271412 0.001692010 -0.001139168 10 7 0.005679004 -0.006707464 0.007302633 11 1 -0.002282058 -0.001514363 -0.004556715 12 1 -0.000301650 0.003322372 -0.001700484 13 1 0.000589776 -0.000640284 -0.000190193 14 1 -0.000870021 0.000170555 -0.000303833 15 1 -0.000297619 0.000345772 0.000436697 16 1 -0.000262098 -0.000545956 -0.000807515 17 1 0.000094833 -0.000743651 -0.000163878 18 1 0.000675609 0.000778908 -0.000241291 19 1 -0.000545086 0.000415428 0.000132476 20 1 0.000825680 -0.000367285 0.000483183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007302633 RMS 0.002070914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006579600 RMS 0.001003022 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.12D-03 DEPred=-5.44D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 8.4853D-01 9.7935D-01 Trust test= 9.41D-01 RLast= 3.26D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00469 0.00566 0.00770 0.01809 Eigenvalues --- 0.01882 0.03606 0.03807 0.03819 0.04066 Eigenvalues --- 0.04753 0.04761 0.04806 0.05347 0.05463 Eigenvalues --- 0.05567 0.05952 0.06322 0.06663 0.08050 Eigenvalues --- 0.08104 0.08121 0.08172 0.08202 0.08463 Eigenvalues --- 0.08691 0.12044 0.12107 0.14169 0.15792 Eigenvalues --- 0.16644 0.17686 0.19357 0.21848 0.27316 Eigenvalues --- 0.27384 0.27683 0.28770 0.28804 0.28911 Eigenvalues --- 0.31748 0.31898 0.31905 0.31908 0.31921 Eigenvalues --- 0.31941 0.31959 0.31965 0.31968 0.31981 Eigenvalues --- 0.34266 0.38717 0.44400 0.48090 RFO step: Lambda=-1.44650596D-03 EMin= 4.59728980D-03 Quartic linear search produced a step of 0.04776. Iteration 1 RMS(Cart)= 0.02612064 RMS(Int)= 0.00173900 Iteration 2 RMS(Cart)= 0.00173584 RMS(Int)= 0.00011571 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00011563 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90416 -0.00033 0.00005 -0.00075 -0.00073 2.90344 R2 2.90585 0.00006 -0.00013 0.00001 -0.00013 2.90573 R3 2.08143 -0.00061 0.00063 -0.00050 0.00013 2.08156 R4 2.07669 -0.00096 0.00079 -0.00128 -0.00049 2.07620 R5 2.90510 -0.00076 0.00008 -0.00217 -0.00211 2.90300 R6 2.08120 -0.00070 0.00067 -0.00068 -0.00001 2.08119 R7 2.07702 -0.00105 0.00074 -0.00165 -0.00090 2.07612 R8 2.90632 0.00044 -0.00010 0.00104 0.00094 2.90725 R9 2.08054 -0.00054 0.00064 -0.00024 0.00040 2.08094 R10 2.07662 -0.00082 0.00074 -0.00095 -0.00021 2.07641 R11 2.90613 0.00129 -0.00045 0.00290 0.00248 2.90860 R12 2.08474 -0.00084 0.00084 -0.00061 0.00023 2.08497 R13 2.07925 -0.00093 0.00058 -0.00177 -0.00118 2.07807 R14 2.90266 0.00032 0.00010 0.00107 0.00118 2.90385 R15 2.08142 -0.00117 0.00106 -0.00137 -0.00031 2.08110 R16 2.81420 -0.00264 -0.00060 -0.01027 -0.01088 2.80332 R17 2.07412 -0.00125 0.00080 -0.00218 -0.00138 2.07275 R18 2.08194 -0.00062 0.00073 -0.00023 0.00050 2.08243 R19 1.94056 -0.00393 -0.00085 -0.01132 -0.01217 1.92840 R20 1.93328 -0.00117 -0.00218 -0.00909 -0.01127 1.92201 A1 1.94614 -0.00005 0.00001 0.00208 0.00208 1.94821 A2 1.90342 0.00009 -0.00002 -0.00057 -0.00058 1.90283 A3 1.92763 -0.00021 0.00006 -0.00182 -0.00176 1.92587 A4 1.90461 0.00003 -0.00012 0.00049 0.00037 1.90499 A5 1.92083 0.00029 0.00015 0.00240 0.00256 1.92340 A6 1.85894 -0.00015 -0.00010 -0.00281 -0.00291 1.85603 A7 1.93865 0.00035 0.00016 0.00248 0.00263 1.94128 A8 1.90567 -0.00017 0.00007 0.00099 0.00105 1.90672 A9 1.92730 0.00004 -0.00010 -0.00097 -0.00105 1.92625 A10 1.90374 -0.00001 -0.00007 0.00175 0.00167 1.90541 A11 1.92598 -0.00023 -0.00002 -0.00294 -0.00294 1.92304 A12 1.86062 -0.00001 -0.00006 -0.00140 -0.00146 1.85915 A13 1.94455 -0.00048 0.00044 -0.00008 0.00034 1.94490 A14 1.90564 0.00020 -0.00017 -0.00061 -0.00078 1.90487 A15 1.92998 -0.00019 0.00011 -0.00185 -0.00175 1.92823 A16 1.90345 0.00010 -0.00015 0.00083 0.00068 1.90413 A17 1.91816 0.00062 -0.00023 0.00437 0.00416 1.92231 A18 1.85991 -0.00025 -0.00002 -0.00277 -0.00280 1.85711 A19 1.95512 0.00124 -0.00039 0.00573 0.00536 1.96048 A20 1.90398 -0.00023 -0.00013 -0.00014 -0.00029 1.90369 A21 1.92841 -0.00039 0.00023 -0.00141 -0.00119 1.92722 A22 1.89100 -0.00031 0.00010 0.00009 0.00019 1.89119 A23 1.91837 -0.00045 0.00036 -0.00135 -0.00100 1.91737 A24 1.86425 0.00008 -0.00017 -0.00332 -0.00348 1.86077 A25 1.93271 -0.00165 0.00062 -0.00133 -0.00081 1.93191 A26 1.88605 0.00027 -0.00046 -0.00407 -0.00452 1.88153 A27 1.97796 0.00126 -0.00116 0.00934 0.00807 1.98603 A28 1.88822 0.00017 -0.00045 -0.00389 -0.00431 1.88391 A29 1.90003 0.00147 -0.00014 0.01460 0.01439 1.91441 A30 1.87604 -0.00158 0.00164 -0.01594 -0.01424 1.86180 A31 1.95351 0.00108 -0.00004 0.00557 0.00555 1.95906 A32 1.93728 0.00009 0.00021 0.00222 0.00243 1.93971 A33 1.91138 -0.00028 -0.00008 0.00015 0.00007 1.91145 A34 1.90582 -0.00076 0.00019 -0.00428 -0.00411 1.90171 A35 1.89376 -0.00031 -0.00009 -0.00214 -0.00224 1.89152 A36 1.85922 0.00012 -0.00020 -0.00200 -0.00221 1.85701 A37 1.88297 0.00099 0.00781 0.01078 0.01820 1.90117 A38 1.85659 0.00658 -0.00284 0.04072 0.03748 1.89407 A39 1.81046 -0.00065 0.00232 0.01201 0.01343 1.82389 D1 -0.95780 0.00006 0.00055 0.00458 0.00514 -0.95267 D2 1.14234 0.00017 0.00061 0.00895 0.00957 1.15191 D3 -3.10050 0.00008 0.00053 0.00728 0.00781 -3.09269 D4 1.14667 0.00013 0.00040 0.00613 0.00653 1.15320 D5 -3.03637 0.00023 0.00046 0.01051 0.01097 -3.02540 D6 -0.99603 0.00014 0.00037 0.00883 0.00921 -0.98682 D7 -3.09935 -0.00012 0.00031 0.00134 0.00166 -3.09769 D8 -0.99921 -0.00002 0.00037 0.00572 0.00609 -0.99312 D9 1.04114 -0.00011 0.00028 0.00405 0.00433 1.04547 D10 0.96305 0.00019 -0.00057 -0.00738 -0.00793 0.95512 D11 3.09735 0.00004 -0.00020 -0.00735 -0.00754 3.08981 D12 -1.13787 0.00007 -0.00037 -0.00839 -0.00876 -1.14663 D13 -1.14072 0.00009 -0.00047 -0.00831 -0.00877 -1.14950 D14 0.99358 -0.00006 -0.00011 -0.00828 -0.00838 0.98520 D15 3.04154 -0.00003 -0.00028 -0.00932 -0.00960 3.03194 D16 3.10848 0.00009 -0.00037 -0.00657 -0.00693 3.10155 D17 -1.04040 -0.00006 -0.00001 -0.00654 -0.00654 -1.04694 D18 1.00757 -0.00003 -0.00018 -0.00758 -0.00776 0.99981 D19 0.95586 -0.00024 -0.00033 -0.00376 -0.00409 0.95177 D20 -1.14763 -0.00020 -0.00030 -0.00433 -0.00464 -1.15227 D21 3.09453 0.00009 -0.00024 0.00048 0.00023 3.09477 D22 -1.14543 -0.00024 -0.00047 -0.00768 -0.00815 -1.15358 D23 3.03427 -0.00020 -0.00045 -0.00826 -0.00870 3.02556 D24 0.99325 0.00009 -0.00038 -0.00344 -0.00383 0.98942 D25 3.09932 -0.00010 -0.00035 -0.00533 -0.00567 3.09365 D26 0.99583 -0.00006 -0.00032 -0.00590 -0.00623 0.98960 D27 -1.04519 0.00023 -0.00026 -0.00109 -0.00135 -1.04654 D28 -0.96043 -0.00016 0.00048 0.00433 0.00479 -0.95564 D29 1.13311 0.00010 0.00028 0.00797 0.00824 1.14135 D30 -3.10567 -0.00017 0.00013 0.00304 0.00316 -3.10252 D31 1.14435 -0.00014 0.00045 0.00406 0.00449 1.14884 D32 -3.04529 0.00011 0.00024 0.00770 0.00794 -3.03736 D33 -1.00089 -0.00015 0.00009 0.00277 0.00285 -0.99804 D34 -3.10589 -0.00002 0.00020 0.00367 0.00386 -3.10202 D35 -1.01234 0.00023 0.00000 0.00731 0.00731 -1.00503 D36 1.03206 -0.00004 -0.00015 0.00238 0.00223 1.03428 D37 0.95090 -0.00062 -0.00028 -0.00936 -0.00964 0.94126 D38 -1.11431 -0.00005 0.00018 -0.00141 -0.00124 -1.11555 D39 3.09185 0.00097 -0.00085 0.01553 0.01468 3.10653 D40 -1.15021 -0.00091 0.00005 -0.01280 -0.01275 -1.16296 D41 3.06777 -0.00034 0.00051 -0.00485 -0.00435 3.06342 D42 0.99074 0.00068 -0.00051 0.01209 0.01157 1.00231 D43 3.10181 -0.00058 -0.00001 -0.00814 -0.00814 3.09367 D44 1.03660 -0.00001 0.00046 -0.00019 0.00026 1.03686 D45 -1.04043 0.00100 -0.00057 0.01675 0.01617 -1.02425 D46 -0.95105 0.00078 0.00007 0.01148 0.01154 -0.93951 D47 -3.10322 0.00047 -0.00030 0.00789 0.00760 -3.09562 D48 1.16010 0.00091 -0.00012 0.01375 0.01363 1.17374 D49 1.11283 0.00026 -0.00040 0.00341 0.00301 1.11584 D50 -1.03933 -0.00004 -0.00077 -0.00018 -0.00094 -1.04027 D51 -3.05920 0.00039 -0.00059 0.00568 0.00510 -3.05410 D52 -3.13668 -0.00073 0.00122 -0.00976 -0.00856 3.13794 D53 0.99434 -0.00103 0.00085 -0.01336 -0.01251 0.98183 D54 -1.02552 -0.00059 0.00104 -0.00750 -0.00647 -1.03200 D55 -0.51853 -0.00229 -0.00660 -0.14324 -0.15018 -0.66871 D56 1.41497 0.00041 -0.00174 -0.10627 -0.10783 1.30715 D57 1.64042 -0.00245 -0.00673 -0.12754 -0.13444 1.50598 D58 -2.70927 0.00025 -0.00186 -0.09057 -0.09209 -2.80135 D59 -2.60131 -0.00233 -0.00645 -0.13311 -0.13983 -2.74113 D60 -0.66781 0.00037 -0.00158 -0.09614 -0.09748 -0.76528 Item Value Threshold Converged? Maximum Force 0.006580 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.175573 0.001800 NO RMS Displacement 0.026292 0.001200 NO Predicted change in Energy=-7.840245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006700 0.029975 0.008409 2 6 0 -0.018685 0.012188 1.544691 3 6 0 1.408727 -0.016942 2.111750 4 6 0 2.256345 1.142696 1.560733 5 6 0 2.275124 1.173549 0.021990 6 6 0 0.844314 1.188115 -0.538249 7 1 0 0.890297 1.162325 -1.633832 8 1 0 0.375590 2.148419 -0.269052 9 1 0 2.766818 0.252115 -0.327296 10 7 0 3.045207 2.307891 -0.544465 11 1 0 2.885327 3.136129 0.029823 12 1 0 4.037177 2.110835 -0.436650 13 1 0 1.839034 2.097882 1.922370 14 1 0 3.284688 1.083024 1.945720 15 1 0 1.885381 -0.971985 1.841009 16 1 0 1.386992 0.018743 3.209746 17 1 0 -0.536353 0.911316 1.914144 18 1 0 -0.590380 -0.850826 1.912617 19 1 0 0.403368 -0.924241 -0.358534 20 1 0 -1.031999 0.095905 -0.380828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536432 0.000000 3 C 2.535681 1.536199 0.000000 4 C 2.961289 2.540486 1.538453 0.000000 5 C 2.552384 2.988132 2.556366 1.539167 0.000000 6 C 1.537643 2.542874 2.965336 2.530142 1.536651 7 H 2.187184 3.500295 3.960912 3.474438 2.158614 8 H 2.170468 2.829946 3.379996 2.810130 2.154833 9 H 2.802578 3.364658 2.804594 2.149039 1.101273 10 N 3.848208 4.361451 3.890809 2.532161 1.483453 11 H 4.244109 4.526269 4.056676 2.590960 2.055268 12 H 4.569572 4.977955 4.234445 2.845732 2.047849 13 H 3.368415 2.818489 2.166451 1.103317 2.157779 14 H 3.961732 3.495681 2.180990 1.099665 2.174432 15 H 2.818212 2.163762 1.101184 2.165189 2.839726 16 H 3.491570 2.179077 1.098790 2.176761 3.504874 17 H 2.165437 1.101320 2.164266 2.824464 3.399031 18 H 2.177729 1.098635 2.175189 3.493108 3.985433 19 H 1.101513 2.162705 2.817134 3.374810 2.837074 20 H 1.098676 2.177484 3.490390 3.959626 3.501519 6 7 8 9 10 6 C 0.000000 7 H 1.096851 0.000000 8 H 1.101977 1.760662 0.000000 9 H 2.148631 2.461066 3.052430 0.000000 10 N 2.469385 2.672578 2.688520 2.085875 0.000000 11 H 2.878054 3.262482 2.713609 2.908455 1.020464 12 H 3.325072 3.497966 3.665613 2.254020 1.017084 13 H 2.805670 3.797622 2.635631 3.054280 2.753948 14 H 3.483758 4.307271 3.808298 2.474914 2.785440 15 H 3.377975 4.197617 4.058170 2.641382 4.218207 16 H 3.963507 5.001472 4.202438 3.803820 4.699359 17 H 2.827912 3.832292 2.669907 4.045928 4.563195 18 H 3.496051 4.338489 3.832525 4.183834 5.406685 19 H 2.165358 2.493439 3.074088 2.640205 4.178583 20 H 2.176753 2.530315 2.491307 3.802403 4.641472 11 12 13 14 15 11 H 0.000000 12 H 1.611081 0.000000 13 H 2.398837 3.224433 0.000000 14 H 2.836440 2.701541 1.766464 0.000000 15 H 4.599661 4.395649 3.071294 2.488390 0.000000 16 H 4.698405 4.969560 2.486865 2.516288 1.761639 17 H 4.495370 5.280365 2.655272 3.825027 3.068707 18 H 5.614380 5.975347 3.820606 4.330938 2.479758 19 H 4.774677 4.735225 4.049307 4.200084 2.652665 20 H 4.975644 5.455236 4.189923 5.002101 3.819431 16 17 18 19 20 16 H 0.000000 17 H 2.484859 0.000000 18 H 2.519661 1.762971 0.000000 19 H 3.819602 3.068779 2.480132 0.000000 20 H 4.330091 2.485448 2.520162 1.761099 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.205962 -1.249310 0.211390 2 6 0 -1.889811 0.033468 -0.286058 3 6 0 -1.152222 1.285802 0.211466 4 6 0 0.338014 1.248842 -0.168886 5 6 0 1.035100 -0.032707 0.321766 6 6 0 0.283914 -1.280721 -0.167595 7 1 0 0.775983 -2.174001 0.236138 8 1 0 0.383898 -1.338934 -1.263482 9 1 0 1.007944 -0.030381 1.422702 10 7 0 2.463367 -0.123984 -0.068559 11 1 0 2.572588 0.245613 -1.013447 12 1 0 2.999609 0.511577 0.517076 13 1 0 0.431066 1.296272 -1.267248 14 1 0 0.857635 2.132491 0.229138 15 1 0 -1.242998 1.346868 1.307202 16 1 0 -1.622740 2.193982 -0.189985 17 1 0 -1.902237 0.034624 -1.387308 18 1 0 -2.939207 0.057744 0.038253 19 1 0 -1.301239 -1.305158 1.307352 20 1 0 -1.718061 -2.135060 -0.188974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2288970 2.1755926 1.5820728 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.4846851511 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.47D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002272 -0.000059 -0.000413 Ang= 0.26 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=38603515. 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) = -291.223171793 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.000019751 -0.000271730 -0.000245228 2 6 -0.000477291 -0.000039469 0.000450772 3 6 0.000473487 -0.000371440 0.000640291 4 6 -0.000600741 -0.000417319 0.001344316 5 6 0.001843573 0.003392795 -0.001427995 6 6 -0.000258919 0.000994969 0.000000011 7 1 0.000037591 0.000011676 0.000718376 8 1 -0.000044129 -0.000485575 -0.000083064 9 1 -0.000324650 0.001093973 -0.000981049 10 7 -0.001588833 -0.005262400 0.001605070 11 1 -0.002600933 0.001098844 -0.000899351 12 1 0.002729133 -0.000253561 0.000091933 13 1 0.000453328 -0.000584783 -0.000266228 14 1 -0.000465637 0.000096029 -0.000293998 15 1 -0.000270752 0.000465489 0.000226010 16 1 -0.000018289 -0.000101969 -0.000770172 17 1 0.000263323 -0.000577854 -0.000244323 18 1 0.000288865 0.000551057 -0.000258458 19 1 -0.000283635 0.000562664 0.000186057 20 1 0.000824760 0.000098607 0.000207030 ------------------------------------------------------------------- Cartesian Forces: Max 0.005262400 RMS 0.001138470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004445226 RMS 0.000632679 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.12D-03 DEPred=-7.84D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 1.4270D+00 9.2978D-01 Trust test= 1.42D+00 RLast= 3.10D-01 DXMaxT set to 9.30D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00458 0.00466 0.00566 0.01803 Eigenvalues --- 0.01874 0.03582 0.03780 0.03838 0.04076 Eigenvalues --- 0.04744 0.04778 0.04802 0.05354 0.05447 Eigenvalues --- 0.05572 0.05914 0.05983 0.06645 0.08079 Eigenvalues --- 0.08117 0.08155 0.08242 0.08288 0.08476 Eigenvalues --- 0.08729 0.12061 0.12144 0.14302 0.15956 Eigenvalues --- 0.17389 0.18261 0.19986 0.22094 0.27345 Eigenvalues --- 0.27419 0.27676 0.28769 0.28792 0.28997 Eigenvalues --- 0.31745 0.31899 0.31905 0.31913 0.31922 Eigenvalues --- 0.31944 0.31959 0.31965 0.31975 0.31984 Eigenvalues --- 0.33617 0.41048 0.45240 0.52796 RFO step: Lambda=-8.17085086D-04 EMin= 3.18255254D-03 Quartic linear search produced a step of 0.98226. Iteration 1 RMS(Cart)= 0.04261287 RMS(Int)= 0.01169083 Iteration 2 RMS(Cart)= 0.01153815 RMS(Int)= 0.00050513 Iteration 3 RMS(Cart)= 0.00037222 RMS(Int)= 0.00030192 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00030192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90344 -0.00016 -0.00071 0.00005 -0.00069 2.90275 R2 2.90573 -0.00040 -0.00012 -0.00352 -0.00365 2.90208 R3 2.08156 -0.00066 0.00013 -0.00184 -0.00171 2.07984 R4 2.07620 -0.00084 -0.00048 -0.00214 -0.00262 2.07358 R5 2.90300 -0.00021 -0.00207 0.00039 -0.00170 2.90129 R6 2.08119 -0.00067 -0.00001 -0.00172 -0.00173 2.07946 R7 2.07612 -0.00067 -0.00089 -0.00117 -0.00206 2.07406 R8 2.90725 -0.00023 0.00092 -0.00174 -0.00082 2.90644 R9 2.08094 -0.00058 0.00039 -0.00145 -0.00106 2.07988 R10 2.07641 -0.00077 -0.00020 -0.00205 -0.00226 2.07416 R11 2.90860 0.00100 0.00243 0.00314 0.00559 2.91420 R12 2.08497 -0.00077 0.00023 -0.00161 -0.00138 2.08358 R13 2.07807 -0.00054 -0.00116 -0.00096 -0.00212 2.07595 R14 2.90385 -0.00038 0.00116 -0.00327 -0.00208 2.90177 R15 2.08110 -0.00075 -0.00031 -0.00072 -0.00102 2.08008 R16 2.80332 -0.00445 -0.01068 -0.02129 -0.03197 2.77135 R17 2.07275 -0.00072 -0.00135 -0.00108 -0.00243 2.07031 R18 2.08243 -0.00042 0.00049 -0.00022 0.00027 2.08271 R19 1.92840 0.00079 -0.01195 0.00486 -0.00709 1.92131 R20 1.92201 0.00273 -0.01107 0.00714 -0.00393 1.91808 A1 1.94821 0.00037 0.00204 0.00118 0.00319 1.95141 A2 1.90283 -0.00008 -0.00057 0.00152 0.00096 1.90379 A3 1.92587 -0.00004 -0.00173 0.00078 -0.00096 1.92491 A4 1.90499 -0.00004 0.00037 0.00013 0.00049 1.90547 A5 1.92340 -0.00028 0.00252 -0.00480 -0.00226 1.92114 A6 1.85603 0.00007 -0.00286 0.00125 -0.00161 1.85441 A7 1.94128 0.00001 0.00258 -0.00069 0.00188 1.94316 A8 1.90672 -0.00009 0.00103 -0.00121 -0.00019 1.90654 A9 1.92625 0.00002 -0.00103 -0.00010 -0.00113 1.92512 A10 1.90541 0.00005 0.00165 -0.00057 0.00107 1.90648 A11 1.92304 0.00002 -0.00289 0.00271 -0.00016 1.92288 A12 1.85915 -0.00002 -0.00144 -0.00016 -0.00160 1.85755 A13 1.94490 -0.00033 0.00034 -0.00125 -0.00094 1.94396 A14 1.90487 0.00015 -0.00076 0.00018 -0.00056 1.90430 A15 1.92823 0.00000 -0.00172 0.00097 -0.00076 1.92747 A16 1.90413 0.00007 0.00067 0.00039 0.00105 1.90518 A17 1.92231 0.00021 0.00408 -0.00073 0.00336 1.92568 A18 1.85711 -0.00009 -0.00275 0.00054 -0.00222 1.85488 A19 1.96048 0.00030 0.00527 -0.00227 0.00303 1.96351 A20 1.90369 0.00001 -0.00029 0.00267 0.00236 1.90606 A21 1.92722 -0.00003 -0.00117 0.00101 -0.00016 1.92706 A22 1.89119 -0.00005 0.00018 0.00094 0.00110 1.89230 A23 1.91737 -0.00025 -0.00099 -0.00173 -0.00273 1.91464 A24 1.86077 0.00000 -0.00342 -0.00050 -0.00391 1.85686 A25 1.93191 -0.00043 -0.00079 -0.00239 -0.00330 1.92860 A26 1.88153 0.00007 -0.00444 0.00674 0.00235 1.88387 A27 1.98603 0.00113 0.00793 0.00700 0.01483 2.00086 A28 1.88391 0.00035 -0.00424 0.00400 -0.00023 1.88368 A29 1.91441 -0.00050 0.01413 -0.01197 0.00203 1.91644 A30 1.86180 -0.00064 -0.01399 -0.00300 -0.01691 1.84488 A31 1.95906 -0.00001 0.00545 -0.00605 -0.00057 1.95848 A32 1.93971 0.00002 0.00239 0.00002 0.00241 1.94212 A33 1.91145 -0.00013 0.00007 -0.00220 -0.00214 1.90931 A34 1.90171 -0.00010 -0.00404 0.00162 -0.00245 1.89926 A35 1.89152 0.00021 -0.00220 0.00551 0.00330 1.89482 A36 1.85701 0.00002 -0.00217 0.00167 -0.00050 1.85651 A37 1.90117 -0.00050 0.01788 0.00788 0.02459 1.92576 A38 1.89407 0.00102 0.03681 -0.00762 0.02802 1.92209 A39 1.82389 0.00084 0.01319 0.02450 0.03534 1.85923 D1 -0.95267 -0.00009 0.00504 -0.00189 0.00317 -0.94950 D2 1.15191 -0.00008 0.00940 -0.00383 0.00557 1.15748 D3 -3.09269 -0.00014 0.00767 -0.00481 0.00287 -3.08982 D4 1.15320 0.00004 0.00642 0.00003 0.00646 1.15967 D5 -3.02540 0.00005 0.01077 -0.00191 0.00886 -3.01654 D6 -0.98682 -0.00002 0.00904 -0.00288 0.00616 -0.98066 D7 -3.09769 0.00005 0.00163 0.00288 0.00452 -3.09317 D8 -0.99312 0.00006 0.00598 0.00094 0.00693 -0.98619 D9 1.04547 0.00000 0.00425 -0.00003 0.00422 1.04969 D10 0.95512 0.00015 -0.00779 0.00923 0.00146 0.95658 D11 3.08981 0.00002 -0.00741 0.00702 -0.00037 3.08944 D12 -1.14663 -0.00002 -0.00860 0.00772 -0.00087 -1.14750 D13 -1.14950 0.00004 -0.00862 0.00649 -0.00211 -1.15161 D14 0.98520 -0.00008 -0.00823 0.00428 -0.00395 0.98125 D15 3.03194 -0.00013 -0.00943 0.00498 -0.00445 3.02750 D16 3.10155 0.00015 -0.00681 0.00764 0.00084 3.10239 D17 -1.04694 0.00002 -0.00643 0.00543 -0.00099 -1.04793 D18 0.99981 -0.00003 -0.00762 0.00613 -0.00149 0.99831 D19 0.95177 -0.00012 -0.00402 -0.00333 -0.00736 0.94441 D20 -1.15227 -0.00009 -0.00456 -0.00314 -0.00771 -1.15998 D21 3.09477 -0.00007 0.00023 -0.00446 -0.00424 3.09053 D22 -1.15358 -0.00005 -0.00801 -0.00102 -0.00902 -1.16260 D23 3.02556 -0.00002 -0.00855 -0.00082 -0.00937 3.01619 D24 0.98942 0.00000 -0.00376 -0.00214 -0.00591 0.98351 D25 3.09365 -0.00006 -0.00557 -0.00205 -0.00762 3.08603 D26 0.98960 -0.00003 -0.00612 -0.00185 -0.00797 0.98164 D27 -1.04654 -0.00002 -0.00133 -0.00317 -0.00450 -1.05104 D28 -0.95564 -0.00016 0.00471 -0.00153 0.00315 -0.95249 D29 1.14135 -0.00002 0.00809 0.00001 0.00810 1.14945 D30 -3.10252 -0.00003 0.00310 0.00157 0.00466 -3.09786 D31 1.14884 -0.00014 0.00441 -0.00184 0.00255 1.15139 D32 -3.03736 0.00000 0.00780 -0.00031 0.00749 -3.02986 D33 -0.99804 -0.00001 0.00280 0.00126 0.00406 -0.99398 D34 -3.10202 -0.00009 0.00380 -0.00138 0.00240 -3.09962 D35 -1.00503 0.00005 0.00718 0.00015 0.00734 -0.99769 D36 1.03428 0.00004 0.00219 0.00172 0.00391 1.03819 D37 0.94126 0.00018 -0.00947 0.01100 0.00154 0.94280 D38 -1.11555 -0.00005 -0.00122 0.00349 0.00228 -1.11326 D39 3.10653 0.00003 0.01442 -0.00149 0.01293 3.11945 D40 -1.16296 0.00001 -0.01252 0.00845 -0.00408 -1.16704 D41 3.06342 -0.00021 -0.00427 0.00094 -0.00334 3.06008 D42 1.00231 -0.00014 0.01136 -0.00405 0.00730 1.00961 D43 3.09367 0.00017 -0.00800 0.00946 0.00146 3.09513 D44 1.03686 -0.00005 0.00025 0.00195 0.00220 1.03906 D45 -1.02425 0.00002 0.01589 -0.00304 0.01284 -1.01141 D46 -0.93951 0.00018 0.01134 -0.01278 -0.00145 -0.94096 D47 -3.09562 0.00024 0.00746 -0.00984 -0.00238 -3.09800 D48 1.17374 0.00016 0.01339 -0.01564 -0.00226 1.17148 D49 1.11584 0.00023 0.00296 -0.00359 -0.00062 1.11522 D50 -1.04027 0.00029 -0.00092 -0.00065 -0.00155 -1.04182 D51 -3.05410 0.00021 0.00501 -0.00645 -0.00142 -3.05552 D52 3.13794 -0.00060 -0.00841 -0.01131 -0.01973 3.11821 D53 0.98183 -0.00054 -0.01229 -0.00838 -0.02067 0.96117 D54 -1.03200 -0.00062 -0.00636 -0.01418 -0.02054 -1.05254 D55 -0.66871 -0.00132 -0.14751 -0.12642 -0.27471 -0.94341 D56 1.30715 -0.00006 -0.10592 -0.09755 -0.20296 1.10419 D57 1.50598 -0.00145 -0.13205 -0.13376 -0.26635 1.23963 D58 -2.80135 -0.00019 -0.09045 -0.10489 -0.19460 -2.99595 D59 -2.74113 -0.00164 -0.13735 -0.13686 -0.27481 -3.01595 D60 -0.76528 -0.00038 -0.09575 -0.10799 -0.20307 -0.96835 Item Value Threshold Converged? Maximum Force 0.004445 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.377478 0.001800 NO RMS Displacement 0.051660 0.001200 NO Predicted change in Energy=-9.599221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004026 0.044619 0.011066 2 6 0 -0.015547 0.014615 1.546798 3 6 0 1.409961 -0.028021 2.115347 4 6 0 2.267372 1.124679 1.566137 5 6 0 2.286816 1.163191 0.024614 6 6 0 0.855537 1.196209 -0.530607 7 1 0 0.900527 1.177930 -1.625093 8 1 0 0.394246 2.158374 -0.254708 9 1 0 2.767157 0.239057 -0.331558 10 7 0 3.068066 2.263419 -0.549727 11 1 0 2.756837 3.153697 -0.169930 12 1 0 4.046028 2.167187 -0.295639 13 1 0 1.864865 2.083162 1.933547 14 1 0 3.295018 1.053345 1.947786 15 1 0 1.877442 -0.986851 1.844283 16 1 0 1.386166 0.003414 3.212235 17 1 0 -0.529200 0.912079 1.923109 18 1 0 -0.592430 -0.847017 1.906521 19 1 0 0.393233 -0.910629 -0.364459 20 1 0 -1.027797 0.124655 -0.375625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536068 0.000000 3 C 2.536264 1.535298 0.000000 4 C 2.957030 2.538570 1.538019 0.000000 5 C 2.549381 2.989506 2.561059 1.542127 0.000000 6 C 1.535714 2.543731 2.967693 2.528781 1.535552 7 H 2.186236 3.500484 3.962920 3.472038 2.154889 8 H 2.167306 2.830028 3.380704 2.809378 2.156439 9 H 2.799045 3.364823 2.810811 2.152988 1.100731 10 N 3.830838 4.354448 3.886211 2.532730 1.466534 11 H 4.161910 4.526269 4.142451 2.714851 2.054479 12 H 4.582827 4.952225 4.192928 2.777886 2.050706 13 H 3.368137 2.822129 2.167276 1.102584 2.160651 14 H 3.956274 3.492791 2.179649 1.098545 2.174196 15 H 2.822152 2.162138 1.100623 2.165172 2.846307 16 H 3.490245 2.176834 1.097596 2.177934 3.509584 17 H 2.164301 1.100405 2.163582 2.827268 3.405479 18 H 2.175771 1.097544 2.173461 3.490260 3.984039 19 H 1.100607 2.162425 2.821732 3.373734 2.835095 20 H 1.097289 2.175424 3.488684 3.953306 3.496485 6 7 8 9 10 6 C 0.000000 7 H 1.095562 0.000000 8 H 1.102121 1.759416 0.000000 9 H 2.147103 2.457442 3.052931 0.000000 10 N 2.456540 2.651966 2.692097 2.058200 0.000000 11 H 2.752597 3.076856 2.565091 2.919137 1.016712 12 H 3.343238 3.555313 3.652022 2.313976 1.015002 13 H 2.806686 3.796487 2.637581 3.057050 2.765291 14 H 3.480505 4.302856 3.806120 2.477320 2.784486 15 H 3.383807 4.204428 4.061782 2.651175 4.208697 16 H 3.963987 5.001507 4.200886 3.810660 4.699869 17 H 2.831775 3.834649 2.673741 4.049994 4.569613 18 H 3.494420 4.336084 3.831033 4.180356 5.395109 19 H 2.163353 2.491711 3.070965 2.637873 4.154954 20 H 2.172371 2.527645 2.484520 3.796934 4.623929 11 12 13 14 15 11 H 0.000000 12 H 1.628195 0.000000 13 H 2.523147 3.119904 0.000000 14 H 3.030815 2.614884 1.762403 0.000000 15 H 4.687700 4.385201 3.071337 2.486490 0.000000 16 H 4.821002 4.905299 2.487880 2.518908 1.758769 17 H 4.494853 5.237447 2.665163 3.826906 3.066607 18 H 5.615599 5.954009 3.824262 4.327278 2.474611 19 H 4.705658 4.777091 4.050842 4.198098 2.662185 20 H 4.851893 5.470104 4.187544 4.994741 3.821499 16 17 18 19 20 16 H 0.000000 17 H 2.481158 0.000000 18 H 2.518525 1.760310 0.000000 19 H 3.822844 3.066939 2.476475 0.000000 20 H 4.326044 2.480487 2.518309 1.758199 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.187433 -1.256255 0.216011 2 6 0 -1.889287 0.015696 -0.283037 3 6 0 -1.166639 1.279893 0.203507 4 6 0 0.323566 1.255135 -0.176202 5 6 0 1.038299 -0.017560 0.321350 6 6 0 0.300331 -1.273512 -0.164355 7 1 0 0.803950 -2.158148 0.240666 8 1 0 0.397168 -1.335535 -1.260460 9 1 0 1.011560 -0.013162 1.421748 10 7 0 2.456791 -0.103456 -0.040902 11 1 0 2.572378 0.006750 -1.044993 12 1 0 2.974815 0.653265 0.394132 13 1 0 0.419119 1.301922 -1.273641 14 1 0 0.834124 2.144540 0.217610 15 1 0 -1.259402 1.349243 1.298019 16 1 0 -1.649090 2.177779 -0.203627 17 1 0 -1.909729 0.010586 -1.383240 18 1 0 -2.936017 0.027419 0.046843 19 1 0 -1.281261 -1.312820 1.311151 20 1 0 -1.688165 -2.148032 -0.181537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2328903 2.1833551 1.5853833 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8731543726 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004866 -0.000149 -0.004212 Ang= 0.74 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=38603515. 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) = -291.224074310 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000200463 -0.000706602 -0.000138868 2 6 -0.000461742 0.000094078 0.000276103 3 6 0.000585349 -0.000527633 -0.000282472 4 6 -0.000579581 0.000402402 0.001067829 5 6 0.000836145 -0.000564303 0.000991552 6 6 0.000602305 0.001202894 -0.000268700 7 1 -0.000288789 -0.000305369 -0.000252415 8 1 -0.000074540 -0.000176425 0.000286003 9 1 -0.000850189 -0.000577252 0.000078843 10 7 -0.001694622 -0.001398583 -0.005133829 11 1 -0.001242715 0.001949150 0.001859303 12 1 0.002911347 0.000231090 0.002112469 13 1 0.000094693 -0.000239292 -0.000388487 14 1 0.000326767 -0.000131311 0.000015325 15 1 -0.000054763 0.000175169 -0.000084580 16 1 0.000072127 0.000212073 -0.000035464 17 1 0.000123446 0.000034508 -0.000070655 18 1 -0.000104049 -0.000038175 -0.000098989 19 1 0.000105368 0.000232839 0.000095499 20 1 -0.000106094 0.000130743 -0.000028469 ------------------------------------------------------------------- Cartesian Forces: Max 0.005133829 RMS 0.001016996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003314976 RMS 0.000491978 Search for a local minimum. Step number 6 out of a maximum of 120 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 5 6 DE= -9.03D-04 DEPred=-9.60D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 1.5637D+00 1.7734D+00 Trust test= 9.40D-01 RLast= 5.91D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00314 0.00458 0.00466 0.00565 0.01800 Eigenvalues --- 0.01866 0.03573 0.03774 0.03792 0.04059 Eigenvalues --- 0.04735 0.04782 0.04806 0.05358 0.05436 Eigenvalues --- 0.05584 0.05940 0.06496 0.06699 0.08097 Eigenvalues --- 0.08119 0.08186 0.08275 0.08301 0.08492 Eigenvalues --- 0.08763 0.12073 0.12161 0.14318 0.16042 Eigenvalues --- 0.17551 0.18303 0.20577 0.22162 0.27334 Eigenvalues --- 0.27419 0.27682 0.28779 0.28791 0.29000 Eigenvalues --- 0.31748 0.31899 0.31906 0.31914 0.31921 Eigenvalues --- 0.31959 0.31961 0.31969 0.31973 0.31994 Eigenvalues --- 0.33908 0.41485 0.45285 0.51743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.96106031D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10102 -0.10102 Iteration 1 RMS(Cart)= 0.01574130 RMS(Int)= 0.00052655 Iteration 2 RMS(Cart)= 0.00052595 RMS(Int)= 0.00001826 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90275 0.00012 -0.00007 0.00029 0.00021 2.90296 R2 2.90208 0.00033 -0.00037 0.00179 0.00142 2.90350 R3 2.07984 -0.00020 -0.00017 -0.00089 -0.00106 2.07879 R4 2.07358 0.00012 -0.00026 0.00012 -0.00014 2.07343 R5 2.90129 0.00044 -0.00017 0.00097 0.00079 2.90208 R6 2.07946 -0.00005 -0.00017 -0.00039 -0.00057 2.07890 R7 2.07406 0.00005 -0.00021 -0.00023 -0.00044 2.07362 R8 2.90644 -0.00015 -0.00008 -0.00043 -0.00051 2.90592 R9 2.07988 -0.00016 -0.00011 -0.00076 -0.00087 2.07901 R10 2.07416 -0.00003 -0.00023 -0.00035 -0.00058 2.07358 R11 2.91420 0.00029 0.00056 0.00159 0.00215 2.91635 R12 2.08358 -0.00037 -0.00014 -0.00151 -0.00165 2.08193 R13 2.07595 0.00032 -0.00021 0.00079 0.00057 2.07652 R14 2.90177 0.00002 -0.00021 0.00079 0.00059 2.90236 R15 2.08008 0.00009 -0.00010 0.00005 -0.00006 2.08002 R16 2.77135 0.00102 -0.00323 0.00520 0.00197 2.77332 R17 2.07031 0.00025 -0.00025 0.00035 0.00011 2.07042 R18 2.08271 -0.00005 0.00003 -0.00047 -0.00045 2.08226 R19 1.92131 0.00277 -0.00072 0.00558 0.00486 1.92617 R20 1.91808 0.00331 -0.00040 0.00775 0.00735 1.92542 A1 1.95141 0.00003 0.00032 -0.00046 -0.00014 1.95127 A2 1.90379 -0.00001 0.00010 -0.00012 -0.00002 1.90377 A3 1.92491 0.00001 -0.00010 0.00005 -0.00005 1.92486 A4 1.90547 -0.00007 0.00005 -0.00082 -0.00077 1.90470 A5 1.92114 -0.00005 -0.00023 0.00020 -0.00002 1.92112 A6 1.85441 0.00008 -0.00016 0.00122 0.00105 1.85546 A7 1.94316 -0.00006 0.00019 -0.00133 -0.00114 1.94202 A8 1.90654 0.00004 -0.00002 -0.00024 -0.00026 1.90628 A9 1.92512 -0.00009 -0.00011 -0.00025 -0.00036 1.92476 A10 1.90648 -0.00004 0.00011 -0.00039 -0.00028 1.90620 A11 1.92288 0.00013 -0.00002 0.00148 0.00146 1.92434 A12 1.85755 0.00003 -0.00016 0.00081 0.00064 1.85819 A13 1.94396 0.00006 -0.00009 -0.00107 -0.00117 1.94279 A14 1.90430 0.00001 -0.00006 0.00076 0.00071 1.90501 A15 1.92747 0.00002 -0.00008 0.00012 0.00004 1.92751 A16 1.90518 0.00001 0.00011 0.00051 0.00061 1.90579 A17 1.92568 -0.00019 0.00034 -0.00152 -0.00118 1.92450 A18 1.85488 0.00009 -0.00022 0.00136 0.00113 1.85602 A19 1.96351 -0.00018 0.00031 -0.00103 -0.00072 1.96278 A20 1.90606 0.00019 0.00024 0.00233 0.00257 1.90863 A21 1.92706 0.00005 -0.00002 -0.00032 -0.00034 1.92672 A22 1.89230 -0.00009 0.00011 -0.00175 -0.00164 1.89066 A23 1.91464 0.00000 -0.00028 -0.00073 -0.00100 1.91363 A24 1.85686 0.00005 -0.00040 0.00164 0.00124 1.85810 A25 1.92860 0.00020 -0.00033 -0.00238 -0.00272 1.92588 A26 1.88387 -0.00021 0.00024 -0.00212 -0.00191 1.88196 A27 2.00086 0.00016 0.00150 0.00181 0.00330 2.00416 A28 1.88368 -0.00011 -0.00002 -0.00380 -0.00382 1.87986 A29 1.91644 -0.00059 0.00021 -0.00334 -0.00313 1.91331 A30 1.84488 0.00056 -0.00171 0.01002 0.00831 1.85320 A31 1.95848 -0.00013 -0.00006 0.00093 0.00087 1.95936 A32 1.94212 -0.00027 0.00024 -0.00240 -0.00215 1.93996 A33 1.90931 -0.00003 -0.00022 -0.00209 -0.00230 1.90700 A34 1.89926 0.00033 -0.00025 0.00263 0.00238 1.90164 A35 1.89482 0.00002 0.00033 -0.00119 -0.00085 1.89397 A36 1.85651 0.00011 -0.00005 0.00220 0.00215 1.85866 A37 1.92576 -0.00175 0.00248 -0.00928 -0.00687 1.91890 A38 1.92209 -0.00043 0.00283 0.00183 0.00460 1.92668 A39 1.85923 0.00014 0.00357 -0.00634 -0.00291 1.85632 D1 -0.94950 0.00004 0.00032 -0.00035 -0.00003 -0.94953 D2 1.15748 -0.00002 0.00056 -0.00184 -0.00128 1.15621 D3 -3.08982 -0.00002 0.00029 -0.00115 -0.00086 -3.09068 D4 1.15967 -0.00003 0.00065 -0.00176 -0.00110 1.15856 D5 -3.01654 -0.00009 0.00090 -0.00325 -0.00235 -3.01889 D6 -0.98066 -0.00009 0.00062 -0.00255 -0.00193 -0.98259 D7 -3.09317 0.00008 0.00046 -0.00033 0.00013 -3.09304 D8 -0.98619 0.00002 0.00070 -0.00182 -0.00112 -0.98730 D9 1.04969 0.00002 0.00043 -0.00113 -0.00070 1.04899 D10 0.95658 -0.00009 0.00015 -0.00018 -0.00003 0.95655 D11 3.08944 0.00005 -0.00004 0.00216 0.00212 3.09156 D12 -1.14750 0.00000 -0.00009 0.00214 0.00205 -1.14545 D13 -1.15161 -0.00006 -0.00021 0.00082 0.00061 -1.15100 D14 0.98125 0.00008 -0.00040 0.00316 0.00276 0.98401 D15 3.02750 0.00003 -0.00045 0.00314 0.00269 3.03019 D16 3.10239 -0.00009 0.00008 -0.00028 -0.00020 3.10219 D17 -1.04793 0.00005 -0.00010 0.00205 0.00195 -1.04599 D18 0.99831 0.00000 -0.00015 0.00203 0.00188 1.00019 D19 0.94441 0.00013 -0.00074 0.00419 0.00345 0.94786 D20 -1.15998 0.00007 -0.00078 0.00374 0.00296 -1.15702 D21 3.09053 -0.00006 -0.00043 0.00158 0.00115 3.09168 D22 -1.16260 0.00015 -0.00091 0.00560 0.00468 -1.15792 D23 3.01619 0.00008 -0.00095 0.00514 0.00419 3.02039 D24 0.98351 -0.00004 -0.00060 0.00298 0.00238 0.98590 D25 3.08603 0.00006 -0.00077 0.00400 0.00323 3.08926 D26 0.98164 0.00000 -0.00080 0.00354 0.00274 0.98438 D27 -1.05104 -0.00013 -0.00045 0.00138 0.00093 -1.05012 D28 -0.95249 -0.00008 0.00032 -0.00638 -0.00606 -0.95855 D29 1.14945 -0.00018 0.00082 -0.00765 -0.00684 1.14261 D30 -3.09786 0.00002 0.00047 -0.00447 -0.00400 -3.10186 D31 1.15139 -0.00001 0.00026 -0.00578 -0.00552 1.14587 D32 -3.02986 -0.00012 0.00076 -0.00705 -0.00629 -3.03616 D33 -0.99398 0.00008 0.00041 -0.00387 -0.00346 -0.99744 D34 -3.09962 -0.00001 0.00024 -0.00471 -0.00447 -3.10409 D35 -0.99769 -0.00012 0.00074 -0.00598 -0.00524 -1.00293 D36 1.03819 0.00008 0.00039 -0.00280 -0.00241 1.03578 D37 0.94280 0.00014 0.00016 0.00388 0.00404 0.94684 D38 -1.11326 0.00029 0.00023 0.01106 0.01129 -1.10197 D39 3.11945 -0.00036 0.00131 -0.00116 0.00015 3.11960 D40 -1.16704 0.00009 -0.00041 0.00280 0.00239 -1.16465 D41 3.06008 0.00023 -0.00034 0.00998 0.00964 3.06972 D42 1.00961 -0.00042 0.00074 -0.00224 -0.00150 1.00811 D43 3.09513 0.00008 0.00015 0.00222 0.00237 3.09750 D44 1.03906 0.00023 0.00022 0.00940 0.00962 1.04868 D45 -1.01141 -0.00043 0.00130 -0.00282 -0.00152 -1.01293 D46 -0.94096 -0.00002 -0.00015 -0.00073 -0.00088 -0.94184 D47 -3.09800 0.00018 -0.00024 -0.00019 -0.00043 -3.09844 D48 1.17148 -0.00013 -0.00023 -0.00356 -0.00379 1.16769 D49 1.11522 -0.00022 -0.00006 -0.00689 -0.00695 1.10828 D50 -1.04182 -0.00003 -0.00016 -0.00635 -0.00650 -1.04832 D51 -3.05552 -0.00034 -0.00014 -0.00971 -0.00986 -3.06538 D52 3.11821 0.00007 -0.00199 0.00117 -0.00082 3.11738 D53 0.96117 0.00027 -0.00209 0.00171 -0.00038 0.96079 D54 -1.05254 -0.00005 -0.00208 -0.00166 -0.00373 -1.05627 D55 -0.94341 0.00037 -0.02775 -0.03663 -0.06441 -1.00783 D56 1.10419 -0.00078 -0.02050 -0.04890 -0.06936 1.03483 D57 1.23963 0.00028 -0.02691 -0.04115 -0.06809 1.17154 D58 -2.99595 -0.00086 -0.01966 -0.05342 -0.07304 -3.06899 D59 -3.01595 0.00016 -0.02776 -0.04183 -0.06964 -3.08558 D60 -0.96835 -0.00098 -0.02051 -0.05409 -0.07458 -1.04293 Item Value Threshold Converged? Maximum Force 0.003315 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.093513 0.001800 NO RMS Displacement 0.015778 0.001200 NO Predicted change in Energy=-1.093753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004486 0.048139 0.012059 2 6 0 -0.015109 0.017398 1.547897 3 6 0 1.411591 -0.032628 2.113980 4 6 0 2.270750 1.119347 1.566744 5 6 0 2.292883 1.157020 0.024097 6 6 0 0.860870 1.196362 -0.529678 7 1 0 0.901980 1.177913 -1.624370 8 1 0 0.403850 2.159196 -0.249976 9 1 0 2.762944 0.226485 -0.329020 10 7 0 3.075408 2.255571 -0.554367 11 1 0 2.719424 3.150012 -0.219415 12 1 0 4.045598 2.199991 -0.248133 13 1 0 1.869933 2.078745 1.930978 14 1 0 3.298257 1.045844 1.949226 15 1 0 1.875353 -0.991749 1.839440 16 1 0 1.389943 -0.002865 3.210652 17 1 0 -0.522805 0.917687 1.924668 18 1 0 -0.596687 -0.840980 1.907125 19 1 0 0.388622 -0.907972 -0.363996 20 1 0 -1.028047 0.133598 -0.373814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536182 0.000000 3 C 2.535719 1.535717 0.000000 4 C 2.956557 2.537676 1.537747 0.000000 5 C 2.551012 2.991242 2.561162 1.543266 0.000000 6 C 1.536468 2.544329 2.966924 2.527583 1.535863 7 H 2.185400 3.500161 3.962370 3.472776 2.156963 8 H 2.166093 2.827573 3.377561 2.804830 2.155902 9 H 2.794068 3.359184 2.803845 2.152529 1.100701 10 N 3.831363 4.356630 3.888987 2.537241 1.467577 11 H 4.134596 4.518222 4.157446 2.741400 2.052621 12 H 4.593621 4.947603 4.183558 2.758923 2.057647 13 H 3.364380 2.819448 2.168286 1.101710 2.159782 14 H 3.956784 3.492443 2.179392 1.098847 2.174686 15 H 2.820370 2.162689 1.100164 2.165046 2.843767 16 H 3.489703 2.177002 1.097289 2.176606 3.509240 17 H 2.163987 1.100105 2.163521 2.823601 3.405517 18 H 2.175432 1.097310 2.174719 3.490120 3.985901 19 H 1.100046 2.162093 2.820117 3.373453 2.835668 20 H 1.097213 2.175435 3.488350 3.952155 3.497756 6 7 8 9 10 6 C 0.000000 7 H 1.095620 0.000000 8 H 1.101885 1.760685 0.000000 9 H 2.144484 2.458929 3.050728 0.000000 10 N 2.454936 2.651422 2.690569 2.065334 0.000000 11 H 2.714266 3.027570 2.518835 2.925904 1.019285 12 H 3.350975 3.580643 3.641977 2.355094 1.018891 13 H 2.802077 3.793275 2.629150 3.055474 2.767919 14 H 3.479723 4.304669 3.801792 2.479579 2.789459 15 H 3.380787 4.201532 4.057022 2.640859 4.208982 16 H 3.963348 5.000978 4.197955 3.803553 4.702839 17 H 2.831259 3.833197 2.670039 4.043886 4.569757 18 H 3.494744 4.335134 3.828212 4.174560 5.397393 19 H 2.163028 2.490581 3.069325 2.631657 4.154884 20 H 2.172962 2.525765 2.483689 3.792393 4.623170 11 12 13 14 15 11 H 0.000000 12 H 1.631595 0.000000 13 H 2.548222 3.081678 0.000000 14 H 3.076617 2.592096 1.762761 0.000000 15 H 4.701651 4.388067 3.071862 2.487668 0.000000 16 H 4.844947 4.885517 2.490192 2.516475 1.758902 17 H 4.482456 5.218781 2.659566 3.823289 3.066654 18 H 5.607743 5.953440 3.822248 4.328101 2.477558 19 H 4.681963 4.800660 4.047427 4.199329 2.659421 20 H 4.813120 5.479749 4.182577 4.994558 3.820292 16 17 18 19 20 16 H 0.000000 17 H 2.481889 0.000000 18 H 2.519587 1.760305 0.000000 19 H 3.820991 3.066221 2.476552 0.000000 20 H 4.325933 2.480541 2.517649 1.758385 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.185050 -1.257661 0.215927 2 6 0 -1.889094 0.012321 -0.285393 3 6 0 -1.169614 1.277980 0.203364 4 6 0 0.320021 1.256512 -0.177681 5 6 0 1.039018 -0.012991 0.325386 6 6 0 0.304381 -1.270969 -0.161106 7 1 0 0.807005 -2.155918 0.244624 8 1 0 0.401415 -1.331030 -1.257065 9 1 0 1.001710 -0.007875 1.425443 10 7 0 2.458875 -0.100915 -0.035248 11 1 0 2.563755 -0.056209 -1.048137 12 1 0 2.970856 0.695281 0.341695 13 1 0 0.417048 1.298016 -1.274324 14 1 0 0.828306 2.148588 0.213869 15 1 0 -1.262131 1.345931 1.297523 16 1 0 -1.653150 2.174955 -0.203663 17 1 0 -1.905550 0.007087 -1.385363 18 1 0 -2.936605 0.020647 0.041317 19 1 0 -1.280395 -1.313395 1.310416 20 1 0 -1.682363 -2.150827 -0.182584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2334956 2.1826934 1.5851798 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8376422376 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.44D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001222 0.000130 -0.000813 Ang= 0.17 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=38603515. 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) = -291.224217130 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 0.000138339 -0.000294274 0.000037069 2 6 -0.000068744 0.000032265 0.000015378 3 6 0.000117873 -0.000016707 -0.000286524 4 6 0.000146588 0.000399198 0.000096226 5 6 0.000220747 -0.000694298 0.001199687 6 6 0.000382962 0.000870151 -0.000194214 7 1 -0.000162649 -0.000147076 -0.000235713 8 1 -0.000180857 0.000088591 0.000130903 9 1 -0.000000417 -0.000129464 -0.000127736 10 7 -0.000235772 -0.000477504 -0.003168559 11 1 -0.000344722 0.000336910 0.001155641 12 1 -0.000115274 -0.000077794 0.001337722 13 1 -0.000072858 0.000047625 0.000042954 14 1 0.000170987 -0.000061251 0.000036471 15 1 0.000043210 -0.000034570 -0.000106254 16 1 0.000043956 0.000097197 0.000153755 17 1 0.000011987 0.000126836 0.000046596 18 1 -0.000111082 -0.000152419 0.000008242 19 1 0.000103816 -0.000068439 -0.000030454 20 1 -0.000088090 0.000155023 -0.000111190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003168559 RMS 0.000538721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399303 RMS 0.000258815 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.43D-04 DEPred=-1.09D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 2.6298D+00 5.2482D-01 Trust test= 1.31D+00 RLast= 1.75D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.00460 0.00467 0.00564 0.01800 Eigenvalues --- 0.01870 0.03577 0.03769 0.03795 0.04051 Eigenvalues --- 0.04736 0.04791 0.04848 0.05002 0.05391 Eigenvalues --- 0.05439 0.05658 0.06170 0.06662 0.08088 Eigenvalues --- 0.08102 0.08188 0.08221 0.08288 0.08463 Eigenvalues --- 0.08738 0.12065 0.12163 0.14256 0.15983 Eigenvalues --- 0.17437 0.18231 0.19331 0.22328 0.27363 Eigenvalues --- 0.27387 0.27675 0.28770 0.28789 0.29026 Eigenvalues --- 0.31745 0.31899 0.31907 0.31914 0.31921 Eigenvalues --- 0.31954 0.31961 0.31966 0.31976 0.31981 Eigenvalues --- 0.33590 0.41926 0.44843 0.53606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.28181786D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50553 -0.58358 0.07805 Iteration 1 RMS(Cart)= 0.00754750 RMS(Int)= 0.00014414 Iteration 2 RMS(Cart)= 0.00014030 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90296 0.00012 0.00016 0.00060 0.00076 2.90373 R2 2.90350 0.00004 0.00100 -0.00008 0.00093 2.90444 R3 2.07879 0.00011 -0.00040 0.00020 -0.00020 2.07859 R4 2.07343 0.00013 0.00013 -0.00014 -0.00001 2.07342 R5 2.90208 0.00018 0.00053 0.00044 0.00097 2.90306 R6 2.07890 0.00012 -0.00015 0.00007 -0.00008 2.07882 R7 2.07362 0.00018 -0.00006 0.00011 0.00005 2.07367 R8 2.90592 -0.00013 -0.00020 -0.00016 -0.00036 2.90556 R9 2.07901 0.00007 -0.00036 0.00000 -0.00036 2.07865 R10 2.07358 0.00016 -0.00012 0.00018 0.00007 2.07364 R11 2.91635 -0.00011 0.00065 -0.00048 0.00017 2.91652 R12 2.08193 0.00008 -0.00073 0.00012 -0.00061 2.08132 R13 2.07652 0.00018 0.00045 -0.00001 0.00045 2.07697 R14 2.90236 -0.00006 0.00046 -0.00058 -0.00013 2.90223 R15 2.08002 0.00015 0.00005 -0.00011 -0.00005 2.07997 R16 2.77332 -0.00027 0.00349 -0.00074 0.00275 2.77607 R17 2.07042 0.00023 0.00025 0.00008 0.00032 2.07075 R18 2.08226 0.00018 -0.00025 0.00034 0.00009 2.08235 R19 1.92617 0.00079 0.00301 0.00029 0.00330 1.92947 R20 1.92542 0.00030 0.00402 -0.00028 0.00374 1.92917 A1 1.95127 0.00005 -0.00032 -0.00021 -0.00053 1.95073 A2 1.90377 -0.00003 -0.00009 0.00039 0.00031 1.90408 A3 1.92486 0.00007 0.00005 0.00061 0.00067 1.92553 A4 1.90470 0.00000 -0.00043 0.00042 -0.00001 1.90469 A5 1.92112 -0.00014 0.00017 -0.00153 -0.00137 1.91975 A6 1.85546 0.00005 0.00066 0.00036 0.00102 1.85649 A7 1.94202 -0.00007 -0.00072 0.00048 -0.00025 1.94177 A8 1.90628 0.00006 -0.00012 0.00006 -0.00006 1.90622 A9 1.92476 -0.00004 -0.00010 0.00002 -0.00008 1.92468 A10 1.90620 -0.00002 -0.00022 -0.00068 -0.00090 1.90530 A11 1.92434 0.00006 0.00075 0.00003 0.00078 1.92512 A12 1.85819 0.00001 0.00045 0.00007 0.00052 1.85871 A13 1.94279 0.00009 -0.00052 0.00029 -0.00023 1.94255 A14 1.90501 -0.00004 0.00040 -0.00045 -0.00004 1.90497 A15 1.92751 0.00003 0.00008 0.00046 0.00053 1.92804 A16 1.90579 -0.00002 0.00023 -0.00062 -0.00039 1.90540 A17 1.92450 -0.00012 -0.00086 0.00012 -0.00074 1.92376 A18 1.85602 0.00006 0.00075 0.00017 0.00092 1.85693 A19 1.96278 -0.00030 -0.00060 -0.00184 -0.00245 1.96033 A20 1.90863 0.00007 0.00112 -0.00004 0.00108 1.90971 A21 1.92672 0.00008 -0.00016 0.00008 -0.00008 1.92664 A22 1.89066 0.00011 -0.00091 0.00133 0.00042 1.89107 A23 1.91363 0.00009 -0.00029 0.00024 -0.00006 1.91357 A24 1.85810 -0.00002 0.00093 0.00039 0.00132 1.85942 A25 1.92588 0.00038 -0.00112 0.00097 -0.00015 1.92573 A26 1.88196 -0.00003 -0.00115 0.00188 0.00071 1.88267 A27 2.00416 -0.00013 0.00051 -0.00004 0.00046 2.00462 A28 1.87986 0.00004 -0.00192 0.00238 0.00047 1.88032 A29 1.91331 -0.00044 -0.00174 -0.00201 -0.00374 1.90957 A30 1.85320 0.00018 0.00552 -0.00304 0.00248 1.85568 A31 1.95936 -0.00032 0.00049 -0.00255 -0.00207 1.95728 A32 1.93996 -0.00009 -0.00128 -0.00061 -0.00188 1.93808 A33 1.90700 0.00005 -0.00100 0.00020 -0.00080 1.90621 A34 1.90164 0.00025 0.00140 0.00105 0.00245 1.90409 A35 1.89397 0.00013 -0.00069 0.00138 0.00069 1.89466 A36 1.85866 -0.00001 0.00112 0.00075 0.00187 1.86052 A37 1.91890 -0.00119 -0.00539 -0.00380 -0.00921 1.90969 A38 1.92668 -0.00140 0.00014 -0.00896 -0.00885 1.91784 A39 1.85632 0.00030 -0.00423 -0.00324 -0.00751 1.84881 D1 -0.94953 -0.00003 -0.00026 0.00018 -0.00008 -0.94961 D2 1.15621 -0.00006 -0.00108 -0.00032 -0.00140 1.15481 D3 -3.09068 -0.00003 -0.00066 -0.00019 -0.00085 -3.09153 D4 1.15856 -0.00002 -0.00106 0.00084 -0.00022 1.15834 D5 -3.01889 -0.00005 -0.00188 0.00033 -0.00155 -3.02044 D6 -0.98259 -0.00003 -0.00146 0.00046 -0.00099 -0.98359 D7 -3.09304 0.00006 -0.00029 0.00186 0.00157 -3.09147 D8 -0.98730 0.00003 -0.00111 0.00135 0.00025 -0.98706 D9 1.04899 0.00006 -0.00068 0.00148 0.00080 1.04979 D10 0.95655 -0.00004 -0.00013 0.00195 0.00182 0.95837 D11 3.09156 0.00000 0.00110 0.00105 0.00214 3.09370 D12 -1.14545 -0.00003 0.00110 0.00172 0.00283 -1.14262 D13 -1.15100 -0.00003 0.00047 0.00131 0.00178 -1.14921 D14 0.98401 0.00001 0.00170 0.00041 0.00211 0.98612 D15 3.03019 -0.00002 0.00171 0.00108 0.00279 3.03298 D16 3.10219 -0.00001 -0.00017 0.00150 0.00133 3.10352 D17 -1.04599 0.00003 0.00106 0.00059 0.00165 -1.04433 D18 1.00019 0.00000 0.00107 0.00127 0.00234 1.00253 D19 0.94786 0.00006 0.00232 -0.00143 0.00089 0.94875 D20 -1.15702 0.00006 0.00210 -0.00055 0.00155 -1.15547 D21 3.09168 0.00000 0.00091 -0.00075 0.00016 3.09183 D22 -1.15792 0.00004 0.00307 -0.00136 0.00171 -1.15621 D23 3.02039 0.00004 0.00285 -0.00048 0.00238 3.02276 D24 0.98590 -0.00002 0.00167 -0.00068 0.00098 0.98688 D25 3.08926 0.00001 0.00223 -0.00106 0.00116 3.09042 D26 0.98438 0.00001 0.00201 -0.00018 0.00183 0.98621 D27 -1.05012 -0.00005 0.00082 -0.00038 0.00043 -1.04968 D28 -0.95855 0.00001 -0.00331 0.00049 -0.00282 -0.96137 D29 1.14261 -0.00001 -0.00409 0.00094 -0.00315 1.13946 D30 -3.10186 0.00005 -0.00239 0.00143 -0.00095 -3.10282 D31 1.14587 0.00000 -0.00299 -0.00029 -0.00328 1.14259 D32 -3.03616 -0.00002 -0.00377 0.00016 -0.00361 -3.03976 D33 -0.99744 0.00004 -0.00207 0.00065 -0.00141 -0.99886 D34 -3.10409 -0.00002 -0.00245 -0.00038 -0.00282 -3.10691 D35 -1.00293 -0.00003 -0.00322 0.00008 -0.00315 -1.00608 D36 1.03578 0.00003 -0.00152 0.00057 -0.00096 1.03483 D37 0.94684 0.00022 0.00192 0.00359 0.00551 0.95235 D38 -1.10197 -0.00003 0.00553 -0.00090 0.00462 -1.09735 D39 3.11960 -0.00016 -0.00093 0.00165 0.00071 3.12031 D40 -1.16465 0.00025 0.00152 0.00390 0.00543 -1.15922 D41 3.06972 0.00001 0.00513 -0.00059 0.00454 3.07425 D42 1.00811 -0.00013 -0.00133 0.00196 0.00063 1.00874 D43 3.09750 0.00017 0.00108 0.00258 0.00366 3.10116 D44 1.04868 -0.00007 0.00469 -0.00192 0.00277 1.05145 D45 -1.01293 -0.00020 -0.00177 0.00063 -0.00114 -1.01407 D46 -0.94184 -0.00020 -0.00033 -0.00474 -0.00507 -0.94690 D47 -3.09844 -0.00005 -0.00003 -0.00297 -0.00300 -3.10144 D48 1.16769 -0.00025 -0.00174 -0.00517 -0.00691 1.16078 D49 1.10828 0.00000 -0.00346 -0.00056 -0.00402 1.10425 D50 -1.04832 0.00015 -0.00317 0.00121 -0.00196 -1.05028 D51 -3.06538 -0.00005 -0.00487 -0.00099 -0.00587 -3.07125 D52 3.11738 0.00001 0.00112 -0.00390 -0.00278 3.11460 D53 0.96079 0.00016 0.00142 -0.00214 -0.00072 0.96007 D54 -1.05627 -0.00004 -0.00028 -0.00434 -0.00463 -1.06090 D55 -1.00783 0.00047 -0.01112 -0.00898 -0.02010 -1.02793 D56 1.03483 -0.00072 -0.01922 -0.02058 -0.03978 0.99505 D57 1.17154 0.00052 -0.01364 -0.00935 -0.02299 1.14855 D58 -3.06899 -0.00066 -0.02173 -0.02095 -0.04267 -3.11166 D59 -3.08558 0.00046 -0.01376 -0.00920 -0.02298 -3.10856 D60 -1.04293 -0.00073 -0.02185 -0.02080 -0.04266 -1.08558 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.056243 0.001800 NO RMS Displacement 0.007568 0.001200 NO Predicted change in Energy=-4.499110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004208 0.049693 0.011633 2 6 0 -0.014023 0.018718 1.547875 3 6 0 1.413548 -0.033040 2.113002 4 6 0 2.272837 1.118751 1.566115 5 6 0 2.294560 1.152392 0.023277 6 6 0 0.862528 1.197672 -0.529811 7 1 0 0.900391 1.179439 -1.624796 8 1 0 0.407484 2.160450 -0.246534 9 1 0 2.760433 0.219230 -0.328363 10 7 0 3.077915 2.250041 -0.559459 11 1 0 2.703210 3.143222 -0.236456 12 1 0 4.039274 2.209727 -0.218370 13 1 0 1.871997 2.078558 1.928267 14 1 0 3.300593 1.044709 1.948502 15 1 0 1.876441 -0.991828 1.836604 16 1 0 1.393386 -0.003617 3.209747 17 1 0 -0.519271 0.920179 1.925012 18 1 0 -0.597069 -0.838647 1.907225 19 1 0 0.387741 -0.906522 -0.365062 20 1 0 -1.027496 0.137987 -0.374312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536586 0.000000 3 C 2.536263 1.536232 0.000000 4 C 2.957064 2.537742 1.537558 0.000000 5 C 2.549591 2.989845 2.558981 1.543358 0.000000 6 C 1.536961 2.544613 2.966941 2.527470 1.535797 7 H 2.184611 3.499896 3.962900 3.474076 2.158839 8 H 2.165972 2.825701 3.375052 2.801852 2.156394 9 H 2.790623 3.355307 2.799643 2.153122 1.100673 10 N 3.829773 4.356575 3.889040 2.538904 1.469034 11 H 4.118444 4.508849 4.155939 2.744625 2.048868 12 H 4.590032 4.934507 4.166502 2.737685 2.054356 13 H 3.363023 2.818636 2.168675 1.101388 2.159937 14 H 3.957679 3.492827 2.179344 1.099084 2.174900 15 H 2.819951 2.162966 1.099973 2.164448 2.839130 16 H 3.490565 2.177870 1.097325 2.175930 3.507430 17 H 2.164267 1.100063 2.163275 2.822074 3.404139 18 H 2.175753 1.097337 2.175759 3.490576 3.984346 19 H 1.099941 2.162594 2.820648 3.374131 2.833001 20 H 1.097209 2.176271 3.489223 3.952132 3.496162 6 7 8 9 10 6 C 0.000000 7 H 1.095791 0.000000 8 H 1.101932 1.762086 0.000000 9 H 2.144755 2.462214 3.051459 0.000000 10 N 2.452815 2.650046 2.690196 2.068428 0.000000 11 H 2.694315 3.005676 2.497259 2.925996 1.021032 12 H 3.348577 3.590559 3.632234 2.368462 1.020871 13 H 2.799489 3.791661 2.623217 3.055945 2.769915 14 H 3.479885 4.306691 3.799098 2.481392 2.791466 15 H 3.379623 4.200996 4.053906 2.633474 4.206468 16 H 3.963484 5.001547 4.195363 3.799566 4.703566 17 H 2.830641 3.831944 2.666976 4.040481 4.569560 18 H 3.495163 4.334770 3.826537 4.170105 5.397225 19 H 2.163376 2.490175 3.069325 2.626467 4.151954 20 H 2.172396 2.522911 2.483113 3.789078 4.620547 11 12 13 14 15 11 H 0.000000 12 H 1.629972 0.000000 13 H 2.551559 3.053252 0.000000 14 H 3.087826 2.568707 1.763559 0.000000 15 H 4.698911 4.376153 3.071757 2.487612 0.000000 16 H 4.847118 4.863292 2.491328 2.515386 1.759382 17 H 4.471940 5.199746 2.657069 3.821966 3.066435 18 H 5.598436 5.941920 3.821886 4.329030 2.479255 19 H 4.666729 4.802731 4.046366 4.200546 2.659105 20 H 4.792558 5.476183 4.180281 4.994994 3.820665 16 17 18 19 20 16 H 0.000000 17 H 2.482378 0.000000 18 H 2.521061 1.760635 0.000000 19 H 3.821756 3.066585 2.477448 0.000000 20 H 4.327378 2.481332 2.518828 1.758971 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.183287 -1.258541 0.216156 2 6 0 -1.888558 0.011104 -0.285531 3 6 0 -1.169542 1.277651 0.203225 4 6 0 0.319575 1.257284 -0.179138 5 6 0 1.037593 -0.011299 0.327912 6 6 0 0.306489 -1.270091 -0.161576 7 1 0 0.808179 -2.156239 0.243155 8 1 0 0.402281 -1.327271 -1.257846 9 1 0 0.996282 -0.005951 1.427797 10 7 0 2.459140 -0.101566 -0.031415 11 1 0 2.554506 -0.078240 -1.047716 12 1 0 2.957784 0.718836 0.315679 13 1 0 0.416651 1.295847 -1.275562 14 1 0 0.827449 2.150293 0.211485 15 1 0 -1.260657 1.344751 1.297362 16 1 0 -1.653358 2.174680 -0.203447 17 1 0 -1.903861 0.006212 -1.385476 18 1 0 -2.936274 0.018226 0.040643 19 1 0 -1.278121 -1.314263 1.310584 20 1 0 -1.678470 -2.152577 -0.183046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2311661 2.1848687 1.5861690 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8620873462 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.44D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 0.000028 -0.000296 Ang= 0.06 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=38603515. 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) = -291.224277807 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 0.000108448 0.000087612 0.000145565 2 6 0.000138554 0.000067079 -0.000110402 3 6 -0.000130368 0.000086441 -0.000171468 4 6 0.000282205 0.000085117 -0.000438485 5 6 -0.000257501 0.000057089 0.000551453 6 6 0.000156041 -0.000044247 0.000094192 7 1 0.000013922 0.000012499 -0.000102613 8 1 -0.000094732 0.000101478 0.000015252 9 1 0.000153079 -0.000034534 -0.000131804 10 7 0.000672181 -0.000013697 -0.000909501 11 1 0.000079102 -0.000359781 0.000457553 12 1 -0.000932230 0.000044345 0.000325024 13 1 -0.000080902 0.000166606 0.000151445 14 1 0.000043242 -0.000007259 0.000040367 15 1 0.000085273 -0.000131898 -0.000041837 16 1 -0.000038645 -0.000007529 0.000119319 17 1 -0.000078601 0.000097997 0.000041745 18 1 -0.000043820 -0.000126940 0.000044435 19 1 0.000056623 -0.000088658 -0.000061213 20 1 -0.000131870 0.000008282 -0.000019027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932230 RMS 0.000247145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000770969 RMS 0.000147927 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -6.07D-05 DEPred=-4.50D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 2.6298D+00 2.5839D-01 Trust test= 1.35D+00 RLast= 8.61D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00296 0.00462 0.00468 0.00569 0.01803 Eigenvalues --- 0.01871 0.03535 0.03613 0.03812 0.03853 Eigenvalues --- 0.04119 0.04741 0.04797 0.04867 0.05355 Eigenvalues --- 0.05445 0.05666 0.06245 0.06653 0.08084 Eigenvalues --- 0.08101 0.08179 0.08210 0.08283 0.08443 Eigenvalues --- 0.08714 0.12063 0.12150 0.14349 0.15833 Eigenvalues --- 0.16340 0.18031 0.19214 0.22277 0.27359 Eigenvalues --- 0.27414 0.27687 0.28789 0.28931 0.29022 Eigenvalues --- 0.31744 0.31901 0.31907 0.31916 0.31922 Eigenvalues --- 0.31961 0.31963 0.31974 0.31978 0.32043 Eigenvalues --- 0.33370 0.41476 0.44586 0.59346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.40382075D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61233 -0.78293 0.15846 0.01214 Iteration 1 RMS(Cart)= 0.00343644 RMS(Int)= 0.00003569 Iteration 2 RMS(Cart)= 0.00002753 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90373 -0.00007 0.00044 -0.00068 -0.00024 2.90348 R2 2.90444 -0.00004 0.00037 0.00003 0.00040 2.90484 R3 2.07859 0.00012 0.00008 0.00004 0.00012 2.07871 R4 2.07342 0.00013 0.00005 0.00023 0.00028 2.07371 R5 2.90306 -0.00005 0.00048 -0.00052 -0.00004 2.90302 R6 2.07882 0.00014 0.00007 0.00020 0.00027 2.07909 R7 2.07367 0.00013 0.00013 0.00013 0.00026 2.07392 R8 2.90556 0.00004 -0.00012 0.00034 0.00022 2.90579 R9 2.07865 0.00016 -0.00006 0.00034 0.00028 2.07893 R10 2.07364 0.00012 0.00017 0.00005 0.00022 2.07386 R11 2.91652 -0.00029 -0.00033 -0.00084 -0.00117 2.91535 R12 2.08132 0.00023 -0.00007 0.00049 0.00042 2.08174 R13 2.07697 0.00005 0.00020 -0.00003 0.00017 2.07714 R14 2.90223 -0.00008 -0.00015 -0.00022 -0.00037 2.90187 R15 2.07997 0.00014 -0.00001 0.00024 0.00023 2.08020 R16 2.77607 -0.00029 0.00174 0.00017 0.00191 2.77798 R17 2.07075 0.00010 0.00021 -0.00003 0.00018 2.07093 R18 2.08235 0.00013 0.00013 0.00003 0.00016 2.08251 R19 1.92947 -0.00021 0.00128 -0.00039 0.00089 1.93036 R20 1.92917 -0.00077 0.00109 -0.00096 0.00012 1.92929 A1 1.95073 -0.00001 -0.00034 0.00013 -0.00022 1.95052 A2 1.90408 0.00002 0.00018 -0.00003 0.00015 1.90422 A3 1.92553 -0.00002 0.00043 -0.00062 -0.00020 1.92533 A4 1.90469 -0.00002 0.00012 -0.00043 -0.00031 1.90438 A5 1.91975 0.00003 -0.00081 0.00110 0.00030 1.92005 A6 1.85649 0.00000 0.00047 -0.00017 0.00030 1.85679 A7 1.94177 -0.00005 0.00002 -0.00027 -0.00025 1.94153 A8 1.90622 0.00002 0.00001 0.00009 0.00010 1.90632 A9 1.92468 0.00001 0.00003 -0.00002 0.00000 1.92469 A10 1.90530 0.00003 -0.00052 0.00080 0.00028 1.90558 A11 1.92512 -0.00001 0.00023 -0.00054 -0.00031 1.92480 A12 1.85871 0.00000 0.00023 -0.00003 0.00020 1.85891 A13 1.94255 0.00006 0.00007 0.00008 0.00015 1.94271 A14 1.90497 -0.00001 -0.00014 0.00041 0.00027 1.90524 A15 1.92804 -0.00003 0.00033 -0.00080 -0.00047 1.92757 A16 1.90540 -0.00002 -0.00036 0.00017 -0.00019 1.90521 A17 1.92376 -0.00001 -0.00029 0.00037 0.00007 1.92383 A18 1.85693 0.00001 0.00040 -0.00023 0.00016 1.85710 A19 1.96033 -0.00010 -0.00141 0.00063 -0.00079 1.95955 A20 1.90971 -0.00001 0.00019 -0.00022 -0.00003 1.90968 A21 1.92664 0.00002 0.00001 -0.00023 -0.00022 1.92642 A22 1.89107 0.00007 0.00052 0.00016 0.00068 1.89176 A23 1.91357 0.00005 0.00017 0.00006 0.00023 1.91380 A24 1.85942 -0.00003 0.00064 -0.00045 0.00019 1.85961 A25 1.92573 0.00011 0.00041 0.00040 0.00081 1.92654 A26 1.88267 0.00007 0.00073 0.00000 0.00073 1.88341 A27 2.00462 -0.00022 -0.00046 -0.00107 -0.00153 2.00309 A28 1.88032 -0.00001 0.00094 -0.00040 0.00054 1.88087 A29 1.90957 0.00006 -0.00178 0.00165 -0.00014 1.90943 A30 1.85568 0.00000 0.00031 -0.00064 -0.00033 1.85535 A31 1.95728 -0.00005 -0.00141 0.00122 -0.00019 1.95710 A32 1.93808 0.00003 -0.00081 0.00061 -0.00020 1.93788 A33 1.90621 -0.00002 -0.00007 -0.00037 -0.00044 1.90577 A34 1.90409 0.00001 0.00112 -0.00086 0.00027 1.90436 A35 1.89466 0.00005 0.00053 -0.00026 0.00027 1.89492 A36 1.86052 -0.00001 0.00078 -0.00045 0.00033 1.86085 A37 1.90969 -0.00064 -0.00476 -0.00236 -0.00720 1.90249 A38 1.91784 -0.00063 -0.00654 -0.00063 -0.00725 1.91059 A39 1.84881 0.00010 -0.00453 -0.00136 -0.00606 1.84275 D1 -0.94961 -0.00001 -0.00008 -0.00011 -0.00019 -0.94979 D2 1.15481 0.00002 -0.00071 0.00078 0.00008 1.15488 D3 -3.09153 0.00003 -0.00041 0.00079 0.00038 -3.09115 D4 1.15834 -0.00003 -0.00003 -0.00059 -0.00062 1.15772 D5 -3.02044 0.00000 -0.00065 0.00030 -0.00035 -3.02079 D6 -0.98359 0.00001 -0.00035 0.00030 -0.00005 -0.98364 D7 -3.09147 -0.00002 0.00088 -0.00117 -0.00028 -3.09175 D8 -0.98706 0.00000 0.00026 -0.00028 -0.00002 -0.98707 D9 1.04979 0.00001 0.00056 -0.00027 0.00029 1.05008 D10 0.95837 0.00000 0.00110 -0.00154 -0.00044 0.95793 D11 3.09370 0.00000 0.00096 -0.00133 -0.00037 3.09333 D12 -1.14262 -0.00001 0.00139 -0.00175 -0.00036 -1.14298 D13 -1.14921 0.00000 0.00101 -0.00129 -0.00028 -1.14949 D14 0.98612 0.00000 0.00087 -0.00108 -0.00021 0.98591 D15 3.03298 -0.00001 0.00130 -0.00150 -0.00019 3.03278 D16 3.10352 -0.00001 0.00084 -0.00147 -0.00063 3.10289 D17 -1.04433 -0.00001 0.00069 -0.00126 -0.00056 -1.04489 D18 1.00253 -0.00002 0.00113 -0.00167 -0.00054 1.00198 D19 0.94875 0.00002 0.00004 0.00085 0.00089 0.94964 D20 -1.15547 0.00002 0.00054 0.00031 0.00085 -1.15461 D21 3.09183 0.00003 -0.00005 0.00081 0.00076 3.09260 D22 -1.15621 0.00000 0.00036 0.00038 0.00073 -1.15547 D23 3.02276 0.00000 0.00085 -0.00016 0.00070 3.02346 D24 0.98688 0.00001 0.00027 0.00034 0.00061 0.98748 D25 3.09042 0.00000 0.00025 0.00025 0.00051 3.09093 D26 0.98621 -0.00001 0.00075 -0.00028 0.00047 0.98668 D27 -1.04968 0.00001 0.00016 0.00022 0.00038 -1.04930 D28 -0.96137 0.00001 -0.00073 0.00024 -0.00049 -0.96186 D29 1.13946 0.00002 -0.00086 0.00070 -0.00016 1.13930 D30 -3.10282 0.00000 0.00004 -0.00011 -0.00007 -3.10288 D31 1.14259 0.00001 -0.00110 0.00092 -0.00018 1.14241 D32 -3.03976 0.00003 -0.00123 0.00138 0.00015 -3.03961 D33 -0.99886 0.00001 -0.00033 0.00057 0.00024 -0.99862 D34 -3.10691 0.00001 -0.00099 0.00094 -0.00005 -3.10696 D35 -1.00608 0.00003 -0.00112 0.00140 0.00028 -1.00580 D36 1.03483 0.00000 -0.00022 0.00059 0.00037 1.03520 D37 0.95235 0.00003 0.00267 -0.00249 0.00018 0.95253 D38 -1.09735 -0.00006 0.00087 -0.00223 -0.00136 -1.09871 D39 3.12031 0.00003 0.00025 -0.00077 -0.00051 3.11980 D40 -1.15922 0.00005 0.00297 -0.00272 0.00025 -1.15897 D41 3.07425 -0.00004 0.00117 -0.00246 -0.00128 3.07297 D42 1.00874 0.00006 0.00055 -0.00100 -0.00044 1.00829 D43 3.10116 0.00002 0.00182 -0.00230 -0.00048 3.10067 D44 1.05145 -0.00007 0.00003 -0.00205 -0.00202 1.04943 D45 -1.01407 0.00002 -0.00059 -0.00058 -0.00118 -1.01525 D46 -0.94690 -0.00008 -0.00293 0.00292 -0.00002 -0.94692 D47 -3.10144 -0.00009 -0.00174 0.00191 0.00017 -3.10126 D48 1.16078 -0.00011 -0.00356 0.00305 -0.00051 1.16027 D49 1.10425 0.00005 -0.00127 0.00291 0.00163 1.10589 D50 -1.05028 0.00004 -0.00007 0.00190 0.00183 -1.04845 D51 -3.07125 0.00003 -0.00189 0.00304 0.00114 -3.07010 D52 3.11460 0.00008 -0.00132 0.00279 0.00147 3.11607 D53 0.96007 0.00007 -0.00013 0.00179 0.00166 0.96173 D54 -1.06090 0.00005 -0.00195 0.00293 0.00098 -1.05992 D55 -1.02793 0.00025 0.00201 -0.00391 -0.00195 -1.02988 D56 0.99505 -0.00036 -0.01006 -0.00727 -0.01729 0.97776 D57 1.14855 0.00028 0.00077 -0.00285 -0.00213 1.14642 D58 -3.11166 -0.00032 -0.01131 -0.00621 -0.01747 -3.12913 D59 -3.10856 0.00030 0.00114 -0.00283 -0.00173 -3.11030 D60 -1.08558 -0.00031 -0.01093 -0.00619 -0.01707 -1.10266 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.028802 0.001800 NO RMS Displacement 0.003441 0.001200 NO Predicted change in Energy=-1.150199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004731 0.049922 0.011778 2 6 0 -0.013490 0.020274 1.547923 3 6 0 1.414548 -0.032501 2.111723 4 6 0 2.274411 1.118669 1.564101 5 6 0 2.294694 1.150925 0.021836 6 6 0 0.862808 1.196937 -0.531027 7 1 0 0.900209 1.177518 -1.626103 8 1 0 0.408171 2.160141 -0.248218 9 1 0 2.760843 0.217906 -0.330196 10 7 0 3.078730 2.249417 -0.560945 11 1 0 2.697736 3.139415 -0.235032 12 1 0 4.034203 2.212653 -0.203129 13 1 0 1.874482 2.078991 1.926565 14 1 0 3.302432 1.043591 1.945835 15 1 0 1.876789 -0.991697 1.835053 16 1 0 1.394914 -0.002885 3.208586 17 1 0 -0.517810 0.922540 1.924795 18 1 0 -0.596772 -0.836603 1.908466 19 1 0 0.386543 -0.906792 -0.364540 20 1 0 -1.028437 0.138690 -0.373376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536456 0.000000 3 C 2.535925 1.536212 0.000000 4 C 2.957434 2.537957 1.537677 0.000000 5 C 2.549444 2.989152 2.557887 1.542736 0.000000 6 C 1.537175 2.544498 2.966490 2.527511 1.535601 7 H 2.184730 3.499785 3.962327 3.474089 2.158934 8 H 2.165897 2.825412 3.374877 2.802145 2.156482 9 H 2.791695 3.356085 2.799675 2.153219 1.100793 10 N 3.830603 4.356400 3.888420 2.537979 1.470044 11 H 4.112081 4.500968 4.149083 2.738521 2.045120 12 H 4.586565 4.925092 4.154739 2.723375 2.050309 13 H 3.363773 2.818886 2.168922 1.101608 2.160064 14 H 3.957939 3.492972 2.179358 1.099175 2.174587 15 H 2.819472 2.163258 1.100123 2.164524 2.837821 16 H 3.490183 2.177600 1.097438 2.176173 3.506603 17 H 2.164335 1.100206 2.163573 2.822244 3.403468 18 H 2.175744 1.097473 2.175615 3.490755 3.983744 19 H 1.100006 2.162636 2.820117 3.374344 2.832760 20 H 1.097359 2.176127 3.489011 3.952592 3.496285 6 7 8 9 10 6 C 0.000000 7 H 1.095886 0.000000 8 H 1.102015 1.762445 0.000000 9 H 2.145080 2.462151 3.051894 0.000000 10 N 2.453348 2.651317 2.690288 2.069139 0.000000 11 H 2.688456 3.002536 2.490233 2.923740 1.021505 12 H 3.346183 3.594201 3.626692 2.369939 1.020937 13 H 2.800225 3.792533 2.624182 3.056508 2.768928 14 H 3.479960 4.306664 3.799644 2.481006 2.790699 15 H 3.378848 4.199857 4.053509 2.633057 4.205982 16 H 3.963258 5.001230 4.195454 3.799669 4.702921 17 H 2.830629 3.832058 2.666662 4.041170 4.568873 18 H 3.495252 4.334837 3.826444 4.170991 5.397297 19 H 2.163383 2.489928 3.069214 2.627437 4.153083 20 H 2.172913 2.523522 2.483097 3.790353 4.621598 11 12 13 14 15 11 H 0.000000 12 H 1.626668 0.000000 13 H 2.544553 3.036093 0.000000 14 H 3.084528 2.553476 1.763935 0.000000 15 H 4.693111 4.367663 3.072052 2.487394 0.000000 16 H 4.840444 4.849150 2.491540 2.515607 1.759701 17 H 4.463085 5.187801 2.657149 3.822217 3.066995 18 H 5.590804 5.933189 3.822056 4.329009 2.479506 19 H 4.661564 4.802335 4.046977 4.200505 2.658243 20 H 4.786215 5.473631 4.181080 4.995399 3.820376 16 17 18 19 20 16 H 0.000000 17 H 2.482547 0.000000 18 H 2.520360 1.760989 0.000000 19 H 3.821138 3.066817 2.477578 0.000000 20 H 4.327023 2.481281 2.518796 1.759341 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.184721 -1.257690 0.215771 2 6 0 -1.887921 0.012719 -0.286493 3 6 0 -1.167733 1.278148 0.203369 4 6 0 0.321643 1.256652 -0.178400 5 6 0 1.037081 -0.012517 0.328939 6 6 0 0.305565 -1.270746 -0.160770 7 1 0 0.805943 -2.157391 0.244754 8 1 0 0.401741 -1.328318 -1.257069 9 1 0 0.996536 -0.007160 1.428972 10 7 0 2.459443 -0.103300 -0.031163 11 1 0 2.547054 -0.081138 -1.048662 12 1 0 2.949092 0.727333 0.304404 13 1 0 0.419210 1.295745 -1.274983 14 1 0 0.830008 2.149090 0.213142 15 1 0 -1.259060 1.344888 1.297661 16 1 0 -1.650753 2.175764 -0.203261 17 1 0 -1.902327 0.007937 -1.386595 18 1 0 -2.935959 0.021295 0.039066 19 1 0 -1.280188 -1.313241 1.310218 20 1 0 -1.680881 -2.151111 -0.184004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2307135 2.1859013 1.5867094 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8880866623 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.44D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000022 0.000374 Ang= 0.04 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=38603515. 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) = -291.224291889 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 0.000084541 0.000113449 0.000016751 2 6 0.000123763 -0.000002756 -0.000080717 3 6 -0.000083141 0.000090529 0.000019533 4 6 0.000102340 -0.000052783 -0.000230520 5 6 -0.000157118 0.000091452 0.000077471 6 6 -0.000005465 -0.000149920 0.000109963 7 1 0.000012408 0.000045228 -0.000042037 8 1 -0.000037075 0.000078850 -0.000018306 9 1 0.000064669 -0.000021715 -0.000047891 10 7 0.000305366 0.000063864 0.000152387 11 1 0.000099261 -0.000220258 0.000008801 12 1 -0.000443504 0.000043671 -0.000096670 13 1 -0.000035315 0.000058956 0.000083067 14 1 0.000005812 0.000011033 0.000029327 15 1 0.000014962 -0.000046187 -0.000010506 16 1 0.000008438 -0.000019962 0.000049964 17 1 -0.000025391 0.000015014 0.000025066 18 1 -0.000019450 -0.000040147 0.000017637 19 1 0.000001714 -0.000063887 -0.000032942 20 1 -0.000016814 0.000005568 -0.000030379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443504 RMS 0.000102610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450323 RMS 0.000056317 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.41D-05 DEPred=-1.15D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 2.6298D+00 9.9138D-02 Trust test= 1.22D+00 RLast= 3.30D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00303 0.00463 0.00469 0.00570 0.01804 Eigenvalues --- 0.01872 0.03382 0.03594 0.03813 0.03836 Eigenvalues --- 0.04101 0.04741 0.04797 0.04861 0.05348 Eigenvalues --- 0.05451 0.05665 0.06186 0.06651 0.08082 Eigenvalues --- 0.08100 0.08179 0.08201 0.08275 0.08399 Eigenvalues --- 0.08705 0.12060 0.12165 0.14282 0.15528 Eigenvalues --- 0.16172 0.18078 0.19215 0.22328 0.27328 Eigenvalues --- 0.27407 0.27693 0.28796 0.28830 0.29043 Eigenvalues --- 0.31747 0.31901 0.31906 0.31916 0.31921 Eigenvalues --- 0.31961 0.31963 0.31975 0.31986 0.32018 Eigenvalues --- 0.33216 0.41061 0.44501 0.54816 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.99340826D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17942 -0.20036 -0.04311 0.07277 -0.00872 Iteration 1 RMS(Cart)= 0.00061994 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90348 0.00001 -0.00008 0.00008 0.00000 2.90349 R2 2.90484 -0.00010 -0.00007 -0.00033 -0.00040 2.90444 R3 2.07871 0.00007 0.00008 0.00011 0.00019 2.07890 R4 2.07371 0.00003 0.00004 0.00003 0.00007 2.07378 R5 2.90302 -0.00004 -0.00009 0.00001 -0.00008 2.90294 R6 2.07909 0.00004 0.00007 0.00003 0.00010 2.07919 R7 2.07392 0.00005 0.00006 0.00007 0.00013 2.07405 R8 2.90579 -0.00001 0.00007 -0.00001 0.00006 2.90585 R9 2.07893 0.00004 0.00010 0.00002 0.00012 2.07905 R10 2.07386 0.00005 0.00005 0.00009 0.00014 2.07400 R11 2.91535 -0.00009 -0.00030 -0.00010 -0.00041 2.91494 R12 2.08174 0.00009 0.00018 0.00011 0.00029 2.08202 R13 2.07714 0.00001 -0.00003 0.00008 0.00004 2.07718 R14 2.90187 -0.00005 -0.00012 -0.00021 -0.00033 2.90154 R15 2.08020 0.00006 0.00004 0.00016 0.00019 2.08039 R16 2.77798 -0.00013 -0.00012 0.00010 -0.00002 2.77796 R17 2.07093 0.00004 0.00000 0.00012 0.00012 2.07105 R18 2.08251 0.00008 0.00006 0.00016 0.00022 2.08272 R19 1.93036 -0.00023 -0.00028 -0.00009 -0.00038 1.92999 R20 1.92929 -0.00045 -0.00056 -0.00029 -0.00085 1.92844 A1 1.95052 -0.00001 0.00001 -0.00012 -0.00011 1.95041 A2 1.90422 0.00000 0.00003 0.00007 0.00010 1.90432 A3 1.92533 0.00002 -0.00005 0.00015 0.00010 1.92543 A4 1.90438 0.00002 0.00000 0.00021 0.00021 1.90459 A5 1.92005 -0.00002 0.00006 -0.00022 -0.00015 1.91989 A6 1.85679 -0.00001 -0.00005 -0.00010 -0.00015 1.85664 A7 1.94153 0.00002 0.00005 0.00033 0.00038 1.94191 A8 1.90632 0.00000 0.00003 -0.00005 -0.00002 1.90630 A9 1.92469 0.00000 0.00002 -0.00001 0.00001 1.92470 A10 1.90558 0.00000 0.00010 -0.00016 -0.00006 1.90552 A11 1.92480 -0.00002 -0.00017 0.00001 -0.00016 1.92465 A12 1.85891 0.00000 -0.00003 -0.00015 -0.00018 1.85873 A13 1.94271 -0.00002 0.00010 0.00001 0.00011 1.94282 A14 1.90524 -0.00001 0.00000 -0.00019 -0.00019 1.90504 A15 1.92757 0.00002 -0.00010 0.00027 0.00017 1.92774 A16 1.90521 0.00001 -0.00006 -0.00004 -0.00009 1.90512 A17 1.92383 0.00001 0.00013 0.00000 0.00014 1.92397 A18 1.85710 -0.00001 -0.00008 -0.00006 -0.00014 1.85696 A19 1.95955 -0.00001 -0.00002 0.00021 0.00019 1.95974 A20 1.90968 -0.00002 -0.00017 -0.00027 -0.00044 1.90924 A21 1.92642 0.00000 -0.00002 -0.00002 -0.00004 1.92639 A22 1.89176 0.00002 0.00023 0.00004 0.00027 1.89202 A23 1.91380 0.00002 0.00008 0.00018 0.00026 1.91406 A24 1.85961 -0.00001 -0.00011 -0.00015 -0.00026 1.85935 A25 1.92654 0.00004 0.00029 0.00006 0.00035 1.92689 A26 1.88341 0.00002 0.00026 -0.00003 0.00024 1.88365 A27 2.00309 -0.00007 -0.00037 -0.00013 -0.00050 2.00259 A28 1.88087 -0.00001 0.00033 -0.00023 0.00010 1.88096 A29 1.90943 0.00003 0.00027 -0.00006 0.00021 1.90964 A30 1.85535 -0.00001 -0.00079 0.00039 -0.00040 1.85495 A31 1.95710 -0.00002 -0.00005 -0.00019 -0.00024 1.95686 A32 1.93788 0.00003 0.00016 0.00012 0.00028 1.93816 A33 1.90577 0.00001 0.00007 0.00018 0.00025 1.90601 A34 1.90436 -0.00001 -0.00018 0.00002 -0.00016 1.90420 A35 1.89492 0.00001 0.00012 0.00011 0.00023 1.89515 A36 1.86085 -0.00002 -0.00012 -0.00024 -0.00036 1.86050 A37 1.90249 -0.00008 -0.00044 -0.00034 -0.00078 1.90171 A38 1.91059 -0.00004 -0.00116 0.00053 -0.00063 1.90996 A39 1.84275 -0.00001 -0.00043 -0.00027 -0.00070 1.84205 D1 -0.94979 -0.00002 0.00000 0.00007 0.00007 -0.94972 D2 1.15488 -0.00001 0.00017 0.00005 0.00022 1.15510 D3 -3.09115 -0.00001 0.00017 -0.00017 0.00000 -3.09115 D4 1.15772 0.00000 0.00002 0.00031 0.00033 1.15805 D5 -3.02079 0.00001 0.00020 0.00029 0.00049 -3.02030 D6 -0.98364 0.00001 0.00019 0.00007 0.00026 -0.98337 D7 -3.09175 0.00000 -0.00005 0.00032 0.00027 -3.09148 D8 -0.98707 0.00001 0.00012 0.00030 0.00043 -0.98665 D9 1.05008 0.00000 0.00012 0.00009 0.00020 1.05028 D10 0.95793 0.00000 -0.00010 0.00047 0.00036 0.95829 D11 3.09333 0.00000 -0.00025 0.00044 0.00019 3.09352 D12 -1.14298 -0.00001 -0.00026 0.00033 0.00006 -1.14292 D13 -1.14949 0.00000 -0.00014 0.00031 0.00016 -1.14933 D14 0.98591 -0.00001 -0.00029 0.00028 -0.00002 0.98589 D15 3.03278 -0.00001 -0.00030 0.00017 -0.00014 3.03264 D16 3.10289 0.00001 -0.00012 0.00043 0.00031 3.10320 D17 -1.04489 0.00000 -0.00027 0.00040 0.00013 -1.04476 D18 1.00198 0.00000 -0.00028 0.00028 0.00000 1.00199 D19 0.94964 -0.00001 -0.00014 -0.00084 -0.00099 0.94865 D20 -1.15461 0.00000 -0.00014 -0.00068 -0.00081 -1.15543 D21 3.09260 0.00000 0.00002 -0.00064 -0.00062 3.09198 D22 -1.15547 -0.00002 -0.00028 -0.00088 -0.00117 -1.15664 D23 3.02346 -0.00001 -0.00028 -0.00072 -0.00099 3.02247 D24 0.98748 0.00000 -0.00012 -0.00068 -0.00080 0.98668 D25 3.09093 -0.00001 -0.00021 -0.00062 -0.00082 3.09010 D26 0.98668 0.00001 -0.00020 -0.00045 -0.00065 0.98603 D27 -1.04930 0.00001 -0.00004 -0.00042 -0.00046 -1.04976 D28 -0.96186 0.00003 0.00039 0.00091 0.00130 -0.96056 D29 1.13930 0.00004 0.00055 0.00091 0.00145 1.14076 D30 -3.10288 0.00001 0.00031 0.00055 0.00085 -3.10203 D31 1.14241 0.00001 0.00041 0.00065 0.00106 1.14347 D32 -3.03961 0.00002 0.00057 0.00065 0.00122 -3.03839 D33 -0.99862 -0.00002 0.00033 0.00029 0.00062 -0.99800 D34 -3.10696 0.00001 0.00036 0.00056 0.00091 -3.10605 D35 -1.00580 0.00002 0.00052 0.00055 0.00107 -1.00473 D36 1.03520 -0.00002 0.00027 0.00019 0.00047 1.03567 D37 0.95253 0.00000 -0.00033 -0.00006 -0.00039 0.95214 D38 -1.09871 -0.00003 -0.00104 0.00020 -0.00084 -1.09955 D39 3.11980 0.00002 0.00000 -0.00020 -0.00020 3.11960 D40 -1.15897 0.00002 -0.00026 0.00012 -0.00014 -1.15911 D41 3.07297 -0.00001 -0.00097 0.00038 -0.00059 3.07238 D42 1.00829 0.00003 0.00007 -0.00001 0.00005 1.00835 D43 3.10067 0.00001 -0.00030 0.00019 -0.00012 3.10056 D44 1.04943 -0.00002 -0.00102 0.00045 -0.00057 1.04886 D45 -1.01525 0.00002 0.00002 0.00005 0.00007 -1.01517 D46 -0.94692 -0.00003 0.00015 -0.00056 -0.00042 -0.94734 D47 -3.10126 -0.00004 0.00010 -0.00059 -0.00049 -3.10176 D48 1.16027 -0.00002 0.00028 -0.00038 -0.00011 1.16016 D49 1.10589 0.00002 0.00082 -0.00070 0.00012 1.10601 D50 -1.04845 0.00000 0.00077 -0.00073 0.00004 -1.04841 D51 -3.07010 0.00003 0.00095 -0.00052 0.00043 -3.06968 D52 3.11607 0.00001 0.00020 -0.00039 -0.00019 3.11588 D53 0.96173 0.00000 0.00016 -0.00042 -0.00026 0.96147 D54 -1.05992 0.00002 0.00033 -0.00021 0.00012 -1.05980 D55 -1.02988 0.00003 0.00180 -0.00037 0.00144 -1.02844 D56 0.97776 -0.00005 0.00040 -0.00058 -0.00017 0.97759 D57 1.14642 0.00005 0.00214 -0.00044 0.00170 1.14812 D58 -3.12913 -0.00003 0.00074 -0.00065 0.00009 -3.12904 D59 -3.11030 0.00005 0.00223 -0.00053 0.00171 -3.10859 D60 -1.10266 -0.00003 0.00084 -0.00074 0.00010 -1.10256 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.003525 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-5.709722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004551 0.049831 0.011550 2 6 0 -0.013265 0.020203 1.547698 3 6 0 1.414550 -0.031969 2.111998 4 6 0 2.274689 1.118692 1.563648 5 6 0 2.294268 1.150880 0.021588 6 6 0 0.862493 1.197027 -0.531064 7 1 0 0.899974 1.178054 -1.626209 8 1 0 0.407697 2.160284 -0.248248 9 1 0 2.760591 0.217994 -0.330888 10 7 0 3.078528 2.249344 -0.560920 11 1 0 2.698235 3.138737 -0.233167 12 1 0 4.033435 2.211760 -0.202960 13 1 0 1.875138 2.079166 1.926586 14 1 0 3.302789 1.043396 1.945189 15 1 0 1.876839 -0.991442 1.836115 16 1 0 1.394718 -0.001700 3.208917 17 1 0 -0.518120 0.922237 1.924564 18 1 0 -0.596276 -0.836921 1.908298 19 1 0 0.386816 -0.906907 -0.364907 20 1 0 -1.028276 0.138446 -0.373692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536458 0.000000 3 C 2.536222 1.536168 0.000000 4 C 2.957432 2.538043 1.537709 0.000000 5 C 2.548917 2.988670 2.557900 1.542521 0.000000 6 C 1.536962 2.544232 2.966644 2.527500 1.535427 7 H 2.184789 3.499758 3.962718 3.473982 2.158710 8 H 2.165976 2.825345 3.374980 2.802417 2.156585 9 H 2.791335 3.355962 2.800357 2.153282 1.100895 10 N 3.830268 4.355976 3.888149 2.537385 1.470035 11 H 4.111725 4.499885 4.147412 2.736516 2.044424 12 H 4.585333 4.923770 4.153542 2.721928 2.049534 13 H 3.364342 2.819389 2.168735 1.101760 2.160186 14 H 3.957857 3.493013 2.179377 1.099197 2.174605 15 H 2.820092 2.163124 1.100187 2.164529 2.838362 16 H 3.490525 2.177739 1.097515 2.176358 3.506664 17 H 2.164363 1.100259 2.163528 2.822877 3.403399 18 H 2.175804 1.097541 2.175514 3.490794 3.983249 19 H 1.100107 2.162789 2.820782 3.374380 2.832356 20 H 1.097395 2.176227 3.489283 3.952688 3.495793 6 7 8 9 10 6 C 0.000000 7 H 1.095950 0.000000 8 H 1.102129 1.762354 0.000000 9 H 2.145076 2.462004 3.052119 0.000000 10 N 2.453381 2.651151 2.690545 2.068908 0.000000 11 H 2.688668 3.003096 2.490816 2.923042 1.021306 12 H 3.345476 3.593433 3.626386 2.368881 1.020487 13 H 2.800655 3.792796 2.624855 3.056824 2.768536 14 H 3.480011 4.306568 3.800021 2.481087 2.790194 15 H 3.379620 4.201031 4.054174 2.634322 4.206248 16 H 3.963290 5.001503 4.195280 3.800538 4.702561 17 H 2.830496 3.832025 2.666647 4.041407 4.568886 18 H 3.495059 4.334931 3.826473 4.170774 5.396875 19 H 2.163426 2.490236 3.069480 2.627046 4.152789 20 H 2.172640 2.523437 2.483059 3.789944 4.621340 11 12 13 14 15 11 H 0.000000 12 H 1.625718 0.000000 13 H 2.542579 3.034929 0.000000 14 H 3.082397 2.552148 1.763903 0.000000 15 H 4.692014 4.366834 3.071941 2.487127 0.000000 16 H 4.838330 4.848003 2.491020 2.515943 1.759720 17 H 4.462467 5.187088 2.658228 3.822886 3.066891 18 H 5.589770 5.931787 3.822537 4.328933 2.478989 19 H 4.661250 4.801056 4.047552 4.200372 2.659288 20 H 4.786270 5.472540 4.181804 4.995424 3.820940 16 17 18 19 20 16 H 0.000000 17 H 2.482373 0.000000 18 H 2.520567 1.760968 0.000000 19 H 3.821973 3.066977 2.477666 0.000000 20 H 4.327311 2.481242 2.519016 1.759353 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.184619 -1.257679 0.215870 2 6 0 -1.887736 0.012835 -0.286250 3 6 0 -1.167548 1.278453 0.202989 4 6 0 0.322057 1.256522 -0.177987 5 6 0 1.036832 -0.012946 0.328883 6 6 0 0.305336 -1.270866 -0.161104 7 1 0 0.806022 -2.157603 0.244012 8 1 0 0.401429 -1.328402 -1.257528 9 1 0 0.996679 -0.007990 1.429035 10 7 0 2.459213 -0.103383 -0.031196 11 1 0 2.546164 -0.079168 -1.048506 12 1 0 2.947968 0.727033 0.304843 13 1 0 0.419770 1.296333 -1.274683 14 1 0 0.830470 2.148791 0.213938 15 1 0 -1.259346 1.345762 1.297271 16 1 0 -1.650336 2.176039 -0.204189 17 1 0 -1.902642 0.007884 -1.386397 18 1 0 -2.935749 0.021618 0.039614 19 1 0 -1.279979 -1.313414 1.310419 20 1 0 -1.680867 -2.151117 -0.183859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2303698 2.1863937 1.5868801 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.9016194032 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000002 0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=38603515. 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) = -291.224292632 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 0.000015137 0.000030575 0.000002303 2 6 0.000015859 0.000001980 -0.000003020 3 6 -0.000005322 -0.000013450 -0.000016325 4 6 0.000004669 -0.000005799 -0.000032650 5 6 -0.000005389 0.000033475 0.000003259 6 6 0.000003384 -0.000041457 0.000016189 7 1 0.000002259 0.000018445 -0.000006803 8 1 -0.000007265 0.000009193 -0.000001105 9 1 0.000000123 -0.000002488 -0.000002695 10 7 0.000030660 0.000018064 0.000052165 11 1 0.000012471 -0.000022236 -0.000001354 12 1 -0.000046854 0.000012230 -0.000014894 13 1 -0.000003043 0.000007755 0.000011188 14 1 -0.000000518 -0.000000520 0.000005199 15 1 0.000007862 -0.000016223 -0.000001950 16 1 -0.000003024 -0.000005978 -0.000004982 17 1 -0.000011989 -0.000000404 0.000000269 18 1 0.000000282 -0.000010369 -0.000001284 19 1 0.000000149 -0.000002750 -0.000008785 20 1 -0.000009450 -0.000010043 0.000005273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052165 RMS 0.000015869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049288 RMS 0.000007491 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -7.43D-07 DEPred=-5.71D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.70D-03 DXMaxT set to 1.56D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00289 0.00463 0.00472 0.00561 0.01802 Eigenvalues --- 0.01871 0.03500 0.03595 0.03794 0.03891 Eigenvalues --- 0.04074 0.04741 0.04792 0.04869 0.05339 Eigenvalues --- 0.05450 0.05683 0.06106 0.06653 0.08090 Eigenvalues --- 0.08101 0.08117 0.08199 0.08244 0.08382 Eigenvalues --- 0.08712 0.12038 0.12204 0.13977 0.15762 Eigenvalues --- 0.16213 0.18110 0.19195 0.22317 0.26932 Eigenvalues --- 0.27391 0.27658 0.28411 0.28812 0.29127 Eigenvalues --- 0.31746 0.31852 0.31906 0.31916 0.31921 Eigenvalues --- 0.31935 0.31961 0.31970 0.31978 0.32034 Eigenvalues --- 0.33029 0.40817 0.44446 0.46480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.39538833D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02338 0.01541 -0.07749 0.04517 -0.00647 Iteration 1 RMS(Cart)= 0.00011454 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90349 -0.00001 -0.00004 0.00001 -0.00003 2.90346 R2 2.90444 -0.00001 -0.00002 -0.00002 -0.00004 2.90439 R3 2.07890 0.00000 0.00001 0.00001 0.00002 2.07892 R4 2.07378 0.00001 0.00001 0.00000 0.00002 2.07379 R5 2.90294 -0.00001 -0.00004 -0.00001 -0.00005 2.90289 R6 2.07919 0.00001 0.00001 0.00002 0.00003 2.07922 R7 2.07405 0.00001 0.00001 0.00001 0.00002 2.07407 R8 2.90585 0.00001 0.00002 -0.00001 0.00001 2.90586 R9 2.07905 0.00001 0.00002 0.00002 0.00004 2.07909 R10 2.07400 0.00000 0.00001 -0.00001 -0.00001 2.07400 R11 2.91494 -0.00002 -0.00005 -0.00003 -0.00008 2.91486 R12 2.08202 0.00001 0.00004 0.00001 0.00004 2.08207 R13 2.07718 0.00000 -0.00001 0.00001 0.00000 2.07718 R14 2.90154 0.00000 -0.00001 0.00001 0.00000 2.90154 R15 2.08039 0.00001 0.00002 0.00001 0.00002 2.08041 R16 2.77796 -0.00001 -0.00002 -0.00004 -0.00006 2.77790 R17 2.07105 0.00001 0.00000 0.00003 0.00003 2.07107 R18 2.08272 0.00001 0.00000 0.00002 0.00003 2.08275 R19 1.92999 -0.00003 -0.00007 -0.00001 -0.00008 1.92991 R20 1.92844 -0.00005 -0.00011 -0.00002 -0.00013 1.92831 A1 1.95041 0.00000 0.00001 0.00002 0.00003 1.95044 A2 1.90432 0.00000 0.00000 -0.00001 -0.00001 1.90431 A3 1.92543 -0.00001 -0.00003 -0.00005 -0.00008 1.92535 A4 1.90459 0.00000 -0.00001 0.00002 0.00001 1.90460 A5 1.91989 0.00001 0.00006 0.00005 0.00011 1.92000 A6 1.85664 0.00000 -0.00002 -0.00003 -0.00006 1.85658 A7 1.94191 0.00000 0.00000 -0.00001 -0.00001 1.94190 A8 1.90630 0.00000 0.00000 -0.00002 -0.00002 1.90629 A9 1.92470 0.00000 0.00000 0.00001 0.00001 1.92471 A10 1.90552 0.00001 0.00004 0.00004 0.00008 1.90560 A11 1.92465 0.00000 -0.00004 0.00001 -0.00003 1.92462 A12 1.85873 0.00000 -0.00001 -0.00002 -0.00003 1.85870 A13 1.94282 0.00000 0.00001 -0.00004 -0.00003 1.94279 A14 1.90504 0.00000 0.00001 0.00006 0.00007 1.90511 A15 1.92774 0.00000 -0.00003 -0.00003 -0.00006 1.92767 A16 1.90512 0.00000 0.00001 0.00008 0.00009 1.90520 A17 1.92397 0.00000 0.00003 -0.00007 -0.00004 1.92393 A18 1.85696 0.00000 -0.00003 0.00001 -0.00002 1.85694 A19 1.95974 0.00000 0.00006 -0.00002 0.00004 1.95978 A20 1.90924 0.00000 -0.00004 0.00001 -0.00002 1.90921 A21 1.92639 0.00000 -0.00001 -0.00001 -0.00002 1.92637 A22 1.89202 0.00000 0.00001 0.00001 0.00001 1.89204 A23 1.91406 0.00000 0.00001 0.00002 0.00003 1.91409 A24 1.85935 0.00000 -0.00004 -0.00001 -0.00005 1.85929 A25 1.92689 0.00000 0.00003 0.00002 0.00005 1.92694 A26 1.88365 0.00000 -0.00001 -0.00002 -0.00002 1.88362 A27 2.00259 -0.00001 -0.00007 -0.00001 -0.00008 2.00251 A28 1.88096 -0.00001 -0.00002 -0.00003 -0.00005 1.88091 A29 1.90964 0.00001 0.00012 -0.00003 0.00010 1.90974 A30 1.85495 0.00000 -0.00006 0.00007 0.00000 1.85496 A31 1.95686 0.00000 0.00007 -0.00003 0.00004 1.95690 A32 1.93816 0.00001 0.00006 0.00004 0.00010 1.93826 A33 1.90601 0.00000 0.00000 -0.00002 -0.00002 1.90600 A34 1.90420 0.00000 -0.00007 0.00004 -0.00003 1.90417 A35 1.89515 0.00000 -0.00002 0.00003 0.00001 1.89517 A36 1.86050 0.00000 -0.00005 -0.00006 -0.00012 1.86038 A37 1.90171 0.00000 0.00001 0.00004 0.00006 1.90177 A38 1.90996 0.00001 0.00008 -0.00001 0.00007 1.91003 A39 1.84205 0.00000 0.00002 0.00002 0.00005 1.84209 D1 -0.94972 0.00000 0.00000 -0.00004 -0.00004 -0.94977 D2 1.15510 0.00000 0.00005 -0.00001 0.00004 1.15515 D3 -3.09115 0.00000 0.00004 -0.00004 0.00000 -3.09115 D4 1.15805 0.00000 -0.00001 0.00000 -0.00002 1.15804 D5 -3.02030 0.00000 0.00004 0.00003 0.00007 -3.02023 D6 -0.98337 0.00000 0.00003 0.00000 0.00003 -0.98335 D7 -3.09148 -0.00001 -0.00006 -0.00007 -0.00014 -3.09162 D8 -0.98665 0.00000 -0.00001 -0.00005 -0.00005 -0.98670 D9 1.05028 -0.00001 -0.00002 -0.00008 -0.00010 1.05019 D10 0.95829 0.00000 -0.00008 -0.00003 -0.00011 0.95818 D11 3.09352 0.00000 -0.00008 0.00003 -0.00005 3.09347 D12 -1.14292 0.00000 -0.00011 -0.00004 -0.00014 -1.14306 D13 -1.14933 0.00000 -0.00007 -0.00005 -0.00013 -1.14945 D14 0.98589 0.00000 -0.00007 0.00001 -0.00006 0.98583 D15 3.03264 0.00000 -0.00010 -0.00006 -0.00016 3.03249 D16 3.10320 0.00000 -0.00007 -0.00005 -0.00012 3.10308 D17 -1.04476 0.00000 -0.00007 0.00001 -0.00006 -1.04482 D18 1.00199 0.00000 -0.00010 -0.00005 -0.00015 1.00184 D19 0.94865 0.00000 0.00000 0.00007 0.00007 0.94872 D20 -1.15543 0.00000 -0.00003 -0.00004 -0.00006 -1.15549 D21 3.09198 0.00000 0.00002 -0.00007 -0.00005 3.09193 D22 -1.15664 0.00000 -0.00003 0.00008 0.00005 -1.15660 D23 3.02247 0.00000 -0.00006 -0.00003 -0.00009 3.02238 D24 0.98668 0.00000 -0.00002 -0.00006 -0.00007 0.98661 D25 3.09010 0.00000 -0.00002 0.00008 0.00005 3.09016 D26 0.98603 0.00000 -0.00005 -0.00003 -0.00008 0.98594 D27 -1.04976 0.00000 -0.00001 -0.00006 -0.00007 -1.04982 D28 -0.96056 0.00000 0.00008 -0.00009 0.00000 -0.96056 D29 1.14076 0.00000 0.00011 -0.00008 0.00003 1.14079 D30 -3.10203 0.00000 0.00003 -0.00009 -0.00006 -3.10209 D31 1.14347 0.00000 0.00011 0.00001 0.00012 1.14359 D32 -3.03839 0.00000 0.00013 0.00002 0.00015 -3.03824 D33 -0.99800 0.00000 0.00006 0.00001 0.00006 -0.99794 D34 -3.10605 0.00000 0.00010 0.00003 0.00013 -3.10592 D35 -1.00473 0.00000 0.00012 0.00004 0.00016 -1.00457 D36 1.03567 0.00000 0.00005 0.00002 0.00007 1.03574 D37 0.95214 0.00000 -0.00019 0.00006 -0.00013 0.95201 D38 -1.09955 0.00000 -0.00018 0.00010 -0.00008 -1.09963 D39 3.11960 0.00001 -0.00005 0.00003 -0.00002 3.11958 D40 -1.15911 -0.00001 -0.00019 0.00005 -0.00014 -1.15925 D41 3.07238 0.00000 -0.00018 0.00009 -0.00009 3.07229 D42 1.00835 0.00000 -0.00005 0.00002 -0.00003 1.00832 D43 3.10056 0.00000 -0.00015 0.00005 -0.00010 3.10046 D44 1.04886 0.00000 -0.00014 0.00009 -0.00005 1.04881 D45 -1.01517 0.00000 -0.00001 0.00002 0.00001 -1.01516 D46 -0.94734 0.00000 0.00018 0.00002 0.00020 -0.94714 D47 -3.10176 -0.00001 0.00011 -0.00005 0.00006 -3.10169 D48 1.16016 0.00000 0.00022 -0.00001 0.00021 1.16037 D49 1.10601 0.00000 0.00018 -0.00001 0.00016 1.10617 D50 -1.04841 -0.00001 0.00011 -0.00008 0.00003 -1.04838 D51 -3.06968 0.00000 0.00022 -0.00004 0.00018 -3.06950 D52 3.11588 0.00001 0.00016 0.00003 0.00019 3.11607 D53 0.96147 0.00000 0.00008 -0.00003 0.00005 0.96152 D54 -1.05980 0.00001 0.00020 0.00001 0.00020 -1.05960 D55 -1.02844 0.00000 0.00032 -0.00006 0.00026 -1.02818 D56 0.97759 0.00000 0.00042 -0.00003 0.00039 0.97798 D57 1.14812 0.00000 0.00041 -0.00006 0.00035 1.14847 D58 -3.12904 0.00000 0.00050 -0.00003 0.00047 -3.12856 D59 -3.10859 0.00000 0.00041 -0.00008 0.00033 -3.10825 D60 -1.10256 0.00000 0.00051 -0.00005 0.00046 -1.10210 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.874335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 -DE/DX = 0.0 ! ! R2 R(1,6) 1.537 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5377 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5425 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1018 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0992 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5354 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1009 -DE/DX = 0.0 ! ! R16 R(5,10) 1.47 -DE/DX = 0.0 ! ! R17 R(6,7) 1.096 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1021 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0213 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7504 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.1097 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.319 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.1249 -DE/DX = 0.0 ! ! A5 A(6,1,20) 110.0018 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.3777 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2632 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.2232 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.277 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.1781 -DE/DX = 0.0 ! ! A11 A(3,2,18) 110.2742 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.4975 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3153 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.1509 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4513 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.1551 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.2354 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.3957 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.2848 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.3911 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.374 -DE/DX = 0.0 ! ! A22 A(5,4,13) 108.4049 -DE/DX = 0.0 ! ! A23 A(5,4,14) 109.6675 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.5328 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.4028 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.9249 -DE/DX = 0.0 ! ! A27 A(4,5,10) 114.7399 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.7713 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.4145 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.281 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1196 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.0483 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.2064 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.1024 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.5844 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.5985 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.9599 -DE/DX = 0.0 ! ! A38 A(5,10,12) 109.4326 -DE/DX = 0.0 ! ! A39 A(11,10,12) 105.5414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.4152 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 66.1826 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -177.1099 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 66.3516 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -173.0506 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -56.3431 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -177.1286 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -56.5308 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 60.1767 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.9062 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.2454 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.4843 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -65.8517 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 56.4874 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 173.7578 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 177.8003 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -59.8606 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 57.4097 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.3536 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -66.201 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 177.1572 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -66.2707 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 173.1747 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 56.5328 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 177.0499 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 56.4952 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -60.1466 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.036 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 65.3607 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -177.7333 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 65.5161 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -174.0872 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -57.1811 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -177.9635 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -57.5668 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 59.3393 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.5537 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.9998 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.7397 -DE/DX = 0.0 ! ! D40 D(13,4,5,6) -66.4121 -DE/DX = 0.0 ! ! D41 D(13,4,5,9) 176.0345 -DE/DX = 0.0 ! ! D42 D(13,4,5,10) 57.7739 -DE/DX = 0.0 ! ! D43 D(14,4,5,6) 177.6489 -DE/DX = 0.0 ! ! D44 D(14,4,5,9) 60.0954 -DE/DX = 0.0 ! ! D45 D(14,4,5,10) -58.1651 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.2786 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.7176 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 66.4724 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 63.3695 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.0694 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -175.8795 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 178.5269 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.088 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -60.7221 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -58.9253 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 56.0116 -DE/DX = 0.0 ! ! D57 D(6,5,10,11) 65.7826 -DE/DX = 0.0 ! ! D58 D(6,5,10,12) -179.2805 -DE/DX = 0.0 ! ! D59 D(9,5,10,11) -178.1089 -DE/DX = 0.0 ! ! D60 D(9,5,10,12) -63.172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004551 0.049831 0.011550 2 6 0 -0.013265 0.020203 1.547698 3 6 0 1.414550 -0.031969 2.111998 4 6 0 2.274689 1.118692 1.563648 5 6 0 2.294268 1.150880 0.021588 6 6 0 0.862493 1.197027 -0.531064 7 1 0 0.899974 1.178054 -1.626209 8 1 0 0.407697 2.160284 -0.248248 9 1 0 2.760591 0.217994 -0.330888 10 7 0 3.078528 2.249344 -0.560920 11 1 0 2.698235 3.138737 -0.233167 12 1 0 4.033435 2.211760 -0.202960 13 1 0 1.875138 2.079166 1.926586 14 1 0 3.302789 1.043396 1.945189 15 1 0 1.876839 -0.991442 1.836115 16 1 0 1.394718 -0.001700 3.208917 17 1 0 -0.518120 0.922237 1.924564 18 1 0 -0.596276 -0.836921 1.908298 19 1 0 0.386816 -0.906907 -0.364907 20 1 0 -1.028276 0.138446 -0.373692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536458 0.000000 3 C 2.536222 1.536168 0.000000 4 C 2.957432 2.538043 1.537709 0.000000 5 C 2.548917 2.988670 2.557900 1.542521 0.000000 6 C 1.536962 2.544232 2.966644 2.527500 1.535427 7 H 2.184789 3.499758 3.962718 3.473982 2.158710 8 H 2.165976 2.825345 3.374980 2.802417 2.156585 9 H 2.791335 3.355962 2.800357 2.153282 1.100895 10 N 3.830268 4.355976 3.888149 2.537385 1.470035 11 H 4.111725 4.499885 4.147412 2.736516 2.044424 12 H 4.585333 4.923770 4.153542 2.721928 2.049534 13 H 3.364342 2.819389 2.168735 1.101760 2.160186 14 H 3.957857 3.493013 2.179377 1.099197 2.174605 15 H 2.820092 2.163124 1.100187 2.164529 2.838362 16 H 3.490525 2.177739 1.097515 2.176358 3.506664 17 H 2.164363 1.100259 2.163528 2.822877 3.403399 18 H 2.175804 1.097541 2.175514 3.490794 3.983249 19 H 1.100107 2.162789 2.820782 3.374380 2.832356 20 H 1.097395 2.176227 3.489283 3.952688 3.495793 6 7 8 9 10 6 C 0.000000 7 H 1.095950 0.000000 8 H 1.102129 1.762354 0.000000 9 H 2.145076 2.462004 3.052119 0.000000 10 N 2.453381 2.651151 2.690545 2.068908 0.000000 11 H 2.688668 3.003096 2.490816 2.923042 1.021306 12 H 3.345476 3.593433 3.626386 2.368881 1.020487 13 H 2.800655 3.792796 2.624855 3.056824 2.768536 14 H 3.480011 4.306568 3.800021 2.481087 2.790194 15 H 3.379620 4.201031 4.054174 2.634322 4.206248 16 H 3.963290 5.001503 4.195280 3.800538 4.702561 17 H 2.830496 3.832025 2.666647 4.041407 4.568886 18 H 3.495059 4.334931 3.826473 4.170774 5.396875 19 H 2.163426 2.490236 3.069480 2.627046 4.152789 20 H 2.172640 2.523437 2.483059 3.789944 4.621340 11 12 13 14 15 11 H 0.000000 12 H 1.625718 0.000000 13 H 2.542579 3.034929 0.000000 14 H 3.082397 2.552148 1.763903 0.000000 15 H 4.692014 4.366834 3.071941 2.487127 0.000000 16 H 4.838330 4.848003 2.491020 2.515943 1.759720 17 H 4.462467 5.187088 2.658228 3.822886 3.066891 18 H 5.589770 5.931787 3.822537 4.328933 2.478989 19 H 4.661250 4.801056 4.047552 4.200372 2.659288 20 H 4.786270 5.472540 4.181804 4.995424 3.820940 16 17 18 19 20 16 H 0.000000 17 H 2.482373 0.000000 18 H 2.520567 1.760968 0.000000 19 H 3.821973 3.066977 2.477666 0.000000 20 H 4.327311 2.481242 2.519016 1.759353 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.184619 -1.257679 0.215870 2 6 0 -1.887736 0.012835 -0.286250 3 6 0 -1.167548 1.278453 0.202989 4 6 0 0.322057 1.256522 -0.177987 5 6 0 1.036832 -0.012946 0.328883 6 6 0 0.305336 -1.270866 -0.161104 7 1 0 0.806022 -2.157603 0.244012 8 1 0 0.401429 -1.328402 -1.257528 9 1 0 0.996679 -0.007990 1.429035 10 7 0 2.459213 -0.103383 -0.031196 11 1 0 2.546164 -0.079168 -1.048506 12 1 0 2.947968 0.727033 0.304843 13 1 0 0.419770 1.296333 -1.274683 14 1 0 0.830470 2.148791 0.213938 15 1 0 -1.259346 1.345762 1.297271 16 1 0 -1.650336 2.176039 -0.204189 17 1 0 -1.902642 0.007884 -1.386397 18 1 0 -2.935749 0.021618 0.039614 19 1 0 -1.279979 -1.313414 1.310419 20 1 0 -1.680867 -2.151117 -0.183859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2303698 2.1863937 1.5868801 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30525 -10.20355 -10.17749 -10.17610 -10.17574 Alpha occ. eigenvalues -- -10.17464 -10.17157 -0.87944 -0.80716 -0.73458 Alpha occ. eigenvalues -- -0.71136 -0.60542 -0.59165 -0.55200 -0.47846 Alpha occ. eigenvalues -- -0.46842 -0.44031 -0.43084 -0.41381 -0.39182 Alpha occ. eigenvalues -- -0.37227 -0.36691 -0.33843 -0.33501 -0.31578 Alpha occ. eigenvalues -- -0.30885 -0.29673 -0.22632 Alpha virt. eigenvalues -- 0.08409 0.09395 0.10464 0.13403 0.15522 Alpha virt. eigenvalues -- 0.15687 0.16908 0.17476 0.18075 0.18423 Alpha virt. eigenvalues -- 0.18804 0.19194 0.20014 0.21684 0.24600 Alpha virt. eigenvalues -- 0.26000 0.26551 0.28228 0.28956 0.30884 Alpha virt. eigenvalues -- 0.52341 0.52742 0.54679 0.55553 0.56149 Alpha virt. eigenvalues -- 0.57103 0.59552 0.64272 0.65189 0.67175 Alpha virt. eigenvalues -- 0.70736 0.72597 0.72864 0.75092 0.76004 Alpha virt. eigenvalues -- 0.76964 0.83333 0.84304 0.85600 0.86503 Alpha virt. eigenvalues -- 0.88241 0.90241 0.90722 0.91588 0.92652 Alpha virt. eigenvalues -- 0.93185 0.94236 0.96969 0.97110 0.97996 Alpha virt. eigenvalues -- 0.99269 1.02791 1.08529 1.15538 1.19267 Alpha virt. eigenvalues -- 1.36430 1.37513 1.37642 1.40311 1.47339 Alpha virt. eigenvalues -- 1.53721 1.59623 1.66539 1.71132 1.72772 Alpha virt. eigenvalues -- 1.73635 1.81664 1.88780 1.89628 1.90357 Alpha virt. eigenvalues -- 1.92800 1.98237 1.98348 2.00257 2.01954 Alpha virt. eigenvalues -- 2.05830 2.09457 2.09657 2.12567 2.21439 Alpha virt. eigenvalues -- 2.22816 2.28650 2.32653 2.35821 2.38140 Alpha virt. eigenvalues -- 2.39072 2.40047 2.43898 2.48964 2.58759 Alpha virt. eigenvalues -- 2.63543 2.64948 2.71931 2.72439 2.80983 Alpha virt. eigenvalues -- 2.84836 3.80563 4.15267 4.25812 4.28506 Alpha virt. eigenvalues -- 4.55006 4.55584 4.60279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009856 0.380577 -0.049540 -0.005052 -0.035956 0.364858 2 C 0.380577 4.994152 0.388109 -0.045271 -0.013375 -0.040344 3 C -0.049540 0.388109 5.023348 0.334743 -0.029865 -0.009543 4 C -0.005052 -0.045271 0.334743 5.140641 0.383494 -0.056727 5 C -0.035956 -0.013375 -0.029865 0.383494 4.797885 0.389323 6 C 0.364858 -0.040344 -0.009543 -0.056727 0.389323 5.044319 7 H -0.028302 0.004448 -0.000083 0.006190 -0.031029 0.363601 8 H -0.039469 -0.004787 -0.000247 -0.008620 -0.040848 0.363821 9 H -0.004167 -0.000642 -0.000954 -0.061021 0.375416 -0.044099 10 N 0.003100 0.000150 0.005076 -0.063845 0.338225 -0.052755 11 H -0.000138 -0.000004 0.000106 -0.004819 -0.040779 -0.007484 12 H -0.000246 0.000012 0.000103 -0.001392 -0.040673 0.007109 13 H -0.000663 -0.004749 -0.035233 0.355360 -0.039270 -0.007167 14 H 0.000000 0.004753 -0.028590 0.358129 -0.034563 0.005636 15 H -0.004751 -0.040734 0.372543 -0.041512 -0.005432 -0.000816 16 H 0.005071 -0.032951 0.363855 -0.026814 0.003633 -0.000021 17 H -0.041067 0.371549 -0.041396 -0.004756 -0.000908 -0.004527 18 H -0.032370 0.368137 -0.033021 0.004867 0.000241 0.004584 19 H 0.371756 -0.041192 -0.004650 -0.001016 -0.005906 -0.040014 20 H 0.368267 -0.032562 0.004905 0.000016 0.004317 -0.030768 7 8 9 10 11 12 1 C -0.028302 -0.039469 -0.004167 0.003100 -0.000138 -0.000246 2 C 0.004448 -0.004787 -0.000642 0.000150 -0.000004 0.000012 3 C -0.000083 -0.000247 -0.000954 0.005076 0.000106 0.000103 4 C 0.006190 -0.008620 -0.061021 -0.063845 -0.004819 -0.001392 5 C -0.031029 -0.040848 0.375416 0.338225 -0.040779 -0.040673 6 C 0.363601 0.363821 -0.044099 -0.052755 -0.007484 0.007109 7 H 0.587493 -0.037174 -0.006169 0.003284 -0.000599 -0.000168 8 H -0.037174 0.630207 0.006660 -0.004037 0.006062 -0.000094 9 H -0.006169 0.006660 0.640443 -0.045159 0.007709 -0.004156 10 N 0.003284 -0.004037 -0.045159 6.919021 0.303918 0.305927 11 H -0.000599 0.006062 0.007709 0.303918 0.477876 -0.033446 12 H -0.000168 -0.000094 -0.004156 0.305927 -0.033446 0.472397 13 H -0.000120 0.005722 0.006803 -0.001006 0.006326 -0.000246 14 H -0.000185 -0.000065 -0.004820 -0.000411 -0.000314 0.005221 15 H -0.000035 0.000169 0.005321 0.000004 0.000015 0.000000 16 H 0.000015 -0.000048 -0.000174 -0.000118 -0.000001 -0.000005 17 H -0.000054 0.004966 0.000167 -0.000020 0.000000 0.000001 18 H -0.000148 -0.000038 -0.000019 0.000003 0.000000 0.000000 19 H -0.004283 0.006096 0.005313 -0.000004 0.000013 0.000002 20 H -0.002553 -0.004668 -0.000091 -0.000088 0.000002 0.000004 13 14 15 16 17 18 1 C -0.000663 0.000000 -0.004751 0.005071 -0.041067 -0.032370 2 C -0.004749 0.004753 -0.040734 -0.032951 0.371549 0.368137 3 C -0.035233 -0.028590 0.372543 0.363855 -0.041396 -0.033021 4 C 0.355360 0.358129 -0.041512 -0.026814 -0.004756 0.004867 5 C -0.039270 -0.034563 -0.005432 0.003633 -0.000908 0.000241 6 C -0.007167 0.005636 -0.000816 -0.000021 -0.004527 0.004584 7 H -0.000120 -0.000185 -0.000035 0.000015 -0.000054 -0.000148 8 H 0.005722 -0.000065 0.000169 -0.000048 0.004966 -0.000038 9 H 0.006803 -0.004820 0.005321 -0.000174 0.000167 -0.000019 10 N -0.001006 -0.000411 0.000004 -0.000118 -0.000020 0.000003 11 H 0.006326 -0.000314 0.000015 -0.000001 0.000000 0.000000 12 H -0.000246 0.005221 0.000000 -0.000005 0.000001 0.000000 13 H 0.629776 -0.038608 0.006070 -0.004937 0.005012 -0.000034 14 H -0.038608 0.620944 -0.004159 -0.002903 -0.000046 -0.000164 15 H 0.006070 -0.004159 0.616107 -0.037856 0.006084 -0.004350 16 H -0.004937 -0.002903 -0.037856 0.609722 -0.004441 -0.002020 17 H 0.005012 -0.000046 0.006084 -0.004441 0.618274 -0.037294 18 H -0.000034 -0.000164 -0.004350 -0.002020 -0.037294 0.608125 19 H 0.000175 -0.000030 0.004995 -0.000071 0.006081 -0.004315 20 H -0.000039 0.000013 -0.000061 -0.000172 -0.004486 -0.002138 19 20 1 C 0.371756 0.368267 2 C -0.041192 -0.032562 3 C -0.004650 0.004905 4 C -0.001016 0.000016 5 C -0.005906 0.004317 6 C -0.040014 -0.030768 7 H -0.004283 -0.002553 8 H 0.006096 -0.004668 9 H 0.005313 -0.000091 10 N -0.000004 -0.000088 11 H 0.000013 0.000002 12 H 0.000002 0.000004 13 H 0.000175 -0.000039 14 H -0.000030 0.000013 15 H 0.004995 -0.000061 16 H -0.000071 -0.000172 17 H 0.006081 -0.004486 18 H -0.004315 -0.002138 19 H 0.615658 -0.037417 20 H -0.037417 0.606380 Mulliken charges: 1 1 C -0.261763 2 C -0.255279 3 C -0.259668 4 C -0.262596 5 C 0.026069 6 C -0.248987 7 H 0.145870 8 H 0.116391 9 H 0.123638 10 N -0.711265 11 H 0.285557 12 H 0.289651 13 H 0.116825 14 H 0.120164 15 H 0.128396 16 H 0.130234 17 H 0.126861 18 H 0.129955 19 H 0.128808 20 H 0.131139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001816 2 C 0.001537 3 C -0.001039 4 C -0.025607 5 C 0.149708 6 C 0.013274 10 N -0.136057 Electronic spatial extent (au): = 836.0907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5495 Y= 1.1292 Z= -0.5053 Tot= 1.3537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6604 YY= -45.9595 ZZ= -44.1023 XY= 4.0521 XZ= -1.6975 YZ= 0.6076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7530 YY= -0.0521 ZZ= 1.8051 XY= 4.0521 XZ= -1.6975 YZ= 0.6076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0800 YYY= 0.1519 ZZZ= -1.2250 XYY= 1.2609 XXY= 12.7833 XXZ= -4.5692 XZZ= 4.6418 YZZ= 0.0334 YYZ= 0.2511 XYZ= 1.7069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.1282 YYYY= -362.4143 ZZZZ= -106.4592 XXXY= 40.5715 XXXZ= -15.2382 YYYX= 3.4482 YYYZ= 0.3567 ZZZX= -4.4971 ZZZY= 0.5579 XXYY= -169.2856 XXZZ= -119.4728 YYZZ= -79.9674 XXYZ= 4.9847 YYXZ= 2.6825 ZZXY= 0.6361 N-N= 3.289016194032D+02 E-N=-1.331869433599D+03 KE= 2.883331347630D+02 B after Tr= -0.005706 -0.026478 -0.019374 Rot= 0.999897 -0.003047 -0.000589 -0.013987 Ang= -1.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 N,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,6,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.5364585 B2=1.53616831 B3=1.53770852 B4=1.54252082 B5=1.53696178 B6=1.09595007 B7=1.10212949 B8=1.10089534 B9=1.47003517 B10=1.0213057 B11=1.02048735 B12=1.10176 B13=1.09919654 B14=1.10018678 B15=1.09751508 B16=1.10025915 B17=1.0975412 B18=1.10010715 B19=1.09739504 A1=111.2631577 A2=111.31528918 A3=112.28477644 A4=111.75043369 A5=111.04833965 A6=109.20641973 A7=107.77127437 A8=109.41448126 A9=108.95989264 A10=109.43255869 A11=109.39113397 A12=110.37397405 A13=109.15091234 A14=110.45132442 A15=109.22317317 A16=110.27696797 A17=109.10971781 A18=110.31896474 D1=54.35364546 D2=-55.03601967 D3=-54.41522695 D4=177.24538671 D5=-65.48431195 D6=63.36952837 D7=178.52693265 D8=65.78256551 D9=-179.28054288 D10=65.36067917 D11=-177.73329228 D12=-66.20100309 D13=177.15715998 D14=66.18258757 D15=-177.10989177 D16=66.35157626 D17=-177.12858935 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H13N1\BESSELMAN\21-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13N cyclohexyl a mine\\0,1\C,-0.0278850039,0.0857894433,0.0151187211\C,-0.0365991407,0. 0561614918,1.5512668161\C,1.3912159832,0.0039887043,2.115567318\C,2.25 13546553,1.154650013,1.5672174994\C,2.2709343698,1.1868375711,0.025156 8452\C,0.8391587102,1.2329846794,-0.527495143\H,0.8766405761,1.2140117 982,-1.6226397449\H,0.3843630382,2.1962422478,-0.2446786477\H,2.737257 2246,0.2539525428,-0.3273187713\N,3.0551942627,2.2853023691,-0.5573505 849\H,2.6749009004,3.1746955385,-0.2295975078\H,4.0101011068,2.2477181 057,-0.1993914138\H,1.8518044388,2.1151243982,1.930155066\H,3.27945524 19,1.0793545519,1.948757537\H,1.8535052421,-0.9554839821,1.8396837342\ H,1.3713844474,0.0342578116,3.2124856577\H,-0.5414542992,0.958194586,1 .928132536\H,-0.619609593,-0.8009632527,1.9118672585\H,0.3634818983,-0 .8709488628,-0.3613377731\H,-1.0516097924,0.1744041617,-0.3701225703\\ Version=EM64L-G09RevD.01\State=1-A\HF=-291.2242926\RMSD=3.311e-09\RMSF =1.587e-05\Dipole=0.0073564,0.0254901,0.5319157\Quadrupole=1.4024531,1 .5736551,-2.9761081,0.047564,1.8198801,1.6305892\PG=C01 [X(C6H13N1)]\\ @ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 24 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:05:34 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-13362/379127/Gau-2665.chk" ----------------------- C6H13N cyclohexyl amine ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0045511013,0.0498313861,0.0115496859 C,0,-0.0132652381,0.0202034346,1.5476977809 C,0,1.4145498858,-0.0319693529,2.1119982828 C,0,2.2746885579,1.1186919558,1.5636484642 C,0,2.2942682724,1.1508795139,0.02158781 C,0,0.8624926129,1.1970266221,-0.5310641782 H,0,0.8999744787,1.1780537409,-1.6262087801 H,0,0.4076969408,2.1602841905,-0.2482476829 H,0,2.7605911272,0.2179944855,-0.3308878065 N,0,3.0785281653,2.2493443118,-0.5609196201 H,0,2.698234803,3.1387374812,-0.233166543 H,0,4.0334350094,2.2117600485,-0.202960449 H,0,1.8751383414,2.0791663409,1.9265860308 H,0,3.3027891445,1.0433964946,1.9451885018 H,0,1.8768391447,-0.9914420393,1.836114699 H,0,1.39471835,-0.0017002457,3.2089166225 H,0,-0.5181203966,0.9222365287,1.9245635008 H,0,-0.5962756904,-0.8369213099,1.9082982233 H,0,0.3868158009,-0.9069069201,-0.3649068082 H,0,-1.0282758898,0.1384461045,-0.3736916055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.537 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1001 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5362 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.1003 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5377 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5425 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0992 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5354 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1009 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.47 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.1021 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.0213 calculate D2E/DX2 analytically ! ! R20 R(10,12) 1.0205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7504 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 109.1097 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.319 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 109.1249 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 110.0018 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.3777 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.2632 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 109.2232 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 110.277 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 109.1781 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 110.2742 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 106.4975 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.3153 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.1509 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.4513 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 109.1551 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 110.2354 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 106.3957 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.2848 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 109.3911 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 110.374 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 108.4049 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 109.6675 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 106.5328 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.4028 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 107.9249 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 114.7399 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 107.7713 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 109.4145 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 106.281 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.1196 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.0483 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.2064 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 109.1024 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 108.5844 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.5985 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 108.9599 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 109.4326 calculate D2E/DX2 analytically ! ! A39 A(11,10,12) 105.5414 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.4152 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 66.1826 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -177.1099 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 66.3516 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -173.0506 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -56.3431 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -177.1286 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -56.5308 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 60.1767 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.9062 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 177.2454 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.4843 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -65.8517 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 56.4874 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 173.7578 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 177.8003 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) -59.8606 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) 57.4097 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.3536 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -66.201 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 177.1572 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -66.2707 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 173.1747 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 56.5328 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 177.0499 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) 56.4952 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) -60.1466 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -55.036 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 65.3607 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -177.7333 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) 65.5161 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,13) -174.0872 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) -57.1811 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) -177.9635 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,13) -57.5668 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,14) 59.3393 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 54.5537 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -62.9998 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) 178.7397 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,6) -66.4121 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,9) 176.0345 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,10) 57.7739 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,6) 177.6489 calculate D2E/DX2 analytically ! ! D44 D(14,4,5,9) 60.0954 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,10) -58.1651 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -54.2786 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) -177.7176 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,8) 66.4724 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 63.3695 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,7) -60.0694 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,8) -175.8795 calculate D2E/DX2 analytically ! ! D52 D(10,5,6,1) 178.5269 calculate D2E/DX2 analytically ! ! D53 D(10,5,6,7) 55.088 calculate D2E/DX2 analytically ! ! D54 D(10,5,6,8) -60.7221 calculate D2E/DX2 analytically ! ! D55 D(4,5,10,11) -58.9253 calculate D2E/DX2 analytically ! ! D56 D(4,5,10,12) 56.0116 calculate D2E/DX2 analytically ! ! D57 D(6,5,10,11) 65.7826 calculate D2E/DX2 analytically ! ! D58 D(6,5,10,12) -179.2805 calculate D2E/DX2 analytically ! ! D59 D(9,5,10,11) -178.1089 calculate D2E/DX2 analytically ! ! D60 D(9,5,10,12) -63.172 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 -0.004551 0.049831 0.011550 2 6 0 -0.013265 0.020203 1.547698 3 6 0 1.414550 -0.031969 2.111998 4 6 0 2.274689 1.118692 1.563648 5 6 0 2.294268 1.150880 0.021588 6 6 0 0.862493 1.197027 -0.531064 7 1 0 0.899974 1.178054 -1.626209 8 1 0 0.407697 2.160284 -0.248248 9 1 0 2.760591 0.217994 -0.330888 10 7 0 3.078528 2.249344 -0.560920 11 1 0 2.698235 3.138737 -0.233167 12 1 0 4.033435 2.211760 -0.202960 13 1 0 1.875138 2.079166 1.926586 14 1 0 3.302789 1.043396 1.945189 15 1 0 1.876839 -0.991442 1.836115 16 1 0 1.394718 -0.001700 3.208917 17 1 0 -0.518120 0.922237 1.924564 18 1 0 -0.596276 -0.836921 1.908298 19 1 0 0.386816 -0.906907 -0.364907 20 1 0 -1.028276 0.138446 -0.373692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536458 0.000000 3 C 2.536222 1.536168 0.000000 4 C 2.957432 2.538043 1.537709 0.000000 5 C 2.548917 2.988670 2.557900 1.542521 0.000000 6 C 1.536962 2.544232 2.966644 2.527500 1.535427 7 H 2.184789 3.499758 3.962718 3.473982 2.158710 8 H 2.165976 2.825345 3.374980 2.802417 2.156585 9 H 2.791335 3.355962 2.800357 2.153282 1.100895 10 N 3.830268 4.355976 3.888149 2.537385 1.470035 11 H 4.111725 4.499885 4.147412 2.736516 2.044424 12 H 4.585333 4.923770 4.153542 2.721928 2.049534 13 H 3.364342 2.819389 2.168735 1.101760 2.160186 14 H 3.957857 3.493013 2.179377 1.099197 2.174605 15 H 2.820092 2.163124 1.100187 2.164529 2.838362 16 H 3.490525 2.177739 1.097515 2.176358 3.506664 17 H 2.164363 1.100259 2.163528 2.822877 3.403399 18 H 2.175804 1.097541 2.175514 3.490794 3.983249 19 H 1.100107 2.162789 2.820782 3.374380 2.832356 20 H 1.097395 2.176227 3.489283 3.952688 3.495793 6 7 8 9 10 6 C 0.000000 7 H 1.095950 0.000000 8 H 1.102129 1.762354 0.000000 9 H 2.145076 2.462004 3.052119 0.000000 10 N 2.453381 2.651151 2.690545 2.068908 0.000000 11 H 2.688668 3.003096 2.490816 2.923042 1.021306 12 H 3.345476 3.593433 3.626386 2.368881 1.020487 13 H 2.800655 3.792796 2.624855 3.056824 2.768536 14 H 3.480011 4.306568 3.800021 2.481087 2.790194 15 H 3.379620 4.201031 4.054174 2.634322 4.206248 16 H 3.963290 5.001503 4.195280 3.800538 4.702561 17 H 2.830496 3.832025 2.666647 4.041407 4.568886 18 H 3.495059 4.334931 3.826473 4.170774 5.396875 19 H 2.163426 2.490236 3.069480 2.627046 4.152789 20 H 2.172640 2.523437 2.483059 3.789944 4.621340 11 12 13 14 15 11 H 0.000000 12 H 1.625718 0.000000 13 H 2.542579 3.034929 0.000000 14 H 3.082397 2.552148 1.763903 0.000000 15 H 4.692014 4.366834 3.071941 2.487127 0.000000 16 H 4.838330 4.848003 2.491020 2.515943 1.759720 17 H 4.462467 5.187088 2.658228 3.822886 3.066891 18 H 5.589770 5.931787 3.822537 4.328933 2.478989 19 H 4.661250 4.801056 4.047552 4.200372 2.659288 20 H 4.786270 5.472540 4.181804 4.995424 3.820940 16 17 18 19 20 16 H 0.000000 17 H 2.482373 0.000000 18 H 2.520567 1.760968 0.000000 19 H 3.821973 3.066977 2.477666 0.000000 20 H 4.327311 2.481242 2.519016 1.759353 0.000000 Stoichiometry C6H13N Framework group C1[X(C6H13N)] Deg. of freedom 54 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 -1.184619 -1.257679 0.215870 2 6 0 -1.887736 0.012835 -0.286250 3 6 0 -1.167548 1.278453 0.202989 4 6 0 0.322057 1.256522 -0.177987 5 6 0 1.036832 -0.012946 0.328883 6 6 0 0.305336 -1.270866 -0.161104 7 1 0 0.806022 -2.157603 0.244012 8 1 0 0.401429 -1.328402 -1.257528 9 1 0 0.996679 -0.007990 1.429035 10 7 0 2.459213 -0.103383 -0.031196 11 1 0 2.546164 -0.079168 -1.048506 12 1 0 2.947968 0.727033 0.304843 13 1 0 0.419770 1.296333 -1.274683 14 1 0 0.830470 2.148791 0.213938 15 1 0 -1.259346 1.345762 1.297271 16 1 0 -1.650336 2.176039 -0.204189 17 1 0 -1.902642 0.007884 -1.386397 18 1 0 -2.935749 0.021618 0.039614 19 1 0 -1.279979 -1.313414 1.310419 20 1 0 -1.680867 -2.151117 -0.183859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2303698 2.1863937 1.5868801 Standard basis: 6-31G(d) (6D, 7F) There are 131 symmetry adapted cartesian basis functions of A symmetry. There are 131 symmetry adapted basis functions of A symmetry. 131 basis functions, 248 primitive gaussians, 131 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.9016194032 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 131 RedAO= T EigKep= 3.43D-03 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Initial guess from the checkpoint file: "/scratch/webmo-13362/379127/Gau-2665.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=38603515. 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) = -291.224292632 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 131 NBasis= 131 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 131 NOA= 28 NOB= 28 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=38536836. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.58D-15 1.59D-09 XBig12= 4.29D+01 2.83D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.58D-15 1.59D-09 XBig12= 1.47D+00 3.57D-01. 60 vectors produced by pass 2 Test12= 4.58D-15 1.59D-09 XBig12= 5.75D-03 1.47D-02. 60 vectors produced by pass 3 Test12= 4.58D-15 1.59D-09 XBig12= 8.84D-06 4.72D-04. 60 vectors produced by pass 4 Test12= 4.58D-15 1.59D-09 XBig12= 7.05D-09 9.95D-06. 23 vectors produced by pass 5 Test12= 4.58D-15 1.59D-09 XBig12= 4.02D-12 3.26D-07. 3 vectors produced by pass 6 Test12= 4.58D-15 1.59D-09 XBig12= 2.14D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 326 with 63 vectors. Isotropic polarizability for W= 0.000000 68.28 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30525 -10.20355 -10.17749 -10.17610 -10.17574 Alpha occ. eigenvalues -- -10.17464 -10.17157 -0.87944 -0.80716 -0.73458 Alpha occ. eigenvalues -- -0.71136 -0.60542 -0.59165 -0.55200 -0.47846 Alpha occ. eigenvalues -- -0.46842 -0.44031 -0.43084 -0.41381 -0.39182 Alpha occ. eigenvalues -- -0.37227 -0.36691 -0.33843 -0.33501 -0.31578 Alpha occ. eigenvalues -- -0.30885 -0.29673 -0.22632 Alpha virt. eigenvalues -- 0.08409 0.09395 0.10464 0.13403 0.15522 Alpha virt. eigenvalues -- 0.15687 0.16908 0.17476 0.18075 0.18423 Alpha virt. eigenvalues -- 0.18804 0.19194 0.20014 0.21684 0.24600 Alpha virt. eigenvalues -- 0.26000 0.26551 0.28228 0.28956 0.30884 Alpha virt. eigenvalues -- 0.52341 0.52742 0.54679 0.55553 0.56149 Alpha virt. eigenvalues -- 0.57103 0.59552 0.64272 0.65189 0.67175 Alpha virt. eigenvalues -- 0.70736 0.72597 0.72864 0.75092 0.76004 Alpha virt. eigenvalues -- 0.76964 0.83333 0.84304 0.85600 0.86503 Alpha virt. eigenvalues -- 0.88241 0.90241 0.90722 0.91588 0.92652 Alpha virt. eigenvalues -- 0.93185 0.94236 0.96969 0.97110 0.97996 Alpha virt. eigenvalues -- 0.99269 1.02791 1.08529 1.15538 1.19267 Alpha virt. eigenvalues -- 1.36430 1.37513 1.37642 1.40311 1.47339 Alpha virt. eigenvalues -- 1.53721 1.59623 1.66539 1.71132 1.72772 Alpha virt. eigenvalues -- 1.73635 1.81664 1.88780 1.89628 1.90357 Alpha virt. eigenvalues -- 1.92800 1.98237 1.98348 2.00257 2.01954 Alpha virt. eigenvalues -- 2.05830 2.09457 2.09657 2.12567 2.21439 Alpha virt. eigenvalues -- 2.22816 2.28650 2.32653 2.35821 2.38140 Alpha virt. eigenvalues -- 2.39072 2.40047 2.43898 2.48964 2.58759 Alpha virt. eigenvalues -- 2.63543 2.64948 2.71931 2.72439 2.80983 Alpha virt. eigenvalues -- 2.84836 3.80563 4.15267 4.25812 4.28506 Alpha virt. eigenvalues -- 4.55006 4.55584 4.60279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009855 0.380577 -0.049540 -0.005052 -0.035956 0.364858 2 C 0.380577 4.994152 0.388109 -0.045271 -0.013375 -0.040344 3 C -0.049540 0.388109 5.023348 0.334743 -0.029865 -0.009543 4 C -0.005052 -0.045271 0.334743 5.140641 0.383494 -0.056727 5 C -0.035956 -0.013375 -0.029865 0.383494 4.797885 0.389323 6 C 0.364858 -0.040344 -0.009543 -0.056727 0.389323 5.044319 7 H -0.028302 0.004448 -0.000083 0.006190 -0.031029 0.363601 8 H -0.039469 -0.004787 -0.000247 -0.008620 -0.040848 0.363821 9 H -0.004167 -0.000642 -0.000954 -0.061021 0.375416 -0.044099 10 N 0.003100 0.000150 0.005076 -0.063845 0.338225 -0.052755 11 H -0.000138 -0.000004 0.000106 -0.004819 -0.040779 -0.007484 12 H -0.000246 0.000012 0.000103 -0.001392 -0.040673 0.007109 13 H -0.000663 -0.004749 -0.035233 0.355360 -0.039270 -0.007167 14 H 0.000000 0.004753 -0.028590 0.358129 -0.034563 0.005636 15 H -0.004751 -0.040734 0.372543 -0.041512 -0.005432 -0.000816 16 H 0.005071 -0.032951 0.363855 -0.026814 0.003633 -0.000021 17 H -0.041067 0.371549 -0.041396 -0.004756 -0.000908 -0.004527 18 H -0.032370 0.368137 -0.033021 0.004867 0.000241 0.004584 19 H 0.371756 -0.041192 -0.004650 -0.001016 -0.005906 -0.040014 20 H 0.368267 -0.032562 0.004905 0.000016 0.004317 -0.030768 7 8 9 10 11 12 1 C -0.028302 -0.039469 -0.004167 0.003100 -0.000138 -0.000246 2 C 0.004448 -0.004787 -0.000642 0.000150 -0.000004 0.000012 3 C -0.000083 -0.000247 -0.000954 0.005076 0.000106 0.000103 4 C 0.006190 -0.008620 -0.061021 -0.063845 -0.004819 -0.001392 5 C -0.031029 -0.040848 0.375416 0.338225 -0.040779 -0.040673 6 C 0.363601 0.363821 -0.044099 -0.052755 -0.007484 0.007109 7 H 0.587493 -0.037174 -0.006169 0.003284 -0.000599 -0.000168 8 H -0.037174 0.630207 0.006660 -0.004037 0.006062 -0.000094 9 H -0.006169 0.006660 0.640443 -0.045159 0.007709 -0.004156 10 N 0.003284 -0.004037 -0.045159 6.919021 0.303918 0.305927 11 H -0.000599 0.006062 0.007709 0.303918 0.477876 -0.033446 12 H -0.000168 -0.000094 -0.004156 0.305927 -0.033446 0.472397 13 H -0.000120 0.005722 0.006803 -0.001006 0.006326 -0.000246 14 H -0.000185 -0.000065 -0.004820 -0.000411 -0.000314 0.005221 15 H -0.000035 0.000169 0.005321 0.000004 0.000015 0.000000 16 H 0.000015 -0.000048 -0.000174 -0.000118 -0.000001 -0.000005 17 H -0.000054 0.004966 0.000167 -0.000020 0.000000 0.000001 18 H -0.000148 -0.000038 -0.000019 0.000003 0.000000 0.000000 19 H -0.004283 0.006096 0.005313 -0.000004 0.000013 0.000002 20 H -0.002553 -0.004668 -0.000091 -0.000088 0.000002 0.000004 13 14 15 16 17 18 1 C -0.000663 0.000000 -0.004751 0.005071 -0.041067 -0.032370 2 C -0.004749 0.004753 -0.040734 -0.032951 0.371549 0.368137 3 C -0.035233 -0.028590 0.372543 0.363855 -0.041396 -0.033021 4 C 0.355360 0.358129 -0.041512 -0.026814 -0.004756 0.004867 5 C -0.039270 -0.034563 -0.005432 0.003633 -0.000908 0.000241 6 C -0.007167 0.005636 -0.000816 -0.000021 -0.004527 0.004584 7 H -0.000120 -0.000185 -0.000035 0.000015 -0.000054 -0.000148 8 H 0.005722 -0.000065 0.000169 -0.000048 0.004966 -0.000038 9 H 0.006803 -0.004820 0.005321 -0.000174 0.000167 -0.000019 10 N -0.001006 -0.000411 0.000004 -0.000118 -0.000020 0.000003 11 H 0.006326 -0.000314 0.000015 -0.000001 0.000000 0.000000 12 H -0.000246 0.005221 0.000000 -0.000005 0.000001 0.000000 13 H 0.629776 -0.038608 0.006070 -0.004937 0.005012 -0.000034 14 H -0.038608 0.620944 -0.004159 -0.002903 -0.000046 -0.000164 15 H 0.006070 -0.004159 0.616107 -0.037856 0.006084 -0.004350 16 H -0.004937 -0.002903 -0.037856 0.609722 -0.004441 -0.002020 17 H 0.005012 -0.000046 0.006084 -0.004441 0.618274 -0.037294 18 H -0.000034 -0.000164 -0.004350 -0.002020 -0.037294 0.608125 19 H 0.000175 -0.000030 0.004995 -0.000071 0.006081 -0.004315 20 H -0.000039 0.000013 -0.000061 -0.000172 -0.004486 -0.002138 19 20 1 C 0.371756 0.368267 2 C -0.041192 -0.032562 3 C -0.004650 0.004905 4 C -0.001016 0.000016 5 C -0.005906 0.004317 6 C -0.040014 -0.030768 7 H -0.004283 -0.002553 8 H 0.006096 -0.004668 9 H 0.005313 -0.000091 10 N -0.000004 -0.000088 11 H 0.000013 0.000002 12 H 0.000002 0.000004 13 H 0.000175 -0.000039 14 H -0.000030 0.000013 15 H 0.004995 -0.000061 16 H -0.000071 -0.000172 17 H 0.006081 -0.004486 18 H -0.004315 -0.002138 19 H 0.615658 -0.037417 20 H -0.037417 0.606380 Mulliken charges: 1 1 C -0.261763 2 C -0.255279 3 C -0.259668 4 C -0.262596 5 C 0.026069 6 C -0.248987 7 H 0.145870 8 H 0.116391 9 H 0.123638 10 N -0.711265 11 H 0.285557 12 H 0.289651 13 H 0.116825 14 H 0.120164 15 H 0.128396 16 H 0.130234 17 H 0.126861 18 H 0.129955 19 H 0.128808 20 H 0.131139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001815 2 C 0.001537 3 C -0.001039 4 C -0.025606 5 C 0.149708 6 C 0.013274 10 N -0.136057 APT charges: 1 1 C 0.128120 2 C 0.115210 3 C 0.119010 4 C 0.057755 5 C 0.362560 6 C 0.083735 7 H -0.041442 8 H -0.053867 9 H -0.074113 10 N -0.448068 11 H 0.115115 12 H 0.110910 13 H -0.055469 14 H -0.068512 15 H -0.053071 16 H -0.066890 17 H -0.053726 18 H -0.061327 19 H -0.053434 20 H -0.062496 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012190 2 C 0.000157 3 C -0.000950 4 C -0.066227 5 C 0.288447 6 C -0.011574 10 N -0.222043 Electronic spatial extent (au): = 836.0907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5495 Y= 1.1292 Z= -0.5053 Tot= 1.3537 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.6604 YY= -45.9595 ZZ= -44.1023 XY= 4.0521 XZ= -1.6974 YZ= 0.6076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7530 YY= -0.0521 ZZ= 1.8051 XY= 4.0521 XZ= -1.6974 YZ= 0.6076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0800 YYY= 0.1519 ZZZ= -1.2250 XYY= 1.2609 XXY= 12.7833 XXZ= -4.5692 XZZ= 4.6418 YZZ= 0.0334 YYZ= 0.2511 XYZ= 1.7069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -659.1281 YYYY= -362.4143 ZZZZ= -106.4592 XXXY= 40.5715 XXXZ= -15.2382 YYYX= 3.4482 YYYZ= 0.3567 ZZZX= -4.4971 ZZZY= 0.5579 XXYY= -169.2856 XXZZ= -119.4728 YYZZ= -79.9674 XXYZ= 4.9847 YYXZ= 2.6825 ZZXY= 0.6361 N-N= 3.289016194032D+02 E-N=-1.331869435270D+03 KE= 2.883331352067D+02 Exact polarizability: 74.959 1.411 67.951 -0.785 0.881 61.939 Approx polarizability: 93.932 1.277 89.664 -1.077 1.693 95.743 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 --- -18.5870 -0.0007 -0.0003 -0.0002 12.7625 20.4933 Low frequencies --- 159.3687 227.6579 267.5356 Diagonal vibrational polarizability: 10.1711686 6.8532097 13.2324429 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 -- 159.3633 227.6575 267.5351 Red. masses -- 2.4968 1.6187 1.1578 Frc consts -- 0.0374 0.0494 0.0488 IR Inten -- 0.3100 6.6982 35.2940 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.03 0.02 0.11 -0.03 0.00 -0.01 2 6 -0.06 0.00 0.17 0.00 -0.04 0.00 0.00 0.02 -0.01 3 6 0.04 0.02 -0.01 -0.04 0.02 -0.11 0.02 -0.01 0.03 4 6 0.00 -0.03 -0.16 0.03 0.02 0.10 -0.01 -0.03 -0.04 5 6 -0.03 0.00 -0.06 0.00 -0.05 -0.01 0.01 -0.01 -0.02 6 6 0.00 0.02 -0.15 -0.03 0.01 -0.10 -0.01 -0.04 0.05 7 1 0.04 -0.01 -0.27 0.02 -0.03 -0.27 -0.04 -0.02 0.15 8 1 -0.08 0.14 -0.17 -0.18 0.15 -0.12 0.05 -0.15 0.06 9 1 -0.21 0.00 -0.06 0.01 -0.16 -0.01 0.04 0.01 -0.02 10 7 0.03 0.00 0.19 0.00 -0.01 -0.02 0.01 0.04 -0.04 11 1 0.22 0.00 0.21 0.02 0.34 -0.01 0.05 0.71 -0.02 12 1 -0.04 0.00 0.29 0.05 -0.16 0.28 0.09 -0.25 0.54 13 1 -0.08 -0.15 -0.17 0.18 0.16 0.12 -0.07 -0.09 -0.05 14 1 0.04 0.00 -0.28 -0.02 -0.03 0.28 0.03 -0.02 -0.12 15 1 0.17 0.11 -0.01 -0.19 0.18 -0.13 0.07 -0.06 0.04 16 1 0.00 0.00 -0.02 0.02 -0.04 -0.31 0.02 0.02 0.09 17 1 -0.32 0.01 0.17 0.00 -0.17 0.00 0.02 0.05 -0.01 18 1 0.01 0.00 0.41 0.00 -0.02 0.00 -0.01 0.03 -0.03 19 1 0.16 -0.12 -0.01 0.19 0.19 0.14 -0.08 0.00 -0.02 20 1 0.00 0.01 -0.04 -0.03 -0.03 0.31 -0.04 0.02 -0.04 4 5 6 A A A Frequencies -- 332.7120 344.3912 406.5983 Red. masses -- 1.7576 2.6469 3.4339 Frc consts -- 0.1146 0.1850 0.3345 IR Inten -- 1.3740 15.0290 0.1571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.10 0.02 -0.05 -0.03 0.05 -0.15 0.01 2 6 0.07 -0.01 -0.10 -0.03 -0.07 0.02 0.22 -0.01 0.08 3 6 0.00 -0.06 0.10 -0.04 -0.04 -0.01 0.07 0.13 0.00 4 6 -0.04 0.04 -0.06 -0.01 0.15 -0.02 0.02 0.14 -0.01 5 6 -0.03 0.02 -0.09 0.02 0.15 0.01 -0.17 0.01 -0.08 6 6 -0.04 0.01 -0.06 0.02 0.15 0.05 0.01 -0.12 0.00 7 1 0.02 0.02 -0.10 0.11 0.20 0.03 0.15 0.02 0.14 8 1 -0.16 0.00 -0.07 0.06 0.17 0.05 0.03 -0.27 0.01 9 1 -0.11 0.03 -0.09 0.05 0.22 0.01 -0.26 0.02 -0.08 10 7 0.00 -0.03 0.06 -0.01 -0.24 -0.02 -0.19 0.00 0.01 11 1 0.14 -0.11 0.07 0.01 0.01 -0.02 -0.15 0.05 0.01 12 1 -0.01 -0.03 0.07 0.36 -0.56 0.24 -0.18 -0.04 0.07 13 1 -0.15 0.08 -0.07 -0.01 0.18 -0.02 0.06 0.30 0.00 14 1 -0.02 0.03 -0.07 -0.13 0.20 0.01 0.14 0.01 0.15 15 1 0.11 -0.34 0.13 -0.01 -0.06 0.00 0.06 0.28 -0.01 16 1 -0.08 0.01 0.37 -0.13 -0.07 0.03 -0.06 -0.01 -0.14 17 1 0.35 -0.02 -0.10 -0.09 -0.07 0.02 0.35 -0.02 0.07 18 1 -0.01 -0.01 -0.36 -0.01 -0.08 0.07 0.18 0.00 -0.07 19 1 0.12 0.30 0.13 -0.05 -0.16 -0.04 0.02 -0.31 0.00 20 1 -0.04 -0.03 0.35 0.15 -0.06 -0.15 -0.05 -0.01 -0.16 7 8 9 A A A Frequencies -- 450.5269 461.4743 553.1551 Red. masses -- 3.0849 1.7420 1.7903 Frc consts -- 0.3689 0.2186 0.3227 IR Inten -- 1.8239 1.2642 1.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.12 -0.05 0.04 -0.01 0.01 -0.09 -0.08 0.04 2 6 0.01 0.08 0.00 0.08 0.00 -0.01 0.05 0.00 0.04 3 6 -0.18 0.14 0.05 0.03 0.01 0.02 -0.08 0.08 0.04 4 6 -0.16 -0.05 0.02 -0.01 -0.09 -0.02 -0.06 0.00 0.00 5 6 0.00 -0.06 -0.02 -0.03 0.00 0.15 0.07 0.00 -0.04 6 6 0.16 -0.09 -0.03 0.00 0.09 -0.02 -0.06 0.00 0.00 7 1 0.06 -0.05 0.19 0.07 -0.01 -0.33 -0.02 -0.05 -0.15 8 1 0.31 -0.24 0.00 -0.07 0.44 -0.05 -0.21 0.09 -0.01 9 1 -0.01 -0.09 -0.02 0.02 0.00 0.15 0.12 0.00 -0.04 10 7 -0.01 -0.11 0.00 -0.10 -0.01 -0.04 0.15 0.00 0.01 11 1 0.03 -0.11 0.01 -0.30 0.13 -0.05 0.25 -0.07 0.01 12 1 0.10 -0.19 0.05 -0.01 -0.07 -0.03 0.09 0.03 0.01 13 1 -0.31 -0.15 0.00 -0.11 -0.47 -0.05 -0.20 -0.07 -0.01 14 1 -0.05 -0.04 -0.14 0.07 0.01 -0.38 -0.01 0.04 -0.14 15 1 -0.28 0.26 0.04 0.02 0.06 0.01 -0.20 0.32 0.01 16 1 -0.09 0.11 -0.11 0.05 0.00 -0.04 -0.05 -0.03 -0.24 17 1 0.01 0.16 0.00 0.24 0.00 -0.02 0.40 0.00 0.03 18 1 0.00 -0.18 0.00 0.03 -0.01 -0.17 -0.06 0.00 -0.33 19 1 0.29 0.23 -0.03 0.03 -0.05 0.01 -0.22 -0.33 0.01 20 1 0.07 0.11 0.12 0.06 0.00 -0.03 -0.05 0.03 -0.25 10 11 12 A A A Frequencies -- 787.6487 798.4608 853.2589 Red. masses -- 2.4940 1.4570 2.4675 Frc consts -- 0.9116 0.5473 1.0584 IR Inten -- 2.3355 0.1408 3.6202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.00 0.06 0.05 0.06 0.00 0.13 -0.06 2 6 -0.03 0.00 -0.07 0.00 0.05 0.00 0.23 -0.01 0.05 3 6 -0.04 0.13 -0.02 -0.05 0.03 -0.07 0.00 -0.12 -0.06 4 6 0.01 0.17 -0.04 -0.05 -0.03 -0.07 -0.10 0.06 0.01 5 6 0.03 -0.01 0.14 0.00 -0.07 0.00 0.01 -0.01 0.05 6 6 0.02 -0.17 -0.03 0.04 -0.01 0.07 -0.12 -0.04 0.01 7 1 0.09 -0.25 -0.26 0.09 -0.14 -0.26 -0.28 -0.15 -0.03 8 1 -0.02 0.10 -0.04 -0.20 0.26 0.03 -0.12 0.00 0.00 9 1 0.07 -0.01 0.14 0.01 0.05 0.00 0.05 -0.01 0.05 10 7 0.07 -0.01 -0.01 0.00 -0.01 0.00 0.06 -0.01 0.00 11 1 -0.17 0.09 -0.03 0.00 0.04 0.00 -0.04 0.05 -0.01 12 1 0.09 0.03 -0.11 -0.07 0.02 0.02 0.01 0.04 -0.04 13 1 0.01 -0.08 -0.05 0.20 0.26 -0.03 -0.14 -0.01 0.00 14 1 0.08 0.23 -0.24 -0.10 -0.16 0.30 -0.24 0.17 -0.07 15 1 0.09 -0.20 0.02 0.19 -0.27 -0.02 -0.07 -0.12 -0.06 16 1 -0.24 0.18 0.33 -0.11 0.16 0.30 -0.22 -0.27 -0.11 17 1 -0.26 -0.01 -0.06 0.01 -0.08 0.00 -0.16 -0.01 0.06 18 1 0.03 0.00 0.14 0.00 -0.04 0.00 0.35 -0.01 0.42 19 1 0.05 0.14 0.03 -0.19 -0.28 0.02 -0.06 0.13 -0.07 20 1 -0.22 -0.15 0.27 0.14 0.18 -0.32 -0.19 0.26 -0.11 13 14 15 A A A Frequencies -- 881.7694 893.0794 924.3963 Red. masses -- 1.5247 1.8049 1.3561 Frc consts -- 0.6985 0.8482 0.6827 IR Inten -- 41.5110 18.1851 74.6128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 0.08 0.01 0.00 0.01 0.05 0.04 2 6 0.04 0.05 -0.08 0.02 -0.09 -0.08 -0.01 -0.02 0.02 3 6 0.05 0.01 0.00 -0.03 0.09 0.04 -0.03 0.02 -0.06 4 6 -0.06 -0.04 0.07 0.08 0.03 0.04 0.04 0.03 0.05 5 6 0.01 0.04 -0.07 -0.03 -0.07 -0.07 0.04 0.00 0.02 6 6 0.03 -0.04 0.05 -0.09 0.08 0.07 -0.02 -0.01 -0.07 7 1 0.25 -0.03 -0.21 -0.08 0.09 0.06 -0.14 0.03 0.17 8 1 -0.21 0.16 0.01 -0.23 -0.02 0.06 0.02 -0.27 -0.05 9 1 0.09 0.07 -0.06 0.00 -0.13 -0.07 0.05 -0.25 0.02 10 7 -0.07 0.05 -0.01 0.02 -0.03 0.01 -0.07 0.07 -0.01 11 1 0.34 -0.31 0.04 0.04 0.14 0.00 0.19 -0.29 0.02 12 1 0.23 -0.21 0.16 -0.34 0.20 0.00 0.29 -0.22 0.11 13 1 -0.22 -0.07 0.05 -0.15 -0.16 0.01 0.09 -0.29 0.04 14 1 0.02 -0.04 -0.04 0.36 -0.01 -0.23 0.07 0.12 -0.20 15 1 -0.16 -0.05 -0.02 -0.18 -0.07 0.04 0.02 -0.26 -0.03 16 1 0.18 0.05 -0.06 -0.05 0.10 0.09 -0.11 0.10 0.21 17 1 -0.33 0.07 -0.07 -0.29 -0.13 -0.07 0.07 -0.29 0.02 18 1 0.15 0.13 0.29 0.11 -0.25 0.23 -0.03 -0.01 -0.06 19 1 -0.19 0.08 0.02 -0.13 0.00 -0.02 0.03 -0.26 0.03 20 1 -0.02 -0.06 0.04 0.30 -0.06 -0.11 0.00 0.16 -0.21 16 17 18 A A A Frequencies -- 943.6071 992.0732 1040.0621 Red. masses -- 1.6732 2.2395 1.7544 Frc consts -- 0.8778 1.2986 1.1181 IR Inten -- 46.9703 2.2766 1.1345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.09 -0.01 0.11 0.06 0.12 0.00 0.00 2 6 0.01 0.08 -0.02 -0.08 0.01 -0.01 -0.09 -0.01 -0.03 3 6 0.04 -0.02 -0.07 -0.01 -0.13 0.05 0.13 0.01 0.00 4 6 -0.08 0.00 0.08 0.11 0.12 -0.01 -0.09 0.06 0.01 5 6 -0.05 0.02 -0.02 0.07 -0.02 -0.03 0.03 0.00 0.03 6 6 0.06 0.04 -0.06 0.13 -0.11 0.00 -0.09 -0.06 0.01 7 1 0.23 0.24 0.17 0.19 -0.18 -0.23 -0.35 -0.23 -0.04 8 1 0.07 -0.21 -0.04 -0.16 0.03 -0.04 -0.22 -0.10 0.00 9 1 -0.12 -0.19 -0.02 -0.03 -0.03 -0.04 0.00 0.01 0.03 10 7 0.07 -0.07 0.01 -0.08 -0.02 0.03 0.00 0.01 0.01 11 1 -0.22 0.25 -0.02 -0.22 0.11 0.02 -0.08 0.00 0.00 12 1 -0.22 0.19 -0.15 -0.19 0.07 -0.02 0.07 -0.03 -0.02 13 1 -0.21 -0.16 0.05 -0.19 0.00 -0.04 -0.22 0.11 0.00 14 1 -0.16 0.13 -0.12 0.11 0.23 -0.25 -0.31 0.20 -0.03 15 1 -0.07 -0.24 -0.06 -0.31 0.11 0.01 0.15 0.16 -0.01 16 1 0.16 0.11 0.08 0.00 -0.26 -0.26 0.41 0.12 -0.08 17 1 -0.07 -0.16 -0.02 0.00 0.03 -0.01 0.04 -0.02 -0.04 18 1 0.03 0.36 0.06 -0.10 0.05 -0.07 -0.12 -0.03 -0.12 19 1 -0.01 -0.25 0.07 -0.31 -0.09 0.02 0.13 -0.15 -0.01 20 1 -0.02 0.04 -0.10 0.02 0.22 -0.23 0.39 -0.11 -0.08 19 20 21 A A A Frequencies -- 1052.7816 1081.9196 1097.3752 Red. masses -- 1.5778 1.1950 1.5325 Frc consts -- 1.0303 0.8241 1.0873 IR Inten -- 9.1477 0.2777 0.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 -0.05 0.02 -0.02 -0.08 0.06 -0.02 2 6 0.00 -0.06 -0.03 0.00 -0.05 0.02 0.00 -0.12 0.01 3 6 0.00 0.03 0.04 0.04 0.04 -0.01 0.08 0.06 0.00 4 6 0.04 -0.08 0.01 -0.03 0.01 0.01 -0.07 0.02 0.02 5 6 -0.06 0.13 0.01 0.04 -0.02 -0.02 0.01 -0.02 -0.01 6 6 -0.01 -0.07 -0.05 0.03 0.01 0.01 0.07 0.02 -0.01 7 1 0.04 -0.03 -0.03 -0.19 -0.14 -0.04 0.26 0.12 -0.01 8 1 -0.11 -0.09 -0.05 0.37 0.25 0.02 -0.02 -0.01 -0.01 9 1 -0.30 0.30 0.00 0.21 0.29 -0.01 0.05 -0.29 -0.01 10 7 0.06 0.00 0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.00 11 1 -0.30 0.09 -0.03 0.11 0.02 0.02 0.06 0.00 0.00 12 1 0.34 -0.08 -0.17 -0.24 0.08 0.06 -0.10 0.03 0.02 13 1 -0.06 0.08 0.00 -0.30 0.15 -0.01 0.06 -0.08 0.03 14 1 0.14 -0.17 0.09 0.13 -0.07 0.00 -0.26 0.14 -0.01 15 1 -0.14 -0.03 0.03 -0.14 -0.12 -0.01 0.41 0.19 0.02 16 1 0.28 0.16 0.01 0.14 0.12 0.04 0.14 0.11 0.04 17 1 -0.08 -0.24 -0.02 0.03 -0.44 0.02 0.02 -0.06 0.01 18 1 0.03 -0.32 0.06 -0.01 0.08 -0.03 -0.01 -0.44 -0.01 19 1 -0.09 -0.08 0.00 0.23 -0.08 0.00 -0.36 0.22 -0.03 20 1 -0.20 0.23 -0.13 -0.22 0.09 0.02 -0.18 0.11 -0.01 22 23 24 A A A Frequencies -- 1123.9639 1136.4230 1210.9016 Red. masses -- 1.5822 2.8237 1.6611 Frc consts -- 1.1777 2.1486 1.4351 IR Inten -- 6.5577 7.4138 2.5388 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.04 -0.04 -0.07 0.04 -0.02 0.03 -0.06 2 6 -0.01 0.06 0.04 0.08 0.01 -0.05 -0.01 -0.05 0.07 3 6 -0.06 -0.03 -0.04 -0.06 0.06 0.04 0.02 0.04 -0.08 4 6 0.06 -0.03 0.06 0.00 -0.08 -0.06 -0.04 -0.03 0.11 5 6 0.02 0.11 -0.05 0.30 0.02 -0.02 0.04 0.09 -0.09 6 6 -0.07 -0.07 0.03 -0.02 0.06 -0.08 0.04 -0.03 0.02 7 1 0.16 0.02 -0.07 -0.17 0.07 0.14 -0.15 -0.20 -0.12 8 1 -0.14 0.04 0.02 -0.12 -0.36 -0.07 -0.25 -0.06 -0.01 9 1 0.31 0.21 -0.04 0.19 0.02 -0.02 0.00 0.17 -0.09 10 7 -0.03 -0.04 0.01 -0.13 -0.01 0.08 -0.01 -0.02 0.04 11 1 0.18 0.08 0.02 -0.50 0.14 0.05 -0.25 0.12 0.01 12 1 -0.37 0.16 0.05 -0.09 0.03 -0.07 0.04 0.02 -0.11 13 1 0.22 -0.26 0.06 0.02 0.24 -0.05 -0.05 -0.20 0.10 14 1 -0.24 0.21 -0.09 -0.28 0.00 0.13 0.28 -0.15 -0.04 15 1 0.04 -0.10 -0.03 -0.08 0.02 0.04 0.25 -0.09 -0.05 16 1 0.19 0.16 0.08 0.07 0.14 0.04 -0.34 -0.06 0.12 17 1 0.11 0.12 0.03 -0.17 0.07 -0.04 0.15 0.03 0.07 18 1 -0.05 -0.30 -0.08 0.15 -0.09 0.18 -0.06 0.29 -0.10 19 1 0.19 0.00 -0.03 -0.13 -0.01 0.04 -0.14 0.22 -0.06 20 1 -0.26 0.12 0.03 0.00 -0.09 0.03 0.27 -0.19 0.07 25 26 27 A A A Frequencies -- 1238.2915 1292.8954 1299.5925 Red. masses -- 1.5162 1.2324 1.2695 Frc consts -- 1.3698 1.2137 1.2632 IR Inten -- 5.4472 1.0402 3.5148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.09 -0.05 0.00 0.00 -0.01 -0.03 0.08 2 6 0.00 -0.04 -0.09 0.05 -0.01 0.04 0.00 0.02 0.01 3 6 0.01 0.01 0.07 -0.05 0.01 0.02 -0.01 -0.03 -0.09 4 6 -0.03 -0.02 0.00 0.05 -0.01 -0.01 0.01 0.02 0.05 5 6 -0.04 0.08 0.04 -0.04 0.01 -0.03 -0.01 -0.02 0.01 6 6 0.02 -0.04 -0.09 0.06 0.00 0.00 0.01 0.02 -0.05 7 1 -0.21 -0.11 0.03 -0.35 -0.26 -0.07 -0.26 -0.08 0.05 8 1 0.18 -0.08 -0.07 0.16 0.12 0.00 0.30 0.04 -0.03 9 1 0.31 0.28 0.05 -0.26 -0.04 -0.04 -0.03 0.21 0.00 10 7 0.00 -0.04 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 11 1 0.27 0.02 0.00 0.08 0.00 -0.01 0.03 -0.01 0.00 12 1 -0.25 0.09 0.06 -0.02 0.00 0.01 0.00 -0.01 0.01 13 1 0.35 -0.19 0.03 0.23 -0.12 0.00 -0.30 0.07 0.02 14 1 0.01 -0.07 0.08 -0.35 0.24 -0.05 0.22 -0.05 -0.06 15 1 0.19 0.25 0.07 -0.23 -0.10 0.01 0.12 -0.11 -0.07 16 1 -0.21 -0.16 -0.07 0.30 0.21 0.05 0.07 0.06 0.03 17 1 -0.17 0.04 -0.08 0.04 -0.06 0.04 0.03 0.56 0.01 18 1 0.06 0.18 0.10 0.05 0.07 0.06 0.00 -0.45 0.00 19 1 -0.12 -0.16 0.06 -0.21 0.13 0.00 -0.24 -0.02 0.06 20 1 0.17 0.03 -0.13 0.29 -0.22 0.06 0.02 -0.01 -0.01 28 29 30 A A A Frequencies -- 1315.6763 1349.9022 1381.6833 Red. masses -- 1.3389 1.3104 1.3120 Frc consts -- 1.3656 1.4069 1.4757 IR Inten -- 1.7627 1.5537 4.5993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.03 0.04 0.01 0.08 -0.04 0.00 2 6 0.00 -0.01 0.07 0.00 0.01 -0.01 -0.01 -0.07 -0.01 3 6 0.01 0.01 -0.02 0.02 0.04 -0.01 -0.06 0.00 -0.01 4 6 0.01 -0.01 -0.04 0.08 -0.06 0.05 0.06 -0.03 0.02 5 6 -0.02 0.00 0.11 0.01 -0.06 -0.01 0.01 -0.02 0.04 6 6 -0.01 -0.02 -0.07 -0.06 -0.05 -0.02 0.04 0.04 0.00 7 1 0.23 0.17 0.06 0.31 0.18 0.01 -0.17 -0.06 0.03 8 1 -0.22 -0.28 -0.07 0.24 0.11 0.00 -0.21 -0.11 -0.01 9 1 0.26 0.20 0.12 -0.17 0.39 -0.02 -0.37 0.17 0.03 10 7 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 -0.04 11 1 0.24 -0.05 0.00 -0.04 -0.03 0.00 0.18 -0.06 -0.02 12 1 -0.17 0.04 0.09 0.06 -0.03 0.01 -0.13 0.01 0.10 13 1 -0.16 0.19 -0.05 -0.25 0.06 0.02 -0.26 0.10 0.00 14 1 0.05 -0.07 0.06 -0.41 0.26 -0.04 -0.15 0.12 -0.02 15 1 -0.30 -0.21 -0.03 0.12 0.05 0.01 0.27 0.17 0.02 16 1 0.11 0.09 0.03 -0.36 -0.14 0.04 -0.01 0.07 0.07 17 1 0.13 -0.06 0.07 -0.03 -0.11 -0.01 -0.05 0.08 -0.02 18 1 -0.04 0.09 -0.05 0.01 -0.06 0.01 -0.01 0.43 -0.04 19 1 -0.34 0.26 -0.05 0.02 -0.04 0.01 -0.13 0.11 -0.02 20 1 0.24 -0.13 0.00 0.29 -0.12 -0.03 -0.39 0.24 -0.04 31 32 33 A A A Frequencies -- 1387.1357 1395.0737 1399.2972 Red. masses -- 1.3362 1.4057 1.4825 Frc consts -- 1.5148 1.6119 1.7103 IR Inten -- 1.4817 3.8438 1.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.02 -0.05 0.00 0.02 -0.05 -0.02 2 6 0.01 -0.03 0.01 -0.01 0.12 0.00 0.01 0.11 0.00 3 6 -0.10 -0.04 0.00 0.01 0.00 0.00 -0.05 -0.08 0.01 4 6 0.03 0.00 -0.01 0.05 -0.05 -0.01 -0.04 0.07 0.02 5 6 -0.01 0.03 -0.02 -0.02 0.10 0.02 0.02 -0.09 -0.01 6 6 -0.09 -0.06 -0.01 0.03 0.00 0.00 0.00 0.04 -0.02 7 1 0.16 0.10 0.01 -0.25 -0.16 -0.02 0.01 0.04 -0.02 8 1 0.41 0.24 0.02 0.01 0.01 0.00 0.00 -0.14 -0.01 9 1 0.30 -0.30 -0.01 0.05 -0.43 0.03 -0.10 0.46 -0.02 10 7 0.00 0.01 0.03 0.00 -0.02 -0.01 0.00 0.01 0.00 11 1 -0.11 0.03 0.02 0.14 0.02 0.00 -0.08 -0.02 0.00 12 1 0.12 -0.01 -0.08 -0.10 0.04 0.01 0.05 -0.03 0.01 13 1 -0.14 0.12 -0.02 -0.34 0.19 -0.02 0.18 -0.24 0.03 14 1 0.11 -0.04 -0.03 -0.05 -0.02 0.06 0.19 -0.05 -0.01 15 1 0.30 0.15 0.02 0.14 0.06 0.01 0.25 0.26 0.02 16 1 0.26 0.17 0.02 -0.30 -0.19 -0.05 0.17 0.04 0.00 17 1 0.03 -0.04 0.01 -0.03 -0.46 -0.01 0.01 -0.55 0.01 18 1 0.02 0.35 0.03 -0.02 -0.30 -0.03 0.02 -0.14 0.02 19 1 -0.27 0.15 -0.02 -0.19 0.11 -0.01 -0.19 0.22 -0.02 20 1 0.10 0.01 -0.05 -0.02 -0.06 0.05 0.02 -0.05 0.00 34 35 36 A A A Frequencies -- 1402.1039 1441.3639 1509.1571 Red. masses -- 1.5013 1.4696 1.0900 Frc consts -- 1.7389 1.7988 1.4626 IR Inten -- 3.5730 3.7525 0.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.02 0.01 -0.03 0.00 0.01 0.01 -0.01 2 6 -0.06 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 3 6 0.10 0.05 0.02 0.01 0.01 0.01 -0.01 0.01 0.02 4 6 -0.05 0.00 -0.01 0.06 -0.01 0.00 -0.03 -0.04 0.04 5 6 0.03 -0.01 -0.04 -0.13 -0.08 -0.05 -0.01 -0.02 0.00 6 6 -0.06 0.00 -0.01 0.06 0.05 0.00 0.03 -0.02 -0.02 7 1 -0.06 0.01 0.01 -0.20 -0.07 0.04 -0.08 0.09 0.33 8 1 0.34 0.14 0.02 -0.18 -0.08 -0.02 -0.19 0.27 -0.05 9 1 -0.12 0.03 -0.05 0.71 0.15 -0.03 0.03 0.07 0.00 10 7 0.00 0.00 0.01 0.01 0.03 0.05 0.00 0.00 0.00 11 1 -0.08 0.02 0.00 -0.27 0.01 0.02 -0.03 -0.01 0.00 12 1 0.04 -0.01 -0.03 0.30 -0.08 -0.11 0.01 -0.01 0.01 13 1 0.27 -0.12 0.02 -0.10 -0.04 -0.02 0.28 0.45 0.07 14 1 -0.10 0.02 0.00 -0.27 0.15 0.03 0.10 0.15 -0.51 15 1 -0.41 -0.16 -0.01 -0.04 -0.01 0.01 0.13 -0.17 0.03 16 1 -0.24 -0.14 0.01 -0.06 -0.02 0.00 0.03 -0.07 -0.21 17 1 0.09 -0.01 0.01 -0.05 0.00 0.00 0.08 -0.06 0.00 18 1 -0.08 0.06 -0.05 -0.02 0.04 -0.05 0.02 -0.01 0.07 19 1 -0.49 0.23 -0.02 -0.01 0.09 0.00 -0.11 -0.13 -0.03 20 1 -0.28 0.18 -0.02 -0.15 0.09 -0.05 -0.04 -0.05 0.16 37 38 39 A A A Frequencies -- 1515.4843 1517.8035 1521.4442 Red. masses -- 1.0951 1.0985 1.0816 Frc consts -- 1.4819 1.4911 1.4751 IR Inten -- 0.4795 2.4304 9.3760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 -0.04 0.03 0.02 0.03 -0.03 2 6 -0.05 0.00 -0.04 0.02 0.00 0.01 -0.01 0.00 -0.01 3 6 0.01 -0.02 -0.02 0.03 -0.04 -0.02 0.02 -0.03 -0.02 4 6 0.00 -0.03 0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 5 6 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.02 0.01 -0.03 -0.02 0.02 -0.03 -0.02 7 1 0.04 -0.09 -0.28 -0.05 0.06 0.25 -0.07 0.10 0.34 8 1 0.10 -0.27 0.04 -0.11 0.24 -0.03 -0.18 0.30 -0.05 9 1 0.05 -0.02 0.00 -0.02 -0.03 0.00 0.02 0.00 -0.01 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 12 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 13 1 0.07 0.22 0.02 0.09 0.15 0.02 -0.11 -0.19 -0.03 14 1 0.03 0.06 -0.22 0.05 0.02 -0.15 -0.04 -0.06 0.20 15 1 -0.10 0.22 -0.03 -0.21 0.33 -0.05 -0.18 0.34 -0.05 16 1 -0.08 0.06 0.23 -0.08 0.09 0.37 -0.07 0.11 0.36 17 1 0.54 0.01 -0.03 -0.17 0.01 0.01 0.17 -0.01 -0.01 18 1 0.14 -0.01 0.52 -0.05 -0.04 -0.17 0.05 0.00 0.16 19 1 0.08 0.05 0.01 0.23 0.40 0.06 -0.19 -0.33 -0.05 20 1 -0.01 0.03 -0.07 0.11 0.10 -0.43 -0.07 -0.11 0.36 40 41 42 A A A Frequencies -- 1536.8520 1695.0095 3002.2903 Red. masses -- 1.1009 1.0911 1.0733 Frc consts -- 1.5320 1.8469 5.7002 IR Inten -- 1.2948 24.8212 8.6178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.01 0.03 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 5 6 0.02 0.00 0.00 0.01 -0.03 0.01 0.00 0.00 0.04 6 6 0.01 -0.03 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.06 7 1 -0.06 0.08 0.30 0.01 0.01 0.00 -0.07 0.13 -0.08 8 1 -0.14 0.27 -0.04 -0.02 -0.01 0.01 -0.07 0.04 0.83 9 1 -0.05 0.00 0.00 -0.05 0.03 0.01 0.01 0.00 -0.47 10 7 0.00 0.00 0.00 -0.06 -0.03 0.03 0.00 0.00 0.00 11 1 0.01 0.01 0.00 0.53 0.47 0.06 0.00 -0.01 0.01 12 1 -0.01 0.00 0.00 0.31 0.06 -0.62 0.00 0.00 0.00 13 1 -0.13 -0.24 -0.03 0.01 0.02 0.00 0.01 0.00 -0.11 14 1 -0.05 -0.06 0.25 0.00 0.01 -0.02 0.05 0.09 0.05 15 1 0.14 -0.26 0.04 0.00 0.00 0.00 -0.01 0.00 0.08 16 1 0.05 -0.07 -0.28 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.38 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.06 18 1 0.08 0.00 0.36 0.00 0.00 0.00 -0.02 0.00 0.01 19 1 0.15 0.27 0.04 0.01 0.00 0.00 0.01 0.01 -0.10 20 1 0.05 0.07 -0.29 -0.01 0.00 0.00 -0.01 -0.03 -0.01 43 44 45 A A A Frequencies -- 3004.0898 3017.1728 3020.3377 Red. masses -- 1.0685 1.0753 1.0708 Frc consts -- 5.6814 5.7677 5.7552 IR Inten -- 13.8774 30.6100 19.3800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.01 0.04 4 6 0.02 0.02 -0.06 0.01 0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.02 6 6 0.00 0.00 0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 7 1 0.02 -0.04 0.02 -0.06 0.10 -0.05 0.02 -0.03 0.02 8 1 0.01 0.00 -0.09 -0.03 0.02 0.41 0.00 0.00 -0.04 9 1 0.01 0.00 -0.45 -0.02 0.00 0.64 0.01 0.00 -0.21 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.02 0.81 -0.02 -0.01 0.33 -0.01 0.00 0.02 14 1 -0.14 -0.25 -0.13 -0.15 -0.25 -0.12 0.08 0.15 0.07 15 1 0.01 0.00 -0.05 0.01 -0.01 -0.18 0.04 -0.03 -0.53 16 1 -0.02 0.06 -0.03 0.00 0.01 0.00 0.05 -0.10 0.06 17 1 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.74 18 1 -0.02 0.00 0.01 -0.03 0.00 0.01 0.20 0.00 -0.08 19 1 -0.01 0.00 0.10 0.03 0.02 -0.38 0.01 0.01 -0.14 20 1 -0.01 -0.01 -0.01 0.03 0.06 0.04 -0.02 -0.03 -0.01 46 47 48 A A A Frequencies -- 3022.9644 3027.8070 3054.7930 Red. masses -- 1.0649 1.0624 1.0979 Frc consts -- 5.7335 5.7385 6.0362 IR Inten -- 10.3197 64.4481 69.5389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 0.00 0.01 3 6 0.02 -0.03 -0.04 0.01 -0.02 -0.01 0.01 -0.02 -0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.03 -0.05 -0.06 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 6 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 0.04 -0.07 0.04 -0.06 0.12 -0.06 -0.04 0.06 -0.03 8 1 0.01 0.00 -0.13 -0.01 0.01 0.18 0.00 0.00 0.03 9 1 0.00 0.00 -0.13 -0.01 0.00 0.19 0.00 0.00 0.20 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.04 -0.02 0.42 14 1 -0.06 -0.12 -0.05 -0.10 -0.17 -0.08 0.38 0.67 0.29 15 1 -0.05 0.03 0.62 -0.01 0.01 0.22 -0.01 0.01 0.16 16 1 -0.15 0.28 -0.15 -0.09 0.17 -0.09 -0.09 0.17 -0.08 17 1 0.00 0.00 0.36 -0.01 0.00 0.33 0.00 0.00 -0.05 18 1 0.18 -0.01 -0.06 0.33 0.00 -0.11 0.14 0.00 -0.04 19 1 0.04 0.02 -0.48 -0.05 -0.02 0.61 0.00 0.00 0.00 20 1 0.07 0.13 0.07 -0.18 -0.33 -0.16 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 3069.4830 3070.6830 3076.2423 Red. masses -- 1.0964 1.0950 1.1034 Frc consts -- 6.0862 6.0830 6.1519 IR Inten -- 57.7583 50.2501 84.2980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.05 0.04 0.02 0.03 0.04 2 6 0.04 0.00 -0.02 0.05 0.00 -0.03 -0.03 0.00 0.04 3 6 0.03 -0.05 0.05 0.00 0.00 -0.02 0.01 -0.02 0.04 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 7 1 -0.02 0.03 -0.02 -0.02 0.03 -0.01 0.06 -0.10 0.05 8 1 0.00 0.00 0.02 0.01 0.00 -0.08 0.01 0.00 -0.08 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.10 -0.01 0.00 0.05 0.01 0.01 -0.12 14 1 0.00 0.00 0.00 0.03 0.05 0.02 -0.03 -0.05 -0.02 15 1 0.03 -0.02 -0.27 -0.01 0.01 0.16 0.03 -0.02 -0.31 16 1 -0.34 0.64 -0.29 0.03 -0.06 0.03 -0.17 0.32 -0.14 17 1 0.01 0.00 0.09 0.01 0.00 0.18 -0.01 0.00 -0.38 18 1 -0.43 0.00 0.13 -0.61 0.01 0.19 0.39 0.00 -0.12 19 1 -0.02 -0.01 0.17 0.02 0.01 -0.18 0.03 0.02 -0.34 20 1 0.11 0.19 0.09 -0.31 -0.56 -0.25 -0.23 -0.42 -0.19 52 53 54 A A A Frequencies -- 3089.9551 3437.1601 3522.2613 Red. masses -- 1.0935 1.0495 1.0915 Frc consts -- 6.1514 7.3052 7.9787 IR Inten -- 43.9247 3.8535 2.0363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.43 0.77 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.02 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.02 10 7 0.00 0.00 0.00 0.03 0.03 -0.03 0.02 0.04 0.06 11 1 0.00 0.00 0.00 -0.06 0.02 0.75 0.06 0.02 -0.65 12 1 0.00 0.00 0.00 -0.32 -0.51 -0.25 -0.36 -0.61 -0.25 13 1 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 99.10480 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 426.615473 825.442014 1137.288943 X 0.999839 0.017004 -0.005695 Y -0.016991 0.999853 0.002225 Z 0.005732 -0.002128 0.999981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20303 0.10493 0.07616 Rotational constants (GHZ): 4.23037 2.18639 1.58688 Zero-point vibrational energy 494267.9 (Joules/Mol) 118.13286 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 229.29 327.55 384.92 478.70 495.50 (Kelvin) 585.00 648.21 663.96 795.87 1133.25 1148.81 1227.65 1268.67 1284.94 1330.00 1357.64 1427.37 1496.42 1514.72 1556.64 1578.88 1617.13 1635.06 1742.22 1781.62 1860.19 1869.82 1892.96 1942.21 1987.93 1995.78 2007.20 2013.27 2017.31 2073.80 2171.34 2180.44 2183.78 2189.02 2211.18 2438.74 4319.62 4322.21 4341.03 4345.59 4349.37 4356.33 4395.16 4416.30 4418.02 4426.02 4445.75 4945.30 5067.74 Zero-point correction= 0.188257 (Hartree/Particle) Thermal correction to Energy= 0.195225 Thermal correction to Enthalpy= 0.196170 Thermal correction to Gibbs Free Energy= 0.157835 Sum of electronic and zero-point Energies= -291.036036 Sum of electronic and thermal Energies= -291.029067 Sum of electronic and thermal Enthalpies= -291.028123 Sum of electronic and thermal Free Energies= -291.066458 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.506 27.803 80.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.484 Vibrational 120.728 21.841 13.507 Vibration 1 0.621 1.892 2.557 Vibration 2 0.651 1.799 1.897 Vibration 3 0.673 1.733 1.612 Vibration 4 0.715 1.610 1.247 Vibration 5 0.723 1.587 1.192 Vibration 6 0.771 1.456 0.939 Vibration 7 0.809 1.360 0.794 Vibration 8 0.819 1.336 0.762 Vibration 9 0.909 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.251868D-72 -72.598827 -167.164978 Total V=0 0.984146D+14 13.993060 32.220211 Vib (Bot) 0.286703D-85 -85.542568 -196.969042 Vib (Bot) 1 0.126883D+01 0.103404 0.238096 Vib (Bot) 2 0.866035D+00 -0.062465 -0.143830 Vib (Bot) 3 0.723282D+00 -0.140692 -0.323955 Vib (Bot) 4 0.560646D+00 -0.251311 -0.578665 Vib (Bot) 5 0.537666D+00 -0.269487 -0.620518 Vib (Bot) 6 0.436232D+00 -0.360282 -0.829580 Vib (Bot) 7 0.380474D+00 -0.419675 -0.966336 Vib (Bot) 8 0.368126D+00 -0.434004 -0.999331 Vib (Bot) 9 0.282845D+00 -0.548452 -1.262858 Vib (V=0) 0.112026D+02 1.049319 2.416146 Vib (V=0) 1 0.186379D+01 0.270398 0.622614 Vib (V=0) 2 0.150001D+01 0.176094 0.405471 Vib (V=0) 3 0.137928D+01 0.139653 0.321563 Vib (V=0) 4 0.125122D+01 0.097332 0.224115 Vib (V=0) 5 0.123422D+01 0.091394 0.210442 Vib (V=0) 6 0.116355D+01 0.065785 0.151476 Vib (V=0) 7 0.112830D+01 0.052425 0.120712 Vib (V=0) 8 0.112090D+01 0.049567 0.114132 Vib (V=0) 9 0.107446D+01 0.031189 0.071816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387791D+08 7.588597 17.473391 Rotational 0.226539D+06 5.355143 12.330673 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015118 0.000030583 0.000002304 2 6 0.000015851 0.000001995 -0.000003027 3 6 -0.000005311 -0.000013436 -0.000016316 4 6 0.000004658 -0.000005795 -0.000032637 5 6 -0.000005374 0.000033485 0.000003281 6 6 0.000003351 -0.000041448 0.000016194 7 1 0.000002264 0.000018443 -0.000006807 8 1 -0.000007256 0.000009183 -0.000001108 9 1 0.000000126 -0.000002499 -0.000002701 10 7 0.000030660 0.000018077 0.000052155 11 1 0.000012469 -0.000022241 -0.000001353 12 1 -0.000046853 0.000012226 -0.000014894 13 1 -0.000003041 0.000007749 0.000011183 14 1 -0.000000517 -0.000000522 0.000005195 15 1 0.000007864 -0.000016232 -0.000001953 16 1 -0.000003025 -0.000005979 -0.000004987 17 1 -0.000011984 -0.000000413 0.000000267 18 1 0.000000282 -0.000010372 -0.000001283 19 1 0.000000157 -0.000002760 -0.000008788 20 1 -0.000009439 -0.000010043 0.000005276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052155 RMS 0.000015868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049287 RMS 0.000007491 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 --- 0.00287 0.00433 0.00456 0.00541 0.01505 Eigenvalues --- 0.01530 0.03364 0.03516 0.03834 0.03961 Eigenvalues --- 0.03986 0.04065 0.04123 0.04425 0.04858 Eigenvalues --- 0.05235 0.05356 0.05496 0.06254 0.06451 Eigenvalues --- 0.06580 0.07125 0.07412 0.07789 0.08042 Eigenvalues --- 0.08453 0.10190 0.11049 0.13310 0.15348 Eigenvalues --- 0.17110 0.18748 0.20224 0.21863 0.24061 Eigenvalues --- 0.24788 0.25061 0.27257 0.27631 0.28798 Eigenvalues --- 0.31798 0.32143 0.32292 0.32478 0.32527 Eigenvalues --- 0.32753 0.33089 0.33415 0.33553 0.33771 Eigenvalues --- 0.33991 0.35272 0.43193 0.43598 Angle between quadratic step and forces= 67.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010847 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90349 -0.00001 0.00000 -0.00002 -0.00002 2.90347 R2 2.90444 -0.00001 0.00000 -0.00006 -0.00006 2.90438 R3 2.07890 0.00000 0.00000 0.00002 0.00002 2.07892 R4 2.07378 0.00001 0.00000 0.00002 0.00002 2.07380 R5 2.90294 -0.00001 0.00000 -0.00005 -0.00005 2.90289 R6 2.07919 0.00001 0.00000 0.00003 0.00003 2.07922 R7 2.07405 0.00001 0.00000 0.00002 0.00002 2.07407 R8 2.90585 0.00001 0.00000 0.00002 0.00002 2.90587 R9 2.07905 0.00001 0.00000 0.00003 0.00003 2.07908 R10 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 R11 2.91494 -0.00002 0.00000 -0.00009 -0.00009 2.91486 R12 2.08202 0.00001 0.00000 0.00004 0.00004 2.08207 R13 2.07718 0.00000 0.00000 0.00001 0.00001 2.07719 R14 2.90154 0.00000 0.00000 0.00001 0.00001 2.90154 R15 2.08039 0.00001 0.00000 0.00003 0.00003 2.08042 R16 2.77796 -0.00001 0.00000 -0.00006 -0.00006 2.77790 R17 2.07105 0.00001 0.00000 0.00003 0.00003 2.07107 R18 2.08272 0.00001 0.00000 0.00003 0.00003 2.08275 R19 1.92999 -0.00003 0.00000 -0.00008 -0.00008 1.92991 R20 1.92844 -0.00005 0.00000 -0.00012 -0.00012 1.92832 A1 1.95041 0.00000 0.00000 0.00002 0.00002 1.95044 A2 1.90432 0.00000 0.00000 -0.00001 -0.00001 1.90431 A3 1.92543 -0.00001 0.00000 -0.00009 -0.00009 1.92534 A4 1.90459 0.00000 0.00000 0.00002 0.00002 1.90461 A5 1.91989 0.00001 0.00000 0.00013 0.00013 1.92002 A6 1.85664 0.00000 0.00000 -0.00007 -0.00007 1.85657 A7 1.94191 0.00000 0.00000 0.00000 0.00000 1.94190 A8 1.90630 0.00000 0.00000 -0.00002 -0.00002 1.90628 A9 1.92470 0.00000 0.00000 0.00000 0.00000 1.92469 A10 1.90552 0.00001 0.00000 0.00008 0.00008 1.90559 A11 1.92465 0.00000 0.00000 -0.00001 -0.00001 1.92463 A12 1.85873 0.00000 0.00000 -0.00003 -0.00003 1.85870 A13 1.94282 0.00000 0.00000 -0.00003 -0.00003 1.94278 A14 1.90504 0.00000 0.00000 0.00006 0.00006 1.90511 A15 1.92774 0.00000 0.00000 -0.00005 -0.00005 1.92769 A16 1.90512 0.00000 0.00000 0.00008 0.00008 1.90520 A17 1.92397 0.00000 0.00000 -0.00004 -0.00004 1.92393 A18 1.85696 0.00000 0.00000 -0.00001 -0.00001 1.85694 A19 1.95974 0.00000 0.00000 0.00006 0.00006 1.95980 A20 1.90924 0.00000 0.00000 -0.00004 -0.00004 1.90920 A21 1.92639 0.00000 0.00000 -0.00001 -0.00001 1.92637 A22 1.89202 0.00000 0.00000 0.00002 0.00002 1.89204 A23 1.91406 0.00000 0.00000 0.00003 0.00003 1.91409 A24 1.85935 0.00000 0.00000 -0.00006 -0.00006 1.85929 A25 1.92689 0.00000 0.00000 0.00005 0.00005 1.92694 A26 1.88365 0.00000 0.00000 -0.00003 -0.00003 1.88362 A27 2.00259 -0.00001 0.00000 -0.00007 -0.00007 2.00252 A28 1.88096 -0.00001 0.00000 -0.00007 -0.00007 1.88089 A29 1.90964 0.00001 0.00000 0.00009 0.00009 1.90974 A30 1.85495 0.00000 0.00000 0.00002 0.00002 1.85497 A31 1.95686 0.00000 0.00000 0.00004 0.00004 1.95690 A32 1.93816 0.00001 0.00000 0.00010 0.00010 1.93826 A33 1.90601 0.00000 0.00000 -0.00001 -0.00001 1.90600 A34 1.90420 0.00000 0.00000 -0.00004 -0.00004 1.90416 A35 1.89515 0.00000 0.00000 0.00002 0.00002 1.89517 A36 1.86050 0.00000 0.00000 -0.00013 -0.00013 1.86037 A37 1.90171 0.00000 0.00000 0.00005 0.00005 1.90176 A38 1.90996 0.00001 0.00000 0.00006 0.00006 1.91002 A39 1.84205 0.00000 0.00000 0.00003 0.00003 1.84207 D1 -0.94972 0.00000 0.00000 -0.00004 -0.00004 -0.94977 D2 1.15510 0.00000 0.00000 0.00004 0.00004 1.15514 D3 -3.09115 0.00000 0.00000 -0.00002 -0.00002 -3.09117 D4 1.15805 0.00000 0.00000 -0.00001 -0.00001 1.15804 D5 -3.02030 0.00000 0.00000 0.00007 0.00007 -3.02024 D6 -0.98337 0.00000 0.00000 0.00001 0.00001 -0.98336 D7 -3.09148 -0.00001 0.00000 -0.00015 -0.00015 -3.09163 D8 -0.98665 0.00000 0.00000 -0.00008 -0.00008 -0.98672 D9 1.05028 -0.00001 0.00000 -0.00013 -0.00013 1.05015 D10 0.95829 0.00000 0.00000 -0.00010 -0.00010 0.95819 D11 3.09352 0.00000 0.00000 -0.00005 -0.00005 3.09347 D12 -1.14292 0.00000 0.00000 -0.00015 -0.00015 -1.14306 D13 -1.14933 0.00000 0.00000 -0.00011 -0.00011 -1.14944 D14 0.98589 0.00000 0.00000 -0.00006 -0.00006 0.98583 D15 3.03264 0.00000 0.00000 -0.00016 -0.00016 3.03249 D16 3.10320 0.00000 0.00000 -0.00012 -0.00012 3.10308 D17 -1.04476 0.00000 0.00000 -0.00006 -0.00006 -1.04482 D18 1.00199 0.00000 0.00000 -0.00016 -0.00016 1.00183 D19 0.94865 0.00000 0.00000 0.00005 0.00005 0.94870 D20 -1.15543 0.00000 0.00000 -0.00008 -0.00008 -1.15550 D21 3.09198 0.00000 0.00000 -0.00007 -0.00007 3.09191 D22 -1.15664 0.00000 0.00000 0.00003 0.00003 -1.15661 D23 3.02247 0.00000 0.00000 -0.00010 -0.00010 3.02237 D24 0.98668 0.00000 0.00000 -0.00009 -0.00009 0.98660 D25 3.09010 0.00000 0.00000 0.00003 0.00003 3.09013 D26 0.98603 0.00000 0.00000 -0.00009 -0.00009 0.98593 D27 -1.04976 0.00000 0.00000 -0.00008 -0.00008 -1.04984 D28 -0.96056 0.00000 0.00000 0.00002 0.00002 -0.96054 D29 1.14076 0.00000 0.00000 0.00006 0.00006 1.14082 D30 -3.10203 0.00000 0.00000 -0.00004 -0.00004 -3.10207 D31 1.14347 0.00000 0.00000 0.00013 0.00013 1.14360 D32 -3.03839 0.00000 0.00000 0.00017 0.00017 -3.03822 D33 -0.99800 0.00000 0.00000 0.00007 0.00007 -0.99793 D34 -3.10605 0.00000 0.00000 0.00014 0.00014 -3.10591 D35 -1.00473 0.00000 0.00000 0.00018 0.00018 -1.00455 D36 1.03567 0.00000 0.00000 0.00008 0.00008 1.03574 D37 0.95214 0.00000 0.00000 -0.00014 -0.00014 0.95200 D38 -1.09955 0.00000 0.00000 -0.00006 -0.00006 -1.09962 D39 3.11960 0.00001 0.00000 -0.00003 -0.00003 3.11957 D40 -1.15911 -0.00001 0.00000 -0.00014 -0.00014 -1.15925 D41 3.07238 0.00000 0.00000 -0.00007 -0.00007 3.07231 D42 1.00835 0.00000 0.00000 -0.00003 -0.00003 1.00831 D43 3.10056 0.00000 0.00000 -0.00010 -0.00010 3.10046 D44 1.04886 0.00000 0.00000 -0.00002 -0.00002 1.04884 D45 -1.01517 0.00000 0.00000 0.00001 0.00001 -1.01516 D46 -0.94734 0.00000 0.00000 0.00019 0.00019 -0.94715 D47 -3.10176 -0.00001 0.00000 0.00006 0.00006 -3.10170 D48 1.16016 0.00000 0.00000 0.00022 0.00022 1.16038 D49 1.10601 0.00000 0.00000 0.00014 0.00014 1.10615 D50 -1.04841 -0.00001 0.00000 0.00001 0.00001 -1.04840 D51 -3.06968 0.00000 0.00000 0.00017 0.00017 -3.06951 D52 3.11588 0.00001 0.00000 0.00018 0.00018 3.11606 D53 0.96147 0.00000 0.00000 0.00004 0.00004 0.96151 D54 -1.05980 0.00001 0.00000 0.00020 0.00020 -1.05960 D55 -1.02844 0.00000 0.00000 0.00023 0.00023 -1.02821 D56 0.97759 0.00000 0.00000 0.00032 0.00032 0.97790 D57 1.14812 0.00000 0.00000 0.00031 0.00031 1.14844 D58 -3.12904 0.00000 0.00000 0.00040 0.00040 -3.12863 D59 -3.10859 0.00000 0.00000 0.00029 0.00029 -3.10830 D60 -1.10256 0.00000 0.00000 0.00038 0.00038 -1.10218 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.876065D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5365 -DE/DX = 0.0 ! ! R2 R(1,6) 1.537 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1001 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5362 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5377 -DE/DX = 0.0 ! ! R9 R(3,15) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,16) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5425 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1018 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0992 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5354 -DE/DX = 0.0 ! ! R15 R(5,9) 1.1009 -DE/DX = 0.0 ! ! R16 R(5,10) 1.47 -DE/DX = 0.0 ! ! R17 R(6,7) 1.096 -DE/DX = 0.0 ! ! R18 R(6,8) 1.1021 -DE/DX = 0.0 ! ! R19 R(10,11) 1.0213 -DE/DX = 0.0 ! ! R20 R(10,12) 1.0205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7504 -DE/DX = 0.0 ! ! A2 A(2,1,19) 109.1097 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.319 -DE/DX = 0.0 ! ! A4 A(6,1,19) 109.1249 -DE/DX = 0.0 ! ! A5 A(6,1,20) 110.0018 -DE/DX = 0.0 ! ! A6 A(19,1,20) 106.3777 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.2632 -DE/DX = 0.0 ! ! A8 A(1,2,17) 109.2232 -DE/DX = 0.0 ! ! A9 A(1,2,18) 110.277 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.1781 -DE/DX = 0.0 ! ! A11 A(3,2,18) 110.2742 -DE/DX = 0.0 ! ! A12 A(17,2,18) 106.4975 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.3153 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.1509 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.4513 -DE/DX = 0.0 ! ! A16 A(4,3,15) 109.1551 -DE/DX = 0.0 ! ! A17 A(4,3,16) 110.2354 -DE/DX = 0.0 ! ! A18 A(15,3,16) 106.3957 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.2848 -DE/DX = 0.0 ! ! A20 A(3,4,13) 109.3911 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.374 -DE/DX = 0.0 ! ! A22 A(5,4,13) 108.4049 -DE/DX = 0.0 ! ! A23 A(5,4,14) 109.6675 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.5328 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.4028 -DE/DX = 0.0 ! ! A26 A(4,5,9) 107.9249 -DE/DX = 0.0 ! ! A27 A(4,5,10) 114.7399 -DE/DX = 0.0 ! ! A28 A(6,5,9) 107.7713 -DE/DX = 0.0 ! ! A29 A(6,5,10) 109.4145 -DE/DX = 0.0 ! ! A30 A(9,5,10) 106.281 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.1196 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.0483 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.2064 -DE/DX = 0.0 ! ! A34 A(5,6,7) 109.1024 -DE/DX = 0.0 ! ! A35 A(5,6,8) 108.5844 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.5985 -DE/DX = 0.0 ! ! A37 A(5,10,11) 108.9599 -DE/DX = 0.0 ! ! A38 A(5,10,12) 109.4326 -DE/DX = 0.0 ! ! A39 A(11,10,12) 105.5414 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.4152 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 66.1826 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -177.1099 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 66.3516 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -173.0506 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -56.3431 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -177.1286 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -56.5308 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 60.1767 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.9062 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 177.2454 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.4843 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -65.8517 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 56.4874 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 173.7578 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 177.8003 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) -59.8606 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) 57.4097 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.3536 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -66.201 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 177.1572 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -66.2707 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 173.1747 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 56.5328 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 177.0499 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) 56.4952 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) -60.1466 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -55.036 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 65.3607 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -177.7333 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) 65.5161 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -174.0872 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) -57.1811 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) -177.9635 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -57.5668 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) 59.3393 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 54.5537 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -62.9998 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) 178.7397 -DE/DX = 0.0 ! ! D40 D(13,4,5,6) -66.4121 -DE/DX = 0.0 ! ! D41 D(13,4,5,9) 176.0345 -DE/DX = 0.0 ! ! D42 D(13,4,5,10) 57.7739 -DE/DX = 0.0 ! ! D43 D(14,4,5,6) 177.6489 -DE/DX = 0.0 ! ! D44 D(14,4,5,9) 60.0954 -DE/DX = 0.0 ! ! D45 D(14,4,5,10) -58.1651 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -54.2786 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) -177.7176 -DE/DX = 0.0 ! ! D48 D(4,5,6,8) 66.4724 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 63.3695 -DE/DX = 0.0 ! ! D50 D(9,5,6,7) -60.0694 -DE/DX = 0.0 ! ! D51 D(9,5,6,8) -175.8795 -DE/DX = 0.0 ! ! D52 D(10,5,6,1) 178.5269 -DE/DX = 0.0 ! ! D53 D(10,5,6,7) 55.088 -DE/DX = 0.0 ! ! D54 D(10,5,6,8) -60.7221 -DE/DX = 0.0 ! ! D55 D(4,5,10,11) -58.9253 -DE/DX = 0.0 ! ! D56 D(4,5,10,12) 56.0116 -DE/DX = 0.0 ! ! D57 D(6,5,10,11) 65.7826 -DE/DX = 0.0 ! ! D58 D(6,5,10,12) -179.2805 -DE/DX = 0.0 ! ! D59 D(9,5,10,11) -178.1089 -DE/DX = 0.0 ! ! 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THOREAU Job cpu time: 0 days 0 hours 8 minutes 7.1 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 20:06:16 2019.