Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350793/Gau-27339.inp" -scrdir="/scratch/webmo-13362/350793/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27340. 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-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------- #N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity ------------------------------------------------------------------- 1/14=-1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2201,71=1,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,70=2205,71=1,72=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------- Isoleucine Zwitterion --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 O 7 B7 2 A6 1 D5 0 O 7 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 C 1 B10 2 A9 3 D8 0 C 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 12 B13 11 A12 1 D11 0 H 12 B14 11 A13 1 D12 0 H 11 B15 1 A14 2 D13 0 H 11 B16 1 A15 2 D14 0 C 1 B17 2 A16 3 D15 0 H 18 B18 1 A17 2 D16 0 H 18 B19 1 A18 2 D17 0 H 18 B20 1 A19 2 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.55086 B2 1.51956 B3 1.11475 B4 1.11513 B5 1.11201 B6 1.51611 B7 1.31628 B8 1.20566 B9 1.11824 B10 1.54744 B11 1.53643 B12 1.11526 B13 1.11316 B14 1.11425 B15 1.1168 B16 1.11437 B17 1.53716 B18 1.11302 B19 1.11246 B20 1.11254 B21 1.11867 A1 110.14612 A2 111.55063 A3 110.39273 A4 114.1787 A5 118.73951 A6 105.12893 A7 127.50369 A8 105.63069 A9 110.42474 A10 115.54997 A11 110.94571 A12 112.06632 A13 111.49082 A14 108.5806 A15 109.8999 A16 114.32823 A17 111.81168 A18 111.67552 A19 111.96742 A20 107.05639 D1 -171.73129 D2 -55.50246 D3 67.61248 D4 126.38236 D5 169.66649 D6 -22.05209 D7 -116.66307 D8 176.66454 D9 -176.69361 D10 177.87863 D11 -63.5514 D12 58.23981 D13 -56.09734 D14 60.40282 D15 -54.98235 D16 175.4321 D17 -63.1961 D18 58.74634 D19 61.87757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5509 estimate D2E/DX2 ! ! R2 R(1,11) 1.5474 estimate D2E/DX2 ! ! R3 R(1,18) 1.5372 estimate D2E/DX2 ! ! R4 R(1,22) 1.1187 estimate D2E/DX2 ! ! R5 R(2,3) 1.5196 estimate D2E/DX2 ! ! R6 R(2,7) 1.5161 estimate D2E/DX2 ! ! R7 R(2,10) 1.1182 estimate D2E/DX2 ! ! R8 R(3,4) 1.1147 estimate D2E/DX2 ! ! R9 R(3,5) 1.1151 estimate D2E/DX2 ! ! R10 R(3,6) 1.112 estimate D2E/DX2 ! ! R11 R(7,8) 1.3163 estimate D2E/DX2 ! ! R12 R(7,9) 1.2057 estimate D2E/DX2 ! ! R13 R(11,12) 1.5364 estimate D2E/DX2 ! ! R14 R(11,16) 1.1168 estimate D2E/DX2 ! ! R15 R(11,17) 1.1144 estimate D2E/DX2 ! ! R16 R(12,13) 1.1153 estimate D2E/DX2 ! ! R17 R(12,14) 1.1132 estimate D2E/DX2 ! ! R18 R(12,15) 1.1143 estimate D2E/DX2 ! ! R19 R(18,19) 1.113 estimate D2E/DX2 ! ! R20 R(18,20) 1.1125 estimate D2E/DX2 ! ! R21 R(18,21) 1.1125 estimate D2E/DX2 ! ! A1 A(2,1,11) 110.4247 estimate D2E/DX2 ! ! A2 A(2,1,18) 114.3282 estimate D2E/DX2 ! ! A3 A(2,1,22) 107.0564 estimate D2E/DX2 ! ! A4 A(11,1,18) 112.7116 estimate D2E/DX2 ! ! A5 A(11,1,22) 105.8577 estimate D2E/DX2 ! ! A6 A(18,1,22) 105.8279 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.1461 estimate D2E/DX2 ! ! A8 A(1,2,7) 118.7395 estimate D2E/DX2 ! ! A9 A(1,2,10) 105.6307 estimate D2E/DX2 ! ! A10 A(3,2,7) 108.8248 estimate D2E/DX2 ! ! A11 A(3,2,10) 108.2347 estimate D2E/DX2 ! ! A12 A(7,2,10) 104.6667 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.5506 estimate D2E/DX2 ! ! A14 A(2,3,5) 110.3927 estimate D2E/DX2 ! ! A15 A(2,3,6) 114.1787 estimate D2E/DX2 ! ! A16 A(4,3,5) 104.9101 estimate D2E/DX2 ! ! A17 A(4,3,6) 106.3908 estimate D2E/DX2 ! ! A18 A(5,3,6) 108.9314 estimate D2E/DX2 ! ! A19 A(2,7,8) 105.1289 estimate D2E/DX2 ! ! A20 A(2,7,9) 127.5037 estimate D2E/DX2 ! ! A21 A(8,7,9) 126.2253 estimate D2E/DX2 ! ! A22 A(1,11,12) 115.55 estimate D2E/DX2 ! ! A23 A(1,11,16) 108.5806 estimate D2E/DX2 ! ! A24 A(1,11,17) 109.8999 estimate D2E/DX2 ! ! A25 A(12,11,16) 107.3284 estimate D2E/DX2 ! ! A26 A(12,11,17) 108.3026 estimate D2E/DX2 ! ! A27 A(16,11,17) 106.8119 estimate D2E/DX2 ! ! A28 A(11,12,13) 110.9457 estimate D2E/DX2 ! ! A29 A(11,12,14) 112.0663 estimate D2E/DX2 ! ! A30 A(11,12,15) 111.4908 estimate D2E/DX2 ! ! A31 A(13,12,14) 106.2372 estimate D2E/DX2 ! ! A32 A(13,12,15) 107.3842 estimate D2E/DX2 ! ! A33 A(14,12,15) 108.4611 estimate D2E/DX2 ! ! A34 A(1,18,19) 111.8117 estimate D2E/DX2 ! ! A35 A(1,18,20) 111.6755 estimate D2E/DX2 ! ! A36 A(1,18,21) 111.9674 estimate D2E/DX2 ! ! A37 A(19,18,20) 108.1744 estimate D2E/DX2 ! ! A38 A(19,18,21) 104.3404 estimate D2E/DX2 ! ! A39 A(20,18,21) 108.5296 estimate D2E/DX2 ! ! D1 D(11,1,2,3) 176.6645 estimate D2E/DX2 ! ! D2 D(11,1,2,7) -56.9531 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 60.0015 estimate D2E/DX2 ! ! D4 D(18,1,2,3) -54.9823 estimate D2E/DX2 ! ! D5 D(18,1,2,7) 71.4 estimate D2E/DX2 ! ! D6 D(18,1,2,10) -171.6454 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 61.8776 estimate D2E/DX2 ! ! D8 D(22,1,2,7) -171.7401 estimate D2E/DX2 ! ! D9 D(22,1,2,10) -54.7855 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -176.6936 estimate D2E/DX2 ! ! D11 D(2,1,11,16) -56.0973 estimate D2E/DX2 ! ! D12 D(2,1,11,17) 60.4028 estimate D2E/DX2 ! ! D13 D(18,1,11,12) 54.0779 estimate D2E/DX2 ! ! D14 D(18,1,11,16) 174.6741 estimate D2E/DX2 ! ! D15 D(18,1,11,17) -68.8257 estimate D2E/DX2 ! ! D16 D(22,1,11,12) -61.1529 estimate D2E/DX2 ! ! D17 D(22,1,11,16) 59.4434 estimate D2E/DX2 ! ! D18 D(22,1,11,17) 175.9435 estimate D2E/DX2 ! ! D19 D(2,1,18,19) 175.4321 estimate D2E/DX2 ! ! D20 D(2,1,18,20) -63.1961 estimate D2E/DX2 ! ! D21 D(2,1,18,21) 58.7463 estimate D2E/DX2 ! ! D22 D(11,1,18,19) -57.3816 estimate D2E/DX2 ! ! D23 D(11,1,18,20) 63.9902 estimate D2E/DX2 ! ! D24 D(11,1,18,21) -174.0673 estimate D2E/DX2 ! ! D25 D(22,1,18,19) 57.8671 estimate D2E/DX2 ! ! D26 D(22,1,18,20) 179.2389 estimate D2E/DX2 ! ! D27 D(22,1,18,21) -58.8187 estimate D2E/DX2 ! ! D28 D(1,2,3,4) -171.7313 estimate D2E/DX2 ! ! D29 D(1,2,3,5) -55.5025 estimate D2E/DX2 ! ! D30 D(1,2,3,6) 67.6125 estimate D2E/DX2 ! ! D31 D(7,2,3,4) 56.4962 estimate D2E/DX2 ! ! D32 D(7,2,3,5) 172.725 estimate D2E/DX2 ! ! D33 D(7,2,3,6) -64.16 estimate D2E/DX2 ! ! D34 D(10,2,3,4) -56.7051 estimate D2E/DX2 ! ! D35 D(10,2,3,5) 59.5237 estimate D2E/DX2 ! ! D36 D(10,2,3,6) -177.3613 estimate D2E/DX2 ! ! D37 D(1,2,7,8) 169.6665 estimate D2E/DX2 ! ! D38 D(1,2,7,9) -22.0521 estimate D2E/DX2 ! ! D39 D(3,2,7,8) -63.3238 estimate D2E/DX2 ! ! D40 D(3,2,7,9) 104.9576 estimate D2E/DX2 ! ! D41 D(10,2,7,8) 52.2043 estimate D2E/DX2 ! ! D42 D(10,2,7,9) -139.5143 estimate D2E/DX2 ! ! D43 D(1,11,12,13) 177.8786 estimate D2E/DX2 ! ! D44 D(1,11,12,14) -63.5514 estimate D2E/DX2 ! ! D45 D(1,11,12,15) 58.2398 estimate D2E/DX2 ! ! D46 D(16,11,12,13) 56.6053 estimate D2E/DX2 ! ! D47 D(16,11,12,14) 175.1752 estimate D2E/DX2 ! ! D48 D(16,11,12,15) -63.0335 estimate D2E/DX2 ! ! D49 D(17,11,12,13) -58.3764 estimate D2E/DX2 ! ! D50 D(17,11,12,14) 60.1935 estimate D2E/DX2 ! ! D51 D(17,11,12,15) -178.0152 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 121 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.550861 3 7 0 1.426586 0.000000 2.074220 4 1 0 1.457622 -0.149111 3.178513 5 1 0 1.995274 -0.861434 1.652277 6 1 0 1.987255 0.937996 1.868353 7 6 0 -0.788531 1.070227 2.279850 8 8 0 -0.794174 0.693632 3.541098 9 8 0 -1.134029 2.144550 1.855497 10 1 0 -0.483243 -0.962367 1.852154 11 6 0 -1.447699 -0.084373 -0.540021 12 6 0 -1.580873 -0.172219 -2.068149 13 1 0 -2.650142 -0.267938 -2.370315 14 1 0 -1.194794 0.740712 -2.574742 15 1 0 -1.039486 -1.057103 -2.474889 16 1 0 -1.935208 -0.992891 -0.110864 17 1 0 -2.035867 0.794006 -0.187403 18 6 0 0.803742 1.147110 -0.633256 19 1 0 0.843872 1.060970 -1.742209 20 1 0 0.373101 2.140499 -0.377744 21 1 0 1.870258 1.132153 -0.316933 22 1 0 0.504102 -0.943211 -0.328121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550861 0.000000 3 N 2.517447 1.519557 0.000000 4 H 3.499977 2.190011 1.114747 0.000000 5 H 2.730056 2.175654 1.115128 1.768014 0.000000 6 H 2.884400 2.220320 1.112011 1.782929 1.812375 7 C 2.639107 1.516111 2.468687 2.709166 3.445973 8 O 3.694755 2.252305 2.750387 2.431516 3.710377 9 O 3.054175 2.444979 3.347191 3.705119 4.343935 10 H 2.142463 1.118236 2.150095 2.487483 2.488611 11 C 1.547441 2.544551 3.886244 4.719383 4.155004 12 C 2.608843 3.952981 5.121884 6.063040 5.206286 13 H 3.565591 4.740323 6.037002 6.904878 6.173602 14 H 2.933510 4.358531 5.388241 6.397424 5.532729 15 H 2.884974 4.290066 5.281418 6.246676 5.126554 16 H 2.177878 2.737187 4.130628 4.800340 4.309830 17 H 2.193244 2.792268 4.211172 4.941996 4.730222 18 C 1.537164 2.594654 3.005698 4.078888 3.267668 19 H 2.207503 3.561192 4.003791 5.104360 4.067419 20 H 2.205364 2.905247 3.421066 4.366402 3.970394 21 H 2.209090 2.875463 2.682578 3.745671 2.804961 22 H 1.118673 2.162023 2.740779 3.719715 2.480374 6 7 8 9 10 6 H 0.000000 7 C 2.809236 0.000000 8 O 3.254864 1.316283 0.000000 9 O 3.346394 1.205660 2.249870 0.000000 10 H 3.116890 2.099420 2.385695 3.174345 0.000000 11 C 4.317918 3.117576 4.205701 3.287095 2.724619 12 C 5.427722 4.590924 5.729943 4.578437 4.147035 13 H 6.397346 5.184623 6.270090 5.096683 4.796553 14 H 5.468587 4.882694 6.129128 4.647738 4.796268 15 H 5.657326 5.214984 6.270355 5.386257 4.363678 16 H 4.799098 3.359589 4.181285 3.788403 2.441838 17 H 4.520219 2.778396 3.931106 2.609736 3.107294 18 C 2.775333 3.320757 4.492683 3.308131 3.504780 19 H 3.789274 4.340712 5.543596 4.246142 4.332963 20 H 3.016033 3.091549 4.337427 2.694220 3.915807 21 H 2.197011 3.717025 4.709129 3.843193 3.825038 22 H 3.250105 3.539258 4.397230 4.121399 2.393495 11 12 13 14 15 11 C 0.000000 12 C 1.536434 0.000000 13 H 2.197621 1.115259 0.000000 14 H 2.210162 1.113164 1.782471 0.000000 15 H 2.203759 1.114252 1.796643 1.807271 0.000000 16 H 1.116802 2.151749 2.478267 3.102303 2.528845 17 H 1.114374 2.162826 2.504029 2.531725 3.106762 18 C 2.567923 3.079925 4.116922 2.815790 3.412867 19 H 2.829906 2.739778 3.790600 2.225272 2.927472 20 H 2.879532 3.467586 4.348667 3.040477 4.076528 21 H 3.540980 4.083926 5.158551 3.826940 4.232756 22 H 2.142904 2.822986 3.817827 3.281638 2.646554 16 17 18 19 20 16 H 0.000000 17 H 1.791366 0.000000 18 C 3.514875 2.896005 0.000000 19 H 3.821377 3.283533 1.113017 0.000000 20 H 3.900981 2.766298 1.112457 1.802435 0.000000 21 H 4.363467 3.922873 1.112537 1.757824 1.806083 22 H 2.449470 3.080449 2.133620 2.476253 3.086891 21 22 21 H 0.000000 22 H 2.484681 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805917 0.578874 -0.231840 2 6 0 0.692205 0.331721 -0.547619 3 7 0 1.491194 1.604727 -0.323730 4 1 0 2.540954 1.497861 -0.683234 5 1 0 1.065596 2.441516 -0.925528 6 1 0 1.554618 1.921452 0.740334 7 6 0 1.401902 -0.818494 0.139351 8 8 0 2.560092 -0.924818 -0.477003 9 8 0 1.089245 -1.364755 1.167679 10 1 0 0.733068 0.079880 -1.636360 11 6 0 -1.638564 -0.689138 -0.537487 12 6 0 -3.155882 -0.548896 -0.340748 13 1 0 -3.682703 -1.491984 -0.617960 14 1 0 -3.422795 -0.343588 0.720262 15 1 0 -3.576083 0.265742 -0.974273 16 1 0 -1.466625 -0.979717 -1.602027 17 1 0 -1.281287 -1.537902 0.090033 18 6 0 -1.072586 1.139276 1.174472 19 1 0 -2.149070 1.377042 1.327627 20 1 0 -0.758691 0.425213 1.967658 21 1 0 -0.549997 2.106891 1.342883 22 1 0 -1.166980 1.361027 -0.945493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3686718 1.0382361 0.9023255 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 487.1212809793 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.83D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7385283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 4.80D-15 for 1462 526. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 530. Iteration 1 A^-1*A deviation from orthogonality is 9.77D-11 for 1238 1236. Error on total polarization charges = 0.00626 SCF Done: E(RHF) = -438.912289746 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0038 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 217490263 words. Actual scratch disk usage= 194119511 words. GetIJB would need an additional 46493831 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5434262687D-01 E2= -0.1693448568D+00 alpha-beta T2 = 0.3123418136D+00 E2= -0.9816156633D+00 beta-beta T2 = 0.5434262687D-01 E2= -0.1693448568D+00 ANorm= 0.1192068399D+01 E2 = -0.1320305377D+01 EUMP2 = -0.44023259512249D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.72D-03 Max=1.07D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.57D-03 Max=1.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.76D-04 Max=7.90D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-04 Max=2.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.47D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-05 Max=1.78D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.74D-06 Max=1.64D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.24D-06 Max=3.39D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.43D-07 Max=1.04D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.21D-07 Max=2.64D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.27D-08 Max=4.88D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.51D-08 Max=2.41D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.15D-09 Max=1.14D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.69D-09 Max=3.70D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.17D-10 Max=8.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.59D-10 Max=1.92D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.56D-11 Max=4.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.50685 -20.46758 -15.71791 -11.33259 -11.29662 Alpha occ. eigenvalues -- -11.24750 -11.22991 -11.22460 -11.22245 -1.37779 Alpha occ. eigenvalues -- -1.28026 -1.23733 -1.09119 -0.99222 -0.95140 Alpha occ. eigenvalues -- -0.86318 -0.79203 -0.74391 -0.71636 -0.69804 Alpha occ. eigenvalues -- -0.65617 -0.63843 -0.61117 -0.59645 -0.57978 Alpha occ. eigenvalues -- -0.57027 -0.53929 -0.52586 -0.51883 -0.49942 Alpha occ. eigenvalues -- -0.47783 -0.46306 -0.46189 -0.39503 -0.38196 Alpha occ. eigenvalues -- -0.37584 Alpha virt. eigenvalues -- 0.15346 0.20585 0.21749 0.23184 0.23791 Alpha virt. eigenvalues -- 0.27283 0.28935 0.29294 0.30435 0.31736 Alpha virt. eigenvalues -- 0.32269 0.33464 0.36151 0.37127 0.37503 Alpha virt. eigenvalues -- 0.39612 0.42426 0.44643 0.46367 0.47077 Alpha virt. eigenvalues -- 0.53583 0.58343 0.69845 0.70816 0.72176 Alpha virt. eigenvalues -- 0.74389 0.77388 0.81329 0.83634 0.83809 Alpha virt. eigenvalues -- 0.87037 0.88681 0.90644 0.92845 0.95157 Alpha virt. eigenvalues -- 0.95656 0.99615 1.01213 1.02871 1.04203 Alpha virt. eigenvalues -- 1.05086 1.08268 1.08891 1.09209 1.10418 Alpha virt. eigenvalues -- 1.13090 1.13393 1.14750 1.15797 1.16801 Alpha virt. eigenvalues -- 1.18475 1.19057 1.19199 1.20632 1.22545 Alpha virt. eigenvalues -- 1.24925 1.27085 1.29499 1.33270 1.34525 Alpha virt. eigenvalues -- 1.38493 1.43134 1.45140 1.46822 1.56212 Alpha virt. eigenvalues -- 1.61795 1.66291 1.69261 1.70400 1.77084 Alpha virt. eigenvalues -- 1.79151 1.80593 1.92332 1.94721 1.95313 Alpha virt. eigenvalues -- 1.99799 2.02480 2.04298 2.11500 2.13056 Alpha virt. eigenvalues -- 2.15257 2.17083 2.20001 2.21148 2.22429 Alpha virt. eigenvalues -- 2.26482 2.28154 2.29106 2.29813 2.33385 Alpha virt. eigenvalues -- 2.33999 2.38159 2.40661 2.41799 2.45234 Alpha virt. eigenvalues -- 2.48630 2.50039 2.56955 2.59659 2.60877 Alpha virt. eigenvalues -- 2.62904 2.65904 2.73596 2.74812 2.80382 Alpha virt. eigenvalues -- 2.83520 2.87667 2.94715 3.02039 3.06086 Alpha virt. eigenvalues -- 3.08947 3.15496 3.24968 3.31552 3.42534 Alpha virt. eigenvalues -- 3.53877 4.13514 4.32845 4.54561 4.64286 Alpha virt. eigenvalues -- 4.69774 4.78500 4.85162 4.96268 5.05006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158038 0.282654 -0.057101 0.003549 -0.001128 -0.002406 2 C 0.282654 5.393290 0.155483 -0.017904 -0.021251 -0.015917 3 N -0.057101 0.155483 7.022831 0.275900 0.289681 0.286490 4 H 0.003549 -0.017904 0.275900 0.255675 -0.008604 -0.008614 5 H -0.001128 -0.021251 0.289681 -0.008604 0.270395 -0.008435 6 H -0.002406 -0.015917 0.286490 -0.008614 -0.008435 0.262255 7 C -0.036790 0.298685 -0.043994 -0.002320 0.002602 -0.000810 8 O 0.006182 -0.142789 -0.008777 0.018432 0.000008 0.000305 9 O 0.010633 -0.098354 -0.000214 0.000122 -0.000079 0.000787 10 H -0.043833 0.397201 -0.026148 -0.001638 -0.002204 0.001877 11 C 0.347473 -0.047854 0.002385 -0.000035 -0.000032 -0.000025 12 C -0.046661 0.003128 -0.000040 0.000001 -0.000002 0.000000 13 H 0.003823 -0.000047 0.000000 0.000000 0.000000 0.000000 14 H -0.004444 -0.000075 0.000001 0.000000 0.000000 0.000000 15 H -0.002405 -0.000074 -0.000001 0.000000 0.000000 0.000000 16 H -0.045790 -0.002734 0.000005 -0.000002 0.000000 -0.000002 17 H -0.037191 -0.005717 0.000003 0.000001 0.000003 0.000000 18 C 0.311513 -0.051203 -0.002246 -0.000069 -0.000212 0.002765 19 H -0.030609 0.003670 -0.000052 0.000001 -0.000048 -0.000041 20 H -0.036432 -0.003386 0.000173 -0.000029 0.000023 0.000149 21 H -0.036269 -0.005510 -0.001151 0.000087 0.000103 0.001050 22 H 0.407282 -0.043157 -0.001159 -0.000158 0.002826 0.000021 7 8 9 10 11 12 1 C -0.036790 0.006182 0.010633 -0.043833 0.347473 -0.046661 2 C 0.298685 -0.142789 -0.098354 0.397201 -0.047854 0.003128 3 N -0.043994 -0.008777 -0.000214 -0.026148 0.002385 -0.000040 4 H -0.002320 0.018432 0.000122 -0.001638 -0.000035 0.000001 5 H 0.002602 0.000008 -0.000079 -0.002204 -0.000032 -0.000002 6 H -0.000810 0.000305 0.000787 0.001877 -0.000025 0.000000 7 C 4.070262 0.448484 0.529642 -0.028243 -0.001981 0.000042 8 O 0.448484 8.613284 -0.083057 0.002279 -0.000135 0.000000 9 O 0.529642 -0.083057 8.318719 0.001780 -0.005290 0.000082 10 H -0.028243 0.002279 0.001780 0.451913 -0.001288 -0.000134 11 C -0.001981 -0.000135 -0.005290 -0.001288 5.115180 0.328329 12 C 0.000042 0.000000 0.000082 -0.000134 0.328329 5.115089 13 H -0.000001 0.000000 0.000000 -0.000002 -0.034950 0.393444 14 H 0.000003 0.000000 0.000002 0.000000 -0.035451 0.390553 15 H -0.000002 0.000000 -0.000001 0.000008 -0.039081 0.387403 16 H 0.000005 -0.000038 0.000121 0.002683 0.399018 -0.039664 17 H 0.004361 -0.000026 0.006500 -0.000168 0.389525 -0.037021 18 C -0.001568 -0.000092 -0.003337 0.003919 -0.051896 -0.004265 19 H -0.000047 0.000001 0.000094 -0.000043 -0.004996 -0.000577 20 H 0.002273 0.000020 0.006259 -0.000029 -0.002036 -0.000092 21 H 0.000056 -0.000001 -0.000019 -0.000096 0.003957 0.000058 22 H 0.002937 -0.000098 -0.000098 -0.003736 -0.041977 -0.002781 13 14 15 16 17 18 1 C 0.003823 -0.004444 -0.002405 -0.045790 -0.037191 0.311513 2 C -0.000047 -0.000075 -0.000074 -0.002734 -0.005717 -0.051203 3 N 0.000000 0.000001 -0.000001 0.000005 0.000003 -0.002246 4 H 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000069 5 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.000212 6 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.002765 7 C -0.000001 0.000003 -0.000002 0.000005 0.004361 -0.001568 8 O 0.000000 0.000000 0.000000 -0.000038 -0.000026 -0.000092 9 O 0.000000 0.000002 -0.000001 0.000121 0.006500 -0.003337 10 H -0.000002 0.000000 0.000008 0.002683 -0.000168 0.003919 11 C -0.034950 -0.035451 -0.039081 0.399018 0.389525 -0.051896 12 C 0.393444 0.390553 0.387403 -0.039664 -0.037021 -0.004265 13 H 0.531938 -0.028743 -0.026668 -0.003246 -0.002438 0.000058 14 H -0.028743 0.540501 -0.027144 0.003768 -0.002386 0.000017 15 H -0.026668 -0.027144 0.545202 -0.002580 0.003650 -0.000081 16 H -0.003246 0.003768 -0.002580 0.550970 -0.026577 0.004261 17 H -0.002438 -0.002386 0.003650 -0.026577 0.522977 -0.002558 18 C 0.000058 0.000017 -0.000081 0.004261 -0.002558 5.193168 19 H 0.000072 -0.001572 0.000258 -0.000046 0.000154 0.392037 20 H -0.000024 0.000230 0.000039 -0.000043 0.001976 0.382566 21 H 0.000001 0.000044 -0.000040 -0.000077 -0.000089 0.389178 22 H -0.000084 0.000157 0.002663 -0.002963 0.003967 -0.049737 19 20 21 22 1 C -0.030609 -0.036432 -0.036269 0.407282 2 C 0.003670 -0.003386 -0.005510 -0.043157 3 N -0.000052 0.000173 -0.001151 -0.001159 4 H 0.000001 -0.000029 0.000087 -0.000158 5 H -0.000048 0.000023 0.000103 0.002826 6 H -0.000041 0.000149 0.001050 0.000021 7 C -0.000047 0.002273 0.000056 0.002937 8 O 0.000001 0.000020 -0.000001 -0.000098 9 O 0.000094 0.006259 -0.000019 -0.000098 10 H -0.000043 -0.000029 -0.000096 -0.003736 11 C -0.004996 -0.002036 0.003957 -0.041977 12 C -0.000577 -0.000092 0.000058 -0.002781 13 H 0.000072 -0.000024 0.000001 -0.000084 14 H -0.001572 0.000230 0.000044 0.000157 15 H 0.000258 0.000039 -0.000040 0.002663 16 H -0.000046 -0.000043 -0.000077 -0.002963 17 H 0.000154 0.001976 -0.000089 0.003967 18 C 0.392037 0.382566 0.389178 -0.049737 19 H 0.513058 -0.022396 -0.028958 -0.002630 20 H -0.022396 0.506651 -0.026089 0.003945 21 H -0.028958 -0.026089 0.551895 -0.002608 22 H -0.002630 0.003945 -0.002608 0.553328 Mulliken charges: 1 1 C -0.150087 2 C -0.078141 3 N -0.892069 4 H 0.485607 5 H 0.476352 6 H 0.480552 7 C 0.756402 8 O -0.853980 9 O -0.684291 10 H 0.245903 11 C -0.318840 12 C -0.486891 13 H 0.166867 14 H 0.164539 15 H 0.158851 16 H 0.162931 17 H 0.181052 18 C -0.512217 19 H 0.182670 20 H 0.186253 21 H 0.154478 22 H 0.174061 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023973 2 C 0.167761 3 N 0.550442 7 C 0.756402 8 O -0.853980 9 O -0.684291 11 C 0.025143 12 C 0.003366 18 C 0.011183 Electronic spatial extent (au): = 1439.1460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4947 Y= 12.5209 Z= -3.1790 Tot= 13.3826 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.3964 YY= -49.2752 ZZ= -57.6297 XY= 22.2600 XZ= -0.7980 YZ= 0.8288 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2960 YY= 8.8253 ZZ= 0.4707 XY= 22.2600 XZ= -0.7980 YZ= 0.8288 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1280 YYY= 44.9029 ZZZ= -7.7798 XYY= 12.9670 XXY= 47.9700 XXZ= 4.0237 XZZ= 3.3802 YZZ= 14.1968 YYZ= -11.7465 XYZ= -2.3847 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1289.8982 YYYY= -367.3092 ZZZZ= -254.9055 XXXY= 115.9744 XXXZ= 9.8342 YYYX= 66.6985 YYYZ= -13.8471 ZZZX= -7.7619 ZZZY= -3.8339 XXYY= -256.3559 XXZZ= -240.9185 YYZZ= -109.1375 XXYZ= -14.2437 YYXZ= -8.8157 ZZXY= 19.8728 N-N= 4.871212809793D+02 E-N=-2.002870192325D+03 KE= 4.372388798267D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010053219 -0.005135867 -0.010698967 2 6 -0.009277152 -0.021978166 -0.037973015 3 7 0.043827384 -0.013960009 0.023141929 4 1 -0.010106655 0.011119983 -0.052921577 5 1 -0.024779757 0.045709345 0.017973007 6 1 -0.028857032 -0.046969354 0.007872101 7 6 0.037194630 -0.050829234 0.101905378 8 8 -0.007993882 0.009080101 -0.026165180 9 8 -0.023639010 0.053570898 -0.044830390 10 1 0.015475674 0.011253962 0.000190178 11 6 -0.012397638 0.000824703 0.007585367 12 6 0.001264063 0.000525803 -0.010747318 13 1 0.012315000 0.000031479 0.006186995 14 1 -0.003259863 -0.011219327 0.006191471 15 1 -0.004882879 0.010401547 0.004507894 16 1 0.005457776 0.010223145 -0.001818495 17 1 0.008577577 -0.009357928 -0.001470121 18 6 0.005360255 0.011167546 -0.004339663 19 1 -0.003285737 -0.000517658 0.013300328 20 1 0.004206111 -0.011889683 -0.001416839 21 1 -0.010736581 0.000892333 -0.001206577 22 1 -0.004515505 0.007056380 0.004733495 ------------------------------------------------------------------- Cartesian Forces: Max 0.101905378 RMS 0.023652803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070291011 RMS 0.013460629 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00274 0.00284 Eigenvalues --- 0.00553 0.00760 0.02975 0.03198 0.03271 Eigenvalues --- 0.04680 0.04709 0.04824 0.04974 0.05027 Eigenvalues --- 0.05213 0.05282 0.05403 0.05467 0.05486 Eigenvalues --- 0.05846 0.08749 0.12512 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16943 0.17241 0.17873 Eigenvalues --- 0.19342 0.21984 0.25000 0.25000 0.27578 Eigenvalues --- 0.27870 0.28772 0.28837 0.30409 0.30744 Eigenvalues --- 0.31699 0.31743 0.31890 0.32050 0.32063 Eigenvalues --- 0.32103 0.32141 0.32154 0.32267 0.32283 Eigenvalues --- 0.32333 0.32341 0.32388 0.62867 1.02030 RFO step: Lambda=-5.19540737D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.04965281 RMS(Int)= 0.00259403 Iteration 2 RMS(Cart)= 0.00270510 RMS(Int)= 0.00067618 Iteration 3 RMS(Cart)= 0.00001287 RMS(Int)= 0.00067609 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93070 -0.01082 0.00000 -0.02772 -0.02772 2.90298 R2 2.92424 -0.01032 0.00000 -0.02619 -0.02619 2.89805 R3 2.90482 -0.00520 0.00000 -0.01286 -0.01286 2.89196 R4 2.11399 -0.00937 0.00000 -0.02133 -0.02133 2.09266 R5 2.87155 -0.02004 0.00000 -0.04725 -0.04725 2.82429 R6 2.86503 0.02032 0.00000 0.04745 0.04745 2.91249 R7 2.11316 -0.01633 0.00000 -0.03710 -0.03710 2.07606 R8 2.10657 -0.05420 0.00000 -0.12199 -0.12199 1.98458 R9 2.10729 -0.05475 0.00000 -0.12335 -0.12335 1.98393 R10 2.10140 -0.05562 0.00000 -0.12424 -0.12424 1.97716 R11 2.48741 -0.02764 0.00000 -0.03409 -0.03409 2.45333 R12 2.27837 0.07029 0.00000 0.05503 0.05503 2.33340 R13 2.90344 -0.00658 0.00000 -0.01623 -0.01623 2.88721 R14 2.11045 -0.01139 0.00000 -0.02579 -0.02579 2.08466 R15 2.10586 -0.01237 0.00000 -0.02781 -0.02781 2.07806 R16 2.10753 -0.01348 0.00000 -0.03039 -0.03039 2.07715 R17 2.10358 -0.01316 0.00000 -0.02948 -0.02948 2.07409 R18 2.10563 -0.01228 0.00000 -0.02760 -0.02760 2.07803 R19 2.10330 -0.01333 0.00000 -0.02985 -0.02985 2.07345 R20 2.10224 -0.01257 0.00000 -0.02812 -0.02812 2.07412 R21 2.10239 -0.01065 0.00000 -0.02382 -0.02382 2.07857 A1 1.92728 -0.00558 0.00000 -0.02829 -0.02831 1.89897 A2 1.99540 0.00011 0.00000 -0.00467 -0.00478 1.99062 A3 1.86849 0.00088 0.00000 0.00298 0.00304 1.87152 A4 1.96719 0.00299 0.00000 0.00696 0.00663 1.97382 A5 1.84756 0.00096 0.00000 0.00809 0.00795 1.85551 A6 1.84704 0.00099 0.00000 0.01846 0.01837 1.86542 A7 1.92241 0.00641 0.00000 0.01532 0.01545 1.93786 A8 2.07240 0.00119 0.00000 0.00716 0.00696 2.07935 A9 1.84360 0.00164 0.00000 0.02747 0.02731 1.87091 A10 1.89935 -0.00890 0.00000 -0.04013 -0.04019 1.85916 A11 1.88905 -0.00536 0.00000 -0.03981 -0.03975 1.84930 A12 1.82678 0.00455 0.00000 0.02767 0.02640 1.85318 A13 1.94693 -0.01175 0.00000 -0.04654 -0.04673 1.90019 A14 1.92672 0.00594 0.00000 0.02805 0.02833 1.95505 A15 1.99279 -0.00214 0.00000 -0.01315 -0.01348 1.97931 A16 1.83103 0.00579 0.00000 0.03234 0.03279 1.86382 A17 1.85687 0.00533 0.00000 0.01305 0.01227 1.86914 A18 1.90121 -0.00252 0.00000 -0.01036 -0.01027 1.89094 A19 1.83485 0.02312 0.00000 0.07288 0.06899 1.90383 A20 2.22536 -0.03127 0.00000 -0.07844 -0.08233 2.14303 A21 2.20305 0.00992 0.00000 0.03635 0.03246 2.23551 A22 2.01673 -0.00524 0.00000 -0.01629 -0.01625 2.00048 A23 1.89509 0.00024 0.00000 -0.00411 -0.00405 1.89104 A24 1.91812 -0.00061 0.00000 -0.00763 -0.00754 1.91057 A25 1.87323 0.00284 0.00000 0.01261 0.01250 1.88574 A26 1.89024 0.00409 0.00000 0.01882 0.01872 1.90895 A27 1.86422 -0.00102 0.00000 -0.00215 -0.00234 1.86187 A28 1.93637 -0.00343 0.00000 -0.01304 -0.01305 1.92332 A29 1.95593 0.00023 0.00000 0.00129 0.00130 1.95723 A30 1.94588 0.00014 0.00000 -0.00040 -0.00041 1.94547 A31 1.85419 0.00228 0.00000 0.01080 0.01081 1.86500 A32 1.87421 0.00151 0.00000 0.00523 0.00521 1.87941 A33 1.89300 -0.00053 0.00000 -0.00307 -0.00307 1.88993 A34 1.95148 -0.00336 0.00000 -0.01248 -0.01252 1.93896 A35 1.94911 -0.00188 0.00000 -0.00937 -0.00942 1.93968 A36 1.95420 0.00048 0.00000 0.00298 0.00299 1.95719 A37 1.88800 0.00223 0.00000 0.00687 0.00678 1.89478 A38 1.82108 0.00267 0.00000 0.01429 0.01431 1.83540 A39 1.89420 0.00028 0.00000 -0.00038 -0.00038 1.89382 D1 3.08338 0.00016 0.00000 -0.00243 -0.00239 3.08099 D2 -0.99402 -0.00542 0.00000 -0.03901 -0.03917 -1.03319 D3 1.04722 0.00237 0.00000 0.02161 0.02146 1.06868 D4 -0.95962 -0.00048 0.00000 -0.02137 -0.02115 -0.98077 D5 1.24617 -0.00607 0.00000 -0.05795 -0.05792 1.18824 D6 -2.99578 0.00173 0.00000 0.00267 0.00270 -2.99308 D7 1.07997 0.00139 0.00000 0.00078 0.00090 1.08087 D8 -2.99743 -0.00419 0.00000 -0.03580 -0.03588 -3.03331 D9 -0.95619 0.00360 0.00000 0.02482 0.02475 -0.93144 D10 -3.08389 0.00041 0.00000 0.00257 0.00260 -3.08129 D11 -0.97908 0.00075 0.00000 0.00485 0.00489 -0.97419 D12 1.05423 -0.00067 0.00000 -0.00432 -0.00433 1.04990 D13 0.94384 0.00251 0.00000 0.02708 0.02709 0.97093 D14 3.04864 0.00285 0.00000 0.02937 0.02939 3.07803 D15 -1.20124 0.00142 0.00000 0.02019 0.02017 -1.18107 D16 -1.06732 -0.00078 0.00000 -0.00343 -0.00345 -1.07077 D17 1.03748 -0.00044 0.00000 -0.00115 -0.00115 1.03633 D18 3.07079 -0.00186 0.00000 -0.01032 -0.01037 3.06042 D19 3.06187 0.00313 0.00000 0.02409 0.02411 3.08598 D20 -1.10298 0.00229 0.00000 0.01743 0.01751 -1.08547 D21 1.02532 0.00164 0.00000 0.01230 0.01236 1.03768 D22 -1.00150 -0.00193 0.00000 -0.01339 -0.01351 -1.01500 D23 1.11684 -0.00277 0.00000 -0.02005 -0.02011 1.09673 D24 -3.03805 -0.00342 0.00000 -0.02518 -0.02526 -3.06330 D25 1.00997 0.00133 0.00000 0.01087 0.01088 1.02085 D26 3.12831 0.00049 0.00000 0.00422 0.00428 3.13259 D27 -1.02658 -0.00016 0.00000 -0.00091 -0.00087 -1.02745 D28 -2.99728 -0.00360 0.00000 -0.03267 -0.03220 -3.02948 D29 -0.96870 0.00010 0.00000 -0.00357 -0.00353 -0.97223 D30 1.18006 -0.00017 0.00000 -0.00510 -0.00519 1.17487 D31 0.98604 -0.00312 0.00000 -0.02221 -0.02155 0.96450 D32 3.01462 0.00059 0.00000 0.00690 0.00713 3.02175 D33 -1.11980 0.00031 0.00000 0.00536 0.00546 -1.11434 D34 -0.98969 -0.00120 0.00000 -0.01397 -0.01411 -1.00380 D35 1.03889 0.00250 0.00000 0.01514 0.01457 1.05346 D36 -3.09554 0.00223 0.00000 0.01360 0.01291 -3.08263 D37 2.96124 -0.00279 0.00000 -0.03648 -0.03639 2.92485 D38 -0.38488 0.00886 0.00000 0.12780 0.12799 -0.25689 D39 -1.10521 -0.00111 0.00000 -0.04662 -0.04639 -1.15160 D40 1.83186 0.01055 0.00000 0.11766 0.11799 1.94985 D41 0.91114 -0.00901 0.00000 -0.09664 -0.09712 0.81402 D42 -2.43498 0.00264 0.00000 0.06764 0.06727 -2.36771 D43 3.10457 -0.00048 0.00000 -0.00636 -0.00634 3.09823 D44 -1.10918 0.00024 0.00000 -0.00060 -0.00059 -1.10977 D45 1.01648 -0.00017 0.00000 -0.00394 -0.00394 1.01254 D46 0.98795 0.00051 0.00000 0.00017 0.00026 0.98821 D47 3.05738 0.00124 0.00000 0.00593 0.00601 3.06339 D48 -1.10014 0.00082 0.00000 0.00258 0.00266 -1.09748 D49 -1.01886 -0.00179 0.00000 -0.01314 -0.01323 -1.03209 D50 1.05058 -0.00107 0.00000 -0.00738 -0.00748 1.04309 D51 -3.10695 -0.00148 0.00000 -0.01073 -0.01083 -3.11778 Item Value Threshold Converged? Maximum Force 0.070291 0.000450 NO RMS Force 0.013461 0.000300 NO Maximum Displacement 0.228420 0.001800 NO RMS Displacement 0.049541 0.001200 NO Predicted change in Energy=-2.927566D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020509 -0.006891 -0.018792 2 6 0 0.016853 -0.021857 1.517323 3 7 0 1.410562 -0.029997 2.056948 4 1 0 1.370539 -0.151256 3.099349 5 1 0 1.973927 -0.831608 1.679816 6 1 0 1.933689 0.856676 1.870343 7 6 0 -0.740754 1.084765 2.276787 8 8 0 -0.842639 0.748404 3.526554 9 8 0 -1.123579 2.126009 1.734622 10 1 0 -0.434335 -0.972894 1.831779 11 6 0 -1.427563 -0.086972 -0.517338 12 6 0 -1.574424 -0.164852 -2.036115 13 1 0 -2.634225 -0.263955 -2.310331 14 1 0 -1.199753 0.738254 -2.534777 15 1 0 -1.040207 -1.033250 -2.448082 16 1 0 -1.895403 -0.986280 -0.082232 17 1 0 -1.993413 0.777109 -0.139941 18 6 0 0.801914 1.158689 -0.629385 19 1 0 0.820476 1.091119 -1.724367 20 1 0 0.360215 2.122746 -0.346245 21 1 0 1.858310 1.155207 -0.323016 22 1 0 0.517069 -0.937957 -0.354724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536192 0.000000 3 N 2.498294 1.494552 0.000000 4 H 3.400915 2.086149 1.050194 0.000000 5 H 2.716850 2.124204 1.049852 1.685832 0.000000 6 H 2.823975 2.137920 1.046266 1.686274 1.699478 7 C 2.653472 1.541223 2.432937 2.581069 3.376145 8 O 3.726255 2.317119 2.800457 2.426942 3.720205 9 O 2.988755 2.441543 3.342772 3.642670 4.283112 10 H 2.136506 1.098602 2.084082 2.353591 2.417184 11 C 1.533582 2.496081 3.832120 4.573175 4.117293 12 C 2.576500 3.896091 5.067690 5.919964 5.181072 13 H 3.516369 4.662377 5.957194 6.731677 6.121975 14 H 2.893866 4.298536 5.337405 6.256277 5.504499 15 H 2.842531 4.226669 5.225713 6.112577 5.115194 16 H 2.152661 2.673091 4.052157 4.635311 4.254463 17 H 2.164536 2.725076 4.130954 4.761411 4.651804 18 C 1.530357 2.572618 2.999968 3.992837 3.266085 19 H 2.180495 3.520380 3.987912 5.011418 4.076248 20 H 2.181279 2.861836 3.393061 4.250172 3.929020 21 H 2.195572 2.857147 2.696186 3.695586 2.823498 22 H 1.107388 2.143365 2.727431 3.643889 2.504615 6 7 8 9 10 6 H 0.000000 7 C 2.714750 0.000000 8 O 3.234618 1.298244 0.000000 9 O 3.313082 1.234782 2.277662 0.000000 10 H 2.992716 2.127413 2.449866 3.176114 0.000000 11 C 4.229599 3.106736 4.170498 3.171910 2.699946 12 C 5.348905 4.567020 5.684438 4.435060 4.112583 13 H 6.292829 5.142560 6.189013 4.935141 4.743331 14 H 5.407177 4.845812 6.071851 4.489926 4.751916 15 H 5.573569 5.186526 6.237756 5.242411 4.322955 16 H 4.676643 3.344759 4.140143 3.685514 2.407975 17 H 4.412448 2.739412 3.842954 2.467818 3.062828 18 C 2.760574 3.291068 4.488287 3.198712 3.482713 19 H 3.770431 4.294964 5.518658 4.100604 4.298939 20 H 2.998669 3.028173 4.281851 2.555712 3.867569 21 H 2.214866 3.676829 4.720149 3.750732 3.798444 22 H 3.190367 3.549419 4.444878 4.055241 2.384782 11 12 13 14 15 11 C 0.000000 12 C 1.527847 0.000000 13 H 2.168451 1.099179 0.000000 14 H 2.191565 1.097562 1.764230 0.000000 15 H 2.184779 1.099645 1.775298 1.780785 0.000000 16 H 1.103153 2.143695 2.456020 3.077811 2.516111 17 H 1.099660 2.158314 2.490993 2.523221 3.084399 18 C 2.556324 3.062292 4.081243 2.795345 3.392000 19 H 2.810426 2.722167 3.756932 2.205131 2.915278 20 H 2.847503 3.439708 4.303562 3.023241 4.042178 21 H 3.518200 4.057206 5.113347 3.797036 4.207927 22 H 2.128900 2.792689 3.769528 3.241882 2.610812 16 17 18 19 20 16 H 0.000000 17 H 1.767053 0.000000 18 C 3.489382 2.863391 0.000000 19 H 3.793177 3.244530 1.097222 0.000000 20 H 3.850137 2.718982 1.097576 1.781941 0.000000 21 H 4.328315 3.874564 1.099930 1.744990 1.783524 22 H 2.428294 3.047968 2.133659 2.466805 3.064731 21 22 21 H 0.000000 22 H 2.486216 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809186 0.600073 -0.225981 2 6 0 0.672936 0.365809 -0.555103 3 7 0 1.475368 1.606017 -0.327786 4 1 0 2.456226 1.442690 -0.665645 5 1 0 1.099832 2.422677 -0.870214 6 1 0 1.538918 1.881106 0.679665 7 6 0 1.426350 -0.779066 0.149875 8 8 0 2.561675 -0.972299 -0.449407 9 8 0 0.986922 -1.351354 1.151910 10 1 0 0.737526 0.157402 -1.631820 11 6 0 -1.596644 -0.673141 -0.558712 12 6 0 -3.106918 -0.558054 -0.358357 13 1 0 -3.601894 -1.492375 -0.658754 14 1 0 -3.372556 -0.380496 0.691668 15 1 0 -3.532437 0.255082 -0.964132 16 1 0 -1.410714 -0.930316 -1.615233 17 1 0 -1.211621 -1.509746 0.042205 18 6 0 -1.059867 1.106379 1.196273 19 1 0 -2.125322 1.310465 1.360741 20 1 0 -0.725285 0.373735 1.941900 21 1 0 -0.550475 2.061374 1.392105 22 1 0 -1.178572 1.383504 -0.915980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3809499 1.0621682 0.9224318 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.0740106047 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.45D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004258 0.003621 0.000550 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7441875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1498 515. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 7.27D-13 for 1284 874. Error on total polarization charges = 0.00602 SCF Done: E(RHF) = -438.947802628 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 217549994 words. Actual scratch disk usage= 194235050 words. GetIJB would need an additional 46497673 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5381663896D-01 E2= -0.1690378123D+00 alpha-beta T2 = 0.3065316556D+00 E2= -0.9758091425D+00 beta-beta T2 = 0.5381663896D-01 E2= -0.1690378123D+00 ANorm= 0.1189186669D+01 E2 = -0.1313884767D+01 EUMP2 = -0.44026168739513D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=1.18D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.27D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.60D-04 Max=9.44D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=1.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.67D-05 Max=8.00D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.14D-05 Max=1.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.65D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.55D-06 Max=3.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-07 Max=1.63D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-07 Max=2.56D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.91D-08 Max=3.97D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.25D-08 Max=8.37D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.28D-09 Max=2.74D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.21D-10 Max=8.82D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.92D-10 Max=4.62D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.13D-11 Max=1.90D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.26D-11 Max=3.57D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005516503 -0.000342670 -0.003672914 2 6 -0.008599716 -0.005677894 -0.021647622 3 7 0.019184504 -0.008819004 0.013388672 4 1 -0.003059621 0.004669467 -0.015265264 5 1 -0.007534378 0.014620326 0.004779562 6 1 -0.008794004 -0.013555909 0.001288147 7 6 0.003645562 -0.023316903 0.055269961 8 8 0.004571386 0.008573486 -0.024362685 9 8 -0.006398812 0.018100118 -0.018396455 10 1 0.004203845 0.002691423 0.001522554 11 6 -0.006913632 0.000317829 0.001710289 12 6 -0.000522655 -0.000176933 -0.003959425 13 1 0.003068897 -0.000551554 0.001445173 14 1 -0.000605629 -0.002904714 0.001808821 15 1 -0.000784511 0.002788140 0.001290886 16 1 0.001523734 0.002857977 -0.000021070 17 1 0.003821925 -0.002507444 -0.000646358 18 6 0.001951681 0.005813718 -0.000954505 19 1 -0.001341994 -0.000709315 0.003446057 20 1 0.000848941 -0.004064795 -0.000101835 21 1 -0.002824749 0.000114219 0.000490085 22 1 -0.000957277 0.002080430 0.002587927 ------------------------------------------------------------------- Cartesian Forces: Max 0.055269961 RMS 0.010531931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026035773 RMS 0.004997728 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-2.93D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 5.0454D-01 1.1689D+00 Trust test= 9.94D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00274 0.00284 Eigenvalues --- 0.00549 0.00676 0.03149 0.03271 0.03363 Eigenvalues --- 0.04548 0.04658 0.04729 0.05069 0.05091 Eigenvalues --- 0.05295 0.05296 0.05456 0.05537 0.05609 Eigenvalues --- 0.06067 0.08598 0.12407 0.15817 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16668 0.16801 0.17783 Eigenvalues --- 0.18974 0.21979 0.23799 0.25077 0.27528 Eigenvalues --- 0.27934 0.28776 0.28853 0.29254 0.30790 Eigenvalues --- 0.31674 0.31720 0.31884 0.31963 0.32066 Eigenvalues --- 0.32126 0.32144 0.32217 0.32274 0.32304 Eigenvalues --- 0.32324 0.32345 0.32745 0.62047 0.98418 RFO step: Lambda=-1.08884195D-02 EMin= 2.29827589D-03 Quartic linear search produced a step of 0.38942. Iteration 1 RMS(Cart)= 0.08117196 RMS(Int)= 0.02247553 Iteration 2 RMS(Cart)= 0.02843758 RMS(Int)= 0.00627012 Iteration 3 RMS(Cart)= 0.00179804 RMS(Int)= 0.00599954 Iteration 4 RMS(Cart)= 0.00002209 RMS(Int)= 0.00599952 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00599952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90298 -0.00339 -0.01080 -0.01143 -0.02222 2.88076 R2 2.89805 -0.00013 -0.01020 0.00425 -0.00595 2.89210 R3 2.89196 -0.00097 -0.00501 -0.00222 -0.00723 2.88472 R4 2.09266 -0.00296 -0.00831 -0.00905 -0.01735 2.07531 R5 2.82429 0.00134 -0.01840 0.01433 -0.00407 2.82022 R6 2.91249 0.00769 0.01848 0.02566 0.04414 2.95663 R7 2.07606 -0.00362 -0.01445 -0.00914 -0.02359 2.05246 R8 1.98458 -0.01557 -0.04750 -0.04519 -0.09270 1.89188 R9 1.98393 -0.01693 -0.04804 -0.05076 -0.09880 1.88514 R10 1.97716 -0.01611 -0.04838 -0.04663 -0.09501 1.88215 R11 2.45333 -0.02604 -0.01327 -0.05325 -0.06653 2.38680 R12 2.33340 0.02533 0.02143 0.02925 0.05068 2.38408 R13 2.88721 -0.00065 -0.00632 -0.00010 -0.00642 2.88079 R14 2.08466 -0.00298 -0.01004 -0.00831 -0.01835 2.06630 R15 2.07806 -0.00416 -0.01083 -0.01287 -0.02369 2.05436 R16 2.07715 -0.00327 -0.01183 -0.00869 -0.02052 2.05663 R17 2.07409 -0.00342 -0.01148 -0.00942 -0.02090 2.05319 R18 2.07803 -0.00306 -0.01075 -0.00826 -0.01901 2.05902 R19 2.07345 -0.00342 -0.01162 -0.00933 -0.02095 2.05250 R20 2.07412 -0.00394 -0.01095 -0.01181 -0.02276 2.05136 R21 2.07857 -0.00258 -0.00928 -0.00680 -0.01607 2.06249 A1 1.89897 -0.00058 -0.01102 -0.00011 -0.01112 1.88785 A2 1.99062 -0.00107 -0.00186 -0.00885 -0.01068 1.97994 A3 1.87152 -0.00045 0.00118 -0.01615 -0.01486 1.85667 A4 1.97382 0.00088 0.00258 0.00785 0.01011 1.98393 A5 1.85551 0.00003 0.00309 0.00256 0.00528 1.86079 A6 1.86542 0.00124 0.00715 0.01437 0.02133 1.88675 A7 1.93786 0.00375 0.00602 0.01952 0.02600 1.96386 A8 2.07935 0.00178 0.00271 0.01675 0.01932 2.09868 A9 1.87091 0.00098 0.01063 0.02823 0.03877 1.90968 A10 1.85916 -0.00574 -0.01565 -0.03992 -0.05586 1.80330 A11 1.84930 -0.00260 -0.01548 -0.03214 -0.04814 1.80116 A12 1.85318 0.00127 0.01028 0.00109 0.00827 1.86144 A13 1.90019 -0.00449 -0.01820 -0.02267 -0.04133 1.85887 A14 1.95505 0.00291 0.01103 0.02096 0.03236 1.98741 A15 1.97931 -0.00214 -0.00525 -0.02039 -0.02614 1.95317 A16 1.86382 0.00273 0.01277 0.02649 0.03974 1.90355 A17 1.86914 0.00209 0.00478 0.00471 0.00805 1.87719 A18 1.89094 -0.00082 -0.00400 -0.00682 -0.01057 1.88037 A19 1.90383 0.00685 0.02686 0.01769 0.01098 1.91481 A20 2.14303 -0.01267 -0.03206 -0.05729 -0.12237 2.02067 A21 2.23551 0.00576 0.01264 0.01925 -0.00713 2.22838 A22 2.00048 -0.00100 -0.00633 -0.00329 -0.00956 1.99091 A23 1.89104 -0.00023 -0.00158 -0.00550 -0.00704 1.88400 A24 1.91057 -0.00096 -0.00294 -0.00991 -0.01275 1.89783 A25 1.88574 0.00064 0.00487 0.00285 0.00757 1.89331 A26 1.90895 0.00164 0.00729 0.01303 0.02020 1.92915 A27 1.86187 -0.00003 -0.00091 0.00326 0.00206 1.86393 A28 1.92332 -0.00059 -0.00508 0.00047 -0.00462 1.91870 A29 1.95723 -0.00025 0.00051 -0.00244 -0.00194 1.95529 A30 1.94547 -0.00032 -0.00016 -0.00431 -0.00449 1.94098 A31 1.86500 0.00087 0.00421 0.00753 0.01175 1.87675 A32 1.87941 0.00042 0.00203 0.00200 0.00401 1.88343 A33 1.88993 -0.00004 -0.00120 -0.00264 -0.00386 1.88607 A34 1.93896 -0.00151 -0.00487 -0.00765 -0.01260 1.92636 A35 1.93968 -0.00158 -0.00367 -0.01257 -0.01636 1.92332 A36 1.95719 -0.00018 0.00116 -0.00155 -0.00040 1.95680 A37 1.89478 0.00138 0.00264 0.00812 0.01058 1.90536 A38 1.83540 0.00152 0.00557 0.01275 0.01835 1.85375 A39 1.89382 0.00063 -0.00015 0.00277 0.00257 1.89639 D1 3.08099 0.00003 -0.00093 -0.04083 -0.04162 3.03937 D2 -1.03319 -0.00312 -0.01525 -0.06520 -0.08063 -1.11382 D3 1.06868 0.00061 0.00836 -0.02886 -0.02063 1.04805 D4 -0.98077 -0.00009 -0.00823 -0.03722 -0.04520 -1.02597 D5 1.18824 -0.00324 -0.02256 -0.06159 -0.08422 1.10402 D6 -2.99308 0.00048 0.00105 -0.02525 -0.02421 -3.01729 D7 1.08087 0.00051 0.00035 -0.03542 -0.03488 1.04599 D8 -3.03331 -0.00263 -0.01397 -0.05980 -0.07390 -3.10720 D9 -0.93144 0.00109 0.00964 -0.02345 -0.01389 -0.94533 D10 -3.08129 0.00057 0.00101 0.03863 0.03964 -3.04165 D11 -0.97419 0.00056 0.00191 0.03610 0.03801 -0.93618 D12 1.04990 -0.00012 -0.00169 0.03158 0.02987 1.07977 D13 0.97093 0.00179 0.01055 0.04449 0.05507 1.02600 D14 3.07803 0.00179 0.01144 0.04197 0.05345 3.13147 D15 -1.18107 0.00110 0.00785 0.03744 0.04530 -1.13577 D16 -1.07077 -0.00021 -0.00134 0.02113 0.01977 -1.05099 D17 1.03633 -0.00022 -0.00045 0.01860 0.01815 1.05448 D18 3.06042 -0.00090 -0.00404 0.01408 0.01000 3.07042 D19 3.08598 0.00053 0.00939 -0.00815 0.00118 3.08716 D20 -1.08547 0.00018 0.00682 -0.01163 -0.00477 -1.09024 D21 1.03768 -0.00026 0.00481 -0.01815 -0.01331 1.02437 D22 -1.01500 -0.00042 -0.00526 -0.00906 -0.01450 -1.02950 D23 1.09673 -0.00077 -0.00783 -0.01254 -0.02045 1.07628 D24 -3.06330 -0.00121 -0.00983 -0.01906 -0.02899 -3.09229 D25 1.02085 0.00089 0.00424 0.00745 0.01175 1.03260 D26 3.13259 0.00054 0.00167 0.00397 0.00579 3.13838 D27 -1.02745 0.00009 -0.00034 -0.00255 -0.00274 -1.03019 D28 -3.02948 -0.00202 -0.01254 -0.05067 -0.06247 -3.09195 D29 -0.97223 0.00023 -0.00137 -0.01985 -0.02107 -0.99330 D30 1.17487 -0.00022 -0.00202 -0.02817 -0.03044 1.14443 D31 0.96450 -0.00265 -0.00839 -0.05590 -0.06294 0.90155 D32 3.02175 -0.00040 0.00278 -0.02508 -0.02154 3.00020 D33 -1.11434 -0.00085 0.00213 -0.03340 -0.03091 -1.14525 D34 -1.00380 -0.00044 -0.00549 -0.02559 -0.03159 -1.03539 D35 1.05346 0.00181 0.00567 0.00524 0.00981 1.06326 D36 -3.08263 0.00136 0.00503 -0.00308 0.00044 -3.08219 D37 2.92485 0.00326 -0.01417 0.37141 0.35123 -3.00711 D38 -0.25689 0.00184 0.04984 -0.12959 -0.07327 -0.33016 D39 -1.15160 0.00461 -0.01807 0.37512 0.35093 -0.80067 D40 1.94985 0.00320 0.04595 -0.12588 -0.07357 1.87628 D41 0.81402 -0.00028 -0.03782 0.32175 0.27734 1.09136 D42 -2.36771 -0.00170 0.02620 -0.17924 -0.14716 -2.51487 D43 3.09823 -0.00037 -0.00247 -0.01772 -0.02016 3.07807 D44 -1.10977 0.00017 -0.00023 -0.00950 -0.00972 -1.11950 D45 1.01254 -0.00030 -0.00153 -0.01776 -0.01927 0.99327 D46 0.98821 0.00011 0.00010 -0.01061 -0.01041 0.97780 D47 3.06339 0.00066 0.00234 -0.00240 0.00003 3.06342 D48 -1.09748 0.00019 0.00104 -0.01065 -0.00952 -1.10700 D49 -1.03209 -0.00107 -0.00515 -0.02296 -0.02822 -1.06031 D50 1.04309 -0.00053 -0.00291 -0.01475 -0.01779 1.02531 D51 -3.11778 -0.00100 -0.00422 -0.02300 -0.02733 3.13807 Item Value Threshold Converged? Maximum Force 0.026036 0.000450 NO RMS Force 0.004998 0.000300 NO Maximum Displacement 0.656988 0.001800 NO RMS Displacement 0.101052 0.001200 NO Predicted change in Energy=-9.832824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005324 0.006679 -0.041996 2 6 0 -0.016520 -0.051166 1.481183 3 7 0 1.353633 -0.090408 2.071427 4 1 0 1.234356 -0.174408 3.061880 5 1 0 1.912237 -0.849690 1.744929 6 1 0 1.856485 0.752011 1.899779 7 6 0 -0.730743 1.072871 2.302362 8 8 0 -0.494976 0.916356 3.533291 9 8 0 -0.934877 2.155661 1.687930 10 1 0 -0.451198 -0.993894 1.800509 11 6 0 -1.435957 -0.105068 -0.544437 12 6 0 -1.560189 -0.200204 -2.060835 13 1 0 -2.602702 -0.341279 -2.339587 14 1 0 -1.208075 0.700585 -2.555894 15 1 0 -0.991895 -1.044134 -2.450735 16 1 0 -1.877799 -1.002828 -0.103512 17 1 0 -2.003771 0.741999 -0.167745 18 6 0 0.754356 1.217282 -0.593071 19 1 0 0.786464 1.180280 -1.678102 20 1 0 0.264361 2.134644 -0.282054 21 1 0 1.792782 1.245321 -0.258271 22 1 0 0.526469 -0.899400 -0.378872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524433 0.000000 3 N 2.508768 1.492396 0.000000 4 H 3.343256 2.019526 1.001140 0.000000 5 H 2.750051 2.104116 0.997571 1.627848 0.000000 6 H 2.784386 2.080495 0.995988 1.611142 1.610135 7 C 2.678540 1.564580 2.398161 2.448304 3.315467 8 O 3.722968 2.318656 2.562806 2.098233 3.480206 9 O 2.914575 2.399210 3.229423 3.467353 4.140222 10 H 2.145782 1.086117 2.036443 2.259139 2.368483 11 C 1.530433 2.474034 3.824235 4.487862 4.123840 12 C 2.563073 3.866655 5.057470 5.835440 5.192630 13 H 3.493108 4.622855 5.930647 6.627723 6.109536 14 H 2.876374 4.275854 5.347908 6.187930 5.535050 15 H 2.810814 4.171009 5.182764 6.008456 5.106406 16 H 2.137531 2.623219 4.000628 4.515694 4.219545 17 H 2.143122 2.701341 4.120553 4.664306 4.639711 18 C 1.526530 2.550635 3.027992 3.940288 3.328559 19 H 2.159713 3.484583 3.999411 4.950072 4.135853 20 H 2.157073 2.822351 3.417051 4.177859 3.966157 21 H 2.185409 2.824916 2.721124 3.653885 2.901060 22 H 1.098206 2.115217 2.709729 3.586850 2.536406 6 7 8 9 10 6 H 0.000000 7 C 2.637949 0.000000 8 O 2.867880 1.263040 0.000000 9 O 3.131583 1.261598 2.265999 0.000000 10 H 2.895417 2.145115 2.579439 3.188466 0.000000 11 C 4.189146 3.160559 4.307740 3.216432 2.694167 12 C 5.316656 4.620194 5.803071 4.471505 4.095092 13 H 6.249148 5.201129 6.365129 5.023668 4.711186 14 H 5.408067 4.895824 6.134594 4.494655 4.735226 15 H 5.501488 5.209783 6.316567 5.231681 4.285785 16 H 4.586666 3.378238 4.338410 3.751588 2.379194 17 H 4.379079 2.798482 4.000567 2.566029 3.049234 18 C 2.765044 3.257285 4.321835 2.989486 3.474461 19 H 3.758934 4.261167 5.373115 3.904427 4.284807 20 H 3.034291 2.965940 4.076479 2.306394 3.825812 21 H 2.214631 3.599272 4.440495 3.472253 3.779961 22 H 3.112612 3.558012 4.432307 3.967442 2.390494 11 12 13 14 15 11 C 0.000000 12 C 1.524450 0.000000 13 H 2.153986 1.088319 0.000000 14 H 2.178753 1.086503 1.754211 0.000000 15 H 2.170946 1.089586 1.760982 1.761204 0.000000 16 H 1.093441 2.139204 2.441959 3.060119 2.509181 17 H 1.087121 2.160626 2.499822 2.517559 3.070213 18 C 2.558992 3.085565 4.092587 2.823257 3.407977 19 H 2.806505 2.749364 3.773480 2.231325 2.950854 20 H 2.824222 3.456090 4.310880 3.065116 4.047960 21 H 3.511437 4.072001 5.115609 3.818501 4.219351 22 H 2.123556 2.769840 3.734650 3.210611 2.572740 16 17 18 19 20 16 H 0.000000 17 H 1.750547 0.000000 18 C 3.478045 2.830912 0.000000 19 H 3.787293 3.202918 1.086136 0.000000 20 H 3.803216 2.664010 1.085532 1.769845 0.000000 21 H 4.307120 3.830841 1.091424 1.741500 1.768482 22 H 2.422194 3.023389 2.139663 2.465900 3.046883 21 22 21 H 0.000000 22 H 2.493576 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823413 0.597472 -0.148581 2 6 0 0.615312 0.354550 -0.590120 3 7 0 1.504763 1.518752 -0.305942 4 1 0 2.406776 1.283317 -0.670939 5 1 0 1.197760 2.372182 -0.721338 6 1 0 1.608390 1.677286 0.671873 7 6 0 1.419669 -0.860942 -0.021349 8 8 0 2.624960 -0.784697 -0.391123 9 8 0 0.970380 -1.365962 1.043885 10 1 0 0.651907 0.272906 -1.672546 11 6 0 -1.672375 -0.587084 -0.615823 12 6 0 -3.166500 -0.418743 -0.364430 13 1 0 -3.710139 -1.265912 -0.778195 14 1 0 -3.398137 -0.367537 0.695859 15 1 0 -3.546277 0.486433 -0.837317 16 1 0 -1.513683 -0.712215 -1.690426 17 1 0 -1.304548 -1.490910 -0.136620 18 6 0 -0.958666 0.898327 1.341884 19 1 0 -1.993010 1.116638 1.591210 20 1 0 -0.622502 0.048567 1.927787 21 1 0 -0.382020 1.776459 1.637806 22 1 0 -1.174748 1.475322 -0.707150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5871527 1.0352335 0.9353712 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6365807271 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.61D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 -0.041585 -0.007165 0.006880 Ang= -4.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1221. Iteration 1 A*A^-1 deviation from orthogonality is 9.06D-15 for 1311 771. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 50. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-11 for 1198 1178. Error on total polarization charges = 0.00600 SCF Done: E(RHF) = -438.942229233 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0017 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 217809058 words. Actual scratch disk usage= 194607266 words. GetIJB would need an additional 46501627 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5359059664D-01 E2= -0.1691316429D+00 alpha-beta T2 = 0.3036902507D+00 E2= -0.9729294796D+00 beta-beta T2 = 0.5359059664D-01 E2= -0.1691316429D+00 ANorm= 0.1187801096D+01 E2 = -0.1311192765D+01 EUMP2 = -0.44025342199882D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=1.09D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.56D-04 Max=8.88D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.71D-04 Max=1.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.82D-05 Max=9.19D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.26D-05 Max=1.73D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.99D-06 Max=1.28D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.09D-06 Max=4.41D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.99D-07 Max=1.37D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.42D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.84D-08 Max=4.56D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.56D-08 Max=2.42D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.54D-09 Max=1.29D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-09 Max=3.51D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.87D-10 Max=6.27D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.46D-10 Max=1.41D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.64D-11 Max=3.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002721981 0.000831845 0.002670253 2 6 -0.021769118 -0.010113182 -0.004716719 3 7 -0.014804972 -0.001244693 -0.008676793 4 1 -0.004345470 0.000456860 0.025503217 5 1 0.013171891 -0.020805718 -0.010493197 6 1 0.013066405 0.023495578 -0.004781952 7 6 0.063352788 0.026421301 -0.010550547 8 8 -0.021876224 -0.007351067 0.015967515 9 8 -0.027491387 -0.004374433 0.000917884 10 1 -0.002552946 -0.007885726 -0.001192256 11 6 0.001882597 -0.001243031 -0.001382182 12 6 -0.000524030 -0.000000371 0.002582584 13 1 -0.003656654 -0.000812613 -0.001527586 14 1 0.001229828 0.003626646 -0.001724320 15 1 0.002137597 -0.002781033 -0.000919121 16 1 -0.001578944 -0.002268500 0.001577197 17 1 -0.001865902 0.004515938 0.000793839 18 6 -0.001444641 -0.000216151 -0.000269272 19 1 0.000597861 -0.000566882 -0.004512080 20 1 -0.001156630 0.002047467 0.000809442 21 1 0.002968652 -0.000170359 0.001244741 22 1 0.001937319 -0.001561877 -0.001320649 ------------------------------------------------------------------- Cartesian Forces: Max 0.063352788 RMS 0.012086312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027304237 RMS 0.007059472 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.27D-03 DEPred=-9.83D-03 R=-8.41D-01 Trust test=-8.41D-01 RLast= 6.95D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65016. Iteration 1 RMS(Cart)= 0.06227535 RMS(Int)= 0.00666175 Iteration 2 RMS(Cart)= 0.00787310 RMS(Int)= 0.00130715 Iteration 3 RMS(Cart)= 0.00010671 RMS(Int)= 0.00130311 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00130311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88076 0.00206 0.01445 0.00000 0.01445 2.89521 R2 2.89210 0.00237 0.00387 0.00000 0.00387 2.89597 R3 2.88472 0.00234 0.00470 0.00000 0.00470 2.88943 R4 2.07531 0.00261 0.01128 0.00000 0.01128 2.08659 R5 2.82022 0.00709 0.00265 0.00000 0.00265 2.82287 R6 2.95663 0.00749 -0.02870 0.00000 -0.02870 2.92793 R7 2.05246 0.00751 0.01534 0.00000 0.01534 2.06780 R8 1.89188 0.02570 0.06027 0.00000 0.06027 1.95215 R9 1.88514 0.02665 0.06423 0.00000 0.06423 1.94937 R10 1.88215 0.02730 0.06177 0.00000 0.06177 1.94392 R11 2.38680 0.01239 0.04325 0.00000 0.04325 2.43005 R12 2.38408 0.00024 -0.03295 0.00000 -0.03295 2.35113 R13 2.88079 0.00163 0.00417 0.00000 0.00417 2.88497 R14 2.06630 0.00314 0.01193 0.00000 0.01193 2.07824 R15 2.05436 0.00476 0.01541 0.00000 0.01541 2.06977 R16 2.05663 0.00400 0.01334 0.00000 0.01334 2.06997 R17 2.05319 0.00418 0.01359 0.00000 0.01359 2.06678 R18 2.05902 0.00360 0.01236 0.00000 0.01236 2.07138 R19 2.05250 0.00454 0.01362 0.00000 0.01362 2.06612 R20 2.05136 0.00249 0.01480 0.00000 0.01480 2.06616 R21 2.06249 0.00319 0.01045 0.00000 0.01045 2.07294 A1 1.88785 -0.00113 0.00723 0.00000 0.00723 1.89507 A2 1.97994 0.00272 0.00695 0.00000 0.00693 1.98687 A3 1.85667 -0.00061 0.00966 0.00000 0.00964 1.86631 A4 1.98393 -0.00128 -0.00658 0.00000 -0.00653 1.97740 A5 1.86079 0.00127 -0.00343 0.00000 -0.00336 1.85743 A6 1.88675 -0.00100 -0.01387 0.00000 -0.01383 1.87291 A7 1.96386 -0.00245 -0.01690 0.00000 -0.01701 1.94685 A8 2.09868 0.00223 -0.01256 0.00000 -0.01256 2.08612 A9 1.90968 -0.00130 -0.02521 0.00000 -0.02520 1.88448 A10 1.80330 -0.00057 0.03632 0.00000 0.03640 1.83970 A11 1.80116 0.00177 0.03130 0.00000 0.03144 1.83259 A12 1.86144 0.00047 -0.00537 0.00000 -0.00478 1.85666 A13 1.85887 -0.00097 0.02687 0.00000 0.02697 1.88583 A14 1.98741 -0.00259 -0.02104 0.00000 -0.02111 1.96630 A15 1.95317 -0.00045 0.01700 0.00000 0.01709 1.97026 A16 1.90355 0.00252 -0.02584 0.00000 -0.02591 1.87765 A17 1.87719 0.00007 -0.00523 0.00000 -0.00498 1.87221 A18 1.88037 0.00161 0.00687 0.00000 0.00682 1.88719 A19 1.91481 0.01460 -0.00714 0.00000 0.00069 1.91550 A20 2.02067 0.01809 0.07956 0.00000 0.08735 2.10802 A21 2.22838 -0.00925 0.00464 0.00000 0.01264 2.24102 A22 1.99091 0.00023 0.00622 0.00000 0.00621 1.99713 A23 1.88400 0.00002 0.00458 0.00000 0.00457 1.88857 A24 1.89783 -0.00016 0.00829 0.00000 0.00827 1.90610 A25 1.89331 0.00001 -0.00492 0.00000 -0.00490 1.88841 A26 1.92915 -0.00032 -0.01313 0.00000 -0.01312 1.91604 A27 1.86393 0.00024 -0.00134 0.00000 -0.00129 1.86264 A28 1.91870 0.00094 0.00300 0.00000 0.00300 1.92171 A29 1.95529 -0.00030 0.00126 0.00000 0.00126 1.95655 A30 1.94098 -0.00071 0.00292 0.00000 0.00293 1.94390 A31 1.87675 -0.00017 -0.00764 0.00000 -0.00764 1.86911 A32 1.88343 -0.00011 -0.00261 0.00000 -0.00261 1.88082 A33 1.88607 0.00036 0.00251 0.00000 0.00252 1.88858 A34 1.92636 -0.00003 0.00819 0.00000 0.00821 1.93457 A35 1.92332 0.00003 0.01064 0.00000 0.01066 1.93398 A36 1.95680 -0.00056 0.00026 0.00000 0.00026 1.95706 A37 1.90536 0.00028 -0.00688 0.00000 -0.00685 1.89851 A38 1.85375 0.00011 -0.01193 0.00000 -0.01194 1.84181 A39 1.89639 0.00020 -0.00167 0.00000 -0.00166 1.89473 D1 3.03937 0.00120 0.02706 0.00000 0.02703 3.06640 D2 -1.11382 -0.00004 0.05243 0.00000 0.05246 -1.06136 D3 1.04805 0.00123 0.01341 0.00000 0.01342 1.06147 D4 -1.02597 0.00064 0.02939 0.00000 0.02935 -0.99662 D5 1.10402 -0.00060 0.05476 0.00000 0.05478 1.15880 D6 -3.01729 0.00067 0.01574 0.00000 0.01574 -3.00155 D7 1.04599 0.00057 0.02268 0.00000 0.02264 1.06863 D8 -3.10720 -0.00067 0.04804 0.00000 0.04807 -3.05913 D9 -0.94533 0.00060 0.00903 0.00000 0.00903 -0.93630 D10 -3.04165 0.00092 -0.02577 0.00000 -0.02577 -3.06742 D11 -0.93618 0.00108 -0.02471 0.00000 -0.02471 -0.96089 D12 1.07977 0.00129 -0.01942 0.00000 -0.01941 1.06035 D13 1.02600 -0.00083 -0.03581 0.00000 -0.03581 0.99019 D14 3.13147 -0.00066 -0.03475 0.00000 -0.03476 3.09672 D15 -1.13577 -0.00045 -0.02945 0.00000 -0.02946 -1.16523 D16 -1.05099 0.00031 -0.01286 0.00000 -0.01286 -1.06385 D17 1.05448 0.00048 -0.01180 0.00000 -0.01180 1.04268 D18 3.07042 0.00068 -0.00650 0.00000 -0.00650 3.06392 D19 3.08716 -0.00015 -0.00077 0.00000 -0.00075 3.08640 D20 -1.09024 0.00020 0.00310 0.00000 0.00310 -1.08714 D21 1.02437 0.00010 0.00865 0.00000 0.00865 1.03302 D22 -1.02950 -0.00050 0.00943 0.00000 0.00946 -1.02005 D23 1.07628 -0.00015 0.01330 0.00000 0.01331 1.08959 D24 -3.09229 -0.00025 0.01885 0.00000 0.01886 -3.07343 D25 1.03260 -0.00036 -0.00764 0.00000 -0.00765 1.02495 D26 3.13838 -0.00001 -0.00377 0.00000 -0.00380 3.13458 D27 -1.03019 -0.00011 0.00178 0.00000 0.00176 -1.02844 D28 -3.09195 -0.00012 0.04062 0.00000 0.04049 -3.05146 D29 -0.99330 0.00080 0.01370 0.00000 0.01367 -0.97963 D30 1.14443 0.00063 0.01979 0.00000 0.01983 1.16426 D31 0.90155 -0.00087 0.04092 0.00000 0.04068 0.94224 D32 3.00020 0.00005 0.01401 0.00000 0.01386 3.01406 D33 -1.14525 -0.00013 0.02010 0.00000 0.02003 -1.12522 D34 -1.03539 -0.00180 0.02054 0.00000 0.02064 -1.01474 D35 1.06326 -0.00088 -0.00638 0.00000 -0.00618 1.05708 D36 -3.08219 -0.00105 -0.00029 0.00000 -0.00001 -3.08221 D37 -3.00711 -0.01809 -0.22835 0.00000 -0.22787 3.04820 D38 -0.33016 0.02070 0.04764 0.00000 0.04708 -0.28308 D39 -0.80067 -0.02034 -0.22816 0.00000 -0.22765 -1.02833 D40 1.87628 0.01846 0.04783 0.00000 0.04730 1.92358 D41 1.09136 -0.01845 -0.18031 0.00000 -0.17975 0.91161 D42 -2.51487 0.02035 0.09568 0.00000 0.09521 -2.41966 D43 3.07807 -0.00005 0.01311 0.00000 0.01310 3.09117 D44 -1.11950 0.00017 0.00632 0.00000 0.00632 -1.11318 D45 0.99327 -0.00008 0.01253 0.00000 0.01253 1.00579 D46 0.97780 -0.00023 0.00677 0.00000 0.00675 0.98455 D47 3.06342 -0.00001 -0.00002 0.00000 -0.00003 3.06339 D48 -1.10700 -0.00026 0.00619 0.00000 0.00617 -1.10083 D49 -1.06031 -0.00034 0.01835 0.00000 0.01837 -1.04194 D50 1.02531 -0.00012 0.01156 0.00000 0.01158 1.03689 D51 3.13807 -0.00037 0.01777 0.00000 0.01779 -3.12732 Item Value Threshold Converged? Maximum Force 0.027304 0.000450 NO RMS Force 0.007059 0.000300 NO Maximum Displacement 0.429165 0.001800 NO RMS Displacement 0.065927 0.001200 NO Predicted change in Energy=-4.023639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015617 -0.002864 -0.028062 2 6 0 0.005467 -0.033143 1.503683 3 7 0 1.391193 -0.051969 2.061213 4 1 0 1.322363 -0.160309 3.086241 5 1 0 1.953538 -0.838556 1.701812 6 1 0 1.907141 0.819353 1.880185 7 6 0 -0.737292 1.080075 2.284501 8 8 0 -0.722080 0.812828 3.542262 9 8 0 -1.063481 2.141810 1.723912 10 1 0 -0.439856 -0.981388 1.819701 11 6 0 -1.430210 -0.093990 -0.527836 12 6 0 -1.569374 -0.177662 -2.045834 13 1 0 -2.623333 -0.291539 -2.321622 14 1 0 -1.202698 0.724827 -2.543053 15 1 0 -1.023068 -1.037551 -2.450349 16 1 0 -1.888828 -0.992965 -0.090830 17 1 0 -1.996759 0.764029 -0.150410 18 6 0 0.785902 1.179028 -0.617715 19 1 0 0.809309 1.122425 -1.709342 20 1 0 0.327004 2.127036 -0.324227 21 1 0 1.836253 1.186874 -0.301473 22 1 0 0.520959 -0.925137 -0.364582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532078 0.000000 3 N 2.501938 1.493798 0.000000 4 H 3.381014 2.062735 1.033033 0.000000 5 H 2.728806 2.117293 1.031563 1.665847 0.000000 6 H 2.809859 2.117751 1.028677 1.660203 1.668123 7 C 2.662251 1.549394 2.421121 2.534466 3.355777 8 O 3.735875 2.323961 2.721635 2.309697 3.643248 9 O 2.972119 2.433428 3.309360 3.584403 4.240929 10 H 2.139905 1.094234 2.067580 2.320283 2.400549 11 C 1.532480 2.488361 3.829524 4.543414 4.120129 12 C 2.571800 3.885882 5.064444 5.890725 5.185802 13 H 3.508249 4.648690 5.948366 6.695575 6.118415 14 H 2.887733 4.290717 5.341437 6.232844 5.515874 15 H 2.831416 4.207266 5.210971 6.076547 5.112751 16 H 2.147360 2.655576 4.034266 4.593348 4.242780 17 H 2.157024 2.716692 4.127390 4.727249 4.647995 18 C 1.529018 2.564911 3.009716 3.975035 3.288499 19 H 2.173228 3.507852 3.991851 4.990616 4.097643 20 H 2.172820 2.847984 3.401601 4.225397 3.942738 21 H 2.192018 2.845840 2.704644 3.681792 2.851188 22 H 1.104176 2.133495 2.721069 3.624278 2.515902 6 7 8 9 10 6 H 0.000000 7 C 2.687838 0.000000 8 O 3.110521 1.285929 0.000000 9 O 3.255443 1.244163 2.277969 0.000000 10 H 2.958838 2.134042 2.503213 3.186291 0.000000 11 C 4.215528 3.125349 4.229593 3.194317 2.698000 12 C 5.337960 4.585419 5.738100 4.454982 4.106598 13 H 6.278094 5.162833 6.262549 4.971988 4.732232 14 H 5.407871 4.862929 6.104899 4.498245 4.746232 15 H 5.548670 5.194691 6.279003 5.247325 4.310060 16 H 4.645297 3.356446 4.221557 3.715010 2.397870 17 H 4.400774 2.759517 3.906790 2.506466 3.058065 18 C 2.761530 3.279142 4.439990 3.135344 3.480068 19 H 3.765872 4.283054 5.479082 4.041499 4.294250 20 H 3.011030 3.005714 4.216332 2.475589 3.853155 21 H 2.213533 3.649904 4.632415 3.663679 3.792283 22 H 3.162867 3.552705 4.452987 4.034653 2.386927 11 12 13 14 15 11 C 0.000000 12 C 1.526658 0.000000 13 H 2.163386 1.095380 0.000000 14 H 2.187081 1.093693 1.760749 0.000000 15 H 2.179938 1.096126 1.770298 1.773934 0.000000 16 H 1.099755 2.142151 2.451108 3.071642 2.513734 17 H 1.095274 2.159183 2.494189 2.521271 3.079527 18 C 2.557304 3.070416 4.085187 2.804951 3.397667 19 H 2.809104 2.731590 3.762607 2.213895 2.927830 20 H 2.839404 3.445550 4.306226 3.037987 4.044465 21 H 3.515912 4.062395 5.114159 3.804391 4.212060 22 H 2.127091 2.784747 3.757396 3.230961 2.597514 16 17 18 19 20 16 H 0.000000 17 H 1.761314 0.000000 18 C 3.485591 2.851982 0.000000 19 H 3.791358 3.229974 1.093344 0.000000 20 H 3.833901 2.699607 1.093362 1.777752 0.000000 21 H 4.321146 3.859223 1.096954 1.743807 1.778273 22 H 2.426234 3.039417 2.135833 2.466583 3.058596 21 22 21 H 0.000000 22 H 2.488890 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817270 0.600016 -0.200855 2 6 0 0.650620 0.361073 -0.568913 3 7 0 1.482706 1.577140 -0.323459 4 1 0 2.437340 1.386948 -0.669375 5 1 0 1.129865 2.407664 -0.823314 6 1 0 1.561002 1.813558 0.674615 7 6 0 1.423498 -0.807087 0.093419 8 8 0 2.594514 -0.904809 -0.428869 9 8 0 0.985966 -1.359785 1.118618 10 1 0 0.705016 0.193961 -1.648942 11 6 0 -1.624539 -0.646645 -0.578542 12 6 0 -3.129845 -0.513678 -0.361606 13 1 0 -3.640775 -1.421301 -0.700763 14 1 0 -3.383090 -0.377483 0.693611 15 1 0 -3.541488 0.331988 -0.924537 16 1 0 -1.448494 -0.860617 -1.642819 17 1 0 -1.243642 -1.506443 -0.017036 18 6 0 -1.027257 1.040320 1.248260 19 1 0 -2.082597 1.250402 1.441968 20 1 0 -0.689396 0.266007 1.942329 21 1 0 -0.495374 1.971692 1.478380 22 1 0 -1.182391 1.416401 -0.848470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4474923 1.0499794 0.9248024 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.2729654214 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.53D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.013212 -0.002468 0.001807 Ang= -1.55 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999574 0.028345 0.004686 -0.005049 Ang= 3.34 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7460787. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 7.18D-15 for 1374 852. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 41. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-12 for 1154 1127. Error on total polarization charges = 0.00600 SCF Done: E(RHF) = -438.952130188 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 217567060 words. Actual scratch disk usage= 194277204 words. GetIJB would need an additional 46497917 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5368943060D-01 E2= -0.1689746001D+00 alpha-beta T2 = 0.3052212420D+00 E2= -0.9744140992D+00 beta-beta T2 = 0.5368943060D-01 E2= -0.1689746001D+00 ANorm= 0.1188528545D+01 E2 = -0.1312363299D+01 EUMP2 = -0.44026449348683D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.68D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-03 Max=1.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.52D-04 Max=9.87D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=1.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.45D-05 Max=5.40D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-05 Max=1.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.47D-06 Max=7.72D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.04D-06 Max=1.48D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.82D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.52D-07 Max=2.60D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-08 Max=5.58D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.30D-08 Max=1.31D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.96D-09 Max=7.33D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.19D-09 Max=3.10D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.32D-10 Max=8.91D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=2.08D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.48D-11 Max=2.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004683046 -0.000193521 -0.001489859 2 6 -0.013556427 -0.006025147 -0.015825514 3 7 0.007753120 -0.005817567 0.007214029 4 1 -0.002906792 0.003167961 -0.002365339 5 1 -0.001301277 0.003648466 -0.000278227 6 1 -0.001904827 -0.001938167 -0.000716371 7 6 0.024573586 -0.002775106 0.036245149 8 8 -0.005343976 0.001468018 -0.015158627 9 8 -0.011842331 0.006903166 -0.011827039 10 1 0.001707875 -0.000832478 0.000774328 11 6 -0.003862497 -0.000224462 0.000723992 12 6 -0.000500610 -0.000121636 -0.001707304 13 1 0.000759469 -0.000572540 0.000436738 14 1 0.000056840 -0.000671057 0.000602145 15 1 0.000162433 0.000855634 0.000516442 16 1 0.000426544 0.001111959 0.000511576 17 1 0.001876230 -0.000074092 -0.000136892 18 6 0.000630311 0.003810885 -0.000431029 19 1 -0.000723735 -0.000675580 0.000745942 20 1 0.000166558 -0.001845214 0.000267825 21 1 -0.000855425 -0.000042741 0.000706706 22 1 0.000001882 0.000843221 0.001191328 ------------------------------------------------------------------- Cartesian Forces: Max 0.036245149 RMS 0.007023629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015196642 RMS 0.002817283 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00232 0.00274 0.00284 Eigenvalues --- 0.00524 0.03154 0.03287 0.03310 0.04460 Eigenvalues --- 0.04527 0.04731 0.05036 0.05098 0.05291 Eigenvalues --- 0.05333 0.05458 0.05519 0.05552 0.05784 Eigenvalues --- 0.06985 0.08549 0.12372 0.15134 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16032 0.16051 0.16503 0.16781 0.17801 Eigenvalues --- 0.18379 0.21978 0.24050 0.25502 0.27501 Eigenvalues --- 0.27926 0.28777 0.28845 0.29488 0.31122 Eigenvalues --- 0.31688 0.31739 0.31906 0.32067 0.32070 Eigenvalues --- 0.32137 0.32167 0.32253 0.32275 0.32305 Eigenvalues --- 0.32330 0.32394 0.37508 0.56686 0.98783 RFO step: Lambda=-8.61221810D-03 EMin= 2.28647900D-03 Quartic linear search produced a step of 0.00172. Iteration 1 RMS(Cart)= 0.04962710 RMS(Int)= 0.00857044 Iteration 2 RMS(Cart)= 0.00979556 RMS(Int)= 0.00100163 Iteration 3 RMS(Cart)= 0.00025144 RMS(Int)= 0.00097154 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00097154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89521 -0.00188 -0.00001 -0.00964 -0.00966 2.88555 R2 2.89597 0.00070 0.00000 0.01094 0.01093 2.90690 R3 2.88943 0.00007 0.00000 0.00091 0.00091 2.89033 R4 2.08659 -0.00107 -0.00001 -0.00585 -0.00586 2.08073 R5 2.82287 0.00297 0.00000 0.02915 0.02914 2.85201 R6 2.92793 0.00515 0.00003 0.02256 0.02258 2.95051 R7 2.06780 0.00025 -0.00001 0.00078 0.00077 2.06857 R8 1.95215 -0.00249 -0.00006 -0.01960 -0.01966 1.93249 R9 1.94937 -0.00339 -0.00006 -0.02657 -0.02663 1.92274 R10 1.94392 -0.00247 -0.00006 -0.02042 -0.02047 1.92344 R11 2.43005 -0.01520 -0.00004 -0.05864 -0.05868 2.37138 R12 2.35113 0.01433 0.00003 0.02443 0.02446 2.37558 R13 2.88497 0.00013 0.00000 0.00363 0.00362 2.88859 R14 2.07824 -0.00088 -0.00001 -0.00383 -0.00384 2.07440 R15 2.06977 -0.00107 -0.00001 -0.00760 -0.00762 2.06215 R16 2.06997 -0.00078 -0.00001 -0.00293 -0.00294 2.06703 R17 2.06678 -0.00081 -0.00001 -0.00377 -0.00378 2.06300 R18 2.07138 -0.00078 -0.00001 -0.00315 -0.00316 2.06822 R19 2.06612 -0.00072 -0.00001 -0.00344 -0.00345 2.06267 R20 2.06616 -0.00160 -0.00001 -0.00790 -0.00792 2.05824 R21 2.07294 -0.00061 -0.00001 -0.00229 -0.00230 2.07064 A1 1.89507 -0.00068 -0.00001 -0.00134 -0.00133 1.89374 A2 1.98687 -0.00017 -0.00001 -0.01137 -0.01135 1.97552 A3 1.86631 -0.00031 -0.00001 -0.01628 -0.01622 1.85009 A4 1.97740 0.00023 0.00001 0.00417 0.00408 1.98148 A5 1.85743 0.00039 0.00000 0.00710 0.00696 1.86439 A6 1.87291 0.00058 0.00001 0.01800 0.01788 1.89079 A7 1.94685 0.00269 0.00002 0.01929 0.01965 1.96650 A8 2.08612 0.00193 0.00001 0.02072 0.02052 2.10664 A9 1.88448 0.00018 0.00002 0.03599 0.03585 1.92033 A10 1.83970 -0.00510 -0.00003 -0.05702 -0.05720 1.78250 A11 1.83259 -0.00125 -0.00003 -0.03363 -0.03417 1.79842 A12 1.85666 0.00110 0.00001 0.00620 0.00411 1.86077 A13 1.88583 -0.00359 -0.00002 -0.02624 -0.02661 1.85922 A14 1.96630 0.00120 0.00002 0.02073 0.02085 1.98715 A15 1.97026 -0.00155 -0.00002 -0.02573 -0.02602 1.94424 A16 1.87765 0.00280 0.00002 0.03750 0.03759 1.91523 A17 1.87221 0.00146 0.00001 0.00144 0.00066 1.87287 A18 1.88719 -0.00008 -0.00001 -0.00529 -0.00518 1.88201 A19 1.91550 0.00503 0.00002 0.03055 0.02490 1.94040 A20 2.10802 -0.00513 -0.00006 -0.03063 -0.03637 2.07165 A21 2.24102 0.00220 0.00001 0.03577 0.03010 2.27112 A22 1.99713 -0.00058 -0.00001 -0.00189 -0.00188 1.99525 A23 1.88857 -0.00013 0.00000 -0.00571 -0.00572 1.88285 A24 1.90610 -0.00069 -0.00001 -0.01278 -0.01278 1.89333 A25 1.88841 0.00042 0.00000 0.00313 0.00310 1.89151 A26 1.91604 0.00096 0.00001 0.01263 0.01261 1.92865 A27 1.86264 0.00005 0.00000 0.00506 0.00496 1.86760 A28 1.92171 -0.00006 0.00000 0.00389 0.00389 1.92559 A29 1.95655 -0.00027 0.00000 -0.00357 -0.00359 1.95296 A30 1.94390 -0.00047 0.00000 -0.00681 -0.00683 1.93707 A31 1.86911 0.00051 0.00001 0.00827 0.00827 1.87738 A32 1.88082 0.00024 0.00000 0.00162 0.00163 1.88245 A33 1.88858 0.00010 0.00000 -0.00273 -0.00278 1.88581 A34 1.93457 -0.00095 -0.00001 -0.00728 -0.00732 1.92725 A35 1.93398 -0.00111 -0.00001 -0.01499 -0.01507 1.91891 A36 1.95706 -0.00033 0.00000 -0.00345 -0.00348 1.95357 A37 1.89851 0.00102 0.00001 0.00994 0.00988 1.90839 A38 1.84181 0.00104 0.00001 0.01450 0.01452 1.85633 A39 1.89473 0.00051 0.00000 0.00328 0.00320 1.89793 D1 3.06640 0.00081 -0.00003 -0.02863 -0.02852 3.03788 D2 -1.06136 -0.00230 -0.00005 -0.07436 -0.07459 -1.13596 D3 1.06147 0.00076 -0.00001 -0.01967 -0.01967 1.04181 D4 -0.99662 0.00044 -0.00003 -0.03278 -0.03269 -1.02931 D5 1.15880 -0.00268 -0.00005 -0.07851 -0.07876 1.08004 D6 -3.00155 0.00038 -0.00001 -0.02382 -0.02383 -3.02538 D7 1.06863 0.00085 -0.00002 -0.02795 -0.02779 1.04084 D8 -3.05913 -0.00227 -0.00004 -0.07369 -0.07386 -3.13300 D9 -0.93630 0.00080 -0.00001 -0.01899 -0.01893 -0.95523 D10 -3.06742 0.00046 0.00002 0.04645 0.04646 -3.02095 D11 -0.96089 0.00053 0.00002 0.04508 0.04508 -0.91581 D12 1.06035 0.00015 0.00002 0.04113 0.04115 1.10150 D13 0.99019 0.00106 0.00003 0.05943 0.05947 1.04966 D14 3.09672 0.00113 0.00003 0.05806 0.05809 -3.12838 D15 -1.16523 0.00075 0.00003 0.05412 0.05416 -1.11106 D16 -1.06385 -0.00002 0.00001 0.03052 0.03054 -1.03331 D17 1.04268 0.00004 0.00001 0.02915 0.02916 1.07184 D18 3.06392 -0.00034 0.00001 0.02521 0.02523 3.08915 D19 3.08640 0.00040 0.00000 -0.00554 -0.00560 3.08081 D20 -1.08714 0.00029 0.00000 -0.00792 -0.00796 -1.09510 D21 1.03302 -0.00007 -0.00001 -0.01675 -0.01677 1.01625 D22 -1.02005 -0.00049 -0.00001 -0.01333 -0.01341 -1.03345 D23 1.08959 -0.00059 -0.00001 -0.01572 -0.01577 1.07382 D24 -3.07343 -0.00095 -0.00002 -0.02454 -0.02458 -3.09801 D25 1.02495 0.00049 0.00001 0.00937 0.00943 1.03438 D26 3.13458 0.00039 0.00000 0.00698 0.00707 -3.14153 D27 -1.02844 0.00003 0.00000 -0.00184 -0.00174 -1.03018 D28 -3.05146 -0.00160 -0.00004 -0.07655 -0.07621 -3.12767 D29 -0.97963 0.00025 -0.00001 -0.03484 -0.03469 -1.01432 D30 1.16426 -0.00012 -0.00002 -0.04568 -0.04580 1.11847 D31 0.94224 -0.00210 -0.00004 -0.07333 -0.07268 0.86955 D32 3.01406 -0.00025 -0.00001 -0.03162 -0.03117 2.98290 D33 -1.12522 -0.00062 -0.00002 -0.04246 -0.04227 -1.16750 D34 -1.01474 -0.00077 -0.00002 -0.04367 -0.04406 -1.05880 D35 1.05708 0.00107 0.00001 -0.00196 -0.00254 1.05454 D36 -3.08221 0.00071 0.00000 -0.01280 -0.01365 -3.09585 D37 3.04820 -0.00323 0.00021 0.08015 0.08046 3.12866 D38 -0.28308 0.00768 -0.00005 0.26429 0.26436 -0.01872 D39 -1.02833 -0.00269 0.00021 0.07076 0.07090 -0.95743 D40 1.92358 0.00823 -0.00005 0.25489 0.25480 2.17838 D41 0.91161 -0.00579 0.00017 0.01159 0.01170 0.92331 D42 -2.41966 0.00513 -0.00009 0.19572 0.19560 -2.22407 D43 3.09117 -0.00024 -0.00001 -0.02262 -0.02263 3.06854 D44 -1.11318 0.00019 -0.00001 -0.01193 -0.01194 -1.12512 D45 1.00579 -0.00021 -0.00001 -0.02283 -0.02283 0.98297 D46 0.98455 0.00000 -0.00001 -0.01636 -0.01634 0.96821 D47 3.06339 0.00043 0.00000 -0.00566 -0.00565 3.05773 D48 -1.10083 0.00003 -0.00001 -0.01657 -0.01654 -1.11737 D49 -1.04194 -0.00082 -0.00002 -0.03100 -0.03104 -1.07299 D50 1.03689 -0.00039 -0.00001 -0.02030 -0.02035 1.01654 D51 -3.12732 -0.00079 -0.00002 -0.03121 -0.03124 3.12462 Item Value Threshold Converged? Maximum Force 0.015197 0.000450 NO RMS Force 0.002817 0.000300 NO Maximum Displacement 0.274271 0.001800 NO RMS Displacement 0.053554 0.001200 NO Predicted change in Energy=-5.611345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013285 0.014282 -0.045270 2 6 0 0.002999 -0.038652 1.480746 3 7 0 1.391036 -0.100274 2.070066 4 1 0 1.274378 -0.145896 3.084996 5 1 0 1.938560 -0.896316 1.751043 6 1 0 1.919897 0.744553 1.863725 7 6 0 -0.656557 1.105479 2.313660 8 8 0 -0.576941 0.874010 3.544433 9 8 0 -1.161440 2.082037 1.703955 10 1 0 -0.451325 -0.974881 1.820313 11 6 0 -1.438130 -0.076469 -0.546687 12 6 0 -1.573204 -0.202831 -2.064031 13 1 0 -2.622529 -0.336831 -2.342268 14 1 0 -1.206215 0.685992 -2.580854 15 1 0 -1.014221 -1.066820 -2.436709 16 1 0 -1.900205 -0.957930 -0.083537 17 1 0 -1.984003 0.796781 -0.185762 18 6 0 0.777246 1.217133 -0.601036 19 1 0 0.808795 1.177638 -1.691384 20 1 0 0.293969 2.141443 -0.287363 21 1 0 1.819253 1.232155 -0.262462 22 1 0 0.523117 -0.903395 -0.377396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526968 0.000000 3 N 2.527047 1.509219 0.000000 4 H 3.378546 2.049763 1.022630 0.000000 5 H 2.786147 2.134256 1.017468 1.668442 0.000000 6 H 2.795125 2.105845 1.017843 1.643502 1.644840 7 C 2.684017 1.561344 2.388685 2.426811 3.325410 8 O 3.738110 2.329826 2.644981 2.163025 3.560625 9 O 2.952182 2.429622 3.378114 3.578291 4.299163 10 H 2.162107 1.094642 2.054655 2.294491 2.392180 11 C 1.538266 2.487723 3.853848 4.533392 4.165784 12 C 2.576719 3.882887 5.088024 5.884254 5.231462 13 H 3.513829 4.647337 5.969368 6.684126 6.154003 14 H 2.892674 4.299290 5.384699 6.240772 5.581993 15 H 2.818427 4.175921 5.199086 6.047728 5.126915 16 H 2.146650 2.629494 4.025649 4.558177 4.255067 17 H 2.149698 2.724586 4.157446 4.712064 4.690873 18 C 1.529498 2.551523 3.040902 3.961290 3.368619 19 H 2.167008 3.491571 4.015042 4.978183 4.174680 20 H 2.159215 2.822000 3.433121 4.191173 4.010955 21 H 2.189043 2.820018 2.720188 3.660790 2.932376 22 H 1.101075 2.114473 2.718153 3.623031 2.556127 6 7 8 9 10 6 H 0.000000 7 C 2.640232 0.000000 8 O 3.012597 1.254878 0.000000 9 O 3.362890 1.257105 2.277789 0.000000 10 H 2.929340 2.147884 2.531159 3.140469 0.000000 11 C 4.214322 3.192090 4.287461 3.130670 2.717282 12 C 5.341025 4.660052 5.797153 4.425821 4.116163 13 H 6.284377 5.255755 6.348528 4.935345 4.737965 14 H 5.434178 4.943112 6.160396 4.506721 4.764308 15 H 5.512155 5.235724 6.303340 5.204044 4.295060 16 H 4.613400 3.398657 4.274248 3.603097 2.392527 17 H 4.409485 2.846843 3.987498 2.428894 3.084189 18 C 2.757540 3.250186 4.374525 3.133616 3.489591 19 H 3.749787 4.265306 5.424595 4.028410 4.307349 20 H 3.036794 2.956695 4.128866 2.467204 3.835262 21 H 2.183702 3.575204 4.512479 3.670644 3.790051 22 H 3.112772 3.559352 4.444102 4.010307 2.405114 11 12 13 14 15 11 C 0.000000 12 C 1.528575 0.000000 13 H 2.166725 1.093825 0.000000 14 H 2.184711 1.091693 1.763245 0.000000 15 H 2.175472 1.094454 1.768745 1.769178 0.000000 16 H 1.097723 2.144635 2.451404 3.069315 2.516792 17 H 1.091242 2.166996 2.518593 2.520653 3.079001 18 C 2.565979 3.111473 4.123731 2.852351 3.434456 19 H 2.816343 2.778215 3.806737 2.256799 2.986049 20 H 2.826049 3.484036 4.344012 3.103062 4.077254 21 H 3.521907 4.100439 5.149440 3.850545 4.247495 22 H 2.135171 2.780304 3.751907 3.220554 2.575050 16 17 18 19 20 16 H 0.000000 17 H 1.759683 0.000000 18 C 3.488187 2.823764 0.000000 19 H 3.805851 3.195570 1.091518 0.000000 20 H 3.802902 2.647187 1.089173 1.779112 0.000000 21 H 4.320053 3.828863 1.095736 1.750947 1.775926 22 H 2.441683 3.035288 2.147378 2.477674 3.054775 21 22 21 H 0.000000 22 H 2.500750 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820114 0.610074 -0.154318 2 6 0 0.631806 0.369081 -0.561112 3 7 0 1.512268 1.569575 -0.313435 4 1 0 2.450487 1.312155 -0.628481 5 1 0 1.206335 2.410993 -0.796821 6 1 0 1.574844 1.785705 0.679226 7 6 0 1.460287 -0.784717 0.087087 8 8 0 2.621442 -0.830489 -0.386561 9 8 0 0.915057 -1.499338 0.965924 10 1 0 0.699668 0.232394 -1.645064 11 6 0 -1.655767 -0.608320 -0.582640 12 6 0 -3.162400 -0.437856 -0.388881 13 1 0 -3.696804 -1.307976 -0.781000 14 1 0 -3.428314 -0.335259 0.664949 15 1 0 -3.528050 0.447315 -0.918598 16 1 0 -1.462412 -0.792100 -1.647457 17 1 0 -1.296814 -1.482846 -0.037510 18 6 0 -0.979587 0.970897 1.323430 19 1 0 -2.023799 1.193102 1.550718 20 1 0 -0.643012 0.143285 1.946385 21 1 0 -0.408263 1.867142 1.589835 22 1 0 -1.167081 1.462727 -0.758440 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4881612 1.0441813 0.9163064 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.6222766163 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.30D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 -0.025105 -0.000579 0.006050 Ang= -2.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7319532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 5.12D-15 for 1215 319. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-12 for 1423 1414. Error on total polarization charges = 0.00608 SCF Done: E(RHF) = -438.958435971 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 217715195 words. Actual scratch disk usage= 194457595 words. GetIJB would need an additional 46498305 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5352456670D-01 E2= -0.1687724558D+00 alpha-beta T2 = 0.3038809358D+00 E2= -0.9726682571D+00 beta-beta T2 = 0.5352456670D-01 E2= -0.1687724558D+00 ANorm= 0.1187825774D+01 E2 = -0.1310213169D+01 EUMP2 = -0.44026864913917D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.64D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.48D-03 Max=1.43D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.30D-04 Max=8.94D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.60D-04 Max=1.52D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.06D-05 Max=5.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.78D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.71D-06 Max=8.72D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.23D-06 Max=1.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.09D-07 Max=1.33D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.46D-07 Max=2.47D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.33D-08 Max=5.59D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.23D-08 Max=9.33D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.35D-09 Max=2.80D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.23D-10 Max=8.21D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.74D-10 Max=2.39D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=6.01D-11 Max=6.98D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127792 -0.000643357 0.001734563 2 6 -0.000379202 -0.000356811 0.001277487 3 7 -0.002791127 -0.001247972 -0.004983663 4 1 -0.002510340 0.000561183 0.006402390 5 1 0.003793866 -0.006499067 -0.002344343 6 1 0.003954474 0.004870509 -0.001600134 7 6 -0.005837454 0.001709605 -0.016356341 8 8 0.003323750 0.001154882 0.016923829 9 8 -0.001219405 -0.000084898 0.001748307 10 1 -0.002107759 -0.000344798 -0.002407444 11 6 0.000956311 -0.000930813 -0.000102762 12 6 0.001159907 -0.000348840 0.001302486 13 1 -0.000094816 -0.000093325 0.000169296 14 1 0.000114169 0.000676981 -0.000342983 15 1 0.000318539 -0.000227253 -0.000186917 16 1 -0.000411257 0.000154207 0.000594768 17 1 0.000047559 0.001071207 0.000074782 18 6 -0.000913694 -0.000973946 0.000212397 19 1 0.000111123 0.000279236 -0.000563876 20 1 -0.000512556 0.001067280 0.000282110 21 1 0.000122144 0.000172387 -0.000288679 22 1 0.000747975 0.000033602 -0.001545274 ------------------------------------------------------------------- Cartesian Forces: Max 0.016923829 RMS 0.003542387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016598128 RMS 0.002274871 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.16D-03 DEPred=-5.61D-03 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 4.2426D-01 1.5615D+00 Trust test= 7.41D-01 RLast= 5.21D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00233 0.00275 0.00285 Eigenvalues --- 0.00471 0.03191 0.03294 0.03322 0.04197 Eigenvalues --- 0.04489 0.04734 0.05119 0.05165 0.05367 Eigenvalues --- 0.05437 0.05536 0.05563 0.05773 0.06640 Eigenvalues --- 0.07844 0.08511 0.12346 0.14931 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16027 0.16047 0.16115 0.16686 0.17707 Eigenvalues --- 0.19712 0.22053 0.23809 0.25490 0.27468 Eigenvalues --- 0.28051 0.28779 0.28888 0.29379 0.31124 Eigenvalues --- 0.31700 0.31811 0.31909 0.32065 0.32111 Eigenvalues --- 0.32139 0.32185 0.32272 0.32289 0.32306 Eigenvalues --- 0.32354 0.32397 0.40622 0.63541 0.97663 RFO step: Lambda=-3.78355054D-03 EMin= 2.28030674D-03 Quartic linear search produced a step of -0.05097. Iteration 1 RMS(Cart)= 0.07443663 RMS(Int)= 0.00386280 Iteration 2 RMS(Cart)= 0.00459433 RMS(Int)= 0.00005586 Iteration 3 RMS(Cart)= 0.00002480 RMS(Int)= 0.00005275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88555 -0.00133 0.00049 -0.00584 -0.00535 2.88020 R2 2.90690 -0.00245 -0.00056 -0.00655 -0.00711 2.89979 R3 2.89033 -0.00004 -0.00005 -0.00015 -0.00019 2.89014 R4 2.08073 0.00078 0.00030 0.00101 0.00130 2.08204 R5 2.85201 0.00138 -0.00149 0.00657 0.00508 2.85709 R6 2.95051 0.00484 -0.00115 0.01773 0.01658 2.96709 R7 2.06857 0.00042 -0.00004 0.00090 0.00086 2.06943 R8 1.93249 0.00661 0.00100 0.01377 0.01477 1.94726 R9 1.92274 0.00787 0.00136 0.01624 0.01759 1.94033 R10 1.92344 0.00643 0.00104 0.01313 0.01417 1.93762 R11 2.37138 0.01660 0.00299 0.01489 0.01788 2.38925 R12 2.37558 -0.00043 -0.00125 0.00353 0.00229 2.37787 R13 2.88859 -0.00109 -0.00018 -0.00302 -0.00321 2.88538 R14 2.07440 0.00031 0.00020 -0.00009 0.00011 2.07450 R15 2.06215 0.00086 0.00039 0.00100 0.00139 2.06354 R16 2.06703 0.00007 0.00015 -0.00065 -0.00050 2.06653 R17 2.06300 0.00074 0.00019 0.00104 0.00123 2.06423 R18 2.06822 0.00040 0.00016 0.00023 0.00039 2.06861 R19 2.06267 0.00056 0.00018 0.00063 0.00081 2.06348 R20 2.05824 0.00122 0.00040 0.00164 0.00204 2.06028 R21 2.07064 0.00002 0.00012 -0.00058 -0.00046 2.07018 A1 1.89374 -0.00019 0.00007 -0.00582 -0.00579 1.88795 A2 1.97552 0.00060 0.00058 -0.00030 0.00020 1.97572 A3 1.85009 0.00040 0.00083 0.00904 0.00986 1.85995 A4 1.98148 -0.00081 -0.00021 -0.00831 -0.00854 1.97294 A5 1.86439 0.00012 -0.00035 0.00144 0.00112 1.86551 A6 1.89079 -0.00006 -0.00091 0.00544 0.00451 1.89531 A7 1.96650 -0.00372 -0.00100 -0.01455 -0.01560 1.95090 A8 2.10664 -0.00026 -0.00105 0.00375 0.00276 2.10941 A9 1.92033 0.00055 -0.00183 0.00128 -0.00063 1.91970 A10 1.78250 0.00380 0.00292 0.00934 0.01228 1.79478 A11 1.79842 0.00053 0.00174 -0.00563 -0.00394 1.79448 A12 1.86077 -0.00059 -0.00021 0.00512 0.00502 1.86579 A13 1.85922 -0.00246 0.00136 -0.01943 -0.01806 1.84116 A14 1.98715 -0.00022 -0.00106 0.00298 0.00191 1.98905 A15 1.94424 0.00112 0.00133 0.00248 0.00381 1.94804 A16 1.91523 0.00124 -0.00192 0.01201 0.01009 1.92532 A17 1.87287 0.00059 -0.00003 0.00166 0.00165 1.87452 A18 1.88201 -0.00019 0.00026 0.00048 0.00072 1.88273 A19 1.94040 0.00275 -0.00127 0.01396 0.01297 1.95337 A20 2.07165 0.00077 0.00185 -0.00429 -0.00215 2.06950 A21 2.27112 -0.00354 -0.00153 -0.00955 -0.01080 2.26031 A22 1.99525 -0.00223 0.00010 -0.01008 -0.00999 1.98526 A23 1.88285 0.00068 0.00029 0.00201 0.00233 1.88518 A24 1.89333 0.00044 0.00065 -0.00346 -0.00281 1.89052 A25 1.89151 0.00076 -0.00016 0.00567 0.00551 1.89702 A26 1.92865 0.00079 -0.00064 0.00446 0.00378 1.93243 A27 1.86760 -0.00034 -0.00025 0.00212 0.00186 1.86946 A28 1.92559 -0.00031 -0.00020 -0.00162 -0.00182 1.92377 A29 1.95296 0.00003 0.00018 -0.00023 -0.00004 1.95291 A30 1.93707 0.00011 0.00035 -0.00035 -0.00001 1.93707 A31 1.87738 0.00009 -0.00042 0.00175 0.00133 1.87872 A32 1.88245 0.00010 -0.00008 0.00080 0.00071 1.88317 A33 1.88581 -0.00002 0.00014 -0.00022 -0.00008 1.88573 A34 1.92725 0.00032 0.00037 0.00015 0.00053 1.92778 A35 1.91891 -0.00005 0.00077 -0.00274 -0.00197 1.91694 A36 1.95357 0.00041 0.00018 0.00203 0.00221 1.95578 A37 1.90839 -0.00022 -0.00050 -0.00027 -0.00078 1.90761 A38 1.85633 -0.00035 -0.00074 0.00108 0.00034 1.85667 A39 1.89793 -0.00014 -0.00016 -0.00016 -0.00031 1.89762 D1 3.03788 -0.00105 0.00145 -0.07062 -0.06917 2.96871 D2 -1.13596 0.00069 0.00380 -0.06775 -0.06395 -1.19990 D3 1.04181 0.00015 0.00100 -0.05591 -0.05491 0.98690 D4 -1.02931 -0.00183 0.00167 -0.08637 -0.08472 -1.11403 D5 1.08004 -0.00009 0.00401 -0.08350 -0.07949 1.00055 D6 -3.02538 -0.00063 0.00121 -0.07166 -0.07046 -3.09583 D7 1.04084 -0.00130 0.00142 -0.07406 -0.07264 0.96820 D8 -3.13300 0.00043 0.00376 -0.07119 -0.06741 3.08278 D9 -0.95523 -0.00010 0.00097 -0.05934 -0.05838 -1.01361 D10 -3.02095 0.00004 -0.00237 0.03906 0.03672 -2.98424 D11 -0.91581 0.00006 -0.00230 0.04124 0.03896 -0.87685 D12 1.10150 0.00025 -0.00210 0.04300 0.04090 1.14241 D13 1.04966 0.00000 -0.00303 0.05025 0.04721 1.09687 D14 -3.12838 0.00002 -0.00296 0.05243 0.04945 -3.07892 D15 -1.11106 0.00021 -0.00276 0.05419 0.05139 -1.05967 D16 -1.03331 0.00048 -0.00156 0.04746 0.04591 -0.98740 D17 1.07184 0.00050 -0.00149 0.04964 0.04815 1.11999 D18 3.08915 0.00068 -0.00129 0.05140 0.05010 3.13924 D19 3.08081 0.00050 0.00029 0.01637 0.01666 3.09747 D20 -1.09510 0.00041 0.00041 0.01435 0.01476 -1.08034 D21 1.01625 0.00047 0.00085 0.01362 0.01448 1.03073 D22 -1.03345 0.00007 0.00068 0.00143 0.00212 -1.03134 D23 1.07382 -0.00002 0.00080 -0.00059 0.00022 1.07404 D24 -3.09801 0.00004 0.00125 -0.00132 -0.00007 -3.09808 D25 1.03438 -0.00031 -0.00048 0.00180 0.00131 1.03569 D26 -3.14153 -0.00041 -0.00036 -0.00022 -0.00059 3.14106 D27 -1.03018 -0.00034 0.00009 -0.00095 -0.00087 -1.03105 D28 -3.12767 -0.00002 0.00388 -0.06351 -0.05968 3.09584 D29 -1.01432 -0.00032 0.00177 -0.06013 -0.05841 -1.07273 D30 1.11847 0.00013 0.00233 -0.05538 -0.05308 1.06539 D31 0.86955 -0.00010 0.00370 -0.06573 -0.06205 0.80750 D32 2.98290 -0.00039 0.00159 -0.06235 -0.06078 2.92212 D33 -1.16750 0.00005 0.00215 -0.05761 -0.05545 -1.22295 D34 -1.05880 -0.00088 0.00225 -0.07251 -0.07022 -1.12902 D35 1.05454 -0.00117 0.00013 -0.06913 -0.06895 0.98560 D36 -3.09585 -0.00072 0.00070 -0.06439 -0.06362 3.12371 D37 3.12866 0.00360 -0.00410 0.19824 0.19413 -2.96040 D38 -0.01872 0.00135 -0.01347 0.21564 0.20215 0.18343 D39 -0.95743 0.00175 -0.00361 0.18944 0.18582 -0.77161 D40 2.17838 -0.00050 -0.01299 0.20683 0.19384 2.37222 D41 0.92331 0.00359 -0.00060 0.18851 0.18792 1.11123 D42 -2.22407 0.00134 -0.00997 0.20590 0.19594 -2.02813 D43 3.06854 0.00007 0.00115 -0.01453 -0.01337 3.05517 D44 -1.12512 0.00000 0.00061 -0.01355 -0.01295 -1.13807 D45 0.98297 0.00008 0.00116 -0.01424 -0.01308 0.96989 D46 0.96821 0.00010 0.00083 -0.01462 -0.01378 0.95443 D47 3.05773 0.00004 0.00029 -0.01365 -0.01335 3.04438 D48 -1.11737 0.00011 0.00084 -0.01433 -0.01348 -1.13085 D49 -1.07299 -0.00037 0.00158 -0.02303 -0.02146 -1.09444 D50 1.01654 -0.00044 0.00104 -0.02206 -0.02103 0.99551 D51 3.12462 -0.00036 0.00159 -0.02274 -0.02116 3.10346 Item Value Threshold Converged? Maximum Force 0.016598 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.379458 0.001800 NO RMS Displacement 0.074641 0.001200 NO Predicted change in Energy=-2.543093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011680 0.037565 -0.045514 2 6 0 -0.014343 -0.029411 1.476930 3 7 0 1.375048 -0.171326 2.055998 4 1 0 1.249281 -0.161686 3.078694 5 1 0 1.862827 -1.026667 1.764901 6 1 0 1.969172 0.628096 1.812545 7 6 0 -0.627370 1.141704 2.324248 8 8 0 -0.376141 1.014242 3.556801 9 8 0 -1.274735 2.041060 1.728068 10 1 0 -0.508584 -0.950714 1.802750 11 6 0 -1.432018 -0.071139 -0.554063 12 6 0 -1.539767 -0.236691 -2.068111 13 1 0 -2.582166 -0.396044 -2.357744 14 1 0 -1.179322 0.646068 -2.601058 15 1 0 -0.959821 -1.099708 -2.410376 16 1 0 -1.897518 -0.940162 -0.071127 17 1 0 -1.980319 0.812930 -0.222093 18 6 0 0.744254 1.268233 -0.582025 19 1 0 0.774884 1.248436 -1.673360 20 1 0 0.235659 2.174443 -0.252226 21 1 0 1.785708 1.306747 -0.244401 22 1 0 0.541358 -0.864765 -0.390663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524138 0.000000 3 N 2.513715 1.511908 0.000000 4 H 3.366309 2.044478 1.030445 0.000000 5 H 2.799453 2.145044 1.026779 1.688397 0.000000 6 H 2.762767 2.116432 1.025343 1.656845 1.658861 7 C 2.691334 1.570115 2.409498 2.406206 3.348997 8 O 3.752463 2.354990 2.593192 2.062374 3.519829 9 O 2.968913 2.436906 3.467497 3.612054 4.388234 10 H 2.159502 1.095095 2.054179 2.310993 2.372929 11 C 1.534504 2.477191 3.834329 4.516026 4.140849 12 C 2.563807 3.864867 5.050614 5.854402 5.185913 13 H 3.501779 4.629563 5.932213 6.655055 6.095231 14 H 2.884366 4.294582 5.374115 6.229781 5.578020 15 H 2.798174 4.141330 5.124647 5.990819 5.040398 16 H 2.145144 2.602363 3.978122 4.519927 4.185532 17 H 2.144861 2.731534 4.173361 4.719681 4.701280 18 C 1.529396 2.549243 3.070732 3.962396 3.467828 19 H 2.167619 3.489999 4.035348 4.979509 4.263959 20 H 2.158505 2.812375 3.482634 4.192846 4.118687 21 H 2.190332 2.826390 2.764991 3.672466 3.080270 22 H 1.101766 2.120029 2.676200 3.609974 2.533564 6 7 8 9 10 6 H 0.000000 7 C 2.695860 0.000000 8 O 2.948225 1.264338 0.000000 9 O 3.539284 1.258314 2.281686 0.000000 10 H 2.938029 2.159695 2.637288 3.089219 0.000000 11 C 4.202125 3.225387 4.380883 3.113558 2.679729 12 C 5.302829 4.693108 5.878648 4.435016 4.068996 13 H 6.257383 5.301598 6.468175 4.933833 4.681571 14 H 5.421552 4.980858 6.220923 4.549334 4.732138 15 H 5.421934 5.248916 6.357411 5.204836 4.239841 16 H 4.578094 3.418371 4.392738 3.537322 2.332523 17 H 4.446616 2.902140 4.110225 2.410245 3.062096 18 C 2.764807 3.216175 4.295309 3.163875 3.490054 19 H 3.736666 4.237756 5.360437 4.049555 4.308931 20 H 3.107979 2.906817 4.028530 2.494122 3.813585 21 H 2.173764 3.528192 4.382726 3.714318 3.814542 22 H 3.020167 3.572476 4.467096 4.028776 2.433275 11 12 13 14 15 11 C 0.000000 12 C 1.526879 0.000000 13 H 2.163716 1.093560 0.000000 14 H 2.183673 1.092345 1.764417 0.000000 15 H 2.174126 1.094660 1.769157 1.769823 0.000000 16 H 1.097779 2.147278 2.448147 3.071235 2.525237 17 H 1.091978 2.168773 2.526825 2.515734 3.080290 18 C 2.555554 3.112877 4.121658 2.857225 3.442947 19 H 2.804375 2.778316 3.800326 2.245528 3.011009 20 H 2.813341 3.501877 4.356689 3.139286 4.099616 21 H 3.514003 4.094741 5.142376 3.844702 4.245044 22 H 2.133250 2.745795 3.720955 3.182641 2.527445 16 17 18 19 20 16 H 0.000000 17 H 1.761527 0.000000 18 C 3.480946 2.785705 0.000000 19 H 3.807735 3.144358 1.091944 0.000000 20 H 3.779418 2.600996 1.090254 1.779852 0.000000 21 H 4.317960 3.798330 1.095490 1.751310 1.776403 22 H 2.460875 3.033469 2.151154 2.483035 3.057679 21 22 21 H 0.000000 22 H 2.507042 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823342 0.608586 -0.085669 2 6 0 0.611699 0.387860 -0.549279 3 7 0 1.477307 1.600305 -0.291272 4 1 0 2.424461 1.332112 -0.595884 5 1 0 1.169553 2.445462 -0.786520 6 1 0 1.528066 1.822309 0.708461 7 6 0 1.474673 -0.787183 0.033656 8 8 0 2.689915 -0.691880 -0.301980 9 8 0 0.904491 -1.661497 0.736380 10 1 0 0.642664 0.294932 -1.639984 11 6 0 -1.678340 -0.555063 -0.604901 12 6 0 -3.178230 -0.354857 -0.400922 13 1 0 -3.735583 -1.171844 -0.867573 14 1 0 -3.446071 -0.333759 0.657866 15 1 0 -3.513754 0.583300 -0.854316 16 1 0 -1.481369 -0.668202 -1.678922 17 1 0 -1.341297 -1.472545 -0.118028 18 6 0 -0.943783 0.812237 1.425315 19 1 0 -1.981324 1.010254 1.702154 20 1 0 -0.595323 -0.079066 1.947625 21 1 0 -0.361830 1.673155 1.772086 22 1 0 -1.180656 1.519284 -0.592466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5189304 1.0390504 0.9067518 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.0121763754 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.39D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999158 -0.040926 -0.002487 -0.001442 Ang= -4.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 5.90D-15 for 1468 257. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-10 for 1334 1322. Iteration 2 A*A^-1 deviation from unit magnitude is 9.99D-15 for 127. Iteration 2 A*A^-1 deviation from orthogonality is 1.09D-14 for 1468 257. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 896. Iteration 2 A^-1*A deviation from orthogonality is 8.06D-16 for 1443 82. Error on total polarization charges = 0.00608 SCF Done: E(RHF) = -438.959361443 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 217732261 words. Actual scratch disk usage= 194474661 words. GetIJB would need an additional 46498465 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5375574704D-01 E2= -0.1690989936D+00 alpha-beta T2 = 0.3049773617D+00 E2= -0.9741268728D+00 beta-beta T2 = 0.5375574704D-01 E2= -0.1690989936D+00 ANorm= 0.1188481744D+01 E2 = -0.1312324860D+01 EUMP2 = -0.44027168630241D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.69D-03 Max=1.05D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-03 Max=1.37D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.39D-04 Max=8.42D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.64D-04 Max=1.50D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.14D-05 Max=5.22D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.81D-06 Max=9.73D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.45D-06 Max=6.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.14D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.70D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-07 Max=2.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.15D-08 Max=7.48D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.25D-08 Max=1.01D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.48D-09 Max=2.88D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.69D-10 Max=8.97D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.88D-10 Max=2.37D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=6.35D-11 Max=6.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000573307 0.000506046 0.001489846 2 6 0.003895211 0.000599409 0.005267716 3 7 0.001593939 -0.002370611 -0.002852816 4 1 -0.001088651 0.002060343 0.001718118 5 1 -0.000908006 0.000221355 0.000132985 6 1 0.000271135 -0.000542803 0.000160079 7 6 -0.003695583 0.003107125 -0.008824452 8 8 0.002704173 0.000363834 0.004251538 9 8 0.000754088 -0.004133587 0.002734880 10 1 -0.002587528 -0.000120070 -0.002060354 11 6 0.000364420 -0.000359386 -0.001584481 12 6 0.000005677 -0.000281465 0.000520108 13 1 -0.000221956 -0.000015622 -0.000447386 14 1 -0.000101249 0.000252929 -0.000215356 15 1 0.000147322 -0.000196807 -0.000122380 16 1 -0.000553501 0.000178477 0.000016401 17 1 -0.000162448 0.000244014 0.000133795 18 6 -0.000370290 -0.001031341 0.000650921 19 1 0.000072071 0.000297026 -0.000201020 20 1 -0.000264653 0.000522098 0.000084858 21 1 0.000194947 0.000337295 -0.000240900 22 1 0.000524189 0.000361742 -0.000612102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008824452 RMS 0.001914666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004647640 RMS 0.000909907 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -3.04D-03 DEPred=-2.54D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 7.1352D-01 1.7156D+00 Trust test= 1.19D+00 RLast= 5.72D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.00230 0.00247 0.00275 0.00287 Eigenvalues --- 0.00350 0.03291 0.03329 0.03366 0.04376 Eigenvalues --- 0.04472 0.04754 0.05095 0.05141 0.05370 Eigenvalues --- 0.05428 0.05547 0.05568 0.05869 0.06454 Eigenvalues --- 0.07943 0.08447 0.12272 0.14932 0.15816 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16013 0.16061 0.16112 0.16557 0.17660 Eigenvalues --- 0.19420 0.22077 0.24008 0.25674 0.27497 Eigenvalues --- 0.28329 0.28776 0.28946 0.29535 0.31327 Eigenvalues --- 0.31700 0.31845 0.31903 0.32040 0.32127 Eigenvalues --- 0.32146 0.32227 0.32274 0.32287 0.32321 Eigenvalues --- 0.32339 0.33646 0.43854 0.61794 1.00306 RFO step: Lambda=-2.80784328D-03 EMin= 1.51411218D-03 Quartic linear search produced a step of 1.20057. Iteration 1 RMS(Cart)= 0.11854613 RMS(Int)= 0.04205711 Iteration 2 RMS(Cart)= 0.05089393 RMS(Int)= 0.00406762 Iteration 3 RMS(Cart)= 0.00425816 RMS(Int)= 0.00008644 Iteration 4 RMS(Cart)= 0.00002526 RMS(Int)= 0.00008443 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88020 0.00054 -0.00642 0.00507 -0.00135 2.87886 R2 2.89979 0.00107 -0.00854 0.01137 0.00283 2.90263 R3 2.89014 -0.00017 -0.00023 -0.00111 -0.00134 2.88880 R4 2.08204 0.00015 0.00157 -0.00097 0.00060 2.08263 R5 2.85709 -0.00038 0.00610 -0.00318 0.00292 2.86002 R6 2.96709 -0.00140 0.01990 -0.01402 0.00588 2.97297 R7 2.06943 0.00066 0.00103 0.00244 0.00347 2.07290 R8 1.94726 0.00186 0.01773 -0.00277 0.01497 1.96222 R9 1.94033 -0.00065 0.02112 -0.01879 0.00233 1.94266 R10 1.93762 -0.00030 0.01702 -0.01428 0.00274 1.94035 R11 2.38925 0.00465 0.02146 -0.00365 0.01781 2.40706 R12 2.37787 -0.00464 0.00274 -0.00591 -0.00316 2.37471 R13 2.88538 0.00030 -0.00385 0.00372 -0.00013 2.88525 R14 2.07450 0.00010 0.00013 -0.00042 -0.00029 2.07421 R15 2.06354 0.00032 0.00167 -0.00041 0.00126 2.06480 R16 2.06653 0.00033 -0.00060 0.00119 0.00059 2.06712 R17 2.06423 0.00028 0.00148 -0.00019 0.00129 2.06552 R18 2.06861 0.00027 0.00047 0.00037 0.00084 2.06945 R19 2.06348 0.00020 0.00097 -0.00035 0.00061 2.06409 R20 2.06028 0.00059 0.00245 0.00062 0.00307 2.06335 R21 2.07018 0.00012 -0.00056 0.00021 -0.00035 2.06983 A1 1.88795 0.00207 -0.00695 0.02618 0.01906 1.90701 A2 1.97572 -0.00116 0.00024 -0.01243 -0.01219 1.96353 A3 1.85995 -0.00002 0.01184 -0.00110 0.01067 1.87062 A4 1.97294 -0.00091 -0.01025 -0.00451 -0.01474 1.95821 A5 1.86551 -0.00039 0.00134 -0.00316 -0.00196 1.86355 A6 1.89531 0.00048 0.00542 -0.00460 0.00080 1.89610 A7 1.95090 -0.00029 -0.01873 0.01341 -0.00529 1.94560 A8 2.10941 -0.00115 0.00332 -0.01495 -0.01160 2.09781 A9 1.91970 0.00004 -0.00075 -0.00444 -0.00534 1.91436 A10 1.79478 0.00133 0.01475 0.00319 0.01794 1.81272 A11 1.79448 0.00036 -0.00473 0.01645 0.01161 1.80609 A12 1.86579 -0.00002 0.00602 -0.00857 -0.00276 1.86303 A13 1.84116 -0.00147 -0.02168 -0.01138 -0.03311 1.80806 A14 1.98905 -0.00052 0.00229 -0.00029 0.00197 1.99103 A15 1.94804 0.00091 0.00457 0.00349 0.00798 1.95603 A16 1.92532 0.00128 0.01211 0.01570 0.02784 1.95316 A17 1.87452 -0.00020 0.00199 -0.01103 -0.00916 1.86537 A18 1.88273 0.00002 0.00087 0.00292 0.00372 1.88646 A19 1.95337 -0.00068 0.01558 -0.00860 0.00656 1.95993 A20 2.06950 0.00077 -0.00259 0.00062 -0.00238 2.06711 A21 2.26031 -0.00009 -0.01297 0.00788 -0.00551 2.25480 A22 1.98526 -0.00021 -0.01199 0.00450 -0.00749 1.97777 A23 1.88518 0.00039 0.00279 0.00460 0.00743 1.89261 A24 1.89052 -0.00002 -0.00337 -0.00052 -0.00389 1.88662 A25 1.89702 -0.00015 0.00662 -0.00454 0.00208 1.89910 A26 1.93243 0.00017 0.00453 0.00057 0.00503 1.93746 A27 1.86946 -0.00017 0.00223 -0.00507 -0.00286 1.86660 A28 1.92377 0.00049 -0.00218 0.00658 0.00440 1.92817 A29 1.95291 0.00003 -0.00005 -0.00041 -0.00046 1.95245 A30 1.93707 -0.00002 -0.00001 -0.00068 -0.00068 1.93638 A31 1.87872 -0.00031 0.00160 -0.00361 -0.00201 1.87671 A32 1.88317 -0.00019 0.00086 -0.00144 -0.00058 1.88258 A33 1.88573 -0.00002 -0.00009 -0.00071 -0.00081 1.88493 A34 1.92778 0.00030 0.00063 0.00158 0.00220 1.92998 A35 1.91694 -0.00010 -0.00236 -0.00238 -0.00473 1.91221 A36 1.95578 0.00060 0.00265 0.00593 0.00857 1.96435 A37 1.90761 -0.00022 -0.00093 -0.00273 -0.00367 1.90394 A38 1.85667 -0.00038 0.00040 -0.00114 -0.00077 1.85589 A39 1.89762 -0.00022 -0.00038 -0.00142 -0.00178 1.89583 D1 2.96871 -0.00012 -0.08305 -0.03699 -0.11995 2.84876 D2 -1.19990 0.00056 -0.07677 -0.03221 -0.10892 -1.30882 D3 0.98690 -0.00043 -0.06593 -0.06206 -0.12790 0.85900 D4 -1.11403 -0.00055 -0.10171 -0.03166 -0.13338 -1.24741 D5 1.00055 0.00013 -0.09543 -0.02688 -0.12235 0.87820 D6 -3.09583 -0.00086 -0.08459 -0.05673 -0.14133 3.04602 D7 0.96820 -0.00065 -0.08721 -0.04529 -0.13255 0.83565 D8 3.08278 0.00003 -0.08093 -0.04052 -0.12152 2.96126 D9 -1.01361 -0.00095 -0.07009 -0.07036 -0.14050 -1.15411 D10 -2.98424 -0.00033 0.04408 -0.01312 0.03098 -2.95325 D11 -0.87685 -0.00038 0.04678 -0.01274 0.03403 -0.84282 D12 1.14241 -0.00038 0.04911 -0.01657 0.03251 1.17492 D13 1.09687 0.00025 0.05668 -0.01377 0.04296 1.13983 D14 -3.07892 0.00020 0.05937 -0.01340 0.04600 -3.03292 D15 -1.05967 0.00020 0.06170 -0.01722 0.04449 -1.01518 D16 -0.98740 0.00045 0.05512 -0.00334 0.05178 -0.93562 D17 1.11999 0.00040 0.05781 -0.00297 0.05482 1.17481 D18 3.13924 0.00040 0.06015 -0.00679 0.05331 -3.09063 D19 3.09747 -0.00041 0.02000 -0.00687 0.01310 3.11057 D20 -1.08034 -0.00056 0.01772 -0.01080 0.00688 -1.07346 D21 1.03073 -0.00051 0.01738 -0.01029 0.00703 1.03776 D22 -1.03134 0.00073 0.00254 0.01493 0.01754 -1.01380 D23 1.07404 0.00058 0.00026 0.01100 0.01133 1.08537 D24 -3.09808 0.00062 -0.00008 0.01151 0.01148 -3.08660 D25 1.03569 0.00000 0.00157 0.00516 0.00672 1.04241 D26 3.14106 -0.00015 -0.00071 0.00123 0.00051 3.14157 D27 -1.03105 -0.00010 -0.00105 0.00173 0.00065 -1.03040 D28 3.09584 -0.00108 -0.07165 -0.13317 -0.20481 2.89103 D29 -1.07273 -0.00080 -0.07012 -0.12161 -0.19179 -1.26452 D30 1.06539 -0.00045 -0.06373 -0.11523 -0.17901 0.88638 D31 0.80750 -0.00041 -0.07450 -0.12541 -0.19981 0.60769 D32 2.92212 -0.00013 -0.07297 -0.11386 -0.18679 2.73533 D33 -1.22295 0.00022 -0.06658 -0.10747 -0.17400 -1.39696 D34 -1.12902 -0.00096 -0.08430 -0.12267 -0.20696 -1.33598 D35 0.98560 -0.00068 -0.08278 -0.11112 -0.19394 0.79166 D36 3.12371 -0.00033 -0.07638 -0.10473 -0.18115 2.94256 D37 -2.96040 0.00115 0.23306 0.10905 0.34215 -2.61825 D38 0.18343 0.00101 0.24269 0.14777 0.39048 0.57391 D39 -0.77161 0.00114 0.22310 0.11962 0.34271 -0.42890 D40 2.37222 0.00100 0.23272 0.15834 0.39104 2.76326 D41 1.11123 0.00206 0.22562 0.13605 0.36167 1.47290 D42 -2.02813 0.00191 0.23524 0.17477 0.41000 -1.61813 D43 3.05517 0.00011 -0.01605 0.00497 -0.01108 3.04409 D44 -1.13807 0.00006 -0.01554 0.00459 -0.01095 -1.14901 D45 0.96989 0.00004 -0.01570 0.00293 -0.01277 0.95712 D46 0.95443 -0.00014 -0.01654 -0.00058 -0.01711 0.93733 D47 3.04438 -0.00019 -0.01603 -0.00097 -0.01698 3.02741 D48 -1.13085 -0.00021 -0.01619 -0.00263 -0.01880 -1.14965 D49 -1.09444 0.00005 -0.02576 0.00798 -0.01780 -1.11224 D50 0.99551 0.00000 -0.02525 0.00760 -0.01767 0.97784 D51 3.10346 -0.00002 -0.02541 0.00594 -0.01949 3.08397 Item Value Threshold Converged? Maximum Force 0.004648 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.727166 0.001800 NO RMS Displacement 0.142588 0.001200 NO Predicted change in Energy=-3.481041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000640 0.068188 -0.037151 2 6 0 -0.027589 -0.015048 1.483737 3 7 0 1.349934 -0.284986 2.049522 4 1 0 1.244887 -0.071097 3.060175 5 1 0 1.687037 -1.243514 1.893334 6 1 0 2.053393 0.364678 1.678870 7 6 0 -0.552287 1.200802 2.333115 8 8 0 0.008659 1.270761 3.474569 9 8 0 -1.468087 1.915089 1.853274 10 1 0 -0.608282 -0.892041 1.795077 11 6 0 -1.428842 -0.079715 -0.579379 12 6 0 -1.484184 -0.272027 -2.093017 13 1 0 -2.510163 -0.470627 -2.416258 14 1 0 -1.135971 0.614610 -2.629046 15 1 0 -0.864272 -1.119943 -2.402854 16 1 0 -1.895833 -0.947005 -0.095114 17 1 0 -1.999971 0.800732 -0.275239 18 6 0 0.680555 1.341314 -0.540889 19 1 0 0.711433 1.353858 -1.632649 20 1 0 0.127620 2.214709 -0.189262 21 1 0 1.718859 1.425082 -0.202361 22 1 0 0.570231 -0.802609 -0.400279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523426 0.000000 3 N 2.509887 1.513456 0.000000 4 H 3.340805 2.026694 1.038365 0.000000 5 H 2.879457 2.148684 1.028013 1.712184 0.000000 6 H 2.691919 2.124324 1.026791 1.658790 1.663278 7 C 2.684531 1.573227 2.430316 2.318658 3.344049 8 O 3.711931 2.370239 2.500026 1.870980 3.411575 9 O 3.023560 2.436601 3.580515 3.572363 4.464661 10 H 2.156359 1.096929 2.065882 2.389279 2.324151 11 C 1.536003 2.494823 3.830778 4.516110 4.144568 12 C 2.558717 3.870514 5.019266 5.834688 5.185695 13 H 3.500658 4.645502 5.905761 6.652168 6.065182 14 H 2.882426 4.305806 5.373825 6.205313 5.645699 15 H 2.785009 4.126309 5.042174 5.949227 4.998167 16 H 2.151879 2.617566 3.946231 4.537310 4.108382 17 H 2.143771 2.765825 4.219616 4.734361 4.740852 18 C 1.528688 2.537774 3.130998 3.909096 3.690499 19 H 2.168822 3.483091 4.080671 4.933322 4.486725 20 H 2.155647 2.791922 3.571369 4.126988 4.327620 21 H 2.195617 2.822584 2.851563 3.620406 3.393281 22 H 1.102081 2.127713 2.622479 3.600696 2.588883 6 7 8 9 10 6 H 0.000000 7 C 2.813664 0.000000 8 O 2.868181 1.273763 0.000000 9 O 3.851625 1.256640 2.285724 0.000000 10 H 2.945735 2.161622 2.806960 2.936432 0.000000 11 C 4.174102 3.300105 4.508292 3.146202 2.640309 12 C 5.210276 4.756922 5.967143 4.511868 4.033472 13 H 6.188202 5.402175 6.639183 5.000647 4.640052 14 H 5.365877 5.030641 6.244584 4.678968 4.703330 15 H 5.232335 5.283237 6.404809 5.262190 4.211899 16 H 4.523705 3.509200 4.613915 3.488662 2.287713 17 H 4.520889 3.009876 4.279788 2.460744 3.014711 18 C 2.786724 3.130422 4.071895 3.267705 3.479326 19 H 3.707491 4.165057 5.156013 4.149331 4.305231 20 H 3.259008 2.802261 3.785346 2.609216 3.759128 21 H 2.185268 3.411311 4.058130 3.823921 3.843748 22 H 2.808057 3.570035 4.430427 4.076657 2.493287 11 12 13 14 15 11 C 0.000000 12 C 1.526809 0.000000 13 H 2.167070 1.093874 0.000000 14 H 2.183802 1.093025 1.763922 0.000000 15 H 2.173908 1.095104 1.769393 1.770214 0.000000 16 H 1.097627 2.148643 2.447866 3.071944 2.533710 17 H 1.092646 2.172825 2.541774 2.514268 3.083108 18 C 2.543690 3.114172 4.120779 2.861515 3.451260 19 H 2.783035 2.770591 3.784372 2.225353 3.032451 20 H 2.799847 3.522222 4.373607 3.179548 4.123559 21 H 3.509214 4.088306 5.136116 3.833500 4.241685 22 H 2.133295 2.714314 3.696378 3.144366 2.483708 16 17 18 19 20 16 H 0.000000 17 H 1.760078 0.000000 18 C 3.474607 2.747366 0.000000 19 H 3.802081 3.082243 1.092269 0.000000 20 H 3.754951 2.556045 1.091878 1.779120 0.000000 21 H 4.324846 3.771581 1.095305 1.750915 1.776436 22 H 2.489066 3.031877 2.151360 2.487775 3.056900 21 22 21 H 0.000000 22 H 2.514185 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818136 0.587150 -0.008391 2 6 0 0.592245 0.394021 -0.550936 3 7 0 1.442282 1.627650 -0.336119 4 1 0 2.409273 1.290721 -0.508188 5 1 0 1.196981 2.417521 -0.946644 6 1 0 1.409145 1.954439 0.636718 7 6 0 1.491540 -0.781074 -0.016650 8 8 0 2.732248 -0.495077 -0.053017 9 8 0 0.933765 -1.854811 0.322643 10 1 0 0.557686 0.294224 -1.642769 11 6 0 -1.742036 -0.484777 -0.605624 12 6 0 -3.222165 -0.225985 -0.334716 13 1 0 -3.841269 -0.958153 -0.861215 14 1 0 -3.459973 -0.298489 0.729659 15 1 0 -3.514760 0.771347 -0.679635 16 1 0 -1.581103 -0.516262 -1.690933 17 1 0 -1.435332 -1.455945 -0.209845 18 6 0 -0.860533 0.599889 1.519656 19 1 0 -1.879399 0.771244 1.874059 20 1 0 -0.505552 -0.358783 1.903235 21 1 0 -0.246281 1.398002 1.950239 22 1 0 -1.178985 1.560342 -0.378888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5568823 1.0316204 0.8919796 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 491.2716117357 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.74D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998892 -0.046436 -0.007627 -0.000375 Ang= -5.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7394700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1009 259. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 5.53D-13 for 1387 1382. Error on total polarization charges = 0.00614 SCF Done: E(RHF) = -438.961182294 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 217979211 words. Actual scratch disk usage= 194705739 words. GetIJB would need an additional 46498793 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5393664539D-01 E2= -0.1693962744D+00 alpha-beta T2 = 0.3055683090D+00 E2= -0.9749652576D+00 beta-beta T2 = 0.5393664539D-01 E2= -0.1693962744D+00 ANorm= 0.1188882500D+01 E2 = -0.1313757806D+01 EUMP2 = -0.44027494010090D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.72D-03 Max=9.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.36D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=6.95D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=1.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.16D-05 Max=4.15D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.66D-06 Max=8.89D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.04D-06 Max=2.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.81D-07 Max=1.28D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.76D-07 Max=7.75D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-07 Max=1.58D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.95D-08 Max=6.72D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.31D-08 Max=1.79D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.67D-09 Max=3.39D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.36D-10 Max=1.01D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.08D-10 Max=3.08D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.59D-11 Max=1.43D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.84D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001976594 0.000997267 -0.001334290 2 6 0.004506487 -0.000977521 0.006816548 3 7 0.000757345 -0.003423816 -0.004278583 4 1 0.000018586 0.002363707 0.000593214 5 1 -0.001563193 0.002323056 0.000375733 6 1 -0.001492342 -0.001240305 -0.000021989 7 6 -0.001243359 0.000288734 -0.000051264 8 8 -0.002812312 0.002401598 -0.002010123 9 8 0.005115634 -0.004880321 0.000852297 10 1 -0.001240453 0.000582284 -0.001293507 11 6 0.000938823 0.000332987 -0.000718870 12 6 -0.000251744 0.000323346 -0.000165844 13 1 -0.000106216 0.000041131 -0.000108963 14 1 -0.000176068 -0.000192638 -0.000094866 15 1 -0.000095861 -0.000029328 0.000094575 16 1 -0.000051760 0.000075797 0.000006284 17 1 -0.000648337 -0.000161531 -0.000071535 18 6 -0.000003429 -0.000304505 0.000273203 19 1 -0.000032496 0.000391196 0.000077513 20 1 0.000060580 0.000524524 -0.000300423 21 1 0.000222240 0.000189487 0.000766459 22 1 0.000074467 0.000374850 0.000594429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816548 RMS 0.001742812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006824727 RMS 0.001478276 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.25D-03 DEPred=-3.48D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.16D+00 DXNew= 1.2000D+00 3.4738D+00 Trust test= 9.35D-01 RLast= 1.16D+00 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00232 0.00248 0.00277 0.00287 Eigenvalues --- 0.00474 0.03338 0.03373 0.03404 0.04408 Eigenvalues --- 0.04621 0.04754 0.04980 0.05063 0.05371 Eigenvalues --- 0.05381 0.05523 0.05578 0.06013 0.06279 Eigenvalues --- 0.07962 0.08388 0.12235 0.14926 0.15404 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16029 0.16068 0.16410 0.16779 0.17160 Eigenvalues --- 0.19372 0.22081 0.25021 0.26863 0.27642 Eigenvalues --- 0.28516 0.28785 0.29048 0.29909 0.31413 Eigenvalues --- 0.31712 0.31876 0.31900 0.32015 0.32123 Eigenvalues --- 0.32141 0.32225 0.32277 0.32289 0.32331 Eigenvalues --- 0.32354 0.33874 0.44029 0.62280 1.00389 RFO step: Lambda=-2.17431332D-03 EMin= 1.23948807D-03 Quartic linear search produced a step of 0.31497. Iteration 1 RMS(Cart)= 0.08765494 RMS(Int)= 0.00827110 Iteration 2 RMS(Cart)= 0.00973512 RMS(Int)= 0.00018842 Iteration 3 RMS(Cart)= 0.00012562 RMS(Int)= 0.00014741 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87886 0.00109 -0.00042 0.00337 0.00294 2.88180 R2 2.90263 0.00068 0.00089 0.00076 0.00165 2.90428 R3 2.88880 0.00051 -0.00042 0.00185 0.00143 2.89023 R4 2.08263 -0.00045 0.00019 -0.00089 -0.00071 2.08193 R5 2.86002 -0.00332 0.00092 -0.01170 -0.01078 2.84924 R6 2.97297 -0.00270 0.00185 -0.00640 -0.00455 2.96842 R7 2.07290 -0.00018 0.00109 0.00003 0.00112 2.07402 R8 1.96222 0.00106 0.00471 0.00952 0.01423 1.97645 R9 1.94266 -0.00274 0.00073 -0.00326 -0.00253 1.94014 R10 1.94035 -0.00179 0.00086 -0.00097 -0.00011 1.94024 R11 2.40706 -0.00291 0.00561 0.00282 0.00843 2.41549 R12 2.37471 -0.00682 -0.00100 -0.00809 -0.00909 2.36562 R13 2.88525 0.00028 -0.00004 0.00021 0.00016 2.88542 R14 2.07421 -0.00003 -0.00009 0.00015 0.00006 2.07428 R15 2.06480 0.00018 0.00040 0.00151 0.00191 2.06671 R16 2.06712 0.00012 0.00019 0.00057 0.00076 2.06788 R17 2.06552 -0.00017 0.00041 0.00008 0.00049 2.06601 R18 2.06945 -0.00005 0.00026 0.00021 0.00047 2.06992 R19 2.06409 -0.00007 0.00019 0.00025 0.00044 2.06453 R20 2.06335 0.00030 0.00097 0.00210 0.00306 2.06641 R21 2.06983 0.00046 -0.00011 0.00161 0.00150 2.07132 A1 1.90701 0.00159 0.00600 0.01011 0.01599 1.92300 A2 1.96353 -0.00188 -0.00384 -0.01447 -0.01825 1.94528 A3 1.87062 -0.00011 0.00336 -0.00118 0.00205 1.87267 A4 1.95821 0.00020 -0.00464 -0.00049 -0.00503 1.95317 A5 1.86355 -0.00032 -0.00062 0.00514 0.00441 1.86796 A6 1.89610 0.00056 0.00025 0.00177 0.00202 1.89812 A7 1.94560 -0.00134 -0.00167 -0.01065 -0.01195 1.93365 A8 2.09781 -0.00399 -0.00365 -0.03525 -0.03891 2.05890 A9 1.91436 0.00134 -0.00168 0.00206 0.00020 1.91456 A10 1.81272 0.00429 0.00565 0.03012 0.03543 1.84816 A11 1.80609 0.00020 0.00366 0.02352 0.02701 1.83310 A12 1.86303 0.00014 -0.00087 -0.00026 -0.00217 1.86086 A13 1.80806 -0.00036 -0.01043 -0.00659 -0.01708 1.79097 A14 1.99103 -0.00044 0.00062 -0.00168 -0.00105 1.98997 A15 1.95603 -0.00069 0.00251 -0.00501 -0.00257 1.95346 A16 1.95316 0.00101 0.00877 0.01534 0.02412 1.97728 A17 1.86537 -0.00008 -0.00288 -0.00518 -0.00823 1.85714 A18 1.88646 0.00055 0.00117 0.00288 0.00404 1.89049 A19 1.95993 0.00648 0.00206 0.03084 0.03276 1.99269 A20 2.06711 -0.00562 -0.00075 -0.02307 -0.02396 2.04315 A21 2.25480 -0.00084 -0.00174 -0.00748 -0.00936 2.24544 A22 1.97777 0.00095 -0.00236 0.00317 0.00081 1.97858 A23 1.89261 -0.00037 0.00234 -0.00114 0.00121 1.89382 A24 1.88662 0.00014 -0.00123 0.00444 0.00322 1.88984 A25 1.89910 -0.00023 0.00066 -0.00112 -0.00046 1.89864 A26 1.93746 -0.00054 0.00158 -0.00201 -0.00044 1.93702 A27 1.86660 0.00001 -0.00090 -0.00374 -0.00465 1.86195 A28 1.92817 0.00005 0.00139 -0.00027 0.00111 1.92928 A29 1.95245 0.00031 -0.00015 0.00253 0.00238 1.95483 A30 1.93638 -0.00016 -0.00022 -0.00090 -0.00111 1.93527 A31 1.87671 -0.00019 -0.00063 -0.00144 -0.00208 1.87463 A32 1.88258 0.00000 -0.00018 -0.00058 -0.00076 1.88182 A33 1.88493 -0.00002 -0.00025 0.00056 0.00030 1.88523 A34 1.92998 0.00050 0.00069 0.00502 0.00570 1.93567 A35 1.91221 0.00057 -0.00149 0.00268 0.00119 1.91340 A36 1.96435 -0.00044 0.00270 -0.00187 0.00081 1.96516 A37 1.90394 -0.00055 -0.00116 -0.00447 -0.00563 1.89832 A38 1.85589 0.00016 -0.00024 0.00246 0.00219 1.85808 A39 1.89583 -0.00028 -0.00056 -0.00414 -0.00470 1.89114 D1 2.84876 -0.00043 -0.03778 -0.01111 -0.04895 2.79981 D2 -1.30882 0.00114 -0.03431 -0.00725 -0.04139 -1.35021 D3 0.85900 -0.00071 -0.04029 -0.03486 -0.07505 0.78394 D4 -1.24741 -0.00032 -0.04201 -0.01456 -0.05674 -1.30415 D5 0.87820 0.00124 -0.03854 -0.01070 -0.04918 0.82902 D6 3.04602 -0.00060 -0.04452 -0.03831 -0.08284 2.96317 D7 0.83565 -0.00080 -0.04175 -0.02165 -0.06355 0.77210 D8 2.96126 0.00077 -0.03827 -0.01779 -0.05599 2.90527 D9 -1.15411 -0.00108 -0.04425 -0.04540 -0.08966 -1.24377 D10 -2.95325 -0.00057 0.00976 -0.00433 0.00539 -2.94786 D11 -0.84282 -0.00051 0.01072 -0.00449 0.00619 -0.83663 D12 1.17492 -0.00062 0.01024 -0.00715 0.00304 1.17796 D13 1.13983 0.00053 0.01353 0.00723 0.02079 1.16062 D14 -3.03292 0.00059 0.01449 0.00707 0.02158 -3.01134 D15 -1.01518 0.00048 0.01401 0.00441 0.01844 -0.99674 D16 -0.93562 -0.00007 0.01631 0.00209 0.01842 -0.91720 D17 1.17481 -0.00001 0.01727 0.00193 0.01921 1.19402 D18 -3.09063 -0.00012 0.01679 -0.00073 0.01607 -3.07456 D19 3.11057 -0.00063 0.00413 -0.03314 -0.02905 3.08152 D20 -1.07346 -0.00063 0.00217 -0.03379 -0.03167 -1.10513 D21 1.03776 -0.00088 0.00221 -0.03843 -0.03627 1.00149 D22 -1.01380 0.00020 0.00552 -0.03120 -0.02561 -1.03941 D23 1.08537 0.00019 0.00357 -0.03186 -0.02823 1.05713 D24 -3.08660 -0.00006 0.00361 -0.03649 -0.03283 -3.11944 D25 1.04241 0.00028 0.00212 -0.02402 -0.02190 1.02051 D26 3.14157 0.00027 0.00016 -0.02467 -0.02452 3.11705 D27 -1.03040 0.00002 0.00021 -0.02931 -0.02912 -1.05952 D28 2.89103 -0.00236 -0.06451 -0.16636 -0.23083 2.66020 D29 -1.26452 -0.00160 -0.06041 -0.15288 -0.21331 -1.47783 D30 0.88638 -0.00175 -0.05638 -0.15432 -0.21076 0.67562 D31 0.60769 0.00044 -0.06293 -0.13678 -0.19937 0.40832 D32 2.73533 0.00120 -0.05883 -0.12330 -0.18185 2.55347 D33 -1.39696 0.00105 -0.05481 -0.12475 -0.17930 -1.57626 D34 -1.33598 -0.00130 -0.06519 -0.15559 -0.22100 -1.55698 D35 0.79166 -0.00054 -0.06109 -0.14211 -0.20348 0.58817 D36 2.94256 -0.00070 -0.05706 -0.14356 -0.20093 2.74162 D37 -2.61825 0.00004 0.10777 0.02581 0.13388 -2.48438 D38 0.57391 -0.00027 0.12299 0.02056 0.14384 0.71775 D39 -0.42890 -0.00083 0.10794 0.01284 0.12061 -0.30828 D40 2.76326 -0.00114 0.12317 0.00759 0.13058 2.89384 D41 1.47290 0.00118 0.11391 0.05090 0.16469 1.63759 D42 -1.61813 0.00087 0.12914 0.04565 0.17466 -1.44347 D43 3.04409 -0.00017 -0.00349 -0.00304 -0.00653 3.03756 D44 -1.14901 -0.00017 -0.00345 -0.00338 -0.00682 -1.15584 D45 0.95712 -0.00009 -0.00402 -0.00156 -0.00558 0.95154 D46 0.93733 -0.00016 -0.00539 -0.00288 -0.00827 0.92906 D47 3.02741 -0.00016 -0.00535 -0.00322 -0.00856 3.01884 D48 -1.14965 -0.00008 -0.00592 -0.00140 -0.00732 -1.15697 D49 -1.11224 0.00029 -0.00561 0.00354 -0.00207 -1.11431 D50 0.97784 0.00029 -0.00557 0.00320 -0.00237 0.97547 D51 3.08397 0.00037 -0.00614 0.00502 -0.00113 3.08284 Item Value Threshold Converged? Maximum Force 0.006825 0.000450 NO RMS Force 0.001478 0.000300 NO Maximum Displacement 0.414753 0.001800 NO RMS Displacement 0.090742 0.001200 NO Predicted change in Energy=-1.688876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004507 0.071981 -0.024089 2 6 0 -0.025289 -0.028505 1.497439 3 7 0 1.348008 -0.348165 2.031471 4 1 0 1.325167 0.074268 2.987987 5 1 0 1.572021 -1.350095 2.035445 6 1 0 2.084951 0.145200 1.514089 7 6 0 -0.523595 1.219182 2.311341 8 8 0 0.118389 1.426297 3.397073 9 8 0 -1.518947 1.831496 1.862534 10 1 0 -0.653782 -0.874518 1.803726 11 6 0 -1.425756 -0.091352 -0.585666 12 6 0 -1.460853 -0.272122 -2.101418 13 1 0 -2.479020 -0.488873 -2.438752 14 1 0 -1.125554 0.624940 -2.628793 15 1 0 -0.820836 -1.105708 -2.410138 16 1 0 -1.887998 -0.968295 -0.114328 17 1 0 -2.016854 0.776913 -0.281024 18 6 0 0.646895 1.375025 -0.489871 19 1 0 0.711959 1.410451 -1.579860 20 1 0 0.053310 2.226199 -0.145053 21 1 0 1.669698 1.492500 -0.113703 22 1 0 0.590360 -0.775608 -0.400235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524984 0.000000 3 N 2.496226 1.507752 0.000000 4 H 3.292513 2.013958 1.045894 0.000000 5 H 2.957942 2.141833 1.026675 1.731209 0.000000 6 H 2.595609 2.117442 1.026731 1.659722 1.664577 7 C 2.653254 1.570818 2.457194 2.277411 3.326997 8 O 3.681525 2.397019 2.554515 1.857861 3.416933 9 O 2.991449 2.413278 3.605397 3.527532 4.439201 10 H 2.158315 1.097522 2.082325 2.493774 2.287808 11 C 1.536879 2.510894 3.822189 4.512871 4.176282 12 C 2.560205 3.882263 4.997624 5.812395 5.241563 13 H 3.502624 4.661152 5.886326 6.651200 6.096809 14 H 2.889116 4.320111 5.365025 6.152844 5.738710 15 H 2.783267 4.130669 5.000565 5.927684 5.054572 16 H 2.153569 2.636415 3.932016 4.586472 4.091336 17 H 2.147670 2.788900 4.235059 4.727499 4.771815 18 C 1.529445 2.524109 3.133386 3.774589 3.828754 19 H 2.173764 3.476190 4.066816 4.798608 4.629336 20 H 2.158386 2.790635 3.611211 4.008038 4.455438 21 H 2.197468 2.789661 2.844872 3.427910 3.564930 22 H 1.101708 2.130341 2.582621 3.569633 2.688165 6 7 8 9 10 6 H 0.000000 7 C 2.931478 0.000000 8 O 3.009020 1.278224 0.000000 9 O 3.994132 1.251831 2.280322 0.000000 10 H 2.936728 2.158287 2.903232 2.841563 0.000000 11 C 4.097560 3.305154 4.533195 3.114436 2.630302 12 C 5.081218 4.751303 5.967582 4.487928 4.032914 13 H 6.070983 5.413365 6.668678 4.980654 4.634526 14 H 5.263171 5.012026 6.204888 4.667178 4.702995 15 H 5.040628 5.271227 6.404444 5.231659 4.223506 16 H 4.435757 3.539848 4.699958 3.447175 2.282765 17 H 4.521758 3.024199 4.302251 2.440266 2.988540 18 C 2.756145 3.039921 3.923045 3.230022 3.465947 19 H 3.613653 4.087129 5.012229 4.123627 4.305227 20 H 3.348264 2.716757 3.631905 2.580346 3.729901 21 H 2.153453 3.281169 3.838814 3.766681 3.831170 22 H 2.597369 3.545805 4.414827 4.045528 2.532808 11 12 13 14 15 11 C 0.000000 12 C 1.526896 0.000000 13 H 2.168252 1.094276 0.000000 14 H 2.185763 1.093283 1.763112 0.000000 15 H 2.173372 1.095352 1.769429 1.770820 0.000000 16 H 1.097660 2.148403 2.445833 3.072825 2.535442 17 H 1.093658 2.173349 2.543935 2.515856 3.083480 18 C 2.540732 3.122944 4.128389 2.877358 3.463481 19 H 2.795293 2.797175 3.811493 2.256932 3.061026 20 H 2.784388 3.515915 4.364100 3.181622 4.122663 21 H 3.509013 4.106732 5.152044 3.858986 4.269316 22 H 2.137128 2.712010 3.695790 3.142032 2.477933 16 17 18 19 20 16 H 0.000000 17 H 1.757881 0.000000 18 C 3.472444 2.738049 0.000000 19 H 3.816543 3.087842 1.092504 0.000000 20 H 3.738237 2.530711 1.093498 1.777058 0.000000 21 H 4.325819 3.759086 1.096097 1.753172 1.775389 22 H 2.502226 3.036791 2.153242 2.486996 3.060128 21 22 21 H 0.000000 22 H 2.528118 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800421 0.579590 0.015677 2 6 0 0.597286 0.412009 -0.570758 3 7 0 1.418168 1.659430 -0.362409 4 1 0 2.395578 1.288064 -0.336875 5 1 0 1.275721 2.378329 -1.081405 6 1 0 1.244913 2.083341 0.556535 7 6 0 1.479424 -0.776310 -0.044262 8 8 0 2.720498 -0.494331 0.074396 9 8 0 0.906198 -1.874266 0.137361 10 1 0 0.529809 0.294327 -1.659864 11 6 0 -1.761579 -0.447823 -0.602866 12 6 0 -3.228437 -0.178437 -0.275496 13 1 0 -3.877013 -0.870197 -0.821626 14 1 0 -3.440061 -0.303619 0.789780 15 1 0 -3.511029 0.841011 -0.559512 16 1 0 -1.634053 -0.432048 -1.692979 17 1 0 -1.461747 -1.444203 -0.266095 18 6 0 -0.780288 0.495114 1.542654 19 1 0 -1.775051 0.676564 1.956281 20 1 0 -0.447114 -0.499647 1.851174 21 1 0 -0.114793 1.238270 1.996818 22 1 0 -1.161816 1.577712 -0.279122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5543517 1.0409898 0.8982301 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 492.0052820803 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.67D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.019110 -0.004913 0.002525 Ang= -2.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 5.63D-15 for 845 367. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 300. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-10 for 1545 1160. Iteration 2 A*A^-1 deviation from unit magnitude is 1.04D-14 for 300. Iteration 2 A*A^-1 deviation from orthogonality is 8.81D-15 for 1006 261. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 18. Iteration 2 A^-1*A deviation from orthogonality is 1.18D-15 for 1417 104. Error on total polarization charges = 0.00609 SCF Done: E(RHF) = -438.961871750 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0025 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218047475 words. Actual scratch disk usage= 194829811 words. GetIJB would need an additional 46500861 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5399378378D-01 E2= -0.1695290594D+00 alpha-beta T2 = 0.3056737322D+00 E2= -0.9752462345D+00 beta-beta T2 = 0.5399378378D-01 E2= -0.1695290594D+00 ANorm= 0.1188974895D+01 E2 = -0.1314304353D+01 EUMP2 = -0.44027617610373D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.73D-03 Max=8.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=6.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=1.28D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.15D-05 Max=3.98D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.59D-06 Max=7.38D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.93D-06 Max=3.15D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.94D-07 Max=7.94D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.05D-07 Max=4.74D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.48D-08 Max=5.97D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.22D-08 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.61D-09 Max=4.57D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.39D-10 Max=1.15D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.05D-10 Max=2.83D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.17D-11 Max=1.08D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.68D-11 Max=2.52D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002854389 0.002689493 -0.002635549 2 6 -0.000560725 -0.001452190 0.003548738 3 7 -0.001006884 0.004562246 0.000555185 4 1 -0.000200412 -0.001724782 0.001113079 5 1 -0.000451538 0.002621823 0.001869599 6 1 -0.001035525 -0.001919163 -0.000546505 7 6 0.003747829 -0.000424134 0.007485138 8 8 -0.000507483 -0.003667948 -0.008507629 9 8 0.000499775 -0.001078455 -0.001611863 10 1 0.000724850 0.000578272 -0.000510352 11 6 0.000585087 0.000359495 0.000016333 12 6 -0.000049954 0.000125128 -0.000474169 13 1 0.000064513 0.000062393 0.000159349 14 1 0.000097034 -0.000184097 0.000186490 15 1 -0.000187922 0.000124850 -0.000005974 16 1 0.000233123 -0.000190548 -0.000000023 17 1 0.000234339 -0.000593329 -0.000283021 18 6 0.000257645 0.000729395 -0.000826677 19 1 0.000106142 -0.000167799 0.000029567 20 1 0.000537172 -0.000753137 -0.000384489 21 1 0.000016104 0.000257534 0.000402395 22 1 -0.000248782 0.000044956 0.000420378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507629 RMS 0.001927028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008075837 RMS 0.001592287 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.24D-03 DEPred=-1.69D-03 R= 7.32D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-01 DXNew= 2.0182D+00 2.2490D+00 Trust test= 7.32D-01 RLast= 7.50D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00233 0.00251 0.00278 0.00288 Eigenvalues --- 0.00472 0.03383 0.03433 0.03514 0.04410 Eigenvalues --- 0.04630 0.04743 0.04888 0.05073 0.05344 Eigenvalues --- 0.05360 0.05520 0.05552 0.06008 0.06415 Eigenvalues --- 0.08117 0.08466 0.12240 0.14910 0.15784 Eigenvalues --- 0.15990 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16100 0.16457 0.16852 0.17167 Eigenvalues --- 0.20040 0.22051 0.24494 0.26607 0.28305 Eigenvalues --- 0.28599 0.28790 0.28992 0.30193 0.31680 Eigenvalues --- 0.31760 0.31860 0.31915 0.32071 0.32139 Eigenvalues --- 0.32217 0.32259 0.32274 0.32293 0.32326 Eigenvalues --- 0.32738 0.39053 0.43871 0.66386 0.97846 RFO step: Lambda=-1.34607477D-03 EMin= 1.32274994D-03 Quartic linear search produced a step of 0.05873. Iteration 1 RMS(Cart)= 0.05435101 RMS(Int)= 0.00291301 Iteration 2 RMS(Cart)= 0.00304244 RMS(Int)= 0.00005055 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00005011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88180 0.00353 0.00017 0.01053 0.01070 2.89251 R2 2.90428 -0.00072 0.00010 -0.00489 -0.00479 2.89949 R3 2.89023 0.00068 0.00008 0.00276 0.00285 2.89308 R4 2.08193 -0.00031 -0.00004 -0.00131 -0.00135 2.08057 R5 2.84924 -0.00214 -0.00063 -0.01076 -0.01139 2.83785 R6 2.96842 -0.00666 -0.00027 -0.01554 -0.01581 2.95261 R7 2.07402 -0.00101 0.00007 -0.00320 -0.00313 2.07088 R8 1.97645 0.00033 0.00084 0.00704 0.00787 1.98433 R9 1.94014 -0.00265 -0.00015 -0.00510 -0.00525 1.93488 R10 1.94024 -0.00138 -0.00001 -0.00162 -0.00162 1.93862 R11 2.41549 -0.00808 0.00050 -0.00662 -0.00613 2.40936 R12 2.36562 -0.00035 -0.00053 -0.00119 -0.00172 2.36390 R13 2.88542 0.00011 0.00001 -0.00087 -0.00086 2.88456 R14 2.07428 0.00006 0.00000 -0.00022 -0.00022 2.07406 R15 2.06671 -0.00068 0.00011 -0.00128 -0.00117 2.06554 R16 2.06788 -0.00012 0.00004 -0.00084 -0.00080 2.06708 R17 2.06601 -0.00022 0.00003 -0.00079 -0.00076 2.06525 R18 2.06992 -0.00020 0.00003 -0.00092 -0.00089 2.06903 R19 2.06453 -0.00003 0.00003 -0.00027 -0.00024 2.06429 R20 2.06641 -0.00100 0.00018 -0.00199 -0.00181 2.06461 R21 2.07132 0.00018 0.00009 0.00062 0.00070 2.07203 A1 1.92300 0.00055 0.00094 0.00823 0.00915 1.93216 A2 1.94528 0.00031 -0.00107 0.00094 -0.00017 1.94511 A3 1.87267 -0.00056 0.00012 -0.00701 -0.00689 1.86578 A4 1.95317 -0.00019 -0.00030 0.00207 0.00175 1.95493 A5 1.86796 -0.00010 0.00026 -0.00156 -0.00129 1.86667 A6 1.89812 -0.00006 0.00012 -0.00339 -0.00328 1.89484 A7 1.93365 0.00403 -0.00070 0.00430 0.00324 1.93689 A8 2.05890 0.00106 -0.00229 -0.01316 -0.01556 2.04333 A9 1.91456 -0.00103 0.00001 0.01111 0.01107 1.92563 A10 1.84816 -0.00560 0.00208 -0.02192 -0.01999 1.82817 A11 1.83310 0.00009 0.00159 0.01216 0.01372 1.84683 A12 1.86086 0.00120 -0.00013 0.00985 0.00984 1.87070 A13 1.79097 0.00057 -0.00100 -0.00499 -0.00600 1.78497 A14 1.98997 0.00075 -0.00006 0.00093 0.00086 1.99084 A15 1.95346 -0.00029 -0.00015 -0.00050 -0.00065 1.95281 A16 1.97728 -0.00162 0.00142 -0.00696 -0.00556 1.97172 A17 1.85714 0.00093 -0.00048 0.01248 0.01199 1.86913 A18 1.89049 -0.00031 0.00024 -0.00035 -0.00011 1.89038 A19 1.99269 -0.00528 0.00192 0.00074 0.00261 1.99529 A20 2.04315 0.00042 -0.00141 -0.01032 -0.01179 2.03137 A21 2.24544 0.00493 -0.00055 0.01079 0.01018 2.25562 A22 1.97858 0.00029 0.00005 -0.00059 -0.00054 1.97803 A23 1.89382 -0.00022 0.00007 -0.00135 -0.00128 1.89254 A24 1.88984 0.00004 0.00019 0.00175 0.00194 1.89177 A25 1.89864 0.00002 -0.00003 0.00184 0.00181 1.90046 A26 1.93702 -0.00025 -0.00003 -0.00149 -0.00151 1.93550 A27 1.86195 0.00010 -0.00027 -0.00016 -0.00043 1.86152 A28 1.92928 -0.00019 0.00007 -0.00221 -0.00215 1.92714 A29 1.95483 -0.00011 0.00014 0.00047 0.00061 1.95544 A30 1.93527 0.00015 -0.00007 0.00038 0.00031 1.93558 A31 1.87463 0.00016 -0.00012 0.00095 0.00082 1.87546 A32 1.88182 0.00002 -0.00004 0.00024 0.00020 1.88202 A33 1.88523 -0.00002 0.00002 0.00024 0.00025 1.88548 A34 1.93567 -0.00013 0.00033 0.00158 0.00191 1.93758 A35 1.91340 0.00003 0.00007 0.00060 0.00066 1.91407 A36 1.96516 0.00007 0.00005 -0.00047 -0.00043 1.96474 A37 1.89832 0.00006 -0.00033 -0.00112 -0.00145 1.89686 A38 1.85808 0.00011 0.00013 0.00256 0.00269 1.86077 A39 1.89114 -0.00015 -0.00028 -0.00325 -0.00353 1.88761 D1 2.79981 0.00159 -0.00287 0.01867 0.01581 2.81561 D2 -1.35021 -0.00179 -0.00243 -0.01809 -0.02052 -1.37073 D3 0.78394 -0.00024 -0.00441 -0.00516 -0.00961 0.77434 D4 -1.30415 0.00198 -0.00333 0.02808 0.02476 -1.27939 D5 0.82902 -0.00141 -0.00289 -0.00869 -0.01157 0.81746 D6 2.96317 0.00015 -0.00487 0.00424 -0.00065 2.96252 D7 0.77210 0.00174 -0.00373 0.02014 0.01643 0.78853 D8 2.90527 -0.00165 -0.00329 -0.01663 -0.01990 2.88537 D9 -1.24377 -0.00009 -0.00527 -0.00370 -0.00898 -1.25275 D10 -2.94786 0.00024 0.00032 -0.00885 -0.00852 -2.95638 D11 -0.83663 0.00031 0.00036 -0.00785 -0.00748 -0.84411 D12 1.17796 0.00033 0.00018 -0.00782 -0.00763 1.17033 D13 1.16062 -0.00044 0.00122 -0.01767 -0.01646 1.14416 D14 -3.01134 -0.00037 0.00127 -0.01667 -0.01541 -3.02675 D15 -0.99674 -0.00035 0.00108 -0.01664 -0.01557 -1.01231 D16 -0.91720 -0.00019 0.00108 -0.01374 -0.01265 -0.92985 D17 1.19402 -0.00013 0.00113 -0.01273 -0.01160 1.18242 D18 -3.07456 -0.00010 0.00094 -0.01271 -0.01176 -3.08632 D19 3.08152 -0.00057 -0.00171 -0.04683 -0.04853 3.03298 D20 -1.10513 -0.00055 -0.00186 -0.04684 -0.04870 -1.15383 D21 1.00149 -0.00067 -0.00213 -0.05087 -0.05299 0.94850 D22 -1.03941 0.00025 -0.00150 -0.03382 -0.03532 -1.07473 D23 1.05713 0.00027 -0.00166 -0.03383 -0.03549 1.02164 D24 -3.11944 0.00015 -0.00193 -0.03785 -0.03978 3.12397 D25 1.02051 -0.00003 -0.00129 -0.03666 -0.03795 0.98256 D26 3.11705 -0.00001 -0.00144 -0.03668 -0.03812 3.07893 D27 -1.05952 -0.00013 -0.00171 -0.04070 -0.04241 -1.10193 D28 2.66020 0.00027 -0.01356 -0.12393 -0.13751 2.52270 D29 -1.47783 -0.00092 -0.01253 -0.13532 -0.14787 -1.62570 D30 0.67562 -0.00099 -0.01238 -0.13547 -0.14787 0.52775 D31 0.40832 0.00024 -0.01171 -0.09441 -0.10614 0.30219 D32 2.55347 -0.00094 -0.01068 -0.10581 -0.11650 2.43698 D33 -1.57626 -0.00101 -0.01053 -0.10596 -0.11650 -1.69276 D34 -1.55698 0.00115 -0.01298 -0.10156 -0.11451 -1.67148 D35 0.58817 -0.00003 -0.01195 -0.11295 -0.12487 0.46331 D36 2.74162 -0.00011 -0.01180 -0.11310 -0.12487 2.61675 D37 -2.48438 0.00083 0.00786 0.11258 0.12032 -2.36406 D38 0.71775 -0.00061 0.00845 0.09298 0.10131 0.81906 D39 -0.30828 0.00226 0.00708 0.09047 0.09770 -0.21058 D40 2.89384 0.00081 0.00767 0.07088 0.07869 2.97253 D41 1.63759 0.00045 0.00967 0.09885 0.10851 1.74610 D42 -1.44347 -0.00099 0.01026 0.07925 0.08949 -1.35397 D43 3.03756 0.00000 -0.00038 0.00926 0.00887 3.04644 D44 -1.15584 0.00000 -0.00040 0.00926 0.00886 -1.14698 D45 0.95154 0.00000 -0.00033 0.01015 0.00982 0.96136 D46 0.92906 0.00007 -0.00049 0.01006 0.00957 0.93863 D47 3.01884 0.00007 -0.00050 0.01006 0.00956 3.02840 D48 -1.15697 0.00008 -0.00043 0.01095 0.01052 -1.14645 D49 -1.11431 0.00008 -0.00012 0.01000 0.00987 -1.10444 D50 0.97547 0.00008 -0.00014 0.01000 0.00986 0.98533 D51 3.08284 0.00008 -0.00007 0.01089 0.01082 3.09366 Item Value Threshold Converged? Maximum Force 0.008076 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.236510 0.001800 NO RMS Displacement 0.054330 0.001200 NO Predicted change in Energy=-7.927063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015693 0.065140 -0.020927 2 6 0 -0.032064 -0.051253 1.505202 3 7 0 1.341260 -0.345763 2.036637 4 1 0 1.350273 0.188932 2.940322 5 1 0 1.535946 -1.343307 2.160601 6 1 0 2.075318 0.054440 1.442153 7 6 0 -0.509430 1.200776 2.308822 8 8 0 0.216624 1.485518 3.317456 9 8 0 -1.560072 1.750112 1.909843 10 1 0 -0.659691 -0.894089 1.816056 11 6 0 -1.430129 -0.098357 -0.592636 12 6 0 -1.454585 -0.250020 -2.111327 13 1 0 -2.470863 -0.459281 -2.457598 14 1 0 -1.115170 0.656067 -2.619454 15 1 0 -0.814070 -1.078264 -2.431517 16 1 0 -1.887056 -0.987392 -0.139385 17 1 0 -2.030951 0.758327 -0.276665 18 6 0 0.639414 1.371993 -0.475661 19 1 0 0.746683 1.398989 -1.562422 20 1 0 0.024687 2.219533 -0.163513 21 1 0 1.644242 1.506639 -0.058006 22 1 0 0.583091 -0.777530 -0.399803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530648 0.000000 3 N 2.498746 1.501725 0.000000 4 H 3.263462 2.007016 1.050060 0.000000 5 H 3.024958 2.134855 1.023897 1.729218 0.000000 6 H 2.552067 2.110973 1.025872 1.669817 1.661561 7 C 2.638405 1.562454 2.427122 2.209326 3.267705 8 O 3.635416 2.389095 2.501778 1.763102 3.328841 9 O 2.992007 2.396551 3.581410 3.459665 4.383771 10 H 2.170106 1.095865 2.086414 2.544968 2.267450 11 C 1.534344 2.521454 3.828170 4.504993 4.234125 12 C 2.557246 3.891318 5.003151 5.794745 5.328032 13 H 3.498606 4.670975 5.894346 6.645209 6.177684 14 H 2.882774 4.322755 5.358815 6.099814 5.820210 15 H 2.784910 4.142951 5.014619 5.928475 5.165305 16 H 2.150315 2.649909 3.945730 4.620458 4.139270 17 H 2.146433 2.797502 4.235822 4.701691 4.804153 18 C 1.530952 2.529887 3.123286 3.684277 3.889280 19 H 2.176368 3.481374 4.043625 4.701411 4.690845 20 H 2.159484 2.818563 3.626950 3.938821 4.514337 21 H 2.198791 2.771398 2.812600 3.288274 3.613328 22 H 1.100992 2.129540 2.587950 3.560766 2.789930 6 7 8 9 10 6 H 0.000000 7 C 2.957385 0.000000 8 O 3.003247 1.274980 0.000000 9 O 4.038576 1.250921 2.282111 0.000000 10 H 2.918867 2.157281 2.946975 2.794867 0.000000 11 C 4.056091 3.309667 4.528717 3.113860 2.651144 12 C 5.017981 4.747194 5.939421 4.492378 4.058451 13 H 6.011633 5.414958 6.660036 4.978503 4.661923 14 H 5.199790 4.995151 6.140730 4.680748 4.720614 15 H 4.963557 5.268553 6.378558 5.234848 4.254366 16 H 4.391706 3.560850 4.742415 3.435138 2.310602 17 H 4.506799 3.032414 4.300943 2.446667 2.998386 18 C 2.734187 3.017036 3.818295 3.266702 3.474877 19 H 3.549726 4.074757 4.909344 4.183423 4.318589 20 H 3.386869 2.726828 3.562690 2.651532 3.752560 21 H 2.131945 3.214613 3.665008 3.768201 3.818863 22 H 2.512313 3.527599 4.367345 4.039379 2.543251 11 12 13 14 15 11 C 0.000000 12 C 1.526441 0.000000 13 H 2.165981 1.093854 0.000000 14 H 2.185486 1.092882 1.762982 0.000000 15 H 2.172839 1.094883 1.768837 1.770278 0.000000 16 H 1.097543 2.149257 2.448233 3.073680 2.532475 17 H 1.093038 2.171392 2.536248 2.517493 3.081761 18 C 2.541382 3.113063 4.117701 2.861287 3.455683 19 H 2.814434 2.804658 3.821925 2.266218 3.054187 20 H 2.770063 3.475761 4.320491 3.126555 4.089354 21 H 3.509074 4.111533 5.153346 3.859902 4.284691 22 H 2.133428 2.712877 3.696274 3.141041 2.484021 16 17 18 19 20 16 H 0.000000 17 H 1.757010 0.000000 18 C 3.473158 2.747186 0.000000 19 H 3.828372 3.127118 1.092376 0.000000 20 H 3.733592 2.524594 1.092543 1.775251 0.000000 21 H 4.323989 3.756970 1.096469 1.755126 1.772655 22 H 2.492687 3.034342 2.151598 2.472990 3.057782 21 22 21 H 0.000000 22 H 2.541711 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794106 0.575619 -0.003091 2 6 0 0.600084 0.391079 -0.607295 3 7 0 1.438281 1.621529 -0.410831 4 1 0 2.395417 1.217528 -0.258189 5 1 0 1.402826 2.280302 -1.193854 6 1 0 1.183417 2.125108 0.445829 7 6 0 1.470614 -0.777381 -0.043256 8 8 0 2.684399 -0.463391 0.188499 9 8 0 0.904116 -1.886553 0.073449 10 1 0 0.529291 0.247901 -1.691457 11 6 0 -1.777622 -0.447835 -0.585714 12 6 0 -3.232875 -0.160986 -0.225190 13 1 0 -3.898547 -0.858871 -0.741284 14 1 0 -3.417655 -0.263822 0.847038 15 1 0 -3.516025 0.854136 -0.522042 16 1 0 -1.675035 -0.444674 -1.678448 17 1 0 -1.480788 -1.443445 -0.246034 18 6 0 -0.752498 0.525030 1.526459 19 1 0 -1.728846 0.765899 1.953087 20 1 0 -0.465231 -0.477035 1.853554 21 1 0 -0.039205 1.240848 1.951973 22 1 0 -1.147281 1.571805 -0.311416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5770036 1.0451591 0.9043535 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.2456008517 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.54D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007925 -0.001270 0.003070 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7328907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 90. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1161 267. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 1.03D-12 for 1549 1538. Error on total polarization charges = 0.00612 SCF Done: E(RHF) = -438.962738752 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218021876 words. Actual scratch disk usage= 194748404 words. GetIJB would need an additional 46501311 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5396655716D-01 E2= -0.1696479666D+00 alpha-beta T2 = 0.3051364328D+00 E2= -0.9749074643D+00 beta-beta T2 = 0.5396655716D-01 E2= -0.1696479666D+00 ANorm= 0.1188726019D+01 E2 = -0.1314203398D+01 EUMP2 = -0.44027694214967D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=8.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.37D-04 Max=6.49D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.63D-04 Max=1.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.09D-05 Max=4.37D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.47D-06 Max=7.21D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.83D-06 Max=3.29D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.42D-07 Max=8.33D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.19D-07 Max=3.23D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.10D-08 Max=1.95D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.85D-08 Max=4.26D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=1.80D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.33D-09 Max=4.63D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.87D-10 Max=9.51D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.86D-10 Max=3.32D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=6.44D-11 Max=8.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032419 0.001577458 -0.000850213 2 6 0.000132335 -0.000059068 0.001903343 3 7 0.002534320 -0.000079748 -0.002453400 4 1 -0.000403873 -0.000422635 0.001849025 5 1 0.000520147 0.000586976 0.000811234 6 1 -0.000243815 -0.001738545 0.000061822 7 6 0.000182523 -0.000077187 0.001339192 8 8 -0.001217912 0.000111592 -0.002131037 9 8 -0.000722618 0.001117125 0.000130901 10 1 0.000211067 -0.000122340 -0.001221592 11 6 0.000143681 0.000265726 0.000529886 12 6 -0.000207382 -0.000064553 -0.000320401 13 1 -0.000142542 -0.000018572 -0.000082294 14 1 0.000092298 0.000058651 0.000125348 15 1 0.000040624 -0.000075870 -0.000105415 16 1 0.000059887 -0.000217036 -0.000081646 17 1 0.000001716 -0.000227898 -0.000075492 18 6 0.000202423 -0.000188897 0.000141431 19 1 0.000020602 -0.000332415 0.000094387 20 1 0.000005124 0.000088344 0.000087389 21 1 -0.000222972 0.000147328 -0.000010233 22 1 0.000046787 -0.000328434 0.000257767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534320 RMS 0.000787094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611986 RMS 0.000569189 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -7.66D-04 DEPred=-7.93D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 3.3941D+00 1.4350D+00 Trust test= 9.66D-01 RLast= 4.78D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00235 0.00251 0.00278 0.00287 Eigenvalues --- 0.00473 0.03304 0.03389 0.03837 0.04322 Eigenvalues --- 0.04642 0.04745 0.04880 0.05083 0.05338 Eigenvalues --- 0.05356 0.05533 0.05542 0.05956 0.06384 Eigenvalues --- 0.07928 0.08423 0.12230 0.14917 0.15716 Eigenvalues --- 0.15806 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16017 0.16154 0.16410 0.16898 0.17239 Eigenvalues --- 0.20042 0.22042 0.24654 0.26743 0.28290 Eigenvalues --- 0.28773 0.28967 0.28991 0.30980 0.31575 Eigenvalues --- 0.31718 0.31873 0.31960 0.32084 0.32137 Eigenvalues --- 0.32213 0.32235 0.32277 0.32308 0.32342 Eigenvalues --- 0.33186 0.40674 0.46895 0.62412 0.98090 RFO step: Lambda=-3.99570575D-04 EMin= 1.28458959D-03 Quartic linear search produced a step of 0.17631. Iteration 1 RMS(Cart)= 0.04742634 RMS(Int)= 0.00180297 Iteration 2 RMS(Cart)= 0.00190649 RMS(Int)= 0.00001849 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00001836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89251 0.00034 0.00189 0.00328 0.00517 2.89768 R2 2.89949 0.00004 -0.00084 -0.00081 -0.00166 2.89783 R3 2.89308 -0.00034 0.00050 -0.00081 -0.00031 2.89277 R4 2.08057 0.00019 -0.00024 0.00029 0.00006 2.08063 R5 2.83785 0.00261 -0.00201 0.00672 0.00472 2.84257 R6 2.95261 0.00113 -0.00279 0.00189 -0.00090 2.95171 R7 2.07088 -0.00037 -0.00055 -0.00176 -0.00231 2.06857 R8 1.98433 0.00138 0.00139 0.00792 0.00931 1.99364 R9 1.93488 -0.00037 -0.00093 -0.00249 -0.00342 1.93147 R10 1.93862 -0.00089 -0.00029 -0.00343 -0.00372 1.93490 R11 2.40936 -0.00236 -0.00108 -0.00374 -0.00482 2.40454 R12 2.36390 0.00106 -0.00030 0.00057 0.00026 2.36416 R13 2.88456 0.00040 -0.00015 0.00123 0.00108 2.88564 R14 2.07406 0.00012 -0.00004 0.00020 0.00017 2.07422 R15 2.06554 -0.00020 -0.00021 -0.00083 -0.00103 2.06451 R16 2.06708 0.00016 -0.00014 0.00032 0.00017 2.06726 R17 2.06525 0.00002 -0.00013 -0.00011 -0.00025 2.06500 R18 2.06903 0.00011 -0.00016 0.00015 0.00000 2.06903 R19 2.06429 -0.00010 -0.00004 -0.00046 -0.00051 2.06378 R20 2.06461 0.00009 -0.00032 0.00015 -0.00017 2.06443 R21 2.07203 -0.00019 0.00012 -0.00058 -0.00046 2.07157 A1 1.93216 -0.00003 0.00161 0.00364 0.00526 1.93741 A2 1.94511 -0.00001 -0.00003 -0.00084 -0.00090 1.94421 A3 1.86578 -0.00015 -0.00122 -0.00520 -0.00641 1.85937 A4 1.95493 0.00018 0.00031 0.00216 0.00245 1.95738 A5 1.86667 -0.00005 -0.00023 -0.00104 -0.00126 1.86541 A6 1.89484 0.00005 -0.00058 0.00085 0.00026 1.89510 A7 1.93689 0.00026 0.00057 0.00357 0.00413 1.94102 A8 2.04333 -0.00158 -0.00274 -0.01491 -0.01770 2.02564 A9 1.92563 -0.00007 0.00195 -0.00845 -0.00652 1.91911 A10 1.82817 0.00155 -0.00352 0.01404 0.01050 1.83866 A11 1.84683 -0.00050 0.00242 0.00143 0.00380 1.85063 A12 1.87070 0.00047 0.00173 0.00675 0.00838 1.87908 A13 1.78497 -0.00008 -0.00106 -0.00527 -0.00634 1.77863 A14 1.99084 0.00075 0.00015 0.00268 0.00282 1.99365 A15 1.95281 0.00066 -0.00012 0.00697 0.00684 1.95965 A16 1.97172 -0.00093 -0.00098 -0.00973 -0.01073 1.96099 A17 1.86913 0.00059 0.00211 0.01314 0.01525 1.88438 A18 1.89038 -0.00092 -0.00002 -0.00670 -0.00672 1.88366 A19 1.99529 -0.00002 0.00046 0.00366 0.00410 1.99939 A20 2.03137 0.00097 -0.00208 -0.00005 -0.00214 2.02922 A21 2.25562 -0.00092 0.00179 -0.00348 -0.00170 2.25391 A22 1.97803 0.00025 -0.00010 0.00050 0.00041 1.97844 A23 1.89254 -0.00009 -0.00023 -0.00032 -0.00055 1.89199 A24 1.89177 0.00001 0.00034 0.00101 0.00135 1.89312 A25 1.90046 -0.00009 0.00032 -0.00023 0.00009 1.90054 A26 1.93550 -0.00016 -0.00027 -0.00087 -0.00114 1.93436 A27 1.86152 0.00007 -0.00008 -0.00011 -0.00019 1.86133 A28 1.92714 0.00008 -0.00038 0.00058 0.00020 1.92734 A29 1.95544 -0.00025 0.00011 -0.00181 -0.00170 1.95374 A30 1.93558 0.00014 0.00005 0.00087 0.00093 1.93651 A31 1.87546 0.00008 0.00015 0.00055 0.00070 1.87615 A32 1.88202 -0.00006 0.00004 0.00011 0.00014 1.88217 A33 1.88548 0.00002 0.00004 -0.00027 -0.00022 1.88526 A34 1.93758 -0.00044 0.00034 -0.00243 -0.00209 1.93549 A35 1.91407 0.00008 0.00012 0.00060 0.00072 1.91479 A36 1.96474 0.00020 -0.00008 0.00174 0.00167 1.96640 A37 1.89686 0.00021 -0.00026 0.00108 0.00082 1.89768 A38 1.86077 0.00009 0.00047 0.00104 0.00151 1.86228 A39 1.88761 -0.00014 -0.00062 -0.00202 -0.00264 1.88497 D1 2.81561 -0.00072 0.00279 -0.03064 -0.02786 2.78776 D2 -1.37073 0.00041 -0.00362 -0.01988 -0.02353 -1.39426 D3 0.77434 -0.00022 -0.00169 -0.02935 -0.03102 0.74332 D4 -1.27939 -0.00052 0.00437 -0.02571 -0.02136 -1.30074 D5 0.81746 0.00061 -0.00204 -0.01495 -0.01703 0.80042 D6 2.96252 -0.00002 -0.00012 -0.02443 -0.02451 2.93801 D7 0.78853 -0.00056 0.00290 -0.02834 -0.02544 0.76309 D8 2.88537 0.00057 -0.00351 -0.01758 -0.02111 2.86426 D9 -1.25275 -0.00006 -0.00158 -0.02706 -0.02860 -1.28134 D10 -2.95638 0.00003 -0.00150 -0.02558 -0.02708 -2.98346 D11 -0.84411 0.00002 -0.00132 -0.02578 -0.02709 -0.87120 D12 1.17033 0.00006 -0.00135 -0.02555 -0.02689 1.14344 D13 1.14416 -0.00006 -0.00290 -0.02885 -0.03176 1.11240 D14 -3.02675 -0.00008 -0.00272 -0.02905 -0.03177 -3.05852 D15 -1.01231 -0.00004 -0.00274 -0.02882 -0.03157 -1.04388 D16 -0.92985 -0.00019 -0.00223 -0.03046 -0.03268 -0.96254 D17 1.18242 -0.00021 -0.00205 -0.03065 -0.03270 1.14973 D18 -3.08632 -0.00017 -0.00207 -0.03042 -0.03250 -3.11882 D19 3.03298 -0.00016 -0.00856 -0.02954 -0.03809 2.99489 D20 -1.15383 -0.00012 -0.00859 -0.02935 -0.03793 -1.19176 D21 0.94850 -0.00011 -0.00934 -0.03035 -0.03969 0.90881 D22 -1.07473 -0.00008 -0.00623 -0.02375 -0.02998 -1.10471 D23 1.02164 -0.00004 -0.00626 -0.02356 -0.02982 0.99182 D24 3.12397 -0.00003 -0.00701 -0.02456 -0.03158 3.09239 D25 0.98256 0.00000 -0.00669 -0.02321 -0.02990 0.95266 D26 3.07893 0.00004 -0.00672 -0.02303 -0.02974 3.04919 D27 -1.10193 0.00005 -0.00748 -0.02403 -0.03150 -1.13343 D28 2.52270 0.00030 -0.02424 -0.06023 -0.08448 2.43822 D29 -1.62570 -0.00050 -0.02607 -0.07418 -0.10024 -1.72594 D30 0.52775 -0.00062 -0.02607 -0.07552 -0.10159 0.42616 D31 0.30219 0.00103 -0.01871 -0.05356 -0.07228 0.22990 D32 2.43698 0.00024 -0.02054 -0.06750 -0.08805 2.34893 D33 -1.69276 0.00011 -0.02054 -0.06885 -0.08940 -1.78216 D34 -1.67148 0.00005 -0.02019 -0.06757 -0.08775 -1.75924 D35 0.46331 -0.00074 -0.02202 -0.08152 -0.10352 0.35978 D36 2.61675 -0.00086 -0.02202 -0.08286 -0.10487 2.51188 D37 -2.36406 0.00000 0.02121 0.06324 0.08442 -2.27964 D38 0.81906 -0.00061 0.01786 0.06042 0.07825 0.89731 D39 -0.21058 0.00052 0.01723 0.06918 0.08638 -0.12420 D40 2.97253 -0.00009 0.01387 0.06637 0.08021 3.05274 D41 1.74610 0.00084 0.01913 0.07975 0.09893 1.84503 D42 -1.35397 0.00023 0.01578 0.07693 0.09276 -1.26121 D43 3.04644 0.00002 0.00156 0.00734 0.00890 3.05534 D44 -1.14698 0.00000 0.00156 0.00724 0.00880 -1.13818 D45 0.96136 -0.00005 0.00173 0.00626 0.00799 0.96935 D46 0.93863 0.00003 0.00169 0.00758 0.00927 0.94790 D47 3.02840 0.00002 0.00169 0.00748 0.00917 3.03757 D48 -1.14645 -0.00003 0.00185 0.00651 0.00836 -1.13809 D49 -1.10444 0.00009 0.00174 0.00836 0.01011 -1.09433 D50 0.98533 0.00008 0.00174 0.00826 0.01000 0.99533 D51 3.09366 0.00003 0.00191 0.00729 0.00920 3.10286 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.225298 0.001800 NO RMS Displacement 0.047394 0.001200 NO Predicted change in Energy=-2.413114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018724 0.064557 -0.016371 2 6 0 -0.030826 -0.054270 1.512355 3 7 0 1.340504 -0.368482 2.044714 4 1 0 1.383231 0.237376 2.907331 5 1 0 1.492078 -1.356943 2.255983 6 1 0 2.082937 -0.064783 1.408362 7 6 0 -0.497756 1.213948 2.295537 8 8 0 0.277328 1.566777 3.240965 9 8 0 -1.587514 1.714610 1.939281 10 1 0 -0.671765 -0.887617 1.817262 11 6 0 -1.427932 -0.117430 -0.593030 12 6 0 -1.449188 -0.228621 -2.115841 13 1 0 -2.461962 -0.443989 -2.468858 14 1 0 -1.123234 0.696568 -2.597383 15 1 0 -0.795454 -1.037295 -2.458543 16 1 0 -1.862818 -1.029341 -0.163978 17 1 0 -2.050095 0.714764 -0.255537 18 6 0 0.625139 1.377401 -0.469360 19 1 0 0.764481 1.389518 -1.552474 20 1 0 -0.014279 2.217477 -0.188529 21 1 0 1.613071 1.539545 -0.022807 22 1 0 0.590543 -0.772561 -0.390903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533385 0.000000 3 N 2.506611 1.504221 0.000000 4 H 3.247057 2.007628 1.054986 0.000000 5 H 3.076813 2.137563 1.022088 1.725675 0.000000 6 H 2.542355 2.116345 1.023906 1.681605 1.654464 7 C 2.625927 1.561978 2.438483 2.205923 3.251228 8 O 3.599243 2.389737 2.511292 1.761148 3.315712 9 O 3.001392 2.394678 3.594952 3.456106 4.361035 10 H 2.166866 1.094641 2.090565 2.583963 2.257202 11 C 1.533467 2.527556 3.832096 4.503449 4.263769 12 C 2.557333 3.899481 5.011203 5.785499 5.388599 13 H 3.498961 4.681065 5.902270 6.644786 6.228327 14 H 2.877673 4.318224 5.362220 6.065896 5.883190 15 H 2.789550 4.161613 5.028812 5.929928 5.249927 16 H 2.149206 2.667780 3.946686 4.644819 4.149562 17 H 2.146262 2.791829 4.238012 4.692480 4.811102 18 C 1.530790 2.531238 3.143314 3.643680 3.956730 19 H 2.174521 3.479973 4.045013 4.647596 4.751504 20 H 2.159797 2.837977 3.675595 3.931690 4.584892 21 H 2.199634 2.756695 2.826571 3.214682 3.687433 22 H 1.101021 2.127071 2.580301 3.539304 2.856619 6 7 8 9 10 6 H 0.000000 7 C 3.013670 0.000000 8 O 3.046415 1.272430 0.000000 9 O 4.113432 1.251061 2.279006 0.000000 10 H 2.903900 2.162314 2.991948 2.761353 0.000000 11 C 4.041601 3.313852 4.521502 3.129606 2.640925 12 C 4.992269 4.737771 5.907594 4.498810 4.062999 13 H 5.986046 5.413532 6.644469 4.985569 4.666095 14 H 5.187020 4.959795 6.066724 4.672610 4.711959 15 H 4.917709 5.268585 6.357392 5.247970 4.280212 16 H 4.355641 3.597910 4.786825 3.468250 2.316032 17 H 4.523075 3.027692 4.285831 2.455789 2.960391 18 C 2.780451 2.988689 3.731399 3.288022 3.470001 19 H 3.552445 4.053548 4.821389 4.222548 4.313150 20 H 3.486701 2.722389 3.502837 2.693607 3.754610 21 H 2.200656 3.152193 3.526635 3.758215 3.807551 22 H 2.442446 3.513912 4.331405 4.044714 2.546106 11 12 13 14 15 11 C 0.000000 12 C 1.527013 0.000000 13 H 2.166701 1.093946 0.000000 14 H 2.184689 1.092751 1.763402 0.000000 15 H 2.174009 1.094881 1.769002 1.770027 0.000000 16 H 1.097631 2.149886 2.452363 3.073631 2.530683 17 H 1.092491 2.170667 2.532022 2.518659 3.081731 18 C 2.542619 3.097263 4.104345 2.837045 3.435941 19 H 2.828090 2.799300 3.822492 2.266159 3.023867 20 H 2.759316 3.428832 4.274864 3.057045 4.044346 21 H 3.509761 4.109091 5.150095 3.850509 4.286480 22 H 2.131735 2.726130 3.707243 3.156569 2.503239 16 17 18 19 20 16 H 0.000000 17 H 1.756519 0.000000 18 C 3.474996 2.764360 0.000000 19 H 3.831644 3.171620 1.092108 0.000000 20 H 3.736246 2.531242 1.092451 1.775480 0.000000 21 H 4.324455 3.762076 1.096226 1.755704 1.770685 22 H 2.477179 3.033716 2.151672 2.460505 3.057302 21 22 21 H 0.000000 22 H 2.554779 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786259 0.575055 0.000584 2 6 0 0.605417 0.395390 -0.617662 3 7 0 1.447229 1.627917 -0.430818 4 1 0 2.390694 1.214618 -0.202662 5 1 0 1.478931 2.241927 -1.247305 6 1 0 1.144642 2.186630 0.372092 7 6 0 1.462185 -0.780489 -0.049304 8 8 0 2.649834 -0.460228 0.276273 9 8 0 0.908708 -1.901887 -0.013500 10 1 0 0.517907 0.250122 -1.699086 11 6 0 -1.786283 -0.421862 -0.597437 12 6 0 -3.231489 -0.150220 -0.185905 13 1 0 -3.911117 -0.831586 -0.706063 14 1 0 -3.383663 -0.290140 0.887114 15 1 0 -3.524725 0.873892 -0.438830 16 1 0 -1.712946 -0.372166 -1.691488 17 1 0 -1.483351 -1.431103 -0.308990 18 6 0 -0.733420 0.493403 1.528282 19 1 0 -1.695297 0.768047 1.966531 20 1 0 -0.486674 -0.525828 1.834441 21 1 0 0.014302 1.167729 1.961764 22 1 0 -1.128552 1.581702 -0.285324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5567605 1.0489687 0.9082632 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 493.2570374589 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.47D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006474 -0.000861 0.001702 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 1154. Iteration 1 A*A^-1 deviation from orthogonality is 6.75D-15 for 1321 713. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-13 for 1535 1176. Error on total polarization charges = 0.00600 SCF Done: E(RHF) = -438.963274565 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218013343 words. Actual scratch disk usage= 194739871 words. GetIJB would need an additional 46500727 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5394649348D-01 E2= -0.1696074503D+00 alpha-beta T2 = 0.3050414757D+00 E2= -0.9747421722D+00 beta-beta T2 = 0.5394649348D-01 E2= -0.1696074503D+00 ANorm= 0.1188669198D+01 E2 = -0.1313957073D+01 EUMP2 = -0.44027723163780D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=8.83D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-03 Max=1.59D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.35D-04 Max=6.54D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.31D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.07D-05 Max=4.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.46D-06 Max=8.02D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.82D-06 Max=3.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.41D-07 Max=8.92D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.04D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.45D-08 Max=2.51D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.18D-08 Max=5.38D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-08 Max=1.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.56D-09 Max=3.67D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.10D-10 Max=9.99D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.91D-10 Max=3.52D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=6.61D-11 Max=8.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181344 0.000449931 -0.000023251 2 6 -0.001743530 -0.000480333 0.000159378 3 7 0.000075019 0.002971322 0.000229973 4 1 0.000236343 -0.000654382 -0.000910454 5 1 -0.000149869 -0.001188267 0.000808141 6 1 0.000811390 -0.000177629 -0.000443880 7 6 -0.000413759 -0.001055206 0.000685203 8 8 0.001088335 0.000104026 0.000182013 9 8 -0.000670735 0.000723369 -0.000833646 10 1 -0.000121105 -0.000301780 -0.000476019 11 6 -0.000046548 -0.000122623 0.000544110 12 6 -0.000089518 0.000047161 -0.000007941 13 1 -0.000065274 -0.000043273 0.000022013 14 1 -0.000048516 0.000085033 0.000005368 15 1 0.000092355 -0.000072413 -0.000019111 16 1 0.000102134 -0.000141365 -0.000022514 17 1 -0.000156093 0.000284319 0.000064736 18 6 0.000348694 -0.000389935 -0.000044530 19 1 -0.000059332 0.000021438 -0.000066396 20 1 -0.000237567 0.000285353 0.000095909 21 1 -0.000178298 -0.000131850 0.000324716 22 1 0.000044531 -0.000212897 -0.000273818 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971322 RMS 0.000606212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001294259 RMS 0.000342938 Search for a local minimum. Step number 10 out of a maximum of 121 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 9 10 DE= -2.89D-04 DEPred=-2.41D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 3.3941D+00 1.1600D+00 Trust test= 1.20D+00 RLast= 3.87D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00060 0.00237 0.00254 0.00278 0.00291 Eigenvalues --- 0.00540 0.03335 0.03397 0.03984 0.04394 Eigenvalues --- 0.04672 0.04758 0.04892 0.05056 0.05314 Eigenvalues --- 0.05362 0.05529 0.05529 0.05841 0.06414 Eigenvalues --- 0.07831 0.08417 0.12230 0.14901 0.15717 Eigenvalues --- 0.15903 0.16000 0.16001 0.16006 0.16010 Eigenvalues --- 0.16039 0.16248 0.16691 0.17299 0.18112 Eigenvalues --- 0.19962 0.22036 0.24706 0.26802 0.28294 Eigenvalues --- 0.28670 0.28942 0.28983 0.30575 0.31679 Eigenvalues --- 0.31814 0.31903 0.32062 0.32133 0.32170 Eigenvalues --- 0.32224 0.32269 0.32280 0.32325 0.32761 Eigenvalues --- 0.35030 0.42732 0.49551 0.63165 0.98223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.12117101D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51418 -0.51418 Iteration 1 RMS(Cart)= 0.08917078 RMS(Int)= 0.02208032 Iteration 2 RMS(Cart)= 0.02461388 RMS(Int)= 0.00083509 Iteration 3 RMS(Cart)= 0.00085668 RMS(Int)= 0.00007576 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00007576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 -0.00057 0.00266 0.00259 0.00525 2.90292 R2 2.89783 -0.00005 -0.00085 -0.00276 -0.00361 2.89422 R3 2.89277 -0.00033 -0.00016 -0.00202 -0.00218 2.89060 R4 2.08063 0.00028 0.00003 0.00133 0.00136 2.08199 R5 2.84257 0.00056 0.00243 0.00506 0.00749 2.85006 R6 2.95171 -0.00016 -0.00046 -0.00242 -0.00288 2.94883 R7 2.06857 0.00017 -0.00119 -0.00159 -0.00278 2.06580 R8 1.99364 -0.00111 0.00479 0.00566 0.01045 2.00408 R9 1.93147 0.00129 -0.00176 0.00289 0.00114 1.93260 R10 1.93490 0.00080 -0.00191 0.00041 -0.00150 1.93340 R11 2.40454 0.00082 -0.00248 0.00002 -0.00246 2.40209 R12 2.36416 0.00112 0.00014 0.00143 0.00157 2.36573 R13 2.88564 0.00001 0.00056 0.00070 0.00126 2.88689 R14 2.07422 0.00007 0.00009 0.00032 0.00040 2.07462 R15 2.06451 0.00032 -0.00053 0.00064 0.00011 2.06462 R16 2.06726 0.00006 0.00009 0.00025 0.00034 2.06759 R17 2.06500 0.00006 -0.00013 -0.00006 -0.00018 2.06482 R18 2.06903 0.00012 0.00000 0.00040 0.00040 2.06943 R19 2.06378 0.00006 -0.00026 -0.00030 -0.00056 2.06322 R20 2.06443 0.00038 -0.00009 0.00164 0.00155 2.06598 R21 2.07157 -0.00004 -0.00024 -0.00076 -0.00100 2.07057 A1 1.93741 -0.00066 0.00270 -0.00278 -0.00007 1.93734 A2 1.94421 -0.00022 -0.00046 -0.00617 -0.00664 1.93757 A3 1.85937 0.00038 -0.00330 0.00074 -0.00255 1.85681 A4 1.95738 0.00066 0.00126 0.00429 0.00554 1.96292 A5 1.86541 -0.00001 -0.00065 0.00150 0.00084 1.86626 A6 1.89510 -0.00014 0.00013 0.00274 0.00285 1.89795 A7 1.94102 -0.00033 0.00213 -0.00421 -0.00211 1.93891 A8 2.02564 0.00010 -0.00910 -0.02333 -0.03243 1.99321 A9 1.91911 -0.00003 -0.00335 -0.00292 -0.00616 1.91295 A10 1.83866 -0.00024 0.00540 0.00257 0.00764 1.84631 A11 1.85063 0.00039 0.00195 0.01488 0.01665 1.86727 A12 1.87908 0.00014 0.00431 0.01706 0.02101 1.90009 A13 1.77863 0.00031 -0.00326 -0.00702 -0.01038 1.76825 A14 1.99365 -0.00041 0.00145 -0.00204 -0.00066 1.99299 A15 1.95965 0.00056 0.00352 0.01423 0.01772 1.97737 A16 1.96099 -0.00021 -0.00552 -0.01356 -0.01921 1.94178 A17 1.88438 -0.00019 0.00784 0.01516 0.02294 1.90731 A18 1.88366 -0.00004 -0.00346 -0.00561 -0.00908 1.87458 A19 1.99939 -0.00074 0.00211 0.00085 0.00278 2.00217 A20 2.02922 0.00022 -0.00110 -0.00097 -0.00225 2.02697 A21 2.25391 0.00055 -0.00088 0.00118 0.00013 2.25404 A22 1.97844 0.00024 0.00021 0.00093 0.00114 1.97958 A23 1.89199 -0.00016 -0.00028 -0.00213 -0.00241 1.88958 A24 1.89312 -0.00002 0.00069 0.00191 0.00261 1.89573 A25 1.90054 -0.00004 0.00004 -0.00009 -0.00004 1.90050 A26 1.93436 -0.00012 -0.00059 -0.00157 -0.00216 1.93221 A27 1.86133 0.00010 -0.00010 0.00093 0.00083 1.86216 A28 1.92734 -0.00005 0.00010 -0.00044 -0.00034 1.92700 A29 1.95374 -0.00003 -0.00087 -0.00180 -0.00268 1.95106 A30 1.93651 -0.00001 0.00048 0.00098 0.00146 1.93797 A31 1.87615 0.00003 0.00036 0.00063 0.00099 1.87714 A32 1.88217 0.00003 0.00007 0.00039 0.00046 1.88262 A33 1.88526 0.00004 -0.00012 0.00032 0.00020 1.88546 A34 1.93549 0.00010 -0.00108 0.00023 -0.00085 1.93464 A35 1.91479 0.00002 0.00037 0.00025 0.00062 1.91540 A36 1.96640 -0.00043 0.00086 -0.00202 -0.00117 1.96523 A37 1.89768 -0.00002 0.00042 0.00068 0.00110 1.89879 A38 1.86228 0.00025 0.00078 0.00490 0.00567 1.86795 A39 1.88497 0.00009 -0.00136 -0.00397 -0.00533 1.87963 D1 2.78776 0.00017 -0.01432 0.00129 -0.01314 2.77462 D2 -1.39426 -0.00034 -0.01210 -0.01582 -0.02794 -1.42221 D3 0.74332 -0.00010 -0.01595 -0.01268 -0.02852 0.71480 D4 -1.30074 0.00036 -0.01098 0.00015 -0.01093 -1.31167 D5 0.80042 -0.00014 -0.00876 -0.01696 -0.02574 0.77469 D6 2.93801 0.00010 -0.01260 -0.01381 -0.02631 2.91169 D7 0.76309 0.00031 -0.01308 0.00052 -0.01264 0.75045 D8 2.86426 -0.00020 -0.01086 -0.01659 -0.02745 2.83681 D9 -1.28134 0.00004 -0.01470 -0.01344 -0.02803 -1.30937 D10 -2.98346 -0.00017 -0.01392 -0.04703 -0.06095 -3.04441 D11 -0.87120 -0.00018 -0.01393 -0.04803 -0.06196 -0.93316 D12 1.14344 -0.00016 -0.01383 -0.04706 -0.06088 1.08256 D13 1.11240 0.00013 -0.01633 -0.04000 -0.05633 1.05607 D14 -3.05852 0.00012 -0.01634 -0.04101 -0.05734 -3.11587 D15 -1.04388 0.00014 -0.01623 -0.04003 -0.05627 -1.10015 D16 -0.96254 -0.00006 -0.01681 -0.04674 -0.06354 -1.02608 D17 1.14973 -0.00008 -0.01681 -0.04775 -0.06456 1.08517 D18 -3.11882 -0.00006 -0.01671 -0.04677 -0.06348 3.10089 D19 2.99489 0.00024 -0.01959 -0.05007 -0.06965 2.92524 D20 -1.19176 0.00029 -0.01951 -0.04891 -0.06842 -1.26018 D21 0.90881 0.00014 -0.02041 -0.05511 -0.07552 0.83329 D22 -1.10471 -0.00030 -0.01541 -0.05523 -0.07066 -1.17537 D23 0.99182 -0.00025 -0.01533 -0.05408 -0.06942 0.92240 D24 3.09239 -0.00040 -0.01624 -0.06028 -0.07652 3.01587 D25 0.95266 -0.00002 -0.01537 -0.04908 -0.06445 0.88821 D26 3.04919 0.00003 -0.01529 -0.04793 -0.06321 2.98597 D27 -1.13343 -0.00012 -0.01620 -0.05413 -0.07031 -1.20374 D28 2.43822 -0.00015 -0.04344 -0.21842 -0.26193 2.17629 D29 -1.72594 -0.00042 -0.05154 -0.24055 -0.29212 -2.01806 D30 0.42616 -0.00034 -0.05224 -0.23823 -0.29053 0.13563 D31 0.22990 0.00010 -0.03717 -0.18852 -0.22563 0.00427 D32 2.34893 -0.00017 -0.04527 -0.21065 -0.25582 2.09311 D33 -1.78216 -0.00009 -0.04597 -0.20833 -0.25423 -2.03639 D34 -1.75924 -0.00013 -0.04512 -0.21520 -0.26037 -2.01960 D35 0.35978 -0.00039 -0.05323 -0.23734 -0.29056 0.06923 D36 2.51188 -0.00031 -0.05392 -0.23501 -0.28897 2.22292 D37 -2.27964 0.00059 0.04341 0.11806 0.16136 -2.11827 D38 0.89731 -0.00022 0.04023 0.08964 0.12977 1.02708 D39 -0.12420 0.00005 0.04442 0.09936 0.14368 0.01947 D40 3.05274 -0.00076 0.04124 0.07094 0.11208 -3.11836 D41 1.84503 0.00044 0.05087 0.12480 0.17588 2.02091 D42 -1.26121 -0.00037 0.04770 0.09638 0.14428 -1.11693 D43 3.05534 -0.00006 0.00458 -0.00917 -0.00459 3.05075 D44 -1.13818 -0.00008 0.00452 -0.00985 -0.00532 -1.14350 D45 0.96935 -0.00006 0.00411 -0.00999 -0.00588 0.96347 D46 0.94790 0.00001 0.00477 -0.00700 -0.00224 0.94566 D47 3.03757 -0.00001 0.00471 -0.00769 -0.00297 3.03459 D48 -1.13809 0.00001 0.00430 -0.00783 -0.00353 -1.14162 D49 -1.09433 -0.00001 0.00520 -0.00718 -0.00198 -1.09631 D50 0.99533 -0.00003 0.00514 -0.00786 -0.00272 0.99262 D51 3.10286 -0.00001 0.00473 -0.00800 -0.00328 3.09959 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.528426 0.001800 NO RMS Displacement 0.107027 0.001200 NO Predicted change in Energy=-3.100038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018630 0.048839 -0.010217 2 6 0 -0.035007 -0.076741 1.520715 3 7 0 1.340194 -0.391085 2.054224 4 1 0 1.478825 0.397506 2.749634 5 1 0 1.414612 -1.303974 2.509184 6 1 0 2.071557 -0.344414 1.340297 7 6 0 -0.493202 1.216656 2.263815 8 8 0 0.358007 1.690216 3.080490 9 8 0 -1.637166 1.639241 1.980982 10 1 0 -0.687907 -0.903023 1.813980 11 6 0 -1.420890 -0.151954 -0.592461 12 6 0 -1.446982 -0.172704 -2.119774 13 1 0 -2.452139 -0.409923 -2.481014 14 1 0 -1.164189 0.793973 -2.543395 15 1 0 -0.760844 -0.929472 -2.514420 16 1 0 -1.816021 -1.105022 -0.217236 17 1 0 -2.074902 0.633046 -0.205542 18 6 0 0.610793 1.373362 -0.445251 19 1 0 0.821553 1.370065 -1.516520 20 1 0 -0.072434 2.197477 -0.223266 21 1 0 1.557302 1.578190 0.067308 22 1 0 0.605233 -0.779047 -0.383354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536161 0.000000 3 N 2.510349 1.508184 0.000000 4 H 3.159227 2.006699 1.060514 0.000000 5 H 3.198698 2.141160 1.022689 1.719586 0.000000 6 H 2.519408 2.131152 1.023114 1.699413 1.648827 7 C 2.600046 1.560454 2.447468 2.189958 3.170731 8 O 3.519722 2.389455 2.519866 1.742641 3.226140 9 O 3.018926 2.392354 3.604478 3.441240 4.272571 10 H 2.163717 1.093172 2.105467 2.694726 2.250479 11 C 1.531554 2.528209 3.832193 4.458682 4.357456 12 C 2.557245 3.905898 5.023773 5.709345 5.558394 13 H 3.498180 4.686936 5.911897 6.592731 6.375983 14 H 2.878284 4.306992 5.367904 5.929491 6.048153 15 H 2.789087 4.187636 5.057343 5.872584 5.487208 16 H 2.145895 2.692554 3.953597 4.681444 4.232013 17 H 2.146557 2.764947 4.221168 4.627906 4.826851 18 C 1.529637 2.526832 3.145262 3.451530 4.067301 19 H 2.172670 3.471561 4.015078 4.424697 4.869137 20 H 2.159845 2.866171 3.726007 3.805842 4.683775 21 H 2.197382 2.717836 2.805889 2.931730 3.780210 22 H 1.101739 2.128054 2.575357 3.458764 3.049166 6 7 8 9 10 6 H 0.000000 7 C 3.141307 0.000000 8 O 3.178717 1.271130 0.000000 9 O 4.254408 1.251890 2.278646 0.000000 10 H 2.855006 2.175615 3.069669 2.718840 0.000000 11 C 3.996221 3.300305 4.477570 3.142891 2.625325 12 C 4.937782 4.696369 5.811300 4.487262 4.072344 13 H 5.922038 5.384849 6.575548 4.977215 4.669330 14 H 5.181606 4.872182 5.894778 4.626896 4.700358 15 H 4.819090 5.244905 6.278344 5.251177 4.329096 16 H 4.256489 3.646321 4.838879 3.520672 2.332228 17 H 4.531906 2.990000 4.223110 2.446411 2.891667 18 C 2.876242 2.929574 3.548964 3.318225 3.460156 19 H 3.558560 4.005378 4.631401 4.283722 4.305535 20 H 3.674593 2.706405 3.370073 2.760203 3.760622 21 H 2.362491 3.026535 3.245015 3.724311 3.774685 22 H 2.304340 3.492405 4.261055 4.057900 2.552618 11 12 13 14 15 11 C 0.000000 12 C 1.527677 0.000000 13 H 2.167177 1.094124 0.000000 14 H 2.183304 1.092654 1.764107 0.000000 15 H 2.175803 1.095093 1.769612 1.770252 0.000000 16 H 1.097843 2.150594 2.452040 3.072797 2.534022 17 H 1.092549 2.169747 2.531377 2.514131 3.082066 18 C 2.544798 3.070633 4.087297 2.808640 3.386133 19 H 2.863385 2.808968 3.849112 2.308576 2.964398 20 H 2.733947 3.332250 4.190341 2.923141 3.937144 21 H 3.506896 4.107881 5.149967 3.851919 4.281062 22 H 2.131231 2.755793 3.726118 3.204844 2.535791 16 17 18 19 20 16 H 0.000000 17 H 1.757281 0.000000 18 C 3.476177 2.796156 0.000000 19 H 3.843304 3.263635 1.091810 0.000000 20 H 3.734519 2.541188 1.093271 1.776607 0.000000 21 H 4.319710 3.763064 1.095696 1.758737 1.767481 22 H 2.448739 3.034592 2.153306 2.439168 3.056886 21 22 21 H 0.000000 22 H 2.581879 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768610 0.588447 -0.009745 2 6 0 0.613332 0.394810 -0.652032 3 7 0 1.473649 1.619855 -0.468354 4 1 0 2.329962 1.204468 -0.000517 5 1 0 1.720625 2.093121 -1.340659 6 1 0 1.055706 2.318585 0.151213 7 6 0 1.433649 -0.792809 -0.059023 8 8 0 2.559590 -0.467641 0.433211 9 8 0 0.901424 -1.923332 -0.135718 10 1 0 0.499411 0.243043 -1.728607 11 6 0 -1.793592 -0.377768 -0.610994 12 6 0 -3.217186 -0.142359 -0.109239 13 1 0 -3.920181 -0.794469 -0.636172 14 1 0 -3.310551 -0.352043 0.959035 15 1 0 -3.527755 0.893851 -0.279658 16 1 0 -1.777554 -0.260973 -1.702489 17 1 0 -1.473904 -1.400995 -0.400112 18 6 0 -0.685641 0.479003 1.513715 19 1 0 -1.609233 0.828716 1.979254 20 1 0 -0.519125 -0.562720 1.800643 21 1 0 0.131588 1.075133 1.934803 22 1 0 -1.094355 1.607137 -0.274299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5170774 1.0647204 0.9232202 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 494.1556609990 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.36D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.003835 -0.001102 0.005116 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7470252. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 596. Iteration 1 A*A^-1 deviation from orthogonality is 6.67D-15 for 1368 750. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1237. Iteration 1 A^-1*A deviation from orthogonality is 9.88D-13 for 1561 1442. Error on total polarization charges = 0.00592 SCF Done: E(RHF) = -438.963101035 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218081607 words. Actual scratch disk usage= 194863943 words. GetIJB would need an additional 46501865 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5399065842D-01 E2= -0.1697100234D+00 alpha-beta T2 = 0.3051793851D+00 E2= -0.9750258437D+00 beta-beta T2 = 0.5399065842D-01 E2= -0.1697100234D+00 ANorm= 0.1188764359D+01 E2 = -0.1314445890D+01 EUMP2 = -0.44027754692550D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=9.53D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.36D-04 Max=6.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.40D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.11D-05 Max=4.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.60D-06 Max=1.00D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-06 Max=3.13D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.65D-07 Max=1.12D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.05D-07 Max=4.36D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.35D-08 Max=1.41D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.41D-08 Max=3.35D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.86D-09 Max=4.99D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.89D-09 Max=2.22D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.31D-10 Max=9.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.84D-10 Max=5.50D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.55D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.10D-11 Max=3.15D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003011911 -0.000334920 0.001237362 2 6 -0.002729484 -0.002217323 -0.001047660 3 7 -0.000282573 0.006242115 0.000255842 4 1 -0.000699986 -0.002805251 -0.000404176 5 1 -0.001068392 -0.000256234 0.001337418 6 1 0.000700887 -0.000002146 -0.001355761 7 6 -0.001525993 -0.000941209 -0.000424579 8 8 0.003013619 0.000593119 0.000929598 9 8 0.000170554 -0.000408295 -0.000022561 10 1 -0.000073903 -0.000392078 0.000560670 11 6 -0.000599674 -0.000754501 -0.000168076 12 6 0.000105743 0.000096956 0.000320537 13 1 0.000095143 -0.000039946 0.000094897 14 1 -0.000052751 0.000128776 -0.000098339 15 1 0.000031010 -0.000006158 0.000085278 16 1 0.000042441 0.000058967 0.000100682 17 1 0.000049593 0.000535963 0.000147456 18 6 0.000489473 0.000333001 -0.000628445 19 1 -0.000269913 0.000497153 -0.000383684 20 1 -0.000222593 0.000116811 -0.000198271 21 1 0.000022861 -0.000717714 0.000331905 22 1 -0.000207971 0.000272913 -0.000670092 ------------------------------------------------------------------- Cartesian Forces: Max 0.006242115 RMS 0.001202716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002831903 RMS 0.000721305 Search for a local minimum. Step number 11 out of a maximum of 121 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 10 11 DE= -3.15D-04 DEPred=-3.10D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-01 DXNew= 3.3941D+00 2.7963D+00 Trust test= 1.02D+00 RLast= 9.32D-01 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00033 0.00238 0.00264 0.00280 0.00292 Eigenvalues --- 0.00699 0.03344 0.03412 0.03827 0.04481 Eigenvalues --- 0.04701 0.04777 0.04919 0.05006 0.05314 Eigenvalues --- 0.05373 0.05527 0.05532 0.05811 0.06909 Eigenvalues --- 0.07758 0.08427 0.12248 0.14923 0.15698 Eigenvalues --- 0.15911 0.16000 0.16001 0.16006 0.16024 Eigenvalues --- 0.16098 0.16400 0.16704 0.17461 0.18118 Eigenvalues --- 0.19912 0.22061 0.24821 0.26699 0.28325 Eigenvalues --- 0.28672 0.28975 0.28983 0.30991 0.31702 Eigenvalues --- 0.31813 0.31902 0.32061 0.32138 0.32224 Eigenvalues --- 0.32243 0.32268 0.32281 0.32328 0.32726 Eigenvalues --- 0.34908 0.42453 0.53688 0.63371 0.98091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.09474725D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.08848 0.04499 -0.13347 Iteration 1 RMS(Cart)= 0.09637513 RMS(Int)= 0.01983372 Iteration 2 RMS(Cart)= 0.02500558 RMS(Int)= 0.00064760 Iteration 3 RMS(Cart)= 0.00068147 RMS(Int)= 0.00013543 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00013542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90292 -0.00011 0.00115 0.00323 0.00438 2.90730 R2 2.89422 0.00009 -0.00054 -0.00096 -0.00150 2.89272 R3 2.89060 0.00046 -0.00023 -0.00034 -0.00058 2.89002 R4 2.08199 -0.00010 0.00013 0.00046 0.00059 2.08257 R5 2.85006 -0.00196 0.00129 0.00080 0.00209 2.85214 R6 2.94883 -0.00088 -0.00037 -0.00169 -0.00207 2.94676 R7 2.06580 0.00049 -0.00055 -0.00057 -0.00112 2.06467 R8 2.00408 -0.00244 0.00217 0.00295 0.00511 2.00919 R9 1.93260 0.00075 -0.00036 0.00029 -0.00007 1.93253 R10 1.93340 0.00144 -0.00063 0.00046 -0.00017 1.93324 R11 2.40209 0.00283 -0.00086 0.00211 0.00125 2.40334 R12 2.36573 -0.00028 0.00017 -0.00002 0.00015 2.36588 R13 2.88689 -0.00039 0.00026 0.00028 0.00054 2.88743 R14 2.07462 -0.00003 0.00006 0.00006 0.00011 2.07474 R15 2.06462 0.00040 -0.00013 0.00131 0.00118 2.06580 R16 2.06759 -0.00012 0.00005 0.00007 0.00013 2.06772 R17 2.06482 0.00014 -0.00005 0.00019 0.00014 2.06495 R18 2.06943 0.00000 0.00004 0.00032 0.00035 2.06978 R19 2.06322 0.00032 -0.00012 0.00028 0.00016 2.06338 R20 2.06598 0.00019 0.00011 0.00231 0.00242 2.06840 R21 2.07057 0.00004 -0.00015 -0.00078 -0.00093 2.06964 A1 1.93734 -0.00095 0.00070 -0.00390 -0.00320 1.93414 A2 1.93757 0.00050 -0.00071 -0.00688 -0.00759 1.92998 A3 1.85681 0.00050 -0.00108 0.00582 0.00475 1.86156 A4 1.96292 0.00028 0.00082 0.00291 0.00370 1.96662 A5 1.86626 0.00011 -0.00009 0.00147 0.00137 1.86763 A6 1.89795 -0.00043 0.00029 0.00124 0.00152 1.89947 A7 1.93891 0.00002 0.00036 -0.01101 -0.01109 1.92782 A8 1.99321 0.00147 -0.00523 -0.03259 -0.03798 1.95522 A9 1.91295 0.00001 -0.00142 0.00606 0.00496 1.91791 A10 1.84631 -0.00248 0.00208 -0.00340 -0.00217 1.84414 A11 1.86727 0.00065 0.00198 0.02056 0.02240 1.88967 A12 1.90009 0.00024 0.00298 0.02398 0.02681 1.92690 A13 1.76825 0.00050 -0.00176 -0.00959 -0.01164 1.75661 A14 1.99299 -0.00129 0.00032 -0.01045 -0.01026 1.98273 A15 1.97737 -0.00008 0.00248 0.01670 0.01914 1.99650 A16 1.94178 -0.00064 -0.00313 -0.02370 -0.02723 1.91455 A17 1.90731 0.00054 0.00406 0.02868 0.03259 1.93990 A18 1.87458 0.00096 -0.00170 -0.00087 -0.00254 1.87204 A19 2.00217 -0.00175 0.00079 0.00490 0.00545 2.00762 A20 2.02697 0.00051 -0.00049 -0.00439 -0.00511 2.02186 A21 2.25404 0.00124 -0.00022 -0.00039 -0.00084 2.25320 A22 1.97958 -0.00022 0.00016 0.00022 0.00038 1.97996 A23 1.88958 0.00003 -0.00029 -0.00128 -0.00157 1.88801 A24 1.89573 -0.00011 0.00041 0.00003 0.00044 1.89617 A25 1.90050 0.00014 0.00001 0.00137 0.00138 1.90188 A26 1.93221 0.00013 -0.00034 -0.00158 -0.00192 1.93029 A27 1.86216 0.00004 0.00005 0.00131 0.00136 1.86352 A28 1.92700 -0.00008 0.00000 0.00000 0.00000 1.92700 A29 1.95106 0.00012 -0.00046 -0.00123 -0.00169 1.94937 A30 1.93797 -0.00013 0.00025 -0.00001 0.00024 1.93821 A31 1.87714 -0.00001 0.00018 0.00062 0.00080 1.87795 A32 1.88262 0.00007 0.00006 0.00020 0.00026 1.88288 A33 1.88546 0.00003 -0.00001 0.00049 0.00048 1.88595 A34 1.93464 0.00067 -0.00035 0.00363 0.00328 1.93792 A35 1.91540 0.00007 0.00015 0.00099 0.00113 1.91654 A36 1.96523 -0.00118 0.00012 -0.00780 -0.00768 1.95755 A37 1.89879 -0.00041 0.00021 -0.00257 -0.00237 1.89642 A38 1.86795 0.00034 0.00070 0.00774 0.00846 1.87641 A39 1.87963 0.00052 -0.00082 -0.00196 -0.00280 1.87683 D1 2.77462 0.00114 -0.00488 0.06488 0.05978 2.83441 D2 -1.42221 -0.00105 -0.00561 0.02963 0.02414 -1.39806 D3 0.71480 0.00031 -0.00666 0.04246 0.03585 0.75065 D4 -1.31167 0.00116 -0.00382 0.06059 0.05658 -1.25510 D5 0.77469 -0.00103 -0.00455 0.02534 0.02094 0.79562 D6 2.91169 0.00034 -0.00560 0.03816 0.03264 2.94433 D7 0.75045 0.00121 -0.00451 0.06182 0.05710 0.80755 D8 2.83681 -0.00098 -0.00525 0.02657 0.02146 2.85827 D9 -1.30937 0.00039 -0.00630 0.03939 0.03317 -1.27621 D10 -3.04441 -0.00002 -0.00901 -0.04591 -0.05492 -3.09933 D11 -0.93316 0.00004 -0.00910 -0.04493 -0.05403 -0.98719 D12 1.08256 0.00005 -0.00898 -0.04405 -0.05303 1.02953 D13 1.05607 -0.00015 -0.00922 -0.03600 -0.04522 1.01085 D14 -3.11587 -0.00009 -0.00931 -0.03503 -0.04434 3.12298 D15 -1.10015 -0.00008 -0.00919 -0.03414 -0.04333 -1.14348 D16 -1.02608 0.00015 -0.00998 -0.04016 -0.05015 -1.07623 D17 1.08517 0.00021 -0.01008 -0.03919 -0.04926 1.03590 D18 3.10089 0.00022 -0.00995 -0.03831 -0.04826 3.05262 D19 2.92524 0.00055 -0.01125 -0.02372 -0.03496 2.89028 D20 -1.26018 0.00051 -0.01112 -0.02396 -0.03508 -1.29526 D21 0.83329 0.00045 -0.01198 -0.03086 -0.04283 0.79046 D22 -1.17537 -0.00011 -0.01025 -0.03199 -0.04225 -1.21762 D23 0.92240 -0.00015 -0.01012 -0.03224 -0.04237 0.88003 D24 3.01587 -0.00021 -0.01099 -0.03913 -0.05012 2.96575 D25 0.88821 -0.00008 -0.00969 -0.02759 -0.03729 0.85092 D26 2.98597 -0.00012 -0.00956 -0.02784 -0.03740 2.94857 D27 -1.20374 -0.00018 -0.01043 -0.03473 -0.04515 -1.24889 D28 2.17629 0.00062 -0.03445 -0.21289 -0.24746 1.92883 D29 -2.01806 -0.00045 -0.03923 -0.25244 -0.29159 -2.30965 D30 0.13563 -0.00027 -0.03927 -0.24839 -0.28775 -0.15212 D31 0.00427 0.00044 -0.02961 -0.16381 -0.19341 -0.18914 D32 2.09311 -0.00064 -0.03439 -0.20336 -0.23754 1.85556 D33 -2.03639 -0.00045 -0.03443 -0.19931 -0.23370 -2.27009 D34 -2.01960 0.00105 -0.03475 -0.19913 -0.23399 -2.25359 D35 0.06923 -0.00003 -0.03953 -0.23868 -0.27812 -0.20889 D36 2.22292 0.00016 -0.03956 -0.23463 -0.27428 1.94864 D37 -2.11827 0.00128 0.02555 0.21395 0.23927 -1.87900 D38 1.02708 0.00079 0.02193 0.18274 0.20444 1.23152 D39 0.01947 0.00045 0.02424 0.17741 0.20166 0.22114 D40 -3.11836 -0.00004 0.02062 0.14620 0.16684 -2.95153 D41 2.02091 0.00006 0.02877 0.21068 0.23966 2.26056 D42 -1.11693 -0.00043 0.02515 0.17947 0.20483 -0.91210 D43 3.05075 0.00001 0.00078 -0.01341 -0.01263 3.03812 D44 -1.14350 0.00003 0.00070 -0.01343 -0.01273 -1.15623 D45 0.96347 0.00006 0.00055 -0.01365 -0.01310 0.95036 D46 0.94566 0.00001 0.00104 -0.01290 -0.01186 0.93381 D47 3.03459 0.00003 0.00096 -0.01292 -0.01196 3.02264 D48 -1.14162 0.00007 0.00080 -0.01314 -0.01233 -1.15395 D49 -1.09631 -0.00020 0.00117 -0.01439 -0.01322 -1.10953 D50 0.99262 -0.00018 0.00109 -0.01441 -0.01332 0.97930 D51 3.09959 -0.00014 0.00094 -0.01463 -0.01370 3.08589 Item Value Threshold Converged? Maximum Force 0.002832 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.485217 0.001800 NO RMS Displacement 0.113465 0.001200 NO Predicted change in Energy=-2.862342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015592 0.013496 -0.004624 2 6 0 -0.041302 -0.121937 1.527667 3 7 0 1.348760 -0.375339 2.058205 4 1 0 1.539680 0.544487 2.556107 5 1 0 1.397050 -1.146424 2.728216 6 1 0 2.050140 -0.556529 1.335838 7 6 0 -0.524809 1.187673 2.222468 8 8 0 0.383173 1.844567 2.823724 9 8 0 -1.737999 1.463609 2.082980 10 1 0 -0.676496 -0.962888 1.815858 11 6 0 -1.418575 -0.165296 -0.590196 12 6 0 -1.453090 -0.100442 -2.116391 13 1 0 -2.455364 -0.337570 -2.485810 14 1 0 -1.192279 0.894870 -2.484333 15 1 0 -0.753641 -0.819189 -2.556631 16 1 0 -1.803341 -1.141011 -0.265654 17 1 0 -2.076844 0.592976 -0.158067 18 6 0 0.631081 1.336738 -0.416571 19 1 0 0.884569 1.335176 -1.478634 20 1 0 -0.059654 2.163375 -0.222667 21 1 0 1.551603 1.538080 0.141617 22 1 0 0.600695 -0.817211 -0.384926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538479 0.000000 3 N 2.503580 1.509290 0.000000 4 H 3.042724 2.000329 1.063220 0.000000 5 H 3.287763 2.135357 1.022652 1.705622 0.000000 6 H 2.527651 2.144714 1.023024 1.721006 1.647185 7 C 2.568644 1.559361 2.445454 2.187948 3.065506 8 O 3.392844 2.393132 2.538968 1.760493 3.159604 9 O 3.070440 2.387699 3.593107 3.436832 4.130028 10 H 2.168933 1.092577 2.122642 2.780573 2.272813 11 C 1.530759 2.526679 3.836182 4.376562 4.461190 12 C 2.557135 3.908038 5.035194 5.586129 5.717306 13 H 3.497430 4.688517 5.926286 6.493022 6.533101 14 H 2.882771 4.295903 5.357701 5.743901 6.167833 15 H 2.784029 4.204173 5.090560 5.767064 5.715082 16 H 2.144078 2.712802 3.990278 4.688180 4.382441 17 H 2.146648 2.737924 4.193359 4.521984 4.839843 18 C 1.529332 2.521883 3.093669 3.207808 4.079520 19 H 2.174819 3.466736 3.956080 4.163352 4.911065 20 H 2.161358 2.878655 3.692029 3.591693 4.667383 21 H 2.191311 2.685914 2.715811 2.610964 3.731078 22 H 1.102050 2.133911 2.593018 3.374254 3.230204 6 7 8 9 10 6 H 0.000000 7 C 3.233994 0.000000 8 O 3.279916 1.271790 0.000000 9 O 4.357657 1.251969 2.278859 0.000000 10 H 2.798230 2.193912 3.165517 2.661959 0.000000 11 C 3.986811 3.246602 4.352092 3.146623 2.641198 12 C 4.939486 4.620243 5.617798 4.490228 4.099937 13 H 5.912065 5.312372 6.403919 4.963134 4.696780 14 H 5.216660 4.762901 5.617779 4.634827 4.712635 15 H 4.804321 5.188415 6.110333 5.263660 4.375529 16 H 4.213754 3.639803 4.820662 3.507762 2.373647 17 H 4.537082 2.903347 4.063157 2.427985 2.877162 18 C 2.944338 2.884932 3.289204 3.446214 3.461470 19 H 3.585856 3.963113 4.361326 4.424868 4.309490 20 H 3.778631 2.673397 3.094872 2.936413 3.782803 21 H 2.462132 2.960441 2.941575 3.820460 3.744643 22 H 2.264923 3.476323 4.174663 4.094165 2.548703 11 12 13 14 15 11 C 0.000000 12 C 1.527962 0.000000 13 H 2.167478 1.094191 0.000000 14 H 2.182410 1.092726 1.764737 0.000000 15 H 2.176368 1.095280 1.769982 1.770771 0.000000 16 H 1.097903 2.151902 2.449437 3.072579 2.540475 17 H 1.093174 2.169085 2.535267 2.507011 3.081912 18 C 2.547027 3.049368 4.075684 2.792047 3.338462 19 H 2.888808 2.816449 3.868803 2.349169 2.913262 20 H 2.721113 3.263851 4.137145 2.829678 3.850285 21 H 3.501286 4.100187 5.145602 3.852041 4.260447 22 H 2.131802 2.780245 3.739421 3.248612 2.559401 16 17 18 19 20 16 H 0.000000 17 H 1.758717 0.000000 18 C 3.476842 2.820082 0.000000 19 H 3.850673 3.326368 1.091896 0.000000 20 H 3.736477 2.557222 1.094552 1.776211 0.000000 21 H 4.312661 3.761470 1.095205 1.763893 1.766309 22 H 2.428675 3.034684 2.154395 2.430957 3.057169 21 22 21 H 0.000000 22 H 2.594006 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747419 0.612135 -0.078820 2 6 0 0.625032 0.351868 -0.723457 3 7 0 1.512918 1.564072 -0.581419 4 1 0 2.231652 1.200851 0.112792 5 1 0 1.979128 1.834243 -1.450599 6 1 0 1.038364 2.395375 -0.220432 7 6 0 1.388527 -0.813545 -0.023104 8 8 0 2.380059 -0.456164 0.688650 9 8 0 0.923146 -1.960745 -0.209593 10 1 0 0.501473 0.140672 -1.788283 11 6 0 -1.783282 -0.398412 -0.577824 12 6 0 -3.185010 -0.158271 -0.019113 13 1 0 -3.903583 -0.838689 -0.485951 14 1 0 -3.223931 -0.326217 1.059928 15 1 0 -3.516390 0.867081 -0.215272 16 1 0 -1.820584 -0.337928 -1.673425 17 1 0 -1.437393 -1.405144 -0.329065 18 6 0 -0.630086 0.632187 1.445873 19 1 0 -1.524905 1.060311 1.902213 20 1 0 -0.499295 -0.387619 1.821283 21 1 0 0.227768 1.221732 1.786454 22 1 0 -1.074942 1.606337 -0.423500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4345455 1.0954237 0.9503267 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.7736867626 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.30D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999522 0.030364 0.001622 0.005549 Ang= 3.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7188912. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 870. Iteration 1 A*A^-1 deviation from orthogonality is 5.01D-15 for 1198 598. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 425. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-11 for 1379 1375. Error on total polarization charges = 0.00592 SCF Done: E(RHF) = -438.962481798 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218268826 words. Actual scratch disk usage= 194979482 words. GetIJB would need an additional 46503949 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5405769839D-01 E2= -0.1698481883D+00 alpha-beta T2 = 0.3054469696D+00 E2= -0.9755025996D+00 beta-beta T2 = 0.5405769839D-01 E2= -0.1698481883D+00 ANorm= 0.1188933289D+01 E2 = -0.1315198976D+01 EUMP2 = -0.44027768077380D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.71D-03 Max=1.06D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.54D-03 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=7.48D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.18D-05 Max=4.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.82D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.98D-06 Max=4.18D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.46D-07 Max=1.48D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.01D-07 Max=1.00D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-07 Max=2.09D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.60D-08 Max=8.42D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.42D-08 Max=1.60D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.15D-09 Max=5.13D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.07D-09 Max=1.66D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.65D-10 Max=5.91D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.05D-10 Max=1.80D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.41D-11 Max=3.28D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003133486 -0.000661044 0.001534357 2 6 -0.001347118 -0.001356683 -0.001754857 3 7 -0.002394437 0.008515405 0.001813307 4 1 0.000590520 -0.004478087 -0.001391900 5 1 -0.001497790 -0.000329637 0.001639466 6 1 0.000579505 0.000576069 -0.001817936 7 6 -0.002995961 -0.000914759 0.000201455 8 8 0.003720801 -0.002163529 0.000146308 9 8 -0.000284194 -0.000084616 0.000137173 10 1 0.000778598 -0.000222471 0.001253745 11 6 -0.000814394 -0.000729352 -0.000440039 12 6 0.000391872 -0.000096673 0.000444117 13 1 0.000168654 -0.000001159 0.000149990 14 1 -0.000003532 0.000053958 -0.000103763 15 1 -0.000079043 0.000048832 0.000063158 16 1 -0.000153329 0.000309926 0.000226644 17 1 0.000208799 0.000283835 0.000004538 18 6 0.000310729 0.000748737 -0.000271751 19 1 -0.000368823 0.000309233 -0.000288674 20 1 0.000245911 -0.000004169 -0.000478469 21 1 -0.000106336 -0.000138850 -0.000686184 22 1 -0.000083917 0.000335035 -0.000380685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008515405 RMS 0.001591581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006315769 RMS 0.001283265 Search for a local minimum. Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.34D-04 DEPred=-2.86D-04 R= 4.68D-01 Trust test= 4.68D-01 RLast= 9.54D-01 DXMaxT set to 2.80D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00244 0.00248 0.00289 0.00291 Eigenvalues --- 0.00812 0.03366 0.03444 0.03683 0.04519 Eigenvalues --- 0.04621 0.04752 0.04942 0.04988 0.05360 Eigenvalues --- 0.05383 0.05528 0.05567 0.05822 0.06467 Eigenvalues --- 0.07772 0.08425 0.12245 0.15191 0.15699 Eigenvalues --- 0.15984 0.15999 0.16001 0.16015 0.16086 Eigenvalues --- 0.16262 0.16301 0.16674 0.17270 0.18150 Eigenvalues --- 0.19918 0.22098 0.24913 0.26941 0.28303 Eigenvalues --- 0.28706 0.28982 0.29256 0.30882 0.31702 Eigenvalues --- 0.31832 0.31906 0.32061 0.32137 0.32225 Eigenvalues --- 0.32252 0.32279 0.32288 0.32331 0.32812 Eigenvalues --- 0.34433 0.41926 0.50554 0.64568 0.98071 RFO step: Lambda=-5.26964910D-04 EMin= 5.92495680D-04 Quartic linear search produced a step of -0.33784. Iteration 1 RMS(Cart)= 0.03459297 RMS(Int)= 0.00062443 Iteration 2 RMS(Cart)= 0.00071653 RMS(Int)= 0.00005450 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90730 0.00033 -0.00148 -0.00061 -0.00209 2.90522 R2 2.89272 0.00012 0.00051 0.00147 0.00198 2.89469 R3 2.89002 0.00129 0.00019 0.00205 0.00225 2.89227 R4 2.08257 -0.00017 -0.00020 0.00012 -0.00008 2.08249 R5 2.85214 -0.00316 -0.00071 -0.00289 -0.00359 2.84855 R6 2.94676 -0.00257 0.00070 -0.00027 0.00043 2.94719 R7 2.06467 0.00005 0.00038 0.00050 0.00088 2.06555 R8 2.00919 -0.00442 -0.00173 -0.00985 -0.01158 1.99761 R9 1.93253 0.00126 0.00002 0.00295 0.00297 1.93551 R10 1.93324 0.00157 0.00006 0.00282 0.00288 1.93611 R11 2.40334 0.00161 -0.00042 0.00374 0.00332 2.40665 R12 2.36588 0.00024 -0.00005 -0.00009 -0.00014 2.36574 R13 2.88743 -0.00055 -0.00018 -0.00067 -0.00085 2.88658 R14 2.07474 -0.00016 -0.00004 -0.00012 -0.00016 2.07458 R15 2.06580 0.00007 -0.00040 0.00103 0.00063 2.06643 R16 2.06772 -0.00021 -0.00004 -0.00007 -0.00011 2.06761 R17 2.06495 0.00009 -0.00005 0.00049 0.00044 2.06540 R18 2.06978 -0.00010 -0.00012 0.00021 0.00009 2.06987 R19 2.06338 0.00020 -0.00006 0.00063 0.00057 2.06396 R20 2.06840 -0.00025 -0.00082 0.00108 0.00026 2.06866 R21 2.06964 -0.00046 0.00031 -0.00134 -0.00102 2.06861 A1 1.93414 -0.00132 0.00108 -0.00951 -0.00842 1.92572 A2 1.92998 0.00240 0.00256 0.00855 0.01110 1.94109 A3 1.86156 -0.00021 -0.00160 0.00507 0.00344 1.86500 A4 1.96662 -0.00092 -0.00125 -0.00147 -0.00268 1.96394 A5 1.86763 0.00059 -0.00046 -0.00112 -0.00158 1.86604 A6 1.89947 -0.00056 -0.00051 -0.00136 -0.00191 1.89756 A7 1.92782 -0.00013 0.00375 -0.01128 -0.00732 1.92050 A8 1.95522 0.00330 0.01283 -0.00062 0.01220 1.96743 A9 1.91791 -0.00033 -0.00168 0.00803 0.00617 1.92408 A10 1.84414 -0.00371 0.00073 -0.01065 -0.00962 1.83452 A11 1.88967 0.00078 -0.00757 0.00279 -0.00474 1.88493 A12 1.92690 -0.00008 -0.00906 0.01108 0.00192 1.92882 A13 1.75661 0.00256 0.00393 0.01029 0.01432 1.77092 A14 1.98273 -0.00190 0.00347 -0.01413 -0.01062 1.97211 A15 1.99650 -0.00103 -0.00646 0.00430 -0.00218 1.99432 A16 1.91455 -0.00079 0.00920 -0.01926 -0.00990 1.90465 A17 1.93990 -0.00067 -0.01101 0.01241 0.00142 1.94132 A18 1.87204 0.00174 0.00086 0.00563 0.00645 1.87849 A19 2.00762 -0.00632 -0.00184 -0.01204 -0.01381 1.99381 A20 2.02186 0.00313 0.00173 0.00950 0.01130 2.03316 A21 2.25320 0.00320 0.00028 0.00221 0.00256 2.25576 A22 1.97996 -0.00074 -0.00013 -0.00115 -0.00128 1.97868 A23 1.88801 0.00032 0.00053 0.00101 0.00154 1.88956 A24 1.89617 0.00000 -0.00015 -0.00167 -0.00182 1.89435 A25 1.90188 0.00023 -0.00046 0.00133 0.00087 1.90274 A26 1.93029 0.00035 0.00065 -0.00037 0.00027 1.93056 A27 1.86352 -0.00013 -0.00046 0.00102 0.00056 1.86408 A28 1.92700 -0.00014 0.00000 -0.00016 -0.00016 1.92685 A29 1.94937 0.00016 0.00057 0.00008 0.00066 1.95003 A30 1.93821 -0.00004 -0.00008 -0.00020 -0.00028 1.93793 A31 1.87795 0.00001 -0.00027 0.00012 -0.00015 1.87779 A32 1.88288 0.00004 -0.00009 -0.00015 -0.00023 1.88265 A33 1.88595 -0.00003 -0.00016 0.00031 0.00014 1.88609 A34 1.93792 -0.00007 -0.00111 0.00002 -0.00109 1.93683 A35 1.91654 0.00042 -0.00038 0.00308 0.00269 1.91923 A36 1.95755 0.00030 0.00260 -0.00293 -0.00034 1.95721 A37 1.89642 -0.00047 0.00080 -0.00436 -0.00356 1.89286 A38 1.87641 -0.00016 -0.00286 0.00172 -0.00114 1.87527 A39 1.87683 -0.00006 0.00095 0.00241 0.00335 1.88019 D1 2.83441 0.00128 -0.02020 0.04653 0.02641 2.86081 D2 -1.39806 -0.00135 -0.00816 0.02549 0.01726 -1.38080 D3 0.75065 0.00061 -0.01211 0.04506 0.03297 0.78362 D4 -1.25510 0.00089 -0.01911 0.04394 0.02487 -1.23023 D5 0.79562 -0.00174 -0.00707 0.02290 0.01572 0.81134 D6 2.94433 0.00022 -0.01103 0.04247 0.03143 2.97577 D7 0.80755 0.00139 -0.01929 0.04991 0.03071 0.83826 D8 2.85827 -0.00125 -0.00725 0.02888 0.02156 2.87983 D9 -1.27621 0.00071 -0.01120 0.04845 0.03728 -1.23893 D10 -3.09933 0.00083 0.01855 0.01725 0.03580 -3.06353 D11 -0.98719 0.00086 0.01825 0.01890 0.03716 -0.95004 D12 1.02953 0.00088 0.01792 0.01976 0.03768 1.06721 D13 1.01085 -0.00063 0.01528 0.01439 0.02966 1.04050 D14 3.12298 -0.00060 0.01498 0.01604 0.03101 -3.12919 D15 -1.14348 -0.00058 0.01464 0.01690 0.03153 -1.11195 D16 -1.07623 0.00022 0.01694 0.01766 0.03461 -1.04162 D17 1.03590 0.00025 0.01664 0.01931 0.03596 1.07186 D18 3.05262 0.00027 0.01630 0.02017 0.03648 3.08911 D19 2.89028 0.00069 0.01181 0.03375 0.04556 2.93584 D20 -1.29526 0.00034 0.01185 0.03033 0.04218 -1.25308 D21 0.79046 0.00074 0.01447 0.03354 0.04801 0.83847 D22 -1.21762 0.00011 0.01427 0.02671 0.04098 -1.17664 D23 0.88003 -0.00024 0.01431 0.02329 0.03760 0.91763 D24 2.96575 0.00016 0.01693 0.02650 0.04343 3.00918 D25 0.85092 -0.00009 0.01260 0.02351 0.03612 0.88704 D26 2.94857 -0.00044 0.01264 0.02010 0.03274 2.98131 D27 -1.24889 -0.00004 0.01525 0.02330 0.03856 -1.21033 D28 1.92883 0.00070 0.08360 -0.04734 0.03632 1.96516 D29 -2.30965 0.00044 0.09851 -0.07008 0.02840 -2.28125 D30 -0.15212 0.00039 0.09721 -0.07060 0.02665 -0.12547 D31 -0.18914 -0.00095 0.06534 -0.03386 0.03149 -0.15765 D32 1.85556 -0.00121 0.08025 -0.05660 0.02356 1.87913 D33 -2.27009 -0.00126 0.07895 -0.05712 0.02181 -2.24828 D34 -2.25359 0.00070 0.07905 -0.04254 0.03656 -2.21703 D35 -0.20889 0.00045 0.09396 -0.06528 0.02863 -0.18026 D36 1.94864 0.00039 0.09266 -0.06580 0.02688 1.97552 D37 -1.87900 0.00047 -0.08084 0.04227 -0.03847 -1.91747 D38 1.23152 0.00094 -0.06907 0.03215 -0.03683 1.19469 D39 0.22114 -0.00018 -0.06813 0.02147 -0.04669 0.17445 D40 -2.95153 0.00029 -0.05636 0.01135 -0.04505 -2.99658 D41 2.26056 -0.00137 -0.08097 0.02438 -0.05665 2.20391 D42 -0.91210 -0.00090 -0.06920 0.01425 -0.05502 -0.96711 D43 3.03812 0.00009 0.00427 -0.00516 -0.00090 3.03723 D44 -1.15623 0.00010 0.00430 -0.00506 -0.00076 -1.15699 D45 0.95036 0.00015 0.00443 -0.00475 -0.00032 0.95004 D46 0.93381 0.00001 0.00401 -0.00663 -0.00263 0.93118 D47 3.02264 0.00002 0.00404 -0.00654 -0.00250 3.02014 D48 -1.15395 0.00007 0.00417 -0.00622 -0.00206 -1.15601 D49 -1.10953 -0.00018 0.00447 -0.00845 -0.00399 -1.11352 D50 0.97930 -0.00016 0.00450 -0.00836 -0.00386 0.97544 D51 3.08589 -0.00012 0.00463 -0.00804 -0.00342 3.08248 Item Value Threshold Converged? Maximum Force 0.006316 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.121374 0.001800 NO RMS Displacement 0.034614 0.001200 NO Predicted change in Energy=-3.552591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012437 0.021209 -0.007279 2 6 0 -0.045958 -0.124366 1.522820 3 7 0 1.347231 -0.354451 2.050369 4 1 0 1.518974 0.539789 2.587288 5 1 0 1.405115 -1.148897 2.694219 6 1 0 2.055479 -0.492301 1.322991 7 6 0 -0.544089 1.167746 2.240192 8 8 0 0.360364 1.788013 2.887614 9 8 0 -1.748628 1.467616 2.077688 10 1 0 -0.660893 -0.981935 1.807727 11 6 0 -1.419830 -0.144758 -0.588763 12 6 0 -1.451235 -0.120711 -2.115765 13 1 0 -2.457554 -0.348013 -2.480161 14 1 0 -1.170308 0.858845 -2.510875 15 1 0 -0.765896 -0.865288 -2.534876 16 1 0 -1.826481 -1.102109 -0.237594 17 1 0 -2.060501 0.640527 -0.178118 18 6 0 0.642307 1.340377 -0.423936 19 1 0 0.853064 1.350847 -1.495557 20 1 0 -0.024328 2.177599 -0.193715 21 1 0 1.588489 1.514357 0.098323 22 1 0 0.594877 -0.812888 -0.394413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537375 0.000000 3 N 2.494741 1.507389 0.000000 4 H 3.057110 2.005793 1.057092 0.000000 5 H 3.267521 2.127781 1.024226 1.695895 0.000000 6 H 2.511889 2.142742 1.024547 1.717992 1.653590 7 C 2.578435 1.559587 2.435201 2.184269 3.061433 8 O 3.411888 2.384314 2.503006 1.729345 3.123195 9 O 3.074661 2.396116 3.592355 3.434789 4.143953 10 H 2.172796 1.093043 2.117822 2.770411 2.254359 11 C 1.531804 2.519271 3.829571 4.380922 4.445962 12 C 2.556559 3.900528 5.024213 5.601527 5.687868 13 H 3.497151 4.678640 5.916260 6.502308 6.506600 14 H 2.882757 4.301344 5.349302 5.772807 6.144659 15 H 2.782503 4.187143 5.074517 5.781992 5.668964 16 H 2.146077 2.687992 3.983242 4.676308 4.363592 17 H 2.146464 2.745293 4.191511 4.524406 4.843847 18 C 1.530521 2.531608 3.080835 3.236813 4.062174 19 H 2.175316 3.477800 3.965581 4.215552 4.909960 20 H 2.164467 2.871586 3.650803 3.577454 4.631311 21 H 2.191713 2.717724 2.713140 2.673867 3.723604 22 H 1.102007 2.135536 2.598684 3.402093 3.210769 6 7 8 9 10 6 H 0.000000 7 C 3.217882 0.000000 8 O 3.243654 1.273546 0.000000 9 O 4.345351 1.251897 2.281771 0.000000 10 H 2.802390 2.195859 3.143523 2.693761 0.000000 11 C 3.981628 3.239225 4.357739 3.133340 2.649532 12 C 4.925461 4.632213 5.653221 4.494026 4.093915 13 H 5.903580 5.314190 6.427774 4.957123 4.692104 14 H 5.189395 4.802105 5.687705 4.664758 4.722108 15 H 4.793997 5.194583 6.140998 5.261553 4.345438 16 H 4.228109 3.596692 4.785605 3.459780 2.357197 17 H 4.525253 2.902703 4.071365 2.422808 2.921450 18 C 2.899572 2.921458 3.353540 3.462785 3.474447 19 H 3.575920 3.992667 4.432387 4.421597 4.318058 20 H 3.708687 2.685862 3.129592 2.938801 3.793896 21 H 2.396782 3.042307 3.059955 3.880260 3.770047 22 H 2.277194 3.487305 4.194208 4.099268 2.540661 11 12 13 14 15 11 C 0.000000 12 C 1.527513 0.000000 13 H 2.166926 1.094133 0.000000 14 H 2.182657 1.092960 1.764781 0.000000 15 H 2.175809 1.095326 1.769823 1.771090 0.000000 16 H 1.097818 2.152086 2.448677 3.073062 2.541343 17 H 1.093509 2.169139 2.536586 2.506365 3.081848 18 C 2.546606 3.062675 4.085077 2.805843 3.362150 19 H 2.867953 2.803558 3.849125 2.316672 2.934700 20 H 2.738034 3.318519 4.186543 2.902002 3.910258 21 H 3.503532 4.100678 5.146598 3.853384 4.259058 22 H 2.131481 2.762016 3.726095 3.223349 2.536933 16 17 18 19 20 16 H 0.000000 17 H 1.759285 0.000000 18 C 3.477840 2.802746 0.000000 19 H 3.844401 3.275525 1.092200 0.000000 20 H 3.742481 2.551241 1.094689 1.774298 0.000000 21 H 4.315177 3.762330 1.094662 1.762963 1.768150 22 H 2.443607 3.034836 2.153989 2.441501 3.060508 21 22 21 H 0.000000 22 H 2.578007 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752871 0.608176 -0.084458 2 6 0 0.618286 0.336288 -0.724400 3 7 0 1.501832 1.549905 -0.587643 4 1 0 2.242666 1.196509 0.078479 5 1 0 1.945897 1.822904 -1.469299 6 1 0 1.027291 2.375870 -0.210429 7 6 0 1.396215 -0.814870 -0.015900 8 8 0 2.415044 -0.428801 0.643538 9 8 0 0.924881 -1.967740 -0.142312 10 1 0 0.502416 0.121204 -1.789790 11 6 0 -1.774981 -0.431753 -0.553780 12 6 0 -3.189875 -0.163447 -0.044484 13 1 0 -3.896369 -0.869252 -0.491512 14 1 0 -3.256593 -0.272160 1.041008 15 1 0 -3.516122 0.849161 -0.305113 16 1 0 -1.784305 -0.433932 -1.651557 17 1 0 -1.433615 -1.421638 -0.238568 18 6 0 -0.647766 0.680197 1.440751 19 1 0 -1.567657 1.074788 1.877785 20 1 0 -0.470251 -0.319163 1.850765 21 1 0 0.173929 1.325367 1.767646 22 1 0 -1.093570 1.585792 -0.462096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4492045 1.0929795 0.9443786 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6190319581 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.31D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011790 0.000311 -0.002201 Ang= 1.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7188912. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 6.39D-15 for 1231 1117. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 806. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-11 for 1452 1451. Error on total polarization charges = 0.00596 SCF Done: E(RHF) = -438.962889224 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218277359 words. Actual scratch disk usage= 194988015 words. GetIJB would need an additional 46503483 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5404994941D-01 E2= -0.1698519485D+00 alpha-beta T2 = 0.3053562661D+00 E2= -0.9753927658D+00 beta-beta T2 = 0.5404994941D-01 E2= -0.1698519485D+00 ANorm= 0.1188888626D+01 E2 = -0.1315096663D+01 EUMP2 = -0.44027798588670D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.71D-03 Max=1.07D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.65D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.40D-04 Max=7.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.17D-05 Max=4.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.81D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.01D-06 Max=4.10D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.73D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.78D-08 Max=8.50D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.45D-08 Max=1.63D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.13D-09 Max=5.20D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-09 Max=1.57D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.56D-10 Max=5.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-10 Max=1.66D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.35D-11 Max=3.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004446 -0.000646154 0.000415639 2 6 0.001171430 0.000237620 -0.001925288 3 7 -0.000766664 -0.000656780 0.001376089 4 1 0.000044882 0.000049259 -0.000588636 5 1 -0.000308263 -0.000023161 -0.000066626 6 1 -0.000388396 0.000156355 -0.000292082 7 6 -0.000797722 0.000134036 -0.000132617 8 8 0.000255155 0.000856954 0.000635089 9 8 0.000795770 -0.000754266 0.000536935 10 1 0.000304126 0.000205939 0.000287059 11 6 -0.000410931 0.000066044 -0.000815181 12 6 0.000165668 -0.000070066 0.000155585 13 1 0.000121628 0.000032721 0.000034548 14 1 -0.000084785 -0.000120229 -0.000079652 15 1 -0.000090724 0.000089348 0.000043040 16 1 -0.000084197 0.000291093 0.000106682 17 1 0.000124162 -0.000212061 -0.000037223 18 6 -0.000583337 0.000158380 0.000691338 19 1 -0.000077230 -0.000038234 0.000122098 20 1 0.000163798 -0.000206896 -0.000254060 21 1 0.000364483 0.000193855 -0.000348914 22 1 0.000085594 0.000256242 0.000136179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001925288 RMS 0.000483649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001114678 RMS 0.000322466 Search for a local minimum. Step number 13 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -3.05D-04 DEPred=-3.55D-04 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 4.7027D+00 7.0458D-01 Trust test= 8.59D-01 RLast= 2.35D-01 DXMaxT set to 2.80D+00 ITU= 1 0 1 1 1 1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00228 0.00267 0.00276 0.00290 Eigenvalues --- 0.00875 0.03370 0.03445 0.04025 0.04443 Eigenvalues --- 0.04659 0.04785 0.04963 0.05025 0.05333 Eigenvalues --- 0.05379 0.05492 0.05530 0.05815 0.06298 Eigenvalues --- 0.07779 0.08413 0.12228 0.15343 0.15621 Eigenvalues --- 0.15835 0.15991 0.16000 0.16006 0.16020 Eigenvalues --- 0.16149 0.16284 0.16463 0.17472 0.17649 Eigenvalues --- 0.20258 0.22074 0.24834 0.27036 0.28198 Eigenvalues --- 0.28724 0.28967 0.29480 0.30755 0.31703 Eigenvalues --- 0.31833 0.31903 0.32056 0.32130 0.32220 Eigenvalues --- 0.32249 0.32278 0.32288 0.32444 0.32753 Eigenvalues --- 0.34006 0.42390 0.48021 0.65781 0.98292 RFO step: Lambda=-2.52786741D-04 EMin= 6.52719065D-04 Quartic linear search produced a step of -0.08623. Iteration 1 RMS(Cart)= 0.03949829 RMS(Int)= 0.00110862 Iteration 2 RMS(Cart)= 0.00117383 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90522 -0.00019 0.00018 -0.00065 -0.00047 2.90475 R2 2.89469 0.00045 -0.00017 0.00205 0.00188 2.89657 R3 2.89227 -0.00002 -0.00019 0.00141 0.00122 2.89348 R4 2.08249 -0.00019 0.00001 -0.00055 -0.00054 2.08195 R5 2.84855 -0.00110 0.00031 -0.00487 -0.00456 2.84399 R6 2.94719 0.00060 -0.00004 0.00153 0.00149 2.94868 R7 2.06555 -0.00026 -0.00008 -0.00048 -0.00056 2.06499 R8 1.99761 -0.00025 0.00100 -0.00371 -0.00271 1.99491 R9 1.93551 -0.00004 -0.00026 0.00224 0.00198 1.93749 R10 1.93611 -0.00009 -0.00025 0.00202 0.00177 1.93789 R11 2.40665 0.00092 -0.00029 0.00368 0.00340 2.41005 R12 2.36574 -0.00102 0.00001 -0.00109 -0.00108 2.36466 R13 2.88658 -0.00015 0.00007 -0.00096 -0.00089 2.88569 R14 2.07458 -0.00019 0.00001 -0.00065 -0.00064 2.07394 R15 2.06643 -0.00024 -0.00005 -0.00018 -0.00024 2.06620 R16 2.06761 -0.00013 0.00001 -0.00040 -0.00039 2.06722 R17 2.06540 -0.00010 -0.00004 0.00007 0.00003 2.06543 R18 2.06987 -0.00013 -0.00001 -0.00023 -0.00024 2.06963 R19 2.06396 -0.00013 -0.00005 -0.00003 -0.00007 2.06388 R20 2.06866 -0.00031 -0.00002 -0.00019 -0.00021 2.06845 R21 2.06861 0.00018 0.00009 -0.00021 -0.00012 2.06849 A1 1.92572 0.00053 0.00073 0.00102 0.00175 1.92746 A2 1.94109 0.00004 -0.00096 0.00475 0.00379 1.94488 A3 1.86500 -0.00024 -0.00030 0.00038 0.00008 1.86509 A4 1.96394 -0.00050 0.00023 -0.00441 -0.00419 1.95975 A5 1.86604 0.00003 0.00014 -0.00084 -0.00070 1.86534 A6 1.89756 0.00014 0.00016 -0.00092 -0.00076 1.89680 A7 1.92050 0.00025 0.00063 -0.00304 -0.00241 1.91809 A8 1.96743 0.00051 -0.00105 0.00495 0.00390 1.97133 A9 1.92408 0.00004 -0.00053 0.00509 0.00455 1.92863 A10 1.83452 -0.00017 0.00083 -0.00245 -0.00162 1.83291 A11 1.88493 -0.00039 0.00041 -0.00523 -0.00482 1.88011 A12 1.92882 -0.00028 -0.00017 -0.00022 -0.00040 1.92842 A13 1.77092 -0.00004 -0.00123 0.00278 0.00155 1.77247 A14 1.97211 -0.00021 0.00092 -0.00727 -0.00636 1.96575 A15 1.99432 -0.00064 0.00019 -0.00338 -0.00320 1.99112 A16 1.90465 0.00034 0.00085 -0.00147 -0.00062 1.90403 A17 1.94132 0.00009 -0.00012 0.00344 0.00332 1.94465 A18 1.87849 0.00047 -0.00056 0.00571 0.00514 1.88363 A19 1.99381 0.00111 0.00119 -0.00044 0.00073 1.99455 A20 2.03316 -0.00078 -0.00097 0.00002 -0.00096 2.03219 A21 2.25576 -0.00032 -0.00022 0.00068 0.00044 2.25620 A22 1.97868 -0.00013 0.00011 -0.00188 -0.00176 1.97691 A23 1.88956 0.00006 -0.00013 0.00120 0.00106 1.89062 A24 1.89435 0.00000 0.00016 -0.00087 -0.00071 1.89364 A25 1.90274 0.00004 -0.00007 0.00125 0.00118 1.90392 A26 1.93056 0.00013 -0.00002 0.00158 0.00155 1.93211 A27 1.86408 -0.00010 -0.00005 -0.00127 -0.00132 1.86276 A28 1.92685 -0.00002 0.00001 -0.00030 -0.00028 1.92656 A29 1.95003 0.00018 -0.00006 0.00131 0.00126 1.95129 A30 1.93793 -0.00002 0.00002 -0.00028 -0.00026 1.93767 A31 1.87779 -0.00009 0.00001 -0.00045 -0.00044 1.87735 A32 1.88265 -0.00001 0.00002 -0.00036 -0.00034 1.88231 A33 1.88609 -0.00006 -0.00001 0.00002 0.00001 1.88610 A34 1.93683 -0.00028 0.00009 -0.00298 -0.00289 1.93394 A35 1.91923 0.00007 -0.00023 0.00221 0.00197 1.92120 A36 1.95721 0.00059 0.00003 0.00421 0.00424 1.96145 A37 1.89286 -0.00005 0.00031 -0.00446 -0.00415 1.88871 A38 1.87527 -0.00025 0.00010 -0.00136 -0.00126 1.87401 A39 1.88019 -0.00010 -0.00029 0.00216 0.00186 1.88205 D1 2.86081 -0.00012 -0.00228 -0.01185 -0.01413 2.84669 D2 -1.38080 0.00015 -0.00149 -0.01381 -0.01531 -1.39611 D3 0.78362 0.00018 -0.00284 -0.00666 -0.00950 0.77412 D4 -1.23023 -0.00034 -0.00214 -0.01334 -0.01548 -1.24571 D5 0.81134 -0.00008 -0.00136 -0.01531 -0.01666 0.79467 D6 2.97577 -0.00004 -0.00271 -0.00816 -0.01086 2.96491 D7 0.83826 -0.00029 -0.00265 -0.01159 -0.01424 0.82402 D8 2.87983 -0.00003 -0.00186 -0.01356 -0.01542 2.86441 D9 -1.23893 0.00001 -0.00321 -0.00641 -0.00962 -1.24855 D10 -3.06353 0.00014 -0.00309 0.04105 0.03796 -3.02556 D11 -0.95004 0.00014 -0.00320 0.04226 0.03906 -0.91098 D12 1.06721 0.00006 -0.00325 0.04094 0.03769 1.10490 D13 1.04050 0.00004 -0.00256 0.03731 0.03476 1.07526 D14 -3.12919 0.00005 -0.00267 0.03853 0.03586 -3.09334 D15 -1.11195 -0.00004 -0.00272 0.03721 0.03449 -1.07746 D16 -1.04162 0.00014 -0.00298 0.04155 0.03857 -1.00306 D17 1.07186 0.00015 -0.00310 0.04277 0.03966 1.11153 D18 3.08911 0.00006 -0.00315 0.04145 0.03830 3.12741 D19 2.93584 -0.00011 -0.00393 0.02351 0.01958 2.95542 D20 -1.25308 -0.00031 -0.00364 0.01748 0.01384 -1.23924 D21 0.83847 0.00000 -0.00414 0.02445 0.02032 0.85879 D22 -1.17664 0.00025 -0.00353 0.02517 0.02163 -1.15500 D23 0.91763 0.00005 -0.00324 0.01914 0.01589 0.93352 D24 3.00918 0.00036 -0.00374 0.02611 0.02237 3.03155 D25 0.88704 0.00007 -0.00311 0.02085 0.01774 0.90477 D26 2.98131 -0.00013 -0.00282 0.01482 0.01199 2.99330 D27 -1.21033 0.00018 -0.00333 0.02179 0.01847 -1.19186 D28 1.96516 -0.00004 -0.00313 -0.08166 -0.08480 1.88036 D29 -2.28125 0.00025 -0.00245 -0.08497 -0.08743 -2.36868 D30 -0.12547 0.00019 -0.00230 -0.08590 -0.08820 -0.21367 D31 -0.15765 -0.00068 -0.00272 -0.08447 -0.08719 -0.24484 D32 1.87913 -0.00039 -0.00203 -0.08779 -0.08982 1.78931 D33 -2.24828 -0.00045 -0.00188 -0.08872 -0.09059 -2.33887 D34 -2.21703 -0.00008 -0.00315 -0.08047 -0.08362 -2.30065 D35 -0.18026 0.00020 -0.00247 -0.08378 -0.08625 -0.26651 D36 1.97552 0.00015 -0.00232 -0.08471 -0.08702 1.88850 D37 -1.91747 -0.00009 0.00332 0.06291 0.06622 -1.85124 D38 1.19469 0.00037 0.00318 0.07119 0.07436 1.26905 D39 0.17445 0.00038 0.00403 0.06039 0.06441 0.23886 D40 -2.99658 0.00084 0.00388 0.06866 0.07255 -2.92403 D41 2.20391 -0.00031 0.00488 0.05280 0.05769 2.26160 D42 -0.96711 0.00016 0.00474 0.06108 0.06582 -0.90129 D43 3.03723 -0.00001 0.00008 -0.00217 -0.00209 3.03514 D44 -1.15699 -0.00002 0.00007 -0.00208 -0.00201 -1.15900 D45 0.95004 0.00002 0.00003 -0.00135 -0.00132 0.94872 D46 0.93118 -0.00003 0.00023 -0.00334 -0.00311 0.92807 D47 3.02014 -0.00004 0.00022 -0.00325 -0.00303 3.01711 D48 -1.15601 0.00000 0.00018 -0.00252 -0.00234 -1.15835 D49 -1.11352 0.00000 0.00034 -0.00346 -0.00312 -1.11664 D50 0.97544 -0.00001 0.00033 -0.00337 -0.00304 0.97240 D51 3.08248 0.00003 0.00029 -0.00264 -0.00234 3.08013 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.177046 0.001800 NO RMS Displacement 0.039492 0.001200 NO Predicted change in Energy=-1.409354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014044 0.037749 -0.007036 2 6 0 -0.050249 -0.125451 1.520972 3 7 0 1.339741 -0.371282 2.042938 4 1 0 1.553354 0.547652 2.516589 5 1 0 1.372409 -1.123076 2.739305 6 1 0 2.028513 -0.585989 1.314161 7 6 0 -0.537701 1.160170 2.258766 8 8 0 0.387313 1.806097 2.853432 9 8 0 -1.757140 1.425879 2.168298 10 1 0 -0.666835 -0.983479 1.799734 11 6 0 -1.418815 -0.130754 -0.596695 12 6 0 -1.434813 -0.141581 -2.123615 13 1 0 -2.438689 -0.371396 -2.492521 14 1 0 -1.144199 0.826517 -2.539463 15 1 0 -0.750362 -0.900012 -2.518290 16 1 0 -1.837293 -1.075452 -0.226712 17 1 0 -2.055919 0.668864 -0.209140 18 6 0 0.630490 1.366073 -0.412747 19 1 0 0.822752 1.391703 -1.487546 20 1 0 -0.035708 2.198302 -0.164399 21 1 0 1.585211 1.538137 0.094250 22 1 0 0.599751 -0.787459 -0.402102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537125 0.000000 3 N 2.490469 1.504976 0.000000 4 H 3.014203 2.003962 1.055659 0.000000 5 H 3.288184 2.122156 1.025274 1.695192 0.000000 6 H 2.511305 2.139186 1.025486 1.719520 1.658303 7 C 2.582228 1.560375 2.432430 2.194120 3.015402 8 O 3.386801 2.387004 2.510976 1.748370 3.092490 9 O 3.114059 2.395649 3.582761 3.442668 4.076432 10 H 2.175652 1.092748 2.111937 2.790606 2.249621 11 C 1.532799 2.521411 3.825591 4.357357 4.461449 12 C 2.555514 3.898755 5.011095 5.561985 5.700159 13 H 3.496274 4.676885 5.903127 6.470875 6.516248 14 H 2.883156 4.311624 5.348184 5.737440 6.164383 15 H 2.779921 4.172019 5.045086 5.723010 5.674347 16 H 2.147489 2.674028 3.967456 4.653670 4.370550 17 H 2.146720 2.765310 4.205267 4.524505 4.863930 18 C 1.531166 2.535216 3.090603 3.178443 4.084328 19 H 2.173782 3.480671 3.979913 4.156837 4.948990 20 H 2.166384 2.870630 3.656085 3.526678 4.630965 21 H 2.195231 2.734555 2.739256 2.617212 3.758145 22 H 1.101722 2.135174 2.588244 3.348229 3.252396 6 7 8 9 10 6 H 0.000000 7 C 3.244504 0.000000 8 O 3.284048 1.275344 0.000000 9 O 4.371308 1.251326 2.283124 0.000000 10 H 2.767432 2.196045 3.162790 2.670132 0.000000 11 C 3.967705 3.255227 4.349353 3.191043 2.652449 12 C 4.900044 4.658823 5.646644 4.580539 4.085493 13 H 5.873054 5.341739 6.427050 5.041620 4.683755 14 H 5.187648 4.847903 5.691083 4.785179 4.725738 15 H 4.744306 5.206711 6.121498 5.327990 4.319639 16 H 4.190264 3.586718 4.768593 3.463979 2.341989 17 H 4.536264 2.938865 4.079465 2.512877 2.948791 18 C 2.957571 2.923021 3.304646 3.516553 3.478293 19 H 3.635202 3.992404 4.382399 4.474617 4.320483 20 H 3.768213 2.683550 3.072471 3.000240 3.792080 21 H 2.489300 3.055281 3.019908 3.935173 3.786679 22 H 2.242211 3.488162 4.167753 4.130467 2.547695 11 12 13 14 15 11 C 0.000000 12 C 1.527043 0.000000 13 H 2.166150 1.093925 0.000000 14 H 2.183147 1.092978 1.764342 0.000000 15 H 2.175113 1.095198 1.769335 1.771005 0.000000 16 H 1.097481 2.152289 2.447705 3.073546 2.542347 17 H 1.093385 2.169749 2.538204 2.507288 3.081887 18 C 2.544402 3.076616 4.094400 2.821978 3.387508 19 H 2.852388 2.802168 3.841287 2.301056 2.964639 20 H 2.743058 3.357242 4.218745 2.958289 3.956145 21 H 3.505250 4.106206 5.150677 3.859084 4.269057 22 H 2.131604 2.742301 3.711478 3.196027 2.512713 16 17 18 19 20 16 H 0.000000 17 H 1.758052 0.000000 18 C 3.476436 2.782867 0.000000 19 H 3.840885 3.231650 1.092160 0.000000 20 H 3.737252 2.534252 1.094578 1.771517 0.000000 21 H 4.318263 3.755730 1.094598 1.762063 1.769208 22 H 2.460260 3.034913 2.153778 2.444722 3.061875 21 22 21 H 0.000000 22 H 2.574082 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760397 0.589984 -0.080135 2 6 0 0.607221 0.323624 -0.729311 3 7 0 1.469986 1.552647 -0.628865 4 1 0 2.173177 1.258273 0.101396 5 1 0 1.962355 1.761565 -1.503573 6 1 0 0.963635 2.397096 -0.342269 7 6 0 1.415737 -0.798143 -0.006323 8 8 0 2.393490 -0.372152 0.692986 9 8 0 1.009697 -1.970532 -0.168960 10 1 0 0.488042 0.086596 -1.789364 11 6 0 -1.779839 -0.463214 -0.528448 12 6 0 -3.200264 -0.169520 -0.050958 13 1 0 -3.903825 -0.886252 -0.484513 14 1 0 -3.285686 -0.239997 1.036395 15 1 0 -3.516117 0.834992 -0.352043 16 1 0 -1.771623 -0.506553 -1.625042 17 1 0 -1.446945 -1.441902 -0.172303 18 6 0 -0.648497 0.677783 1.444411 19 1 0 -1.577791 1.050325 1.880804 20 1 0 -0.446453 -0.312784 1.864002 21 1 0 0.155094 1.348097 1.765449 22 1 0 -1.113023 1.560398 -0.464507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4351579 1.0857790 0.9435855 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.0611803082 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.30D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.006322 0.000197 -0.006498 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7133292. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 6.44D-15 for 1199 293. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 169. Iteration 1 A^-1*A deviation from orthogonality is 8.81D-13 for 1443 1435. Error on total polarization charges = 0.00598 SCF Done: E(RHF) = -438.963124668 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218277359 words. Actual scratch disk usage= 194988015 words. GetIJB would need an additional 46503063 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5403116343D-01 E2= -0.1697822075D+00 alpha-beta T2 = 0.3053910565D+00 E2= -0.9753427335D+00 beta-beta T2 = 0.5403116343D-01 E2= -0.1697822075D+00 ANorm= 0.1188887456D+01 E2 = -0.1314907149D+01 EUMP2 = -0.44027803181679D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.71D-03 Max=1.08D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.54D-03 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=7.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.63D-04 Max=1.22D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.18D-05 Max=4.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.78D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-06 Max=3.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.38D-07 Max=1.17D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.12D-07 Max=1.07D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.32D-07 Max=2.52D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.63D-08 Max=9.60D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.44D-08 Max=1.43D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.09D-09 Max=5.08D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-09 Max=1.60D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.51D-10 Max=5.88D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.88D-11 Max=1.87D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.31D-11 Max=3.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542227 0.000146682 0.000196146 2 6 0.000650808 0.000239778 -0.000585197 3 7 0.000827371 0.000297673 -0.000118024 4 1 -0.000039265 -0.000688032 0.000550099 5 1 0.000256369 0.001025918 -0.000383741 6 1 -0.000380314 -0.000155114 0.000694754 7 6 0.000408264 0.000213135 0.001587955 8 8 -0.000798935 -0.000888941 -0.001299482 9 8 0.000283335 -0.000364928 -0.000941444 10 1 -0.000298475 0.000351247 -0.000331146 11 6 0.000575757 -0.000033179 0.000211337 12 6 -0.000214502 0.000281409 -0.000053423 13 1 -0.000010859 0.000038144 -0.000054859 14 1 -0.000060505 -0.000149040 -0.000026388 15 1 -0.000065108 0.000053766 0.000168055 16 1 -0.000084033 0.000124936 -0.000073423 17 1 -0.000478042 0.000149066 0.000104059 18 6 -0.000264471 -0.000075728 0.000260843 19 1 0.000060766 -0.000199739 0.000000177 20 1 0.000134047 -0.000244452 0.000076001 21 1 0.000050978 -0.000097361 -0.000057868 22 1 -0.000010958 -0.000025239 0.000075569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587955 RMS 0.000445277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001638822 RMS 0.000399209 Search for a local minimum. Step number 14 out of a maximum of 121 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 12 13 14 DE= -4.59D-05 DEPred=-1.41D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.36D-01 DXMaxT set to 2.80D+00 ITU= 0 1 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00056 0.00190 0.00267 0.00289 0.00431 Eigenvalues --- 0.00889 0.03340 0.03432 0.04175 0.04664 Eigenvalues --- 0.04741 0.04825 0.05008 0.05116 0.05291 Eigenvalues --- 0.05371 0.05517 0.05553 0.06163 0.06304 Eigenvalues --- 0.08041 0.08401 0.12235 0.15042 0.15477 Eigenvalues --- 0.15895 0.15995 0.16002 0.16017 0.16077 Eigenvalues --- 0.16139 0.16282 0.16954 0.17436 0.17863 Eigenvalues --- 0.20408 0.22071 0.25596 0.26856 0.28320 Eigenvalues --- 0.28734 0.29033 0.29989 0.31430 0.31733 Eigenvalues --- 0.31831 0.31900 0.32070 0.32171 0.32224 Eigenvalues --- 0.32274 0.32287 0.32398 0.32433 0.33178 Eigenvalues --- 0.33915 0.43206 0.45722 0.66237 0.98411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.98914806D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64209 0.35791 Iteration 1 RMS(Cart)= 0.04614841 RMS(Int)= 0.00072068 Iteration 2 RMS(Cart)= 0.00102081 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 -0.00084 0.00017 -0.00247 -0.00230 2.90245 R2 2.89657 0.00014 -0.00067 0.00159 0.00092 2.89749 R3 2.89348 -0.00061 -0.00044 -0.00024 -0.00068 2.89280 R4 2.08195 -0.00001 0.00019 -0.00042 -0.00023 2.08173 R5 2.84399 0.00079 0.00163 -0.00191 -0.00027 2.84372 R6 2.94868 -0.00114 -0.00053 -0.00023 -0.00076 2.94792 R7 2.06499 -0.00019 0.00020 -0.00141 -0.00121 2.06378 R8 1.99491 -0.00036 0.00097 -0.00520 -0.00423 1.99067 R9 1.93749 -0.00100 -0.00071 0.00003 -0.00068 1.93681 R10 1.93789 -0.00072 -0.00063 -0.00024 -0.00087 1.93701 R11 2.41005 -0.00164 -0.00122 0.00118 -0.00004 2.41001 R12 2.36466 -0.00028 0.00039 -0.00028 0.00010 2.36477 R13 2.88569 -0.00002 0.00032 -0.00091 -0.00059 2.88510 R14 2.07394 -0.00010 0.00023 -0.00088 -0.00065 2.07328 R15 2.06620 0.00042 0.00008 0.00054 0.00062 2.06682 R16 2.06722 0.00002 0.00014 -0.00048 -0.00034 2.06688 R17 2.06543 -0.00013 -0.00001 -0.00037 -0.00038 2.06505 R18 2.06963 -0.00014 0.00009 -0.00060 -0.00052 2.06911 R19 2.06388 0.00000 0.00003 -0.00025 -0.00022 2.06366 R20 2.06845 -0.00025 0.00008 -0.00072 -0.00064 2.06781 R21 2.06849 0.00000 0.00004 -0.00067 -0.00063 2.06786 A1 1.92746 -0.00039 -0.00062 -0.00389 -0.00451 1.92295 A2 1.94488 0.00001 -0.00136 0.00451 0.00314 1.94802 A3 1.86509 0.00017 -0.00003 0.00168 0.00165 1.86674 A4 1.95975 0.00017 0.00150 -0.00345 -0.00195 1.95780 A5 1.86534 0.00024 0.00025 0.00243 0.00269 1.86802 A6 1.89680 -0.00018 0.00027 -0.00106 -0.00078 1.89601 A7 1.91809 0.00115 0.00086 0.00212 0.00298 1.92107 A8 1.97133 -0.00086 -0.00140 -0.00155 -0.00294 1.96838 A9 1.92863 -0.00031 -0.00163 0.00096 -0.00067 1.92796 A10 1.83291 -0.00009 0.00058 -0.00104 -0.00045 1.83245 A11 1.88011 0.00003 0.00172 -0.00055 0.00117 1.88128 A12 1.92842 0.00015 0.00014 0.00003 0.00018 1.92860 A13 1.77247 0.00039 -0.00055 0.00567 0.00510 1.77757 A14 1.96575 0.00025 0.00228 -0.00738 -0.00510 1.96065 A15 1.99112 0.00027 0.00115 0.00063 0.00177 1.99289 A16 1.90403 -0.00063 0.00022 -0.01076 -0.01054 1.89349 A17 1.94465 0.00001 -0.00119 0.00848 0.00726 1.95190 A18 1.88363 -0.00030 -0.00184 0.00292 0.00109 1.88472 A19 1.99455 -0.00013 -0.00026 -0.00241 -0.00270 1.99185 A20 2.03219 -0.00088 0.00034 -0.00038 -0.00007 2.03213 A21 2.25620 0.00099 -0.00016 0.00257 0.00238 2.25859 A22 1.97691 0.00033 0.00063 -0.00027 0.00036 1.97728 A23 1.89062 -0.00005 -0.00038 0.00134 0.00096 1.89158 A24 1.89364 0.00005 0.00025 0.00005 0.00030 1.89394 A25 1.90392 -0.00007 -0.00042 0.00119 0.00077 1.90469 A26 1.93211 -0.00025 -0.00056 -0.00035 -0.00090 1.93121 A27 1.86276 -0.00003 0.00047 -0.00205 -0.00157 1.86119 A28 1.92656 0.00009 0.00010 -0.00012 -0.00001 1.92655 A29 1.95129 0.00014 -0.00045 0.00137 0.00092 1.95220 A30 1.93767 -0.00021 0.00009 -0.00090 -0.00080 1.93687 A31 1.87735 -0.00009 0.00016 -0.00036 -0.00020 1.87715 A32 1.88231 0.00005 0.00012 -0.00011 0.00001 1.88232 A33 1.88610 0.00003 0.00000 0.00009 0.00008 1.88618 A34 1.93394 -0.00019 0.00103 -0.00433 -0.00330 1.93065 A35 1.92120 -0.00006 -0.00071 0.00269 0.00199 1.92319 A36 1.96145 -0.00005 -0.00152 0.00317 0.00165 1.96310 A37 1.88871 0.00020 0.00149 -0.00271 -0.00122 1.88749 A38 1.87401 0.00005 0.00045 -0.00120 -0.00074 1.87326 A39 1.88205 0.00007 -0.00067 0.00223 0.00156 1.88361 D1 2.84669 0.00049 0.00506 0.06079 0.06585 2.91254 D2 -1.39611 0.00059 0.00548 0.05993 0.06541 -1.33070 D3 0.77412 -0.00008 0.00340 0.05956 0.06296 0.83707 D4 -1.24571 0.00042 0.00554 0.05671 0.06225 -1.18346 D5 0.79467 0.00053 0.00596 0.05585 0.06181 0.85649 D6 2.96491 -0.00014 0.00389 0.05548 0.05936 3.02426 D7 0.82402 0.00031 0.00510 0.05898 0.06408 0.88810 D8 2.86441 0.00041 0.00552 0.05812 0.06364 2.92805 D9 -1.24855 -0.00026 0.00344 0.05775 0.06119 -1.18736 D10 -3.02556 -0.00022 -0.01359 0.01961 0.00603 -3.01954 D11 -0.91098 -0.00013 -0.01398 0.02188 0.00791 -0.90307 D12 1.10490 -0.00016 -0.01349 0.02020 0.00672 1.11162 D13 1.07526 -0.00005 -0.01244 0.01922 0.00677 1.08204 D14 -3.09334 0.00004 -0.01283 0.02150 0.00866 -3.08468 D15 -1.07746 0.00000 -0.01234 0.01981 0.00746 -1.06999 D16 -1.00306 -0.00008 -0.01380 0.02095 0.00715 -0.99591 D17 1.11153 0.00001 -0.01420 0.02322 0.00903 1.12056 D18 3.12741 -0.00002 -0.01371 0.02154 0.00784 3.13524 D19 2.95542 0.00012 -0.00701 0.02824 0.02123 2.97666 D20 -1.23924 0.00020 -0.00495 0.02385 0.01890 -1.22034 D21 0.85879 0.00022 -0.00727 0.03063 0.02336 0.88215 D22 -1.15500 -0.00027 -0.00774 0.02395 0.01621 -1.13879 D23 0.93352 -0.00018 -0.00569 0.01956 0.01387 0.94739 D24 3.03155 -0.00016 -0.00801 0.02634 0.01834 3.04989 D25 0.90477 0.00002 -0.00635 0.02420 0.01786 0.92263 D26 2.99330 0.00010 -0.00429 0.01981 0.01552 3.00882 D27 -1.19186 0.00012 -0.00661 0.02659 0.01998 -1.17188 D28 1.88036 0.00004 0.03035 -0.07941 -0.04905 1.83131 D29 -2.36868 -0.00037 0.03129 -0.09198 -0.06068 -2.42936 D30 -0.21367 -0.00036 0.03157 -0.09350 -0.06195 -0.27562 D31 -0.24484 0.00049 0.03121 -0.07809 -0.04687 -0.29171 D32 1.78931 0.00009 0.03215 -0.09066 -0.05851 1.73080 D33 -2.33887 0.00010 0.03242 -0.09218 -0.05977 -2.39864 D34 -2.30065 0.00035 0.02993 -0.07734 -0.04740 -2.34806 D35 -0.26651 -0.00005 0.03087 -0.08991 -0.05904 -0.32555 D36 1.88850 -0.00004 0.03115 -0.09144 -0.06030 1.82820 D37 -1.85124 -0.00025 -0.02370 0.05666 0.03295 -1.81829 D38 1.26905 -0.00104 -0.02661 0.04655 0.01994 1.28899 D39 0.23886 0.00062 -0.02305 0.05772 0.03467 0.27353 D40 -2.92403 -0.00018 -0.02597 0.04762 0.02165 -2.90238 D41 2.26160 0.00068 -0.02065 0.05652 0.03587 2.29747 D42 -0.90129 -0.00012 -0.02356 0.04642 0.02286 -0.87843 D43 3.03514 -0.00001 0.00075 -0.00162 -0.00087 3.03427 D44 -1.15900 0.00002 0.00072 -0.00125 -0.00053 -1.15953 D45 0.94872 0.00000 0.00047 -0.00082 -0.00035 0.94837 D46 0.92807 -0.00012 0.00111 -0.00398 -0.00287 0.92520 D47 3.01711 -0.00009 0.00109 -0.00361 -0.00253 3.01458 D48 -1.15835 -0.00010 0.00084 -0.00319 -0.00235 -1.16070 D49 -1.11664 0.00011 0.00112 -0.00201 -0.00089 -1.11753 D50 0.97240 0.00014 0.00109 -0.00164 -0.00055 0.97186 D51 3.08013 0.00012 0.00084 -0.00121 -0.00037 3.07976 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.196188 0.001800 NO RMS Displacement 0.046294 0.001200 NO Predicted change in Energy=-9.153859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006888 0.024112 -0.010198 2 6 0 -0.042356 -0.145733 1.515879 3 7 0 1.352740 -0.336346 2.046812 4 1 0 1.548869 0.602883 2.481638 5 1 0 1.395902 -1.049920 2.781253 6 1 0 2.045390 -0.577005 1.330577 7 6 0 -0.585030 1.118146 2.251834 8 8 0 0.317289 1.818962 2.818515 9 8 0 -1.817215 1.322061 2.173800 10 1 0 -0.626454 -1.027336 1.788466 11 6 0 -1.420106 -0.108321 -0.590057 12 6 0 -1.447573 -0.120467 -2.116491 13 1 0 -2.459453 -0.325231 -2.477672 14 1 0 -1.135524 0.838860 -2.536579 15 1 0 -0.785755 -0.896780 -2.514229 16 1 0 -1.861993 -1.039891 -0.215068 17 1 0 -2.033637 0.708645 -0.199731 18 6 0 0.663087 1.339423 -0.415731 19 1 0 0.830423 1.369143 -1.494466 20 1 0 0.025396 2.186848 -0.146331 21 1 0 1.633961 1.481170 0.068755 22 1 0 0.586692 -0.812013 -0.412798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535909 0.000000 3 N 2.491949 1.504832 0.000000 4 H 2.994094 2.006269 1.053418 0.000000 5 H 3.303568 2.118328 1.024916 1.686690 0.000000 6 H 2.524058 2.139864 1.025024 1.721514 1.658296 7 C 2.578362 1.559973 2.431570 2.207222 2.984105 8 O 3.365739 2.384582 2.512576 1.763271 3.065172 9 O 3.119584 2.395288 3.579812 3.455793 4.039729 10 H 2.173614 1.092107 2.112207 2.805375 2.253011 11 C 1.533283 2.516855 3.833242 4.330811 4.492464 12 C 2.555963 3.894789 5.022096 5.535764 5.739088 13 H 3.496504 4.671511 5.916409 6.443818 6.560886 14 H 2.884481 4.311247 5.346030 5.695976 6.185058 15 H 2.779360 4.166351 5.068564 5.714730 5.729329 16 H 2.148369 2.665853 3.993193 4.648108 4.426276 17 H 2.147607 2.763779 4.196011 4.476077 4.872427 18 C 1.530806 2.536623 3.057440 3.117987 4.057916 19 H 2.171003 3.481203 3.965118 4.112508 4.945039 20 H 2.167257 2.865042 3.596975 3.425804 4.574462 21 H 2.195823 2.747913 2.700956 2.569170 3.717625 22 H 1.101602 2.135281 2.619689 3.362361 3.303541 6 7 8 9 10 6 H 0.000000 7 C 3.262110 0.000000 8 O 3.307711 1.275323 0.000000 9 O 4.386023 1.251380 2.284442 0.000000 10 H 2.747947 2.195340 3.170657 2.661965 0.000000 11 C 3.989757 3.205919 4.283844 3.137291 2.670551 12 C 4.928641 4.621732 5.588417 4.541378 4.092106 13 H 5.904216 5.288197 6.352751 4.976166 4.696037 14 H 5.203632 4.828037 5.634562 4.783916 4.737916 15 H 4.785412 5.178376 6.085238 5.288174 4.307622 16 H 4.227402 3.517580 4.703715 3.359689 2.353903 17 H 4.542378 2.876860 3.983649 2.461050 2.991106 18 C 2.938205 2.953416 3.287838 3.585788 3.481802 19 H 3.639301 4.012639 4.366629 4.524200 4.317783 20 H 3.728340 2.695541 3.001808 3.086435 3.807798 21 H 2.448991 3.133934 3.067394 4.045633 3.789391 22 H 2.285254 3.492665 4.175642 4.125958 2.522627 11 12 13 14 15 11 C 0.000000 12 C 1.526729 0.000000 13 H 2.165729 1.093746 0.000000 14 H 2.183366 1.092775 1.763907 0.000000 15 H 2.174053 1.094925 1.768975 1.770673 0.000000 16 H 1.097135 2.152323 2.446850 3.073577 2.542620 17 H 1.093713 2.169070 2.537564 2.506875 3.080828 18 C 2.542842 3.078758 4.095477 2.825520 3.391672 19 H 2.840024 2.791975 3.828954 2.287389 2.964179 20 H 2.748485 3.372666 4.233222 2.979613 3.971608 21 H 3.505401 4.103218 5.148147 3.856213 4.263974 22 H 2.133973 2.742087 3.712096 3.194034 2.511336 16 17 18 19 20 16 H 0.000000 17 H 1.757007 0.000000 18 C 3.475260 2.777923 0.000000 19 H 3.832677 3.211766 1.092041 0.000000 20 H 3.738825 2.535262 1.094238 1.770362 0.000000 21 H 4.319491 3.757679 1.094265 1.761216 1.769668 22 H 2.467202 3.037090 2.152793 2.446805 3.062552 21 22 21 H 0.000000 22 H 2.566584 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754034 0.602552 -0.124795 2 6 0 0.616390 0.295610 -0.746679 3 7 0 1.500666 1.511007 -0.673293 4 1 0 2.159505 1.252327 0.106903 5 1 0 2.047871 1.646849 -1.529194 6 1 0 0.999909 2.383348 -0.475967 7 6 0 1.393816 -0.816147 0.023463 8 8 0 2.343783 -0.377981 0.752862 9 8 0 0.983022 -1.988671 -0.126161 10 1 0 0.506305 0.026143 -1.799279 11 6 0 -1.756264 -0.501376 -0.482333 12 6 0 -3.184174 -0.185382 -0.044013 13 1 0 -3.874435 -0.947862 -0.416094 14 1 0 -3.278933 -0.157929 1.044300 15 1 0 -3.509811 0.782991 -0.437809 16 1 0 -1.737722 -0.646525 -1.569666 17 1 0 -1.414167 -1.439123 -0.035334 18 6 0 -0.650953 0.821887 1.386705 19 1 0 -1.594437 1.200427 1.785576 20 1 0 -0.422255 -0.122124 1.890588 21 1 0 0.128041 1.542895 1.652658 22 1 0 -1.117657 1.531882 -0.591327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4044520 1.1021640 0.9490429 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.5981528303 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.34D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 0.026221 0.003015 0.003290 Ang= 3.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 5.64D-15 for 1360 818. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-09 for 1403 1401. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 101. Iteration 2 A*A^-1 deviation from orthogonality is 8.80D-15 for 1498 305. Iteration 2 A^-1*A deviation from unit magnitude is 2.22D-15 for 230. Iteration 2 A^-1*A deviation from orthogonality is 5.85D-16 for 1435 387. Error on total polarization charges = 0.00605 SCF Done: E(RHF) = -438.963249162 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218260293 words. Actual scratch disk usage= 194970949 words. GetIJB would need an additional 46503125 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5402450369D-01 E2= -0.1697850003D+00 alpha-beta T2 = 0.3053079174D+00 E2= -0.9752710736D+00 beta-beta T2 = 0.5402450369D-01 E2= -0.1697850003D+00 ANorm= 0.1188846889D+01 E2 = -0.1314841074D+01 EUMP2 = -0.44027809023622D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.71D-03 Max=1.12D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.54D-03 Max=1.63D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.42D-04 Max=7.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.63D-04 Max=1.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.19D-05 Max=4.98D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.81D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=4.74D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.91D-07 Max=1.39D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.59D-07 Max=1.29D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-07 Max=3.03D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.83D-08 Max=8.78D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.44D-08 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.10D-09 Max=5.30D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-09 Max=1.72D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.53D-10 Max=6.34D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.00D-10 Max=1.97D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.33D-11 Max=3.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000579219 0.000148353 0.000124736 2 6 0.000300291 0.000584150 0.000355564 3 7 0.000170807 -0.000098797 -0.000299824 4 1 -0.000159974 -0.000154249 0.000219225 5 1 0.000265433 0.000335514 -0.000378842 6 1 -0.000037690 -0.000221376 0.000516584 7 6 0.001589326 0.000946874 -0.000017804 8 8 -0.001240870 -0.000904301 -0.000666363 9 8 0.000225589 -0.000295045 0.000254070 10 1 -0.000436986 -0.000071782 -0.000361516 11 6 0.000454963 0.000415636 0.000011925 12 6 -0.000026065 -0.000054752 -0.000094495 13 1 -0.000132465 0.000018184 -0.000079456 14 1 -0.000032528 -0.000031065 -0.000033991 15 1 0.000029937 -0.000060950 -0.000066766 16 1 -0.000148419 -0.000070766 -0.000035682 17 1 -0.000144975 -0.000310310 -0.000087102 18 6 -0.000827924 -0.000123761 0.000251993 19 1 0.000287052 -0.000156355 -0.000006837 20 1 0.000116440 0.000046945 0.000182542 21 1 0.000164523 0.000129396 -0.000023868 22 1 0.000162757 -0.000071542 0.000235905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589326 RMS 0.000392905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666795 RMS 0.000243122 Search for a local minimum. Step number 15 out of a maximum of 121 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 12 13 14 15 DE= -5.84D-05 DEPred=-9.15D-05 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 4.7027D+00 8.1137D-01 Trust test= 6.38D-01 RLast= 2.70D-01 DXMaxT set to 2.80D+00 ITU= 1 0 1 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00051 0.00210 0.00269 0.00290 0.00555 Eigenvalues --- 0.00929 0.03415 0.03457 0.04196 0.04655 Eigenvalues --- 0.04709 0.04813 0.04992 0.05135 0.05264 Eigenvalues --- 0.05369 0.05536 0.05601 0.06082 0.06376 Eigenvalues --- 0.08151 0.08499 0.12241 0.15154 0.15511 Eigenvalues --- 0.15901 0.15995 0.16016 0.16019 0.16103 Eigenvalues --- 0.16136 0.16441 0.16878 0.17553 0.18011 Eigenvalues --- 0.20315 0.22118 0.25511 0.26763 0.28358 Eigenvalues --- 0.28734 0.29060 0.29822 0.31447 0.31757 Eigenvalues --- 0.31844 0.31925 0.32077 0.32170 0.32241 Eigenvalues --- 0.32275 0.32287 0.32383 0.32473 0.33183 Eigenvalues --- 0.34007 0.42906 0.45232 0.67051 0.98254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.29271294D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68669 0.25372 0.05959 Iteration 1 RMS(Cart)= 0.01310152 RMS(Int)= 0.00004768 Iteration 2 RMS(Cart)= 0.00006918 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90245 -0.00040 0.00075 -0.00158 -0.00083 2.90161 R2 2.89749 0.00016 -0.00040 0.00025 -0.00015 2.89734 R3 2.89280 -0.00032 0.00014 -0.00088 -0.00074 2.89206 R4 2.08173 0.00006 0.00010 0.00010 0.00020 2.08193 R5 2.84372 0.00025 0.00036 0.00020 0.00056 2.84428 R6 2.94792 -0.00060 0.00015 -0.00248 -0.00233 2.94559 R7 2.06378 0.00020 0.00041 -0.00012 0.00030 2.06408 R8 1.99067 -0.00008 0.00149 -0.00118 0.00030 1.99098 R9 1.93681 -0.00049 0.00009 -0.00070 -0.00061 1.93620 R10 1.93701 -0.00034 0.00017 -0.00043 -0.00027 1.93675 R11 2.41001 -0.00167 -0.00019 -0.00160 -0.00179 2.40822 R12 2.36477 -0.00029 0.00003 -0.00023 -0.00019 2.36457 R13 2.88510 0.00028 0.00024 0.00028 0.00052 2.88562 R14 2.07328 0.00011 0.00024 0.00001 0.00026 2.07354 R15 2.06682 -0.00018 -0.00018 0.00012 -0.00006 2.06675 R16 2.06688 0.00015 0.00013 0.00018 0.00031 2.06719 R17 2.06505 -0.00002 0.00012 -0.00015 -0.00004 2.06501 R18 2.06911 0.00008 0.00018 -0.00001 0.00017 2.06928 R19 2.06366 0.00005 0.00007 0.00009 0.00017 2.06382 R20 2.06781 0.00001 0.00021 -0.00011 0.00011 2.06792 R21 2.06786 0.00015 0.00020 0.00007 0.00028 2.06814 A1 1.92295 0.00053 0.00131 0.00010 0.00140 1.92436 A2 1.94802 -0.00043 -0.00121 -0.00055 -0.00176 1.94626 A3 1.86674 -0.00016 -0.00052 -0.00109 -0.00161 1.86512 A4 1.95780 -0.00002 0.00086 0.00000 0.00086 1.95867 A5 1.86802 -0.00014 -0.00080 0.00126 0.00046 1.86848 A6 1.89601 0.00022 0.00029 0.00031 0.00060 1.89662 A7 1.92107 0.00023 -0.00079 0.00117 0.00037 1.92145 A8 1.96838 -0.00003 0.00069 -0.00345 -0.00276 1.96562 A9 1.92796 -0.00024 -0.00006 -0.00174 -0.00180 1.92616 A10 1.83245 -0.00020 0.00024 -0.00106 -0.00083 1.83162 A11 1.88128 0.00011 -0.00008 0.00391 0.00383 1.88511 A12 1.92860 0.00016 -0.00003 0.00160 0.00157 1.93017 A13 1.77757 -0.00012 -0.00169 0.00146 -0.00022 1.77735 A14 1.96065 0.00022 0.00198 -0.00167 0.00031 1.96097 A15 1.99289 0.00044 -0.00036 0.00305 0.00269 1.99558 A16 1.89349 -0.00016 0.00334 -0.00571 -0.00237 1.89112 A17 1.95190 0.00005 -0.00247 0.00408 0.00161 1.95352 A18 1.88472 -0.00042 -0.00065 -0.00143 -0.00208 1.88264 A19 1.99185 0.00017 0.00080 -0.00048 0.00033 1.99218 A20 2.03213 -0.00017 0.00008 -0.00115 -0.00106 2.03106 A21 2.25859 0.00000 -0.00077 0.00155 0.00078 2.25937 A22 1.97728 0.00021 -0.00001 0.00105 0.00104 1.97832 A23 1.89158 -0.00001 -0.00036 0.00021 -0.00015 1.89142 A24 1.89394 0.00009 -0.00005 0.00175 0.00169 1.89564 A25 1.90469 -0.00016 -0.00031 -0.00084 -0.00115 1.90354 A26 1.93121 -0.00010 0.00019 -0.00059 -0.00040 1.93081 A27 1.86119 -0.00005 0.00057 -0.00173 -0.00116 1.86003 A28 1.92655 0.00002 0.00002 -0.00013 -0.00011 1.92644 A29 1.95220 0.00005 -0.00036 0.00059 0.00022 1.95243 A30 1.93687 0.00004 0.00027 -0.00013 0.00013 1.93700 A31 1.87715 -0.00006 0.00009 -0.00039 -0.00030 1.87685 A32 1.88232 -0.00003 0.00002 -0.00003 -0.00001 1.88231 A33 1.88618 -0.00003 -0.00003 0.00007 0.00004 1.88622 A34 1.93065 -0.00007 0.00120 -0.00111 0.00009 1.93074 A35 1.92319 0.00009 -0.00074 0.00152 0.00078 1.92397 A36 1.96310 0.00013 -0.00077 0.00028 -0.00049 1.96261 A37 1.88749 0.00015 0.00063 0.00100 0.00163 1.88912 A38 1.87326 -0.00015 0.00031 -0.00122 -0.00091 1.87235 A39 1.88361 -0.00015 -0.00060 -0.00048 -0.00108 1.88253 D1 2.91254 -0.00006 -0.01979 0.00186 -0.01793 2.89461 D2 -1.33070 -0.00018 -0.01958 -0.00085 -0.02043 -1.35113 D3 0.83707 -0.00018 -0.01916 -0.00262 -0.02178 0.81530 D4 -1.18346 0.00000 -0.01858 0.00153 -0.01705 -1.20051 D5 0.85649 -0.00012 -0.01837 -0.00118 -0.01955 0.83694 D6 3.02426 -0.00012 -0.01795 -0.00295 -0.02090 3.00337 D7 0.88810 -0.00008 -0.01923 0.00093 -0.01830 0.86980 D8 2.92805 -0.00020 -0.01902 -0.00178 -0.02080 2.90725 D9 -1.18736 -0.00020 -0.01860 -0.00355 -0.02215 -1.20951 D10 -3.01954 -0.00001 -0.00415 0.00229 -0.00186 -3.02140 D11 -0.90307 -0.00007 -0.00481 0.00205 -0.00275 -0.90582 D12 1.11162 -0.00008 -0.00435 0.00105 -0.00330 1.10831 D13 1.08204 0.00017 -0.00419 0.00294 -0.00125 1.08078 D14 -3.08468 0.00011 -0.00485 0.00270 -0.00215 -3.08683 D15 -1.06999 0.00009 -0.00439 0.00169 -0.00270 -1.07269 D16 -0.99591 0.00000 -0.00454 0.00175 -0.00279 -0.99870 D17 1.12056 -0.00007 -0.00519 0.00151 -0.00368 1.11688 D18 3.13524 -0.00008 -0.00474 0.00051 -0.00423 3.13101 D19 2.97666 -0.00036 -0.00782 -0.00020 -0.00802 2.96864 D20 -1.22034 -0.00016 -0.00674 0.00132 -0.00543 -1.22577 D21 0.88215 -0.00020 -0.00853 0.00194 -0.00659 0.87556 D22 -1.13879 0.00000 -0.00637 -0.00049 -0.00686 -1.14565 D23 0.94739 0.00019 -0.00529 0.00102 -0.00427 0.94313 D24 3.04989 0.00016 -0.00708 0.00165 -0.00543 3.04446 D25 0.92263 -0.00004 -0.00665 0.00127 -0.00539 0.91725 D26 3.00882 0.00015 -0.00558 0.00278 -0.00279 3.00602 D27 -1.17188 0.00012 -0.00736 0.00341 -0.00395 -1.17583 D28 1.83131 0.00016 0.02042 -0.02090 -0.00049 1.83083 D29 -2.42936 0.00000 0.02422 -0.02746 -0.00324 -2.43260 D30 -0.27562 -0.00004 0.02466 -0.02834 -0.00367 -0.27929 D31 -0.29171 0.00019 0.01988 -0.01678 0.00310 -0.28862 D32 1.73080 0.00004 0.02368 -0.02334 0.00034 1.73114 D33 -2.39864 -0.00001 0.02413 -0.02422 -0.00009 -2.39873 D34 -2.34806 0.00006 0.01983 -0.01994 -0.00011 -2.34816 D35 -0.32555 -0.00010 0.02364 -0.02650 -0.00286 -0.32840 D36 1.82820 -0.00014 0.02408 -0.02737 -0.00329 1.82491 D37 -1.81829 -0.00016 -0.01427 0.01971 0.00543 -1.81285 D38 1.28899 0.00012 -0.01068 0.01752 0.00684 1.29583 D39 0.27353 -0.00003 -0.01470 0.01855 0.00385 0.27738 D40 -2.90238 0.00025 -0.01111 0.01636 0.00526 -2.89712 D41 2.29747 0.00006 -0.01468 0.02332 0.00864 2.30612 D42 -0.87843 0.00034 -0.01108 0.02113 0.01005 -0.86839 D43 3.03427 -0.00003 0.00040 0.00104 0.00144 3.03571 D44 -1.15953 -0.00006 0.00029 0.00085 0.00113 -1.15840 D45 0.94837 -0.00004 0.00019 0.00125 0.00144 0.94981 D46 0.92520 -0.00006 0.00108 0.00068 0.00177 0.92696 D47 3.01458 -0.00008 0.00097 0.00049 0.00146 3.01604 D48 -1.16070 -0.00006 0.00088 0.00088 0.00176 -1.15894 D49 -1.11753 0.00015 0.00046 0.00363 0.00409 -1.11344 D50 0.97186 0.00013 0.00035 0.00343 0.00379 0.97564 D51 3.07976 0.00015 0.00026 0.00383 0.00409 3.08385 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.044412 0.001800 NO RMS Displacement 0.013103 0.001200 NO Predicted change in Energy=-2.365623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008479 0.028031 -0.009074 2 6 0 -0.044055 -0.142285 1.516503 3 7 0 1.349700 -0.347056 2.046523 4 1 0 1.555429 0.590327 2.481285 5 1 0 1.386072 -1.058986 2.782477 6 1 0 2.040649 -0.597592 1.332236 7 6 0 -0.570183 1.128718 2.249581 8 8 0 0.340791 1.822387 2.809034 9 8 0 -1.800904 1.342666 2.177152 10 1 0 -0.640220 -1.016464 1.787498 11 6 0 -1.419187 -0.115181 -0.592261 12 6 0 -1.444827 -0.124553 -2.119019 13 1 0 -2.455017 -0.335774 -2.481710 14 1 0 -1.139396 0.837755 -2.537100 15 1 0 -0.777079 -0.895431 -2.517664 16 1 0 -1.853524 -1.051845 -0.220756 17 1 0 -2.042295 0.694206 -0.201414 18 6 0 0.652768 1.348371 -0.411097 19 1 0 0.829132 1.377870 -1.488488 20 1 0 0.006799 2.191130 -0.146595 21 1 0 1.618855 1.498685 0.080654 22 1 0 0.592735 -0.803769 -0.409589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535467 0.000000 3 N 2.492151 1.505126 0.000000 4 H 2.993973 2.006458 1.053580 0.000000 5 H 3.304411 2.118560 1.024595 1.685121 0.000000 6 H 2.527734 2.141787 1.024883 1.722471 1.656669 7 C 2.574596 1.558738 2.430040 2.204944 2.982778 8 O 3.359082 2.382997 2.511136 1.760891 3.065229 9 O 3.117794 2.393335 3.577503 3.453040 4.036232 10 H 2.172036 1.092264 2.115416 2.807846 2.257798 11 C 1.533205 2.517660 3.831930 4.335063 4.488775 12 C 2.557000 3.896088 5.021019 5.538537 5.736882 13 H 3.497404 4.672888 5.914464 6.447686 6.556574 14 H 2.885401 4.311838 5.348735 5.701534 6.186559 15 H 2.781466 4.168820 5.065147 5.712930 5.726907 16 H 2.148286 2.668248 3.987220 4.649593 4.417515 17 H 2.148766 2.764764 4.200367 4.489019 4.871447 18 C 1.530414 2.534415 3.065955 3.123348 4.065958 19 H 2.170788 3.478979 3.967702 4.111791 4.948695 20 H 2.167520 2.865887 3.613244 3.444790 4.587495 21 H 2.195242 2.742210 2.709953 2.567522 3.727696 22 H 1.101709 2.133751 2.610377 3.350737 3.299061 6 7 8 9 10 6 H 0.000000 7 C 3.261612 0.000000 8 O 3.305563 1.274377 0.000000 9 O 4.385888 1.251277 2.283914 0.000000 10 H 2.751323 2.195503 3.172537 2.657915 0.000000 11 C 3.988343 3.216234 4.291911 3.152884 2.661269 12 C 4.927826 4.628213 5.591485 4.553747 4.087025 13 H 5.901334 5.299288 6.361302 4.994999 4.688599 14 H 5.210054 4.829180 5.633968 4.787139 4.731749 15 H 4.780171 5.183302 6.083574 5.300811 4.309038 16 H 4.216955 3.536154 4.717610 3.389161 2.346581 17 H 4.548765 2.891936 4.001835 2.477165 2.974555 18 C 2.958411 2.936506 3.269749 3.566451 3.478230 19 H 3.650576 3.999165 4.347960 4.511679 4.315544 20 H 3.755057 2.683894 2.997209 3.063900 3.801054 21 H 2.477649 3.103709 3.030229 4.014274 3.787177 22 H 2.274405 3.486843 4.161695 4.126490 2.528362 11 12 13 14 15 11 C 0.000000 12 C 1.527002 0.000000 13 H 2.166015 1.093912 0.000000 14 H 2.183751 1.092756 1.763831 0.000000 15 H 2.174459 1.095015 1.769176 1.770758 0.000000 16 H 1.097271 2.151815 2.446725 3.073437 2.541454 17 H 1.093679 2.168996 2.535931 2.508238 3.081028 18 C 2.543188 3.080001 4.096598 2.827095 3.393632 19 H 2.843830 2.797451 3.835193 2.294867 2.967662 20 H 2.747931 3.370469 4.230667 2.976558 3.970301 21 H 3.505293 4.106045 5.150473 3.859716 4.268904 22 H 2.134328 2.745022 3.715036 3.197058 2.515705 16 17 18 19 20 16 H 0.000000 17 H 1.756332 0.000000 18 C 3.475452 2.781235 0.000000 19 H 3.835010 3.220101 1.092129 0.000000 20 H 3.739410 2.538223 1.094294 1.771524 0.000000 21 H 4.318966 3.759091 1.094411 1.760813 1.769137 22 H 2.466046 3.038199 2.152978 2.445292 3.062990 21 22 21 H 0.000000 22 H 2.567986 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753142 0.599900 -0.113573 2 6 0 0.614252 0.301079 -0.744920 3 7 0 1.496639 1.517944 -0.667198 4 1 0 2.159938 1.254720 0.107900 5 1 0 2.041108 1.659837 -1.523478 6 1 0 0.997215 2.389550 -0.464063 7 6 0 1.396049 -0.811668 0.016822 8 8 0 2.343490 -0.375093 0.748801 9 8 0 0.990507 -1.984565 -0.142994 10 1 0 0.496818 0.035804 -1.797953 11 6 0 -1.762941 -0.489254 -0.494053 12 6 0 -3.188108 -0.177413 -0.043065 13 1 0 -3.883052 -0.928219 -0.430345 14 1 0 -3.279087 -0.175198 1.045895 15 1 0 -3.511107 0.801329 -0.412922 16 1 0 -1.749902 -0.607078 -1.584902 17 1 0 -1.425210 -1.440666 -0.073476 18 6 0 -0.643496 0.783685 1.401804 19 1 0 -1.581090 1.165140 1.811869 20 1 0 -0.423011 -0.173487 1.884182 21 1 0 0.144597 1.489784 1.681213 22 1 0 -1.111344 1.542168 -0.558077 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4111590 1.0993486 0.9500680 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6963019832 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.32D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006317 -0.000748 -0.000158 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7226112. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 719. Iteration 1 A*A^-1 deviation from orthogonality is 7.36D-15 for 1300 713. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 627. Iteration 1 A^-1*A deviation from orthogonality is 7.74D-12 for 1365 1314. Error on total polarization charges = 0.00605 SCF Done: E(RHF) = -438.963363115 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218260293 words. Actual scratch disk usage= 194970949 words. GetIJB would need an additional 46503155 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5401172678D-01 E2= -0.1697778091D+00 alpha-beta T2 = 0.3052313788D+00 E2= -0.9751981664D+00 beta-beta T2 = 0.5401172678D-01 E2= -0.1697778091D+00 ANorm= 0.1188803950D+01 E2 = -0.1314753785D+01 EUMP2 = -0.44027811689950D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.71D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.60D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=7.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.18D-05 Max=4.93D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.79D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-06 Max=4.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.02D-07 Max=1.34D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.73D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-07 Max=2.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.83D-08 Max=8.75D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.44D-08 Max=1.46D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.09D-09 Max=5.27D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-09 Max=1.73D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-10 Max=6.33D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.01D-10 Max=1.93D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.34D-11 Max=3.18D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288866 0.000117471 -0.000005295 2 6 0.000387954 0.000425567 0.000166331 3 7 -0.000070103 -0.000327179 0.000057423 4 1 -0.000085491 -0.000023151 -0.000169178 5 1 0.000071040 0.000013609 -0.000182078 6 1 -0.000073016 0.000026054 0.000189072 7 6 0.000663077 0.000134715 0.000140316 8 8 -0.000616791 -0.000105611 -0.000043478 9 8 -0.000115525 0.000012052 0.000020521 10 1 0.000022882 -0.000072866 0.000035787 11 6 0.000238758 0.000070063 0.000009583 12 6 -0.000035258 -0.000009712 -0.000038459 13 1 -0.000030337 0.000012032 -0.000013229 14 1 0.000015640 0.000003804 -0.000010880 15 1 0.000002087 -0.000007648 -0.000002790 16 1 -0.000051350 -0.000067288 -0.000038897 17 1 -0.000012961 -0.000044791 0.000021525 18 6 -0.000212700 -0.000038792 -0.000110707 19 1 0.000088041 -0.000035969 -0.000036570 20 1 0.000057386 -0.000089676 0.000043774 21 1 0.000045014 0.000001920 -0.000015054 22 1 0.000000519 0.000005397 -0.000017717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663077 RMS 0.000162532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000539307 RMS 0.000106818 Search for a local minimum. Step number 16 out of a maximum of 121 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 12 13 14 15 16 DE= -2.67D-05 DEPred=-2.37D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.66D-02 DXNew= 4.7027D+00 1.9973D-01 Trust test= 1.13D+00 RLast= 6.66D-02 DXMaxT set to 2.80D+00 ITU= 1 1 0 1 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00067 0.00214 0.00269 0.00287 0.00597 Eigenvalues --- 0.01027 0.03382 0.03444 0.04033 0.04659 Eigenvalues --- 0.04678 0.04934 0.05045 0.05142 0.05290 Eigenvalues --- 0.05377 0.05524 0.05569 0.06219 0.06419 Eigenvalues --- 0.08150 0.08428 0.12272 0.15410 0.15484 Eigenvalues --- 0.15774 0.15993 0.16001 0.16016 0.16086 Eigenvalues --- 0.16129 0.16253 0.16764 0.17574 0.18048 Eigenvalues --- 0.20058 0.22060 0.25498 0.27572 0.28349 Eigenvalues --- 0.28731 0.29013 0.29494 0.31269 0.31723 Eigenvalues --- 0.31841 0.31923 0.32062 0.32180 0.32266 Eigenvalues --- 0.32286 0.32343 0.32374 0.32448 0.33058 Eigenvalues --- 0.34616 0.41851 0.47929 0.65236 0.97951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-2.79473599D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78115 0.10854 0.05671 0.05360 Iteration 1 RMS(Cart)= 0.00647744 RMS(Int)= 0.00004465 Iteration 2 RMS(Cart)= 0.00004758 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90161 0.00020 0.00046 -0.00053 -0.00007 2.90154 R2 2.89734 -0.00008 -0.00017 -0.00008 -0.00025 2.89709 R3 2.89206 -0.00012 0.00017 -0.00073 -0.00056 2.89150 R4 2.08193 0.00000 0.00001 -0.00002 -0.00001 2.08192 R5 2.84428 -0.00015 0.00015 -0.00048 -0.00032 2.84395 R6 2.94559 0.00012 0.00051 -0.00049 0.00003 2.94562 R7 2.06408 0.00006 0.00010 0.00026 0.00036 2.06444 R8 1.99098 -0.00011 0.00055 -0.00092 -0.00038 1.99060 R9 1.93620 -0.00013 0.00010 -0.00058 -0.00048 1.93573 R10 1.93675 -0.00019 0.00006 -0.00049 -0.00043 1.93632 R11 2.40822 -0.00052 0.00021 -0.00146 -0.00125 2.40697 R12 2.36457 0.00011 0.00009 0.00011 0.00020 2.36477 R13 2.88562 0.00007 0.00000 0.00024 0.00024 2.88586 R14 2.07354 0.00006 0.00005 0.00014 0.00019 2.07373 R15 2.06675 -0.00002 -0.00004 -0.00012 -0.00016 2.06660 R16 2.06719 0.00003 -0.00001 0.00011 0.00010 2.06730 R17 2.06501 0.00001 0.00005 -0.00005 -0.00001 2.06500 R18 2.06928 0.00001 0.00003 -0.00002 0.00002 2.06930 R19 2.06382 0.00005 -0.00001 0.00015 0.00014 2.06397 R20 2.06792 -0.00010 0.00006 -0.00044 -0.00038 2.06754 R21 2.06814 0.00004 0.00002 0.00028 0.00030 2.06844 A1 1.92436 0.00005 0.00010 0.00135 0.00145 1.92580 A2 1.94626 0.00009 -0.00016 0.00035 0.00018 1.94644 A3 1.86512 -0.00004 0.00017 -0.00091 -0.00075 1.86438 A4 1.95867 -0.00008 0.00025 -0.00023 0.00002 1.95868 A5 1.86848 0.00001 -0.00036 0.00005 -0.00031 1.86817 A6 1.89662 -0.00004 -0.00001 -0.00069 -0.00070 1.89592 A7 1.92145 -0.00001 -0.00028 0.00203 0.00175 1.92320 A8 1.96562 0.00001 0.00072 0.00227 0.00299 1.96861 A9 1.92616 -0.00002 0.00023 -0.00176 -0.00153 1.92462 A10 1.83162 0.00021 0.00032 0.00086 0.00117 1.83279 A11 1.88511 -0.00009 -0.00071 -0.00097 -0.00167 1.88344 A12 1.93017 -0.00009 -0.00034 -0.00238 -0.00272 1.92745 A13 1.77735 -0.00017 -0.00060 -0.00041 -0.00100 1.77635 A14 1.96097 0.00008 0.00084 0.00081 0.00165 1.96262 A15 1.99558 0.00010 -0.00061 0.00030 -0.00031 1.99527 A16 1.89112 0.00011 0.00172 0.00115 0.00286 1.89398 A17 1.95352 0.00001 -0.00133 -0.00084 -0.00216 1.95135 A18 1.88264 -0.00010 0.00006 -0.00091 -0.00085 1.88180 A19 1.99218 0.00054 0.00019 0.00192 0.00211 1.99429 A20 2.03106 -0.00025 0.00029 -0.00179 -0.00150 2.02956 A21 2.25937 -0.00028 -0.00046 -0.00005 -0.00050 2.25887 A22 1.97832 0.00005 -0.00017 0.00058 0.00041 1.97872 A23 1.89142 0.00004 -0.00013 0.00049 0.00036 1.89179 A24 1.89564 -0.00003 -0.00037 0.00055 0.00019 1.89582 A25 1.90354 -0.00006 0.00010 -0.00072 -0.00062 1.90292 A26 1.93081 -0.00001 0.00010 -0.00004 0.00006 1.93087 A27 1.86003 0.00000 0.00050 -0.00094 -0.00045 1.85959 A28 1.92644 0.00001 0.00004 -0.00006 -0.00001 1.92642 A29 1.95243 0.00001 -0.00022 0.00042 0.00020 1.95263 A30 1.93700 0.00000 0.00007 -0.00011 -0.00004 1.93697 A31 1.87685 -0.00001 0.00011 -0.00024 -0.00013 1.87672 A32 1.88231 0.00000 0.00002 0.00004 0.00005 1.88236 A33 1.88622 -0.00001 -0.00002 -0.00006 -0.00008 1.88615 A34 1.93074 0.00000 0.00050 -0.00035 0.00015 1.93089 A35 1.92397 -0.00003 -0.00050 0.00032 -0.00018 1.92379 A36 1.96261 0.00000 -0.00030 0.00019 -0.00011 1.96250 A37 1.88912 0.00006 0.00000 0.00137 0.00137 1.89049 A38 1.87235 -0.00004 0.00035 -0.00140 -0.00105 1.87130 A39 1.88253 0.00000 -0.00004 -0.00011 -0.00015 1.88238 D1 2.89461 -0.00010 -0.00258 -0.00180 -0.00438 2.89023 D2 -1.35113 0.00015 -0.00192 0.00200 0.00008 -1.35105 D3 0.81530 0.00003 -0.00167 -0.00078 -0.00245 0.81285 D4 -1.20051 -0.00010 -0.00231 -0.00084 -0.00315 -1.20365 D5 0.83694 0.00015 -0.00165 0.00296 0.00132 0.83825 D6 3.00337 0.00003 -0.00139 0.00018 -0.00121 3.00215 D7 0.86980 -0.00012 -0.00230 -0.00204 -0.00435 0.86546 D8 2.90725 0.00014 -0.00164 0.00176 0.00012 2.90736 D9 -1.20951 0.00001 -0.00139 -0.00103 -0.00242 -1.21192 D10 -3.02140 0.00002 -0.00229 -0.00022 -0.00252 -3.02391 D11 -0.90582 0.00001 -0.00236 -0.00042 -0.00278 -0.90860 D12 1.10831 0.00002 -0.00204 -0.00098 -0.00301 1.10530 D13 1.08078 -0.00007 -0.00234 -0.00153 -0.00386 1.07692 D14 -3.08683 -0.00008 -0.00241 -0.00172 -0.00413 -3.09095 D15 -1.07269 -0.00008 -0.00208 -0.00228 -0.00436 -1.07705 D16 -0.99870 0.00001 -0.00225 -0.00058 -0.00282 -1.00152 D17 1.11688 0.00000 -0.00232 -0.00077 -0.00309 1.11379 D18 3.13101 0.00001 -0.00199 -0.00133 -0.00332 3.12769 D19 2.96864 -0.00006 -0.00164 -0.00001 -0.00164 2.96699 D20 -1.22577 -0.00001 -0.00164 0.00169 0.00005 -1.22572 D21 0.87556 -0.00002 -0.00222 0.00189 -0.00034 0.87522 D22 -1.14565 0.00001 -0.00145 0.00186 0.00041 -1.14524 D23 0.94313 0.00007 -0.00145 0.00355 0.00211 0.94523 D24 3.04446 0.00006 -0.00203 0.00376 0.00172 3.04618 D25 0.91725 -0.00005 -0.00174 0.00134 -0.00040 0.91684 D26 3.00602 0.00001 -0.00174 0.00303 0.00129 3.00731 D27 -1.17583 0.00000 -0.00233 0.00323 0.00090 -1.17493 D28 1.83083 0.00003 0.01006 0.00758 0.01764 1.84847 D29 -2.43260 0.00009 0.01209 0.00903 0.02112 -2.41148 D30 -0.27929 0.00008 0.01236 0.00870 0.02107 -0.25822 D31 -0.28862 -0.00010 0.00917 0.00327 0.01244 -0.27618 D32 1.73114 -0.00004 0.01119 0.00473 0.01592 1.74706 D33 -2.39873 -0.00004 0.01147 0.00440 0.01587 -2.38286 D34 -2.34816 -0.00005 0.00973 0.00604 0.01577 -2.33239 D35 -0.32840 0.00001 0.01176 0.00750 0.01926 -0.30914 D36 1.82491 0.00000 0.01204 0.00717 0.01921 1.84412 D37 -1.81285 -0.00014 -0.00837 -0.00576 -0.01413 -1.82699 D38 1.29583 -0.00005 -0.00768 -0.00338 -0.01107 1.28476 D39 0.27738 -0.00001 -0.00812 -0.00151 -0.00963 0.26775 D40 -2.89712 0.00007 -0.00743 0.00087 -0.00656 -2.90368 D41 2.30612 -0.00005 -0.00894 -0.00332 -0.01226 2.29386 D42 -0.86839 0.00003 -0.00825 -0.00094 -0.00919 -0.87758 D43 3.03571 0.00003 -0.00011 0.00325 0.00314 3.03885 D44 -1.15840 0.00003 -0.00008 0.00318 0.00310 -1.15530 D45 0.94981 0.00002 -0.00020 0.00331 0.00311 0.95291 D46 0.92696 -0.00001 0.00010 0.00275 0.00285 0.92981 D47 3.01604 -0.00002 0.00012 0.00268 0.00280 3.01884 D48 -1.15894 -0.00002 0.00000 0.00282 0.00282 -1.15613 D49 -1.11344 0.00002 -0.00063 0.00435 0.00372 -1.10971 D50 0.97564 0.00002 -0.00061 0.00428 0.00368 0.97932 D51 3.08385 0.00002 -0.00073 0.00442 0.00369 3.08754 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.028767 0.001800 NO RMS Displacement 0.006475 0.001200 NO Predicted change in Energy=-5.341358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008963 0.028796 -0.008981 2 6 0 -0.042807 -0.138255 1.516959 3 7 0 1.349902 -0.347105 2.047651 4 1 0 1.551221 0.584716 2.495745 5 1 0 1.388292 -1.071124 2.771255 6 1 0 2.043563 -0.582708 1.331238 7 6 0 -0.568692 1.131763 2.251949 8 8 0 0.338513 1.818635 2.824256 9 8 0 -1.798285 1.349678 2.170890 10 1 0 -0.640486 -1.011312 1.789004 11 6 0 -1.419250 -0.116384 -0.592361 12 6 0 -1.445292 -0.125296 -2.119244 13 1 0 -2.455964 -0.334827 -2.481739 14 1 0 -1.138513 0.836573 -2.537337 15 1 0 -0.778828 -0.897119 -2.518233 16 1 0 -1.852450 -1.054005 -0.221646 17 1 0 -2.043914 0.691459 -0.201036 18 6 0 0.652263 1.347645 -0.414785 19 1 0 0.828866 1.374059 -1.492294 20 1 0 0.007035 2.191036 -0.151324 21 1 0 1.619014 1.498697 0.075782 22 1 0 0.592541 -0.803712 -0.407572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535429 0.000000 3 N 2.493502 1.504955 0.000000 4 H 3.002811 2.005401 1.053380 0.000000 5 H 3.300281 2.119327 1.024344 1.686493 0.000000 6 H 2.526457 2.141254 1.024657 1.720859 1.655772 7 C 2.577137 1.558753 2.431006 2.202891 2.992018 8 O 3.369198 2.384083 2.513256 1.761004 3.074988 9 O 3.114199 2.392337 3.578455 3.451071 4.046602 10 H 2.171036 1.092454 2.114169 2.801851 2.254846 11 C 1.533075 2.518790 3.832897 4.341847 4.484165 12 C 2.557341 3.897320 5.022481 5.548092 5.730686 13 H 3.497795 4.674564 5.916092 6.455884 6.550907 14 H 2.884610 4.311401 5.349338 5.712269 6.181036 15 H 2.783228 4.171375 5.067672 5.724066 5.718861 16 H 2.148517 2.671358 3.988041 4.653450 4.411367 17 H 2.148728 2.764844 4.201571 4.495445 4.870447 18 C 1.530118 2.534296 3.069604 3.140282 4.067313 19 H 2.170693 3.478866 3.970528 4.129081 4.946689 20 H 2.166980 2.865528 3.616759 3.460022 4.592497 21 H 2.195018 2.741943 2.714346 2.587697 3.731326 22 H 1.101704 2.133148 2.609637 3.357983 3.287807 6 7 8 9 10 6 H 0.000000 7 C 3.257452 0.000000 8 O 3.301930 1.273715 0.000000 9 O 4.381658 1.251382 2.283137 0.000000 10 H 2.756332 2.193682 3.168404 2.657181 0.000000 11 C 3.988579 3.220469 4.302011 3.150962 2.660502 12 C 4.928200 4.632057 5.603483 4.550318 4.087437 13 H 5.903048 5.302875 6.371820 4.991699 4.689653 14 H 5.206327 4.832091 5.647366 4.781839 4.730744 15 H 4.783635 5.187982 6.096389 5.298609 4.310971 16 H 4.220484 3.541792 4.725453 3.391881 2.348062 17 H 4.547399 2.896081 4.012341 2.473786 2.971414 18 C 2.951368 2.940885 3.288109 3.562430 3.477437 19 H 3.643729 4.003902 4.367001 4.507930 4.314616 20 H 3.746878 2.688725 3.017058 3.059370 3.799894 21 H 2.467521 3.107475 3.048959 4.011187 3.786901 22 H 2.275471 3.488206 4.169646 4.123300 2.527529 11 12 13 14 15 11 C 0.000000 12 C 1.527131 0.000000 13 H 2.166159 1.093967 0.000000 14 H 2.184004 1.092752 1.763787 0.000000 15 H 2.174551 1.095024 1.769263 1.770713 0.000000 16 H 1.097372 2.151547 2.447339 3.073502 2.539997 17 H 1.093595 2.169091 2.534690 2.509803 3.081140 18 C 2.542848 3.078063 4.094397 2.823704 3.392857 19 H 2.843471 2.795162 3.832675 2.291635 2.965718 20 H 2.748270 3.368584 4.228142 2.973199 3.969451 21 H 3.505132 4.104323 5.148608 3.856262 4.268312 22 H 2.133980 2.746421 3.716908 3.197340 2.518782 16 17 18 19 20 16 H 0.000000 17 H 1.756055 0.000000 18 C 3.475459 2.783099 0.000000 19 H 3.833992 3.222756 1.092205 0.000000 20 H 3.740712 2.541180 1.094093 1.772303 0.000000 21 H 4.319238 3.761025 1.094569 1.760321 1.769007 22 H 2.464791 3.037942 2.152198 2.444414 3.062189 21 22 21 H 0.000000 22 H 2.566782 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754363 0.599462 -0.111450 2 6 0 0.614797 0.303760 -0.740341 3 7 0 1.495973 1.521289 -0.662604 4 1 0 2.169176 1.251055 0.101189 5 1 0 2.027080 1.675466 -1.524831 6 1 0 0.998070 2.389143 -0.441602 7 6 0 1.398769 -0.810980 0.016267 8 8 0 2.355243 -0.379971 0.738581 9 8 0 0.987045 -1.982178 -0.141011 10 1 0 0.498324 0.039998 -1.794058 11 6 0 -1.764013 -0.487756 -0.497303 12 6 0 -3.189525 -0.178723 -0.045040 13 1 0 -3.883655 -0.929693 -0.433616 14 1 0 -3.280275 -0.178886 1.043938 15 1 0 -3.513932 0.800382 -0.412724 16 1 0 -1.751408 -0.600297 -1.588816 17 1 0 -1.426172 -1.441331 -0.081961 18 6 0 -0.648757 0.779503 1.404364 19 1 0 -1.587267 1.160474 1.812984 20 1 0 -0.428402 -0.178540 1.884612 21 1 0 0.138203 1.485636 1.687473 22 1 0 -1.111308 1.543165 -0.553907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4147992 1.0973164 0.9480637 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.5498602010 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.33D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001352 -0.000092 -0.000160 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7226112. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 826. Iteration 1 A*A^-1 deviation from orthogonality is 6.84D-15 for 1551 370. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 6.68D-11 for 1366 1315. Error on total polarization charges = 0.00604 SCF Done: E(RHF) = -438.963490412 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218260293 words. Actual scratch disk usage= 194970949 words. GetIJB would need an additional 46503053 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5400021356D-01 E2= -0.1697575731D+00 alpha-beta T2 = 0.3051784745D+00 E2= -0.9751153090D+00 beta-beta T2 = 0.5400021356D-01 E2= -0.1697575731D+00 ANorm= 0.1188772014D+01 E2 = -0.1314630455D+01 EUMP2 = -0.44027812086750D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=7.69D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.17D-05 Max=4.90D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.76D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.02D-06 Max=4.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.90D-07 Max=1.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.66D-07 Max=1.29D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.50D-07 Max=2.92D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.80D-08 Max=8.69D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-08 Max=1.44D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.08D-09 Max=5.24D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-09 Max=1.69D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-10 Max=6.16D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.01D-10 Max=1.85D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.34D-11 Max=3.02D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021175 0.000018459 -0.000079374 2 6 -0.000133749 -0.000096691 0.000201987 3 7 0.000000820 -0.000083264 -0.000193686 4 1 0.000102101 0.000136181 0.000071885 5 1 -0.000009487 0.000021723 0.000040372 6 1 0.000044738 0.000015746 0.000027820 7 6 -0.000018443 -0.000126640 -0.000045413 8 8 0.000112671 0.000005750 -0.000016388 9 8 -0.000155113 0.000062196 -0.000063589 10 1 0.000005569 0.000007160 -0.000005525 11 6 0.000026980 -0.000007762 0.000030316 12 6 -0.000001043 -0.000012195 0.000001127 13 1 0.000005090 -0.000007305 0.000023077 14 1 -0.000003529 0.000008095 -0.000000098 15 1 0.000007234 -0.000001129 -0.000006263 16 1 0.000017869 -0.000031679 -0.000002708 17 1 0.000009766 0.000032928 0.000027634 18 6 0.000092497 -0.000028069 -0.000015780 19 1 -0.000017432 0.000060534 0.000032266 20 1 -0.000049856 0.000050541 -0.000017824 21 1 -0.000002252 -0.000000529 0.000025914 22 1 -0.000013257 -0.000024051 -0.000035749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201987 RMS 0.000061673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167344 RMS 0.000047135 Search for a local minimum. Step number 17 out of a maximum of 121 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 12 13 14 15 16 17 DE= -3.97D-06 DEPred=-5.34D-06 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-02 DXNew= 4.7027D+00 1.8678D-01 Trust test= 7.43D-01 RLast= 6.23D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 0 1 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00078 0.00216 0.00274 0.00287 0.00597 Eigenvalues --- 0.01025 0.03387 0.03439 0.04326 0.04667 Eigenvalues --- 0.04709 0.04958 0.05050 0.05264 0.05322 Eigenvalues --- 0.05416 0.05515 0.05588 0.06225 0.06545 Eigenvalues --- 0.08176 0.08474 0.12260 0.15151 0.15509 Eigenvalues --- 0.15935 0.15990 0.16010 0.16068 0.16082 Eigenvalues --- 0.16129 0.16338 0.17468 0.17832 0.18066 Eigenvalues --- 0.20555 0.21977 0.25398 0.27186 0.28360 Eigenvalues --- 0.28790 0.29116 0.29449 0.31342 0.31706 Eigenvalues --- 0.31843 0.31915 0.32097 0.32198 0.32261 Eigenvalues --- 0.32281 0.32367 0.32403 0.32520 0.33062 Eigenvalues --- 0.35246 0.41688 0.47273 0.64360 0.98764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.61879972D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70208 0.29876 0.00934 -0.02665 0.01647 Iteration 1 RMS(Cart)= 0.00359461 RMS(Int)= 0.00001305 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90154 0.00003 0.00000 0.00047 0.00047 2.90201 R2 2.89709 -0.00008 0.00005 -0.00037 -0.00031 2.89678 R3 2.89150 0.00007 0.00014 0.00007 0.00021 2.89171 R4 2.08192 0.00002 0.00001 0.00006 0.00007 2.08199 R5 2.84395 0.00009 0.00017 -0.00006 0.00011 2.84406 R6 2.94562 -0.00008 -0.00004 -0.00021 -0.00025 2.94537 R7 2.06444 -0.00001 -0.00011 0.00004 -0.00007 2.06437 R8 1.99060 0.00017 0.00011 0.00025 0.00037 1.99097 R9 1.93573 0.00002 0.00010 -0.00007 0.00003 1.93576 R10 1.93632 0.00001 0.00009 -0.00014 -0.00005 1.93627 R11 2.40697 0.00008 0.00031 -0.00026 0.00005 2.40703 R12 2.36477 0.00017 -0.00004 0.00017 0.00013 2.36490 R13 2.88586 -0.00002 -0.00006 0.00006 0.00000 2.88586 R14 2.07373 0.00002 -0.00005 0.00013 0.00007 2.07381 R15 2.06660 0.00003 0.00006 -0.00002 0.00004 2.06663 R16 2.06730 -0.00001 -0.00003 0.00002 -0.00001 2.06729 R17 2.06500 0.00001 0.00000 0.00004 0.00004 2.06504 R18 2.06930 0.00001 -0.00001 0.00004 0.00003 2.06933 R19 2.06397 -0.00003 -0.00004 0.00000 -0.00004 2.06392 R20 2.06754 0.00006 0.00011 0.00003 0.00014 2.06768 R21 2.06844 0.00001 -0.00009 0.00006 -0.00003 2.06840 A1 1.92580 -0.00005 -0.00050 0.00009 -0.00041 1.92539 A2 1.94644 -0.00007 -0.00009 0.00008 0.00000 1.94644 A3 1.86438 0.00005 0.00024 0.00007 0.00030 1.86468 A4 1.95868 0.00008 0.00004 0.00015 0.00019 1.95887 A5 1.86817 -0.00002 0.00013 -0.00029 -0.00016 1.86802 A6 1.89592 0.00000 0.00021 -0.00012 0.00009 1.89601 A7 1.92320 -0.00003 -0.00045 -0.00015 -0.00060 1.92259 A8 1.96861 -0.00012 -0.00099 -0.00039 -0.00138 1.96723 A9 1.92462 0.00006 0.00037 0.00002 0.00039 1.92501 A10 1.83279 0.00007 -0.00033 0.00037 0.00004 1.83283 A11 1.88344 0.00001 0.00059 -0.00005 0.00054 1.88398 A12 1.92745 0.00002 0.00082 0.00024 0.00106 1.92850 A13 1.77635 0.00008 0.00032 -0.00010 0.00022 1.77657 A14 1.96262 -0.00003 -0.00044 -0.00010 -0.00054 1.96208 A15 1.99527 0.00006 0.00017 0.00071 0.00087 1.99614 A16 1.89398 -0.00004 -0.00095 -0.00035 -0.00130 1.89268 A17 1.95135 -0.00007 0.00066 0.00014 0.00080 1.95215 A18 1.88180 -0.00001 0.00018 -0.00032 -0.00014 1.88165 A19 1.99429 -0.00014 -0.00067 0.00010 -0.00057 1.99372 A20 2.02956 0.00007 0.00046 0.00003 0.00050 2.03006 A21 2.25887 0.00006 0.00017 -0.00014 0.00003 2.25889 A22 1.97872 0.00004 -0.00009 0.00016 0.00008 1.97880 A23 1.89179 -0.00002 -0.00012 0.00007 -0.00004 1.89174 A24 1.89582 -0.00003 -0.00004 -0.00019 -0.00023 1.89559 A25 1.90292 -0.00001 0.00017 -0.00018 0.00000 1.90291 A26 1.93087 0.00000 -0.00005 0.00007 0.00001 1.93088 A27 1.85959 0.00002 0.00014 0.00006 0.00020 1.85978 A28 1.92642 -0.00003 0.00001 -0.00018 -0.00017 1.92625 A29 1.95263 0.00000 -0.00007 -0.00001 -0.00008 1.95254 A30 1.93697 0.00001 0.00001 0.00013 0.00014 1.93710 A31 1.87672 0.00001 0.00004 0.00002 0.00006 1.87678 A32 1.88236 0.00001 -0.00001 0.00005 0.00003 1.88240 A33 1.88615 0.00000 0.00002 0.00000 0.00002 1.88617 A34 1.93089 0.00007 -0.00003 0.00035 0.00032 1.93121 A35 1.92379 0.00000 0.00004 0.00003 0.00008 1.92387 A36 1.96250 -0.00003 -0.00002 -0.00017 -0.00019 1.96231 A37 1.89049 -0.00005 -0.00035 0.00002 -0.00034 1.89016 A38 1.87130 0.00000 0.00032 -0.00015 0.00018 1.87148 A39 1.88238 0.00001 0.00003 -0.00010 -0.00007 1.88231 D1 2.89023 0.00001 0.00219 -0.00010 0.00209 2.89232 D2 -1.35105 0.00000 0.00088 0.00001 0.00089 -1.35016 D3 0.81285 -0.00002 0.00151 0.00005 0.00156 0.81441 D4 -1.20365 0.00002 0.00181 0.00022 0.00203 -1.20162 D5 0.83825 0.00002 0.00049 0.00033 0.00083 0.83908 D6 3.00215 0.00000 0.00113 0.00037 0.00150 3.00365 D7 0.86546 0.00002 0.00217 0.00016 0.00232 0.86778 D8 2.90736 0.00002 0.00085 0.00027 0.00112 2.90848 D9 -1.21192 0.00000 0.00148 0.00030 0.00179 -1.21014 D10 -3.02391 -0.00003 0.00018 -0.00205 -0.00187 -3.02578 D11 -0.90860 -0.00003 0.00026 -0.00212 -0.00185 -0.91046 D12 1.10530 -0.00004 0.00034 -0.00211 -0.00177 1.10353 D13 1.07692 0.00003 0.00065 -0.00234 -0.00169 1.07523 D14 -3.09095 0.00003 0.00072 -0.00240 -0.00168 -3.09263 D15 -1.07705 0.00003 0.00080 -0.00240 -0.00159 -1.07864 D16 -1.00152 0.00000 0.00028 -0.00209 -0.00181 -1.00333 D17 1.11379 0.00000 0.00035 -0.00215 -0.00180 1.11199 D18 3.12769 -0.00001 0.00043 -0.00215 -0.00171 3.12598 D19 2.96699 0.00004 0.00038 -0.00127 -0.00089 2.96610 D20 -1.22572 0.00002 -0.00005 -0.00100 -0.00105 -1.22677 D21 0.87522 0.00001 0.00000 -0.00121 -0.00121 0.87401 D22 -1.14524 -0.00002 -0.00032 -0.00097 -0.00129 -1.14653 D23 0.94523 -0.00003 -0.00075 -0.00070 -0.00145 0.94378 D24 3.04618 -0.00004 -0.00070 -0.00091 -0.00161 3.04457 D25 0.91684 0.00001 0.00001 -0.00132 -0.00131 0.91553 D26 3.00731 -0.00001 -0.00043 -0.00105 -0.00148 3.00584 D27 -1.17493 -0.00001 -0.00037 -0.00126 -0.00164 -1.17656 D28 1.84847 -0.00006 -0.00436 -0.00473 -0.00909 1.83938 D29 -2.41148 -0.00008 -0.00547 -0.00524 -0.01071 -2.42219 D30 -0.25822 -0.00007 -0.00546 -0.00519 -0.01065 -0.26886 D31 -0.27618 0.00005 -0.00274 -0.00439 -0.00714 -0.28332 D32 1.74706 0.00004 -0.00386 -0.00490 -0.00876 1.73830 D33 -2.38286 0.00005 -0.00384 -0.00485 -0.00870 -2.39156 D34 -2.33239 -0.00001 -0.00380 -0.00483 -0.00863 -2.34102 D35 -0.30914 -0.00002 -0.00492 -0.00533 -0.01025 -0.31940 D36 1.84412 -0.00001 -0.00491 -0.00529 -0.01019 1.83393 D37 -1.82699 0.00004 0.00346 0.00155 0.00501 -1.82198 D38 1.28476 -0.00003 0.00228 0.00121 0.00349 1.28825 D39 0.26775 -0.00001 0.00216 0.00138 0.00354 0.27129 D40 -2.90368 -0.00009 0.00098 0.00104 0.00202 -2.90166 D41 2.29386 0.00004 0.00307 0.00163 0.00470 2.29856 D42 -0.87758 -0.00003 0.00190 0.00129 0.00319 -0.87439 D43 3.03885 0.00000 -0.00091 0.00080 -0.00011 3.03874 D44 -1.15530 0.00000 -0.00089 0.00069 -0.00020 -1.15550 D45 0.95291 0.00000 -0.00091 0.00078 -0.00013 0.95279 D46 0.92981 0.00001 -0.00083 0.00073 -0.00010 0.92971 D47 3.01884 0.00000 -0.00081 0.00062 -0.00019 3.01865 D48 -1.15613 0.00001 -0.00082 0.00070 -0.00012 -1.15625 D49 -1.10971 -0.00001 -0.00106 0.00072 -0.00034 -1.11005 D50 0.97932 -0.00002 -0.00105 0.00061 -0.00043 0.97889 D51 3.08754 -0.00001 -0.00106 0.00070 -0.00036 3.08717 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.014411 0.001800 NO RMS Displacement 0.003595 0.001200 NO Predicted change in Energy=-1.138057D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008743 0.027634 -0.008902 2 6 0 -0.043014 -0.139932 1.517222 3 7 0 1.350196 -0.346410 2.047689 4 1 0 1.553649 0.588816 2.488119 5 1 0 1.387816 -1.063635 2.778091 6 1 0 2.042876 -0.590177 1.333096 7 6 0 -0.570085 1.130438 2.250470 8 8 0 0.337535 1.820960 2.817769 9 8 0 -1.800301 1.346079 2.171765 10 1 0 -0.639625 -1.013701 1.789170 11 6 0 -1.419009 -0.117000 -0.592031 12 6 0 -1.445679 -0.122902 -2.118917 13 1 0 -2.456440 -0.332283 -2.481233 14 1 0 -1.139676 0.840042 -2.535152 15 1 0 -0.778965 -0.893520 -2.519859 16 1 0 -1.851646 -1.055584 -0.222985 17 1 0 -2.043690 0.689948 -0.198834 18 6 0 0.652959 1.346548 -0.414134 19 1 0 0.830797 1.373222 -1.491409 20 1 0 0.007410 2.190062 -0.151540 21 1 0 1.619024 1.497585 0.077747 22 1 0 0.592375 -0.804980 -0.407962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535678 0.000000 3 N 2.493229 1.505013 0.000000 4 H 2.998517 2.005754 1.053574 0.000000 5 H 3.302813 2.119031 1.024360 1.685876 0.000000 6 H 2.528199 2.141860 1.024632 1.721466 1.655680 7 C 2.576052 1.558621 2.430984 2.204558 2.987594 8 O 3.365411 2.383556 2.513164 1.762322 3.070106 9 O 3.115010 2.392637 3.578484 3.452898 4.042084 10 H 2.171509 1.092415 2.114592 2.804824 2.256319 11 C 1.532908 2.518498 3.832655 4.338455 4.486881 12 C 2.557266 3.897341 5.022696 5.543220 5.735360 13 H 3.497596 4.674319 5.916233 6.451642 6.555430 14 H 2.884606 4.311003 5.348791 5.705292 6.184072 15 H 2.783284 4.172234 5.069038 5.719986 5.726443 16 H 2.148369 2.671683 3.988820 4.652974 4.415952 17 H 2.148428 2.763377 4.199925 4.491190 4.869534 18 C 1.530227 2.534588 3.068032 3.131848 4.066853 19 H 2.171004 3.479230 3.968894 4.120006 4.947441 20 H 2.167187 2.866388 3.615711 3.452917 4.590730 21 H 2.194969 2.741519 2.711689 2.576825 3.728963 22 H 1.101743 2.133621 2.610517 3.354698 3.294019 6 7 8 9 10 6 H 0.000000 7 C 3.260316 0.000000 8 O 3.305453 1.273744 0.000000 9 O 4.384343 1.251449 2.283238 0.000000 10 H 2.753759 2.194303 3.169883 2.657462 0.000000 11 C 3.989318 3.218164 4.297426 3.150325 2.661132 12 C 4.929986 4.629154 5.597260 4.549023 4.088568 13 H 5.904190 5.299707 6.365703 4.989770 4.690574 14 H 5.209368 4.828140 5.638981 4.779912 4.731403 15 H 4.785401 5.186142 6.091407 5.298137 4.312955 16 H 4.219633 3.541055 4.723686 3.391969 2.349365 17 H 4.548138 2.892167 4.006159 2.471737 2.970854 18 C 2.955603 2.939839 3.281730 3.564457 3.477944 19 H 3.647178 4.002883 4.360366 4.510239 4.315291 20 H 3.751932 2.688114 3.010318 3.062331 3.801198 21 H 2.472712 3.106078 3.042122 4.012437 3.786426 22 H 2.276264 3.487752 4.167234 4.123947 2.527603 11 12 13 14 15 11 C 0.000000 12 C 1.527131 0.000000 13 H 2.166032 1.093961 0.000000 14 H 2.183959 1.092772 1.763837 0.000000 15 H 2.174663 1.095040 1.769294 1.770758 0.000000 16 H 1.097411 2.151573 2.447166 3.073502 2.540185 17 H 1.093616 2.169116 2.534692 2.509612 3.081242 18 C 2.542965 3.077312 4.093865 2.822907 3.391517 19 H 2.844515 2.795441 3.833330 2.292693 2.964314 20 H 2.747952 3.366280 4.226139 2.969843 3.966837 21 H 3.505015 4.104109 5.148417 3.856168 4.267937 22 H 2.133744 2.747046 3.717145 3.198599 2.519627 16 17 18 19 20 16 H 0.000000 17 H 1.756231 0.000000 18 C 3.475604 2.783773 0.000000 19 H 3.834514 3.224948 1.092181 0.000000 20 H 3.741045 2.541573 1.094168 1.772130 0.000000 21 H 4.319105 3.760884 1.094551 1.760403 1.769010 22 H 2.463790 3.037661 2.152390 2.444435 3.062386 21 22 21 H 0.000000 22 H 2.567436 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753552 0.600257 -0.113359 2 6 0 0.615534 0.302754 -0.742170 3 7 0 1.497620 1.519662 -0.663915 4 1 0 2.164851 1.252705 0.106510 5 1 0 2.036423 1.667475 -1.522493 6 1 0 0.999694 2.389896 -0.452644 7 6 0 1.397022 -0.811873 0.016895 8 8 0 2.349787 -0.379982 0.743622 9 8 0 0.986378 -1.983372 -0.141494 10 1 0 0.499238 0.038560 -1.795758 11 6 0 -1.763207 -0.487439 -0.497185 12 6 0 -3.188247 -0.178807 -0.043163 13 1 0 -3.882433 -0.930318 -0.430577 14 1 0 -3.277483 -0.178655 1.045960 15 1 0 -3.513683 0.800009 -0.410752 16 1 0 -1.752025 -0.600545 -1.588694 17 1 0 -1.424273 -1.440544 -0.081603 18 6 0 -0.647452 0.783024 1.402205 19 1 0 -1.585230 1.165997 1.810571 20 1 0 -0.428438 -0.174462 1.884343 21 1 0 0.140737 1.488417 1.683669 22 1 0 -1.110622 1.543166 -0.557498 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4126468 1.0984894 0.9489555 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6124317635 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.33D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000636 0.000154 0.000253 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 6.71D-15 for 1439 199. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 356. Iteration 1 A^-1*A deviation from orthogonality is 9.89D-12 for 1368 1312. Error on total polarization charges = 0.00604 SCF Done: E(RHF) = -438.963456849 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218260293 words. Actual scratch disk usage= 194970949 words. GetIJB would need an additional 46503269 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5400337133D-01 E2= -0.1697627481D+00 alpha-beta T2 = 0.3051946077D+00 E2= -0.9751391338D+00 beta-beta T2 = 0.5400337133D-01 E2= -0.1697627481D+00 ANorm= 0.1188781456D+01 E2 = -0.1314664630D+01 EUMP2 = -0.44027812147938D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=7.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.18D-05 Max=4.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.78D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-06 Max=4.83D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.98D-07 Max=1.25D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.72D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.52D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-08 Max=8.66D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-08 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.08D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-10 Max=6.19D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-10 Max=1.86D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.34D-11 Max=3.02D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038213 -0.000038017 -0.000022570 2 6 -0.000000659 -0.000015067 0.000008400 3 7 -0.000043344 0.000131089 -0.000002886 4 1 0.000002255 -0.000082130 -0.000005980 5 1 -0.000019868 -0.000007976 0.000035400 6 1 0.000010354 0.000016708 -0.000049440 7 6 0.000042964 -0.000038559 -0.000043383 8 8 0.000055291 0.000036224 0.000032698 9 8 -0.000073047 -0.000011855 -0.000009156 10 1 0.000017174 -0.000004908 0.000000818 11 6 -0.000026599 -0.000001783 -0.000005712 12 6 -0.000007483 -0.000001134 0.000004504 13 1 0.000006426 -0.000007336 0.000006086 14 1 -0.000007667 -0.000006237 0.000000828 15 1 0.000002765 0.000004705 0.000004098 16 1 0.000013778 0.000000527 -0.000002167 17 1 -0.000007337 0.000005416 0.000003967 18 6 0.000018840 -0.000003903 0.000030333 19 1 -0.000013263 0.000007250 0.000014547 20 1 -0.000015940 0.000009254 -0.000008131 21 1 -0.000005202 0.000001890 0.000002517 22 1 0.000012350 0.000005845 0.000005230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131089 RMS 0.000028716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077998 RMS 0.000018963 Search for a local minimum. Step number 18 out of a maximum of 121 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 12 13 14 15 16 17 18 DE= -6.12D-07 DEPred=-1.14D-06 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 4.7027D+00 9.3040D-02 Trust test= 5.38D-01 RLast= 3.10D-02 DXMaxT set to 2.80D+00 ITU= 1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00090 0.00222 0.00271 0.00289 0.00608 Eigenvalues --- 0.01043 0.03394 0.03465 0.04279 0.04664 Eigenvalues --- 0.04747 0.04959 0.05046 0.05256 0.05321 Eigenvalues --- 0.05394 0.05530 0.05603 0.06292 0.06382 Eigenvalues --- 0.08184 0.08481 0.12261 0.15196 0.15817 Eigenvalues --- 0.15974 0.15989 0.16008 0.16068 0.16122 Eigenvalues --- 0.16220 0.16354 0.16882 0.17476 0.18109 Eigenvalues --- 0.20349 0.21844 0.25223 0.27454 0.28371 Eigenvalues --- 0.28751 0.29104 0.29616 0.31349 0.31700 Eigenvalues --- 0.31845 0.31925 0.32097 0.32199 0.32261 Eigenvalues --- 0.32273 0.32359 0.32391 0.32499 0.33005 Eigenvalues --- 0.36932 0.41666 0.48574 0.64701 0.97789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.13556253D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74520 0.15987 0.09136 0.00874 -0.00517 Iteration 1 RMS(Cart)= 0.00056506 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90201 -0.00003 -0.00012 0.00007 -0.00006 2.90196 R2 2.89678 0.00002 0.00011 -0.00004 0.00007 2.89685 R3 2.89171 -0.00001 0.00000 0.00000 0.00000 2.89171 R4 2.08199 0.00000 -0.00002 0.00002 0.00000 2.08200 R5 2.84406 -0.00007 0.00000 -0.00015 -0.00015 2.84391 R6 2.94537 -0.00003 0.00007 -0.00010 -0.00004 2.94533 R7 2.06437 0.00000 -0.00002 0.00002 -0.00001 2.06436 R8 1.99097 -0.00008 -0.00008 -0.00003 -0.00011 1.99085 R9 1.93576 0.00003 0.00004 0.00004 0.00008 1.93584 R10 1.93627 0.00004 0.00005 0.00003 0.00008 1.93635 R11 2.40703 0.00008 0.00011 0.00000 0.00011 2.40714 R12 2.36490 0.00007 -0.00005 0.00009 0.00004 2.36494 R13 2.88586 -0.00001 -0.00003 -0.00001 -0.00003 2.88582 R14 2.07381 -0.00001 -0.00004 0.00003 -0.00002 2.07379 R15 2.06663 0.00001 0.00001 0.00002 0.00003 2.06666 R16 2.06729 -0.00001 -0.00001 0.00000 -0.00001 2.06727 R17 2.06504 -0.00001 -0.00001 0.00000 -0.00001 2.06503 R18 2.06933 0.00000 -0.00001 0.00001 -0.00001 2.06932 R19 2.06392 -0.00002 0.00000 -0.00004 -0.00004 2.06388 R20 2.06768 0.00001 0.00000 0.00004 0.00003 2.06771 R21 2.06840 0.00000 -0.00002 0.00003 0.00001 2.06841 A1 1.92539 -0.00002 -0.00006 -0.00005 -0.00011 1.92528 A2 1.94644 -0.00003 0.00001 -0.00027 -0.00026 1.94618 A3 1.86468 0.00001 0.00001 0.00006 0.00006 1.86474 A4 1.95887 0.00003 -0.00006 0.00013 0.00007 1.95894 A5 1.86802 0.00000 0.00008 0.00010 0.00018 1.86820 A6 1.89601 0.00000 0.00004 0.00005 0.00008 1.89610 A7 1.92259 0.00000 0.00000 -0.00007 -0.00006 1.92253 A8 1.96723 -0.00001 0.00006 -0.00009 -0.00003 1.96720 A9 1.92501 0.00001 0.00005 0.00003 0.00007 1.92509 A10 1.83283 0.00000 -0.00012 0.00016 0.00004 1.83287 A11 1.88398 0.00000 0.00001 -0.00010 -0.00009 1.88389 A12 1.92850 0.00001 -0.00002 0.00008 0.00007 1.92857 A13 1.77657 0.00005 0.00007 0.00017 0.00024 1.77680 A14 1.96208 -0.00003 -0.00005 -0.00005 -0.00010 1.96198 A15 1.99614 -0.00004 -0.00019 -0.00002 -0.00021 1.99593 A16 1.89268 -0.00002 0.00001 0.00000 0.00001 1.89269 A17 1.95215 0.00000 0.00003 -0.00015 -0.00012 1.95203 A18 1.88165 0.00004 0.00013 0.00006 0.00019 1.88184 A19 1.99372 0.00000 -0.00007 0.00007 0.00000 1.99372 A20 2.03006 -0.00002 0.00002 -0.00004 -0.00002 2.03004 A21 2.25889 0.00002 0.00005 -0.00003 0.00002 2.25892 A22 1.97880 0.00002 -0.00006 0.00014 0.00008 1.97888 A23 1.89174 -0.00001 -0.00002 -0.00009 -0.00011 1.89163 A24 1.89559 0.00000 0.00004 -0.00003 0.00001 1.89560 A25 1.90291 0.00000 0.00007 -0.00012 -0.00005 1.90286 A26 1.93088 -0.00001 -0.00001 0.00005 0.00003 1.93092 A27 1.85978 0.00001 -0.00001 0.00005 0.00004 1.85982 A28 1.92625 -0.00001 0.00004 -0.00007 -0.00002 1.92623 A29 1.95254 0.00001 0.00001 0.00002 0.00002 1.95257 A30 1.93710 0.00000 -0.00004 0.00002 -0.00001 1.93709 A31 1.87678 0.00000 0.00000 0.00001 0.00001 1.87679 A32 1.88240 0.00000 -0.00001 0.00002 0.00000 1.88240 A33 1.88617 0.00000 0.00000 0.00000 0.00001 1.88618 A34 1.93121 0.00000 -0.00011 0.00012 0.00001 1.93122 A35 1.92387 0.00000 0.00001 -0.00002 -0.00002 1.92385 A36 1.96231 0.00000 0.00007 -0.00004 0.00003 1.96234 A37 1.89016 -0.00001 -0.00006 -0.00005 -0.00010 1.89005 A38 1.87148 0.00000 0.00005 -0.00002 0.00003 1.87151 A39 1.88231 0.00000 0.00004 0.00001 0.00006 1.88237 D1 2.89232 0.00000 0.00029 -0.00023 0.00006 2.89238 D2 -1.35016 -0.00001 0.00018 -0.00013 0.00004 -1.35012 D3 0.81441 0.00000 0.00024 -0.00008 0.00016 0.81457 D4 -1.20162 0.00001 0.00016 -0.00029 -0.00013 -1.20175 D5 0.83908 0.00000 0.00005 -0.00020 -0.00014 0.83894 D6 3.00365 0.00001 0.00012 -0.00014 -0.00002 3.00363 D7 0.86778 0.00000 0.00022 -0.00035 -0.00013 0.86765 D8 2.90848 -0.00001 0.00011 -0.00025 -0.00015 2.90833 D9 -1.21014 0.00000 0.00017 -0.00020 -0.00003 -1.21016 D10 -3.02578 -0.00001 0.00075 -0.00072 0.00003 -3.02575 D11 -0.91046 -0.00001 0.00079 -0.00085 -0.00006 -0.91052 D12 1.10353 -0.00001 0.00078 -0.00085 -0.00007 1.10346 D13 1.07523 0.00002 0.00084 -0.00043 0.00041 1.07564 D14 -3.09263 0.00002 0.00087 -0.00055 0.00032 -3.09231 D15 -1.07864 0.00001 0.00087 -0.00056 0.00030 -1.07834 D16 -1.00333 0.00000 0.00078 -0.00063 0.00015 -1.00318 D17 1.11199 0.00000 0.00081 -0.00075 0.00006 1.11205 D18 3.12598 0.00000 0.00081 -0.00076 0.00005 3.12603 D19 2.96610 0.00001 0.00052 -0.00079 -0.00027 2.96584 D20 -1.22677 0.00000 0.00038 -0.00078 -0.00040 -1.22718 D21 0.87401 0.00001 0.00049 -0.00081 -0.00033 0.87369 D22 -1.14653 -0.00001 0.00040 -0.00096 -0.00056 -1.14709 D23 0.94378 -0.00002 0.00026 -0.00096 -0.00070 0.94308 D24 3.04457 -0.00001 0.00036 -0.00098 -0.00062 3.04394 D25 0.91553 0.00001 0.00048 -0.00073 -0.00024 0.91528 D26 3.00584 0.00000 0.00034 -0.00072 -0.00038 3.00546 D27 -1.17656 0.00001 0.00045 -0.00075 -0.00030 -1.17687 D28 1.83938 0.00000 0.00039 0.00115 0.00154 1.84092 D29 -2.42219 0.00000 0.00042 0.00122 0.00164 -2.42054 D30 -0.26886 0.00000 0.00040 0.00124 0.00164 -0.26722 D31 -0.28332 0.00002 0.00038 0.00121 0.00159 -0.28172 D32 1.73830 0.00001 0.00042 0.00128 0.00169 1.74000 D33 -2.39156 0.00001 0.00040 0.00129 0.00169 -2.38987 D34 -2.34102 0.00001 0.00046 0.00108 0.00154 -2.33948 D35 -0.31940 0.00000 0.00049 0.00115 0.00164 -0.31776 D36 1.83393 0.00000 0.00047 0.00117 0.00164 1.83557 D37 -1.82198 0.00001 0.00022 -0.00066 -0.00044 -1.82243 D38 1.28825 0.00001 0.00024 -0.00057 -0.00033 1.28792 D39 0.27129 0.00000 0.00018 -0.00069 -0.00052 0.27077 D40 -2.90166 0.00000 0.00020 -0.00060 -0.00040 -2.90206 D41 2.29856 0.00000 0.00012 -0.00069 -0.00057 2.29799 D42 -0.87439 0.00000 0.00014 -0.00059 -0.00045 -0.87484 D43 3.03874 -0.00001 -0.00028 -0.00035 -0.00063 3.03812 D44 -1.15550 -0.00001 -0.00025 -0.00037 -0.00062 -1.15612 D45 0.95279 -0.00001 -0.00027 -0.00034 -0.00061 0.95218 D46 0.92971 0.00000 -0.00027 -0.00024 -0.00050 0.92921 D47 3.01865 0.00000 -0.00024 -0.00026 -0.00050 3.01815 D48 -1.15625 0.00000 -0.00025 -0.00023 -0.00048 -1.15673 D49 -1.11005 0.00000 -0.00029 -0.00025 -0.00054 -1.11059 D50 0.97889 0.00000 -0.00025 -0.00028 -0.00053 0.97836 D51 3.08717 0.00000 -0.00027 -0.00024 -0.00052 3.08666 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002571 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-1.056160D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008642 0.027555 -0.008970 2 6 0 -0.043017 -0.139836 1.517141 3 7 0 1.350103 -0.346392 2.047592 4 1 0 1.553267 0.588205 2.489343 5 1 0 1.387802 -1.064677 2.777006 6 1 0 2.042927 -0.588817 1.332623 7 6 0 -0.569968 1.130688 2.250167 8 8 0 0.337685 1.820931 2.817888 9 8 0 -1.800120 1.346656 2.171031 10 1 0 -0.639637 -1.013552 1.789225 11 6 0 -1.419001 -0.116936 -0.592009 12 6 0 -1.445884 -0.123084 -2.118872 13 1 0 -2.456602 -0.332985 -2.480984 14 1 0 -1.140381 0.839922 -2.535320 15 1 0 -0.778887 -0.893472 -2.519773 16 1 0 -1.851633 -1.055451 -0.222806 17 1 0 -2.043565 0.690126 -0.198817 18 6 0 0.653126 1.346521 -0.413920 19 1 0 0.831412 1.373216 -1.491099 20 1 0 0.007316 2.189976 -0.151707 21 1 0 1.618952 1.497686 0.078399 22 1 0 0.592512 -0.805070 -0.407959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535649 0.000000 3 N 2.493084 1.504934 0.000000 4 H 2.999242 2.005828 1.053513 0.000000 5 H 3.302225 2.118923 1.024403 1.685867 0.000000 6 H 2.527592 2.141681 1.024674 1.721380 1.655860 7 C 2.575983 1.558601 2.430941 2.204455 2.988320 8 O 3.365600 2.383587 2.513092 1.762157 3.071018 9 O 3.114775 2.392622 3.578485 3.452793 4.042844 10 H 2.171535 1.092412 2.114455 2.804392 2.255844 11 C 1.532946 2.518406 3.832502 4.338931 4.486270 12 C 2.557350 3.897294 5.022631 5.544049 5.734631 13 H 3.497621 4.674153 5.916011 6.452271 6.554486 14 H 2.884999 4.311215 5.349105 5.706692 6.183851 15 H 2.783110 4.172067 5.068798 5.720625 5.725357 16 H 2.148312 2.671490 3.988557 4.653032 4.415077 17 H 2.148477 2.763248 4.199726 4.491524 4.869203 18 C 1.530226 2.534338 3.067698 3.132768 4.066403 19 H 2.170991 3.479003 3.968428 4.120829 4.946677 20 H 2.167185 2.866289 3.615681 3.454096 4.590846 21 H 2.194990 2.741095 2.711203 2.577619 3.728487 22 H 1.101745 2.133646 2.610375 3.355387 3.293005 6 7 8 9 10 6 H 0.000000 7 C 3.259725 0.000000 8 O 3.304656 1.273804 0.000000 9 O 4.383834 1.251471 2.283325 0.000000 10 H 2.754094 2.194331 3.169795 2.657645 0.000000 11 C 3.988963 3.217978 4.297519 3.149879 2.661128 12 C 4.929658 4.629003 5.597491 4.548503 4.088544 13 H 5.903797 5.299577 6.365960 4.989329 4.690333 14 H 5.209197 4.828126 5.639494 4.779307 4.731575 15 H 4.785019 5.185865 6.091415 5.297615 4.312919 16 H 4.219563 3.540828 4.723612 3.391641 2.349247 17 H 4.547573 2.891903 4.006193 2.471128 2.970832 18 C 2.954233 2.939371 3.281638 3.563760 3.477791 19 H 3.645648 4.002468 4.360227 4.509641 4.315226 20 H 3.750818 2.687815 3.010620 3.061557 3.801100 21 H 2.471099 3.105259 3.041534 4.011480 3.786088 22 H 2.275983 3.487714 4.167362 4.123809 2.527701 11 12 13 14 15 11 C 0.000000 12 C 1.527112 0.000000 13 H 2.165993 1.093954 0.000000 14 H 2.183957 1.092768 1.763832 0.000000 15 H 2.174633 1.095037 1.769288 1.770755 0.000000 16 H 1.097402 2.151512 2.446899 3.073441 2.540291 17 H 1.093631 2.169134 2.534886 2.509468 3.081238 18 C 2.543055 3.077733 4.094375 2.823765 3.391584 19 H 2.844868 2.796263 3.834323 2.294072 2.964643 20 H 2.747742 3.366269 4.226317 2.970095 3.966548 21 H 3.505083 4.104645 5.148975 3.857214 4.268227 22 H 2.133913 2.747250 3.717176 3.199153 2.519585 16 17 18 19 20 16 H 0.000000 17 H 1.756260 0.000000 18 C 3.475602 2.783750 0.000000 19 H 3.834804 3.225228 1.092159 0.000000 20 H 3.740795 2.541237 1.094185 1.772060 0.000000 21 H 4.319050 3.760722 1.094554 1.760408 1.769063 22 H 2.463903 3.037804 2.152453 2.444421 3.062420 21 22 21 H 0.000000 22 H 2.567646 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753509 0.600471 -0.113190 2 6 0 0.615466 0.302884 -0.742131 3 7 0 1.497613 1.519638 -0.663689 4 1 0 2.165916 1.252069 0.105510 5 1 0 2.035214 1.668361 -1.522914 6 1 0 0.999771 2.389552 -0.450714 7 6 0 1.396806 -0.811958 0.016730 8 8 0 2.350042 -0.380341 0.743108 9 8 0 0.985723 -1.983343 -0.141534 10 1 0 0.499153 0.038978 -1.795786 11 6 0 -1.763227 -0.487167 -0.497166 12 6 0 -3.188279 -0.178652 -0.043168 13 1 0 -3.882488 -0.929783 -0.431254 14 1 0 -3.277725 -0.179262 1.045933 15 1 0 -3.513496 0.800471 -0.410127 16 1 0 -1.752025 -0.599984 -1.588696 17 1 0 -1.424274 -1.440372 -0.081787 18 6 0 -0.646917 0.782727 1.402400 19 1 0 -1.584377 1.166031 1.811128 20 1 0 -0.428380 -0.175062 1.884191 21 1 0 0.141729 1.487599 1.683900 22 1 0 -1.110471 1.543575 -0.557008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4128142 1.0985558 0.9489958 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6211970544 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.33D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000045 0.000051 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1208 298. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-11 for 1351 1314. Error on total polarization charges = 0.00604 SCF Done: E(RHF) = -438.963447585 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Estimated scratch disk usage= 218260293 words. Actual scratch disk usage= 194970949 words. GetIJB would need an additional 46503269 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5400423634D-01 E2= -0.1697646978D+00 alpha-beta T2 = 0.3051968963D+00 E2= -0.9751446790D+00 beta-beta T2 = 0.5400423634D-01 E2= -0.1697646978D+00 ANorm= 0.1188783146D+01 E2 = -0.1314674075D+01 EUMP2 = -0.44027812165915D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=7.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.18D-05 Max=4.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.78D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-06 Max=4.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.97D-07 Max=1.25D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.72D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.52D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-08 Max=8.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-08 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.08D-09 Max=5.24D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-10 Max=6.19D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-10 Max=1.87D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.34D-11 Max=3.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=2. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003708 -0.000001656 -0.000008958 2 6 -0.000003729 -0.000006738 0.000004748 3 7 -0.000003648 0.000017772 0.000022588 4 1 0.000002658 -0.000018505 -0.000022912 5 1 0.000004105 0.000006890 -0.000004279 6 1 0.000001522 0.000014802 0.000001240 7 6 0.000050398 -0.000011853 0.000001848 8 8 -0.000010892 0.000003903 0.000009746 9 8 -0.000035940 -0.000002455 -0.000002778 10 1 0.000002959 0.000000261 -0.000001155 11 6 -0.000002040 -0.000009260 -0.000003560 12 6 0.000002848 0.000001016 0.000001121 13 1 0.000002632 -0.000005129 0.000001798 14 1 0.000000896 0.000000178 0.000000914 15 1 0.000001803 0.000002264 0.000000624 16 1 0.000006003 -0.000002210 0.000001748 17 1 0.000003449 -0.000007814 0.000001689 18 6 0.000001819 0.000002341 0.000005082 19 1 -0.000008115 0.000004688 -0.000008097 20 1 -0.000004368 -0.000001867 0.000000074 21 1 -0.000009159 0.000006458 -0.000001886 22 1 0.000000509 0.000006919 0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050398 RMS 0.000010368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033677 RMS 0.000006046 Search for a local minimum. Step number 19 out of a maximum of 121 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 12 13 14 15 16 17 18 19 DE= -1.80D-07 DEPred=-1.06D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 5.53D-03 DXMaxT set to 2.80D+00 ITU= 0 1 1 1 1 0 1 0 1 1 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00092 0.00215 0.00279 0.00304 0.00622 Eigenvalues --- 0.01061 0.03359 0.03491 0.04299 0.04665 Eigenvalues --- 0.04839 0.04950 0.05086 0.05166 0.05332 Eigenvalues --- 0.05413 0.05526 0.05601 0.06287 0.06725 Eigenvalues --- 0.08168 0.08467 0.12245 0.14649 0.15812 Eigenvalues --- 0.15918 0.15964 0.15997 0.16013 0.16091 Eigenvalues --- 0.16176 0.16340 0.17465 0.17965 0.18112 Eigenvalues --- 0.20661 0.22153 0.25106 0.27579 0.28375 Eigenvalues --- 0.28785 0.29048 0.30412 0.31214 0.31701 Eigenvalues --- 0.31842 0.31901 0.32096 0.32191 0.32248 Eigenvalues --- 0.32277 0.32388 0.32439 0.32561 0.33273 Eigenvalues --- 0.35167 0.42135 0.47960 0.64701 0.94985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.28019158D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88837 0.10668 0.00538 -0.00356 0.00313 Iteration 1 RMS(Cart)= 0.00032606 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90196 0.00001 0.00001 0.00001 0.00002 2.90198 R2 2.89685 -0.00001 -0.00001 -0.00002 -0.00003 2.89682 R3 2.89171 0.00000 0.00000 -0.00001 -0.00001 2.89170 R4 2.08200 -0.00001 0.00000 -0.00001 -0.00001 2.08198 R5 2.84391 -0.00001 0.00001 -0.00003 -0.00002 2.84390 R6 2.94533 0.00000 0.00001 -0.00003 -0.00001 2.94531 R7 2.06436 0.00000 0.00000 0.00000 0.00000 2.06436 R8 1.99085 -0.00003 0.00001 -0.00010 -0.00009 1.99077 R9 1.93584 0.00000 -0.00001 0.00001 0.00000 1.93584 R10 1.93635 0.00000 -0.00001 0.00001 0.00001 1.93636 R11 2.40714 0.00000 -0.00001 0.00000 0.00000 2.40714 R12 2.36494 0.00003 0.00000 0.00005 0.00005 2.36498 R13 2.88582 0.00000 0.00000 -0.00002 -0.00002 2.88581 R14 2.07379 0.00000 0.00000 -0.00001 -0.00001 2.07378 R15 2.06666 0.00000 0.00000 0.00000 -0.00001 2.06665 R16 2.06727 0.00000 0.00000 -0.00001 -0.00001 2.06727 R17 2.06503 0.00000 0.00000 0.00000 0.00001 2.06504 R18 2.06932 0.00000 0.00000 -0.00001 -0.00001 2.06931 R19 2.06388 0.00001 0.00000 0.00001 0.00002 2.06390 R20 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R21 2.06841 -0.00001 0.00000 -0.00001 -0.00001 2.06840 A1 1.92528 0.00000 0.00001 -0.00001 0.00000 1.92528 A2 1.94618 0.00001 0.00003 -0.00003 0.00001 1.94618 A3 1.86474 0.00000 0.00000 0.00003 0.00003 1.86477 A4 1.95894 -0.00001 -0.00001 -0.00003 -0.00004 1.95890 A5 1.86820 0.00000 -0.00002 0.00004 0.00002 1.86821 A6 1.89610 0.00000 -0.00001 0.00001 0.00000 1.89610 A7 1.92253 0.00000 0.00001 0.00000 0.00001 1.92254 A8 1.96720 0.00001 0.00002 -0.00002 0.00001 1.96720 A9 1.92509 0.00000 -0.00001 0.00000 0.00000 1.92509 A10 1.83287 0.00000 0.00000 -0.00004 -0.00004 1.83283 A11 1.88389 0.00000 -0.00001 0.00003 0.00002 1.88392 A12 1.92857 0.00000 -0.00002 0.00002 0.00000 1.92857 A13 1.77680 0.00000 -0.00003 0.00008 0.00005 1.77686 A14 1.96198 0.00000 0.00001 -0.00001 0.00000 1.96198 A15 1.99593 0.00000 0.00001 -0.00003 -0.00002 1.99590 A16 1.89269 0.00000 0.00001 -0.00004 -0.00002 1.89267 A17 1.95203 -0.00001 0.00000 -0.00006 -0.00005 1.95198 A18 1.88184 0.00000 -0.00001 0.00005 0.00004 1.88188 A19 1.99372 0.00002 0.00000 0.00006 0.00006 1.99378 A20 2.03004 -0.00001 0.00000 -0.00005 -0.00005 2.02999 A21 2.25892 -0.00001 -0.00001 -0.00001 -0.00001 2.25891 A22 1.97888 -0.00001 -0.00001 -0.00003 -0.00004 1.97884 A23 1.89163 0.00000 0.00001 -0.00001 0.00001 1.89164 A24 1.89560 0.00000 0.00000 -0.00003 -0.00004 1.89556 A25 1.90286 0.00001 0.00001 0.00005 0.00006 1.90292 A26 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A27 1.85982 0.00000 0.00000 0.00002 0.00001 1.85984 A28 1.92623 0.00000 0.00000 -0.00001 -0.00001 1.92622 A29 1.95257 0.00000 0.00000 0.00000 0.00000 1.95256 A30 1.93709 0.00000 0.00000 -0.00001 -0.00001 1.93708 A31 1.87679 0.00000 0.00000 0.00002 0.00002 1.87681 A32 1.88240 0.00000 0.00000 0.00001 0.00001 1.88241 A33 1.88618 0.00000 0.00000 -0.00001 -0.00001 1.88616 A34 1.93122 0.00000 0.00000 -0.00002 -0.00002 1.93120 A35 1.92385 0.00000 0.00000 -0.00001 -0.00001 1.92384 A36 1.96234 0.00000 0.00000 0.00003 0.00003 1.96236 A37 1.89005 0.00000 0.00001 -0.00004 -0.00003 1.89002 A38 1.87151 0.00000 0.00000 0.00003 0.00003 1.87154 A39 1.88237 0.00000 0.00000 0.00001 0.00001 1.88238 D1 2.89238 0.00000 0.00004 -0.00016 -0.00012 2.89226 D2 -1.35012 0.00000 0.00005 -0.00021 -0.00016 -1.35028 D3 0.81457 0.00000 0.00004 -0.00020 -0.00015 0.81441 D4 -1.20175 0.00000 0.00006 -0.00023 -0.00017 -1.20192 D5 0.83894 0.00000 0.00007 -0.00028 -0.00021 0.83873 D6 3.00363 0.00000 0.00006 -0.00027 -0.00021 3.00342 D7 0.86765 0.00000 0.00006 -0.00021 -0.00015 0.86750 D8 2.90833 0.00000 0.00008 -0.00027 -0.00019 2.90814 D9 -1.21016 0.00000 0.00006 -0.00025 -0.00019 -1.21035 D10 -3.02575 0.00000 0.00001 -0.00059 -0.00058 -3.02633 D11 -0.91052 0.00000 0.00002 -0.00055 -0.00052 -0.91104 D12 1.10346 0.00000 0.00003 -0.00055 -0.00052 1.10294 D13 1.07564 -0.00001 -0.00003 -0.00052 -0.00056 1.07508 D14 -3.09231 0.00000 -0.00002 -0.00048 -0.00050 -3.09281 D15 -1.07834 0.00000 -0.00002 -0.00048 -0.00050 -1.07884 D16 -1.00318 0.00000 0.00000 -0.00054 -0.00054 -1.00372 D17 1.11205 0.00000 0.00001 -0.00050 -0.00049 1.11157 D18 3.12603 0.00000 0.00001 -0.00050 -0.00048 3.12554 D19 2.96584 0.00000 0.00006 0.00020 0.00025 2.96609 D20 -1.22718 0.00000 0.00007 0.00013 0.00020 -1.22698 D21 0.87369 0.00000 0.00006 0.00015 0.00022 0.87390 D22 -1.14709 0.00000 0.00009 0.00013 0.00022 -1.14687 D23 0.94308 0.00000 0.00010 0.00007 0.00017 0.94325 D24 3.04394 0.00000 0.00010 0.00009 0.00019 3.04413 D25 0.91528 0.00000 0.00005 0.00017 0.00022 0.91550 D26 3.00546 0.00000 0.00006 0.00010 0.00016 3.00562 D27 -1.17687 0.00000 0.00005 0.00013 0.00018 -1.17669 D28 1.84092 0.00000 -0.00012 -0.00007 -0.00019 1.84073 D29 -2.42054 0.00000 -0.00011 -0.00008 -0.00019 -2.42073 D30 -0.26722 0.00000 -0.00011 -0.00004 -0.00015 -0.26737 D31 -0.28172 -0.00001 -0.00015 -0.00003 -0.00018 -0.28190 D32 1.74000 0.00000 -0.00014 -0.00004 -0.00018 1.73982 D33 -2.38987 0.00000 -0.00014 0.00000 -0.00014 -2.39000 D34 -2.33948 0.00000 -0.00012 -0.00005 -0.00017 -2.33965 D35 -0.31776 0.00000 -0.00012 -0.00005 -0.00017 -0.31793 D36 1.83557 0.00000 -0.00011 -0.00002 -0.00013 1.83544 D37 -1.82243 0.00000 0.00000 -0.00012 -0.00012 -1.82254 D38 1.28792 0.00000 -0.00001 -0.00007 -0.00008 1.28784 D39 0.27077 0.00000 0.00002 -0.00015 -0.00012 0.27065 D40 -2.90206 0.00000 0.00002 -0.00010 -0.00009 -2.90215 D41 2.29799 0.00000 0.00001 -0.00013 -0.00012 2.29787 D42 -0.87484 0.00000 0.00000 -0.00008 -0.00008 -0.87493 D43 3.03812 0.00000 0.00007 0.00001 0.00008 3.03819 D44 -1.15612 0.00000 0.00007 0.00003 0.00010 -1.15603 D45 0.95218 0.00000 0.00007 0.00001 0.00007 0.95225 D46 0.92921 0.00000 0.00005 0.00000 0.00005 0.92926 D47 3.01815 0.00000 0.00005 0.00002 0.00007 3.01823 D48 -1.15673 0.00000 0.00005 0.00000 0.00005 -1.15668 D49 -1.11059 0.00000 0.00005 -0.00005 0.00000 -1.11059 D50 0.97836 0.00000 0.00005 -0.00003 0.00002 0.97837 D51 3.08666 0.00000 0.00005 -0.00005 -0.00001 3.08665 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.224690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5329 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5302 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5049 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5586 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0535 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0244 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0247 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2738 -DE/DX = 0.0 ! ! R12 R(7,9) 1.2515 -DE/DX = 0.0 ! ! R13 R(11,12) 1.5271 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0974 -DE/DX = 0.0 ! ! R15 R(11,17) 1.0936 -DE/DX = 0.0 ! ! R16 R(12,13) 1.094 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R18 R(12,15) 1.095 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0942 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,11) 110.3105 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.5077 -DE/DX = 0.0 ! ! A3 A(2,1,22) 106.8418 -DE/DX = 0.0 ! ! A4 A(11,1,18) 112.2392 -DE/DX = 0.0 ! ! A5 A(11,1,22) 107.0397 -DE/DX = 0.0 ! ! A6 A(18,1,22) 108.6383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1528 -DE/DX = 0.0 ! ! A8 A(1,2,7) 112.7121 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.2995 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.0157 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.9391 -DE/DX = 0.0 ! ! A12 A(7,2,10) 110.4989 -DE/DX = 0.0 ! ! A13 A(2,3,4) 101.8034 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.413 -DE/DX = 0.0 ! ! A15 A(2,3,6) 114.3581 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.4433 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.8433 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.8216 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.2315 -DE/DX = 0.0 ! ! A20 A(2,7,9) 116.3126 -DE/DX = 0.0 ! ! A21 A(8,7,9) 129.4264 -DE/DX = 0.0 ! ! A22 A(1,11,12) 113.3815 -DE/DX = 0.0 ! ! A23 A(1,11,16) 108.3825 -DE/DX = 0.0 ! ! A24 A(1,11,17) 108.6098 -DE/DX = 0.0 ! ! A25 A(12,11,16) 109.0259 -DE/DX = 0.0 ! ! A26 A(12,11,17) 110.6334 -DE/DX = 0.0 ! ! A27 A(16,11,17) 106.5599 -DE/DX = 0.0 ! ! A28 A(11,12,13) 110.3648 -DE/DX = 0.0 ! ! A29 A(11,12,14) 111.8738 -DE/DX = 0.0 ! ! A30 A(11,12,15) 110.9871 -DE/DX = 0.0 ! ! A31 A(13,12,14) 107.532 -DE/DX = 0.0 ! ! A32 A(13,12,15) 107.8538 -DE/DX = 0.0 ! ! A33 A(14,12,15) 108.0699 -DE/DX = 0.0 ! ! A34 A(1,18,19) 110.6506 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.2284 -DE/DX = 0.0 ! ! A36 A(1,18,21) 112.4336 -DE/DX = 0.0 ! ! A37 A(19,18,20) 108.2921 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.2296 -DE/DX = 0.0 ! ! A39 A(20,18,21) 107.8519 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 165.7211 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -77.3562 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 46.6713 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -68.855 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 48.0676 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) 172.0951 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 49.7126 -DE/DX = 0.0 ! ! D8 D(22,1,2,7) 166.6353 -DE/DX = 0.0 ! ! D9 D(22,1,2,10) -69.3372 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -173.3626 -DE/DX = 0.0 ! ! D11 D(2,1,11,16) -52.1687 -DE/DX = 0.0 ! ! D12 D(2,1,11,17) 63.2236 -DE/DX = 0.0 ! ! D13 D(18,1,11,12) 61.6296 -DE/DX = 0.0 ! ! D14 D(18,1,11,16) -177.1765 -DE/DX = 0.0 ! ! D15 D(18,1,11,17) -61.7842 -DE/DX = 0.0 ! ! D16 D(22,1,11,12) -57.478 -DE/DX = 0.0 ! ! D17 D(22,1,11,16) 63.7159 -DE/DX = 0.0 ! ! D18 D(22,1,11,17) 179.1082 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 169.9299 -DE/DX = 0.0 ! ! D20 D(2,1,18,20) -70.3121 -DE/DX = 0.0 ! ! D21 D(2,1,18,21) 50.0585 -DE/DX = 0.0 ! ! D22 D(11,1,18,19) -65.7234 -DE/DX = 0.0 ! ! D23 D(11,1,18,20) 54.0346 -DE/DX = 0.0 ! ! D24 D(11,1,18,21) 174.4052 -DE/DX = 0.0 ! ! D25 D(22,1,18,19) 52.4419 -DE/DX = 0.0 ! ! D26 D(22,1,18,20) 172.2 -DE/DX = 0.0 ! ! D27 D(22,1,18,21) -67.4294 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 105.4771 -DE/DX = 0.0 ! ! D29 D(1,2,3,5) -138.6869 -DE/DX = 0.0 ! ! D30 D(1,2,3,6) -15.3105 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) -16.1416 -DE/DX = 0.0 ! ! D32 D(7,2,3,5) 99.6944 -DE/DX = 0.0 ! ! D33 D(7,2,3,6) -136.9292 -DE/DX = 0.0 ! ! D34 D(10,2,3,4) -134.0422 -DE/DX = 0.0 ! ! D35 D(10,2,3,5) -18.2062 -DE/DX = 0.0 ! ! D36 D(10,2,3,6) 105.1702 -DE/DX = 0.0 ! ! D37 D(1,2,7,8) -104.4173 -DE/DX = 0.0 ! ! D38 D(1,2,7,9) 73.7926 -DE/DX = 0.0 ! ! D39 D(3,2,7,8) 15.5142 -DE/DX = 0.0 ! ! D40 D(3,2,7,9) -166.2759 -DE/DX = 0.0 ! ! D41 D(10,2,7,8) 131.6653 -DE/DX = 0.0 ! ! D42 D(10,2,7,9) -50.1249 -DE/DX = 0.0 ! ! D43 D(1,11,12,13) 174.0712 -DE/DX = 0.0 ! ! D44 D(1,11,12,14) -66.2409 -DE/DX = 0.0 ! ! D45 D(1,11,12,15) 54.5557 -DE/DX = 0.0 ! ! D46 D(16,11,12,13) 53.2397 -DE/DX = 0.0 ! ! D47 D(16,11,12,14) 172.9275 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) -66.2758 -DE/DX = 0.0 ! ! D49 D(17,11,12,13) -63.6321 -DE/DX = 0.0 ! ! D50 D(17,11,12,14) 56.0557 -DE/DX = 0.0 ! ! D51 D(17,11,12,15) 176.8524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008642 0.027555 -0.008970 2 6 0 -0.043017 -0.139836 1.517141 3 7 0 1.350103 -0.346392 2.047592 4 1 0 1.553267 0.588205 2.489343 5 1 0 1.387802 -1.064677 2.777006 6 1 0 2.042927 -0.588817 1.332623 7 6 0 -0.569968 1.130688 2.250167 8 8 0 0.337685 1.820931 2.817888 9 8 0 -1.800120 1.346656 2.171031 10 1 0 -0.639637 -1.013552 1.789225 11 6 0 -1.419001 -0.116936 -0.592009 12 6 0 -1.445884 -0.123084 -2.118872 13 1 0 -2.456602 -0.332985 -2.480984 14 1 0 -1.140381 0.839922 -2.535320 15 1 0 -0.778887 -0.893472 -2.519773 16 1 0 -1.851633 -1.055451 -0.222806 17 1 0 -2.043565 0.690126 -0.198817 18 6 0 0.653126 1.346521 -0.413920 19 1 0 0.831412 1.373216 -1.491099 20 1 0 0.007316 2.189976 -0.151707 21 1 0 1.618952 1.497686 0.078399 22 1 0 0.592512 -0.805070 -0.407959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535649 0.000000 3 N 2.493084 1.504934 0.000000 4 H 2.999242 2.005828 1.053513 0.000000 5 H 3.302225 2.118923 1.024403 1.685867 0.000000 6 H 2.527592 2.141681 1.024674 1.721380 1.655860 7 C 2.575983 1.558601 2.430941 2.204455 2.988320 8 O 3.365600 2.383587 2.513092 1.762157 3.071018 9 O 3.114775 2.392622 3.578485 3.452793 4.042844 10 H 2.171535 1.092412 2.114455 2.804392 2.255844 11 C 1.532946 2.518406 3.832502 4.338931 4.486270 12 C 2.557350 3.897294 5.022631 5.544049 5.734631 13 H 3.497621 4.674153 5.916011 6.452271 6.554486 14 H 2.884999 4.311215 5.349105 5.706692 6.183851 15 H 2.783110 4.172067 5.068798 5.720625 5.725357 16 H 2.148312 2.671490 3.988557 4.653032 4.415077 17 H 2.148477 2.763248 4.199726 4.491524 4.869203 18 C 1.530226 2.534338 3.067698 3.132768 4.066403 19 H 2.170991 3.479003 3.968428 4.120829 4.946677 20 H 2.167185 2.866289 3.615681 3.454096 4.590846 21 H 2.194990 2.741095 2.711203 2.577619 3.728487 22 H 1.101745 2.133646 2.610375 3.355387 3.293005 6 7 8 9 10 6 H 0.000000 7 C 3.259725 0.000000 8 O 3.304656 1.273804 0.000000 9 O 4.383834 1.251471 2.283325 0.000000 10 H 2.754094 2.194331 3.169795 2.657645 0.000000 11 C 3.988963 3.217978 4.297519 3.149879 2.661128 12 C 4.929658 4.629003 5.597491 4.548503 4.088544 13 H 5.903797 5.299577 6.365960 4.989329 4.690333 14 H 5.209197 4.828126 5.639494 4.779307 4.731575 15 H 4.785019 5.185865 6.091415 5.297615 4.312919 16 H 4.219563 3.540828 4.723612 3.391641 2.349247 17 H 4.547573 2.891903 4.006193 2.471128 2.970832 18 C 2.954233 2.939371 3.281638 3.563760 3.477791 19 H 3.645648 4.002468 4.360227 4.509641 4.315226 20 H 3.750818 2.687815 3.010620 3.061557 3.801100 21 H 2.471099 3.105259 3.041534 4.011480 3.786088 22 H 2.275983 3.487714 4.167362 4.123809 2.527701 11 12 13 14 15 11 C 0.000000 12 C 1.527112 0.000000 13 H 2.165993 1.093954 0.000000 14 H 2.183957 1.092768 1.763832 0.000000 15 H 2.174633 1.095037 1.769288 1.770755 0.000000 16 H 1.097402 2.151512 2.446899 3.073441 2.540291 17 H 1.093631 2.169134 2.534886 2.509468 3.081238 18 C 2.543055 3.077733 4.094375 2.823765 3.391584 19 H 2.844868 2.796263 3.834323 2.294072 2.964643 20 H 2.747742 3.366269 4.226317 2.970095 3.966548 21 H 3.505083 4.104645 5.148975 3.857214 4.268227 22 H 2.133913 2.747250 3.717176 3.199153 2.519585 16 17 18 19 20 16 H 0.000000 17 H 1.756260 0.000000 18 C 3.475602 2.783750 0.000000 19 H 3.834804 3.225228 1.092159 0.000000 20 H 3.740795 2.541237 1.094185 1.772060 0.000000 21 H 4.319050 3.760722 1.094554 1.760408 1.769063 22 H 2.463903 3.037804 2.152453 2.444421 3.062420 21 22 21 H 0.000000 22 H 2.567646 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753509 0.600471 -0.113190 2 6 0 0.615466 0.302884 -0.742131 3 7 0 1.497613 1.519638 -0.663689 4 1 0 2.165916 1.252069 0.105510 5 1 0 2.035214 1.668361 -1.522914 6 1 0 0.999771 2.389552 -0.450714 7 6 0 1.396806 -0.811958 0.016730 8 8 0 2.350042 -0.380341 0.743108 9 8 0 0.985723 -1.983343 -0.141534 10 1 0 0.499153 0.038978 -1.795786 11 6 0 -1.763227 -0.487167 -0.497166 12 6 0 -3.188279 -0.178652 -0.043168 13 1 0 -3.882488 -0.929783 -0.431254 14 1 0 -3.277725 -0.179262 1.045933 15 1 0 -3.513496 0.800471 -0.410127 16 1 0 -1.752025 -0.599984 -1.588696 17 1 0 -1.424274 -1.440372 -0.081787 18 6 0 -0.646917 0.782727 1.402400 19 1 0 -1.584377 1.166031 1.811128 20 1 0 -0.428380 -0.175062 1.884191 21 1 0 0.141729 1.487599 1.683900 22 1 0 -1.110471 1.543575 -0.557008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4128142 1.0985558 0.9489958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.50857 -20.50017 -15.67696 -11.34677 -11.29016 Alpha occ. eigenvalues -- -11.24689 -11.22031 -11.22000 -11.21315 -1.37655 Alpha occ. eigenvalues -- -1.29963 -1.26734 -1.10274 -0.99931 -0.95363 Alpha occ. eigenvalues -- -0.87146 -0.80337 -0.76492 -0.73771 -0.71617 Alpha occ. eigenvalues -- -0.66148 -0.64139 -0.61899 -0.59655 -0.58548 Alpha occ. eigenvalues -- -0.57795 -0.54641 -0.53631 -0.51866 -0.51071 Alpha occ. eigenvalues -- -0.48287 -0.46679 -0.46441 -0.41797 -0.39780 Alpha occ. eigenvalues -- -0.39541 Alpha virt. eigenvalues -- 0.19123 0.20857 0.23787 0.24937 0.27287 Alpha virt. eigenvalues -- 0.28776 0.28993 0.30919 0.31604 0.32190 Alpha virt. eigenvalues -- 0.32725 0.33777 0.36892 0.37173 0.38109 Alpha virt. eigenvalues -- 0.39796 0.43324 0.44478 0.45960 0.49938 Alpha virt. eigenvalues -- 0.53286 0.59876 0.69940 0.70708 0.73405 Alpha virt. eigenvalues -- 0.74540 0.75960 0.82476 0.83539 0.84922 Alpha virt. eigenvalues -- 0.86544 0.88070 0.91509 0.93751 0.94159 Alpha virt. eigenvalues -- 0.95694 0.98293 1.01243 1.02367 1.07010 Alpha virt. eigenvalues -- 1.07695 1.09380 1.10865 1.11538 1.13524 Alpha virt. eigenvalues -- 1.13664 1.15638 1.15991 1.16734 1.18259 Alpha virt. eigenvalues -- 1.19205 1.19915 1.22185 1.22919 1.24601 Alpha virt. eigenvalues -- 1.25630 1.25945 1.28856 1.34014 1.35471 Alpha virt. eigenvalues -- 1.37289 1.40815 1.46684 1.52572 1.55104 Alpha virt. eigenvalues -- 1.60054 1.61814 1.71099 1.72011 1.78913 Alpha virt. eigenvalues -- 1.83446 1.84804 1.88647 1.89860 1.99448 Alpha virt. eigenvalues -- 2.00336 2.08582 2.10211 2.10435 2.12115 Alpha virt. eigenvalues -- 2.15007 2.16245 2.17947 2.20869 2.23261 Alpha virt. eigenvalues -- 2.27165 2.27651 2.28364 2.31076 2.33469 Alpha virt. eigenvalues -- 2.37926 2.39483 2.41140 2.47884 2.49916 Alpha virt. eigenvalues -- 2.52337 2.54353 2.62656 2.65160 2.65905 Alpha virt. eigenvalues -- 2.67426 2.70230 2.73637 2.76590 2.79204 Alpha virt. eigenvalues -- 2.87111 2.91729 2.96596 3.03295 3.06879 Alpha virt. eigenvalues -- 3.13410 3.14868 3.22266 3.30460 3.36160 Alpha virt. eigenvalues -- 3.51990 4.20451 4.39708 4.57113 4.66902 Alpha virt. eigenvalues -- 4.74784 4.78316 4.86031 4.95638 5.10747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125974 0.331540 -0.049535 0.001676 0.002246 -0.000506 2 C 0.331540 5.424424 0.108890 -0.035558 -0.015036 -0.020519 3 N -0.049535 0.108890 7.105130 0.241365 0.305769 0.302960 4 H 0.001676 -0.035558 0.241365 0.241587 -0.004410 -0.005354 5 H 0.002246 -0.015036 0.305769 -0.004410 0.254623 -0.009737 6 H -0.000506 -0.020519 0.302960 -0.005354 -0.009737 0.261813 7 C -0.028686 0.320830 -0.043487 -0.009295 0.000050 0.002712 8 O -0.004425 -0.116955 -0.044754 0.071827 0.000872 0.000155 9 O 0.004613 -0.109666 0.001874 0.001427 -0.000004 -0.000044 10 H -0.034011 0.399731 -0.033466 0.002401 -0.002301 0.000507 11 C 0.351839 -0.055147 0.003630 -0.000091 -0.000062 0.000039 12 C -0.055055 0.004588 -0.000052 0.000001 0.000001 -0.000014 13 H 0.004524 -0.000075 0.000001 0.000000 0.000000 0.000000 14 H -0.004577 -0.000098 0.000001 0.000000 0.000000 0.000000 15 H -0.003668 -0.000092 -0.000003 0.000000 0.000000 -0.000001 16 H -0.046620 -0.004737 0.000034 -0.000005 -0.000002 0.000005 17 H -0.036731 -0.005177 -0.000047 -0.000003 -0.000001 0.000011 18 C 0.319370 -0.058938 -0.001906 0.000451 0.000044 0.000373 19 H -0.032249 0.004821 -0.000153 0.000018 0.000002 -0.000149 20 H -0.035412 -0.005357 0.000183 -0.000025 -0.000007 0.000046 21 H -0.037952 -0.003704 -0.000547 -0.000097 0.000084 0.000797 22 H 0.412962 -0.050745 -0.005351 -0.000084 -0.000113 0.003776 7 8 9 10 11 12 1 C -0.028686 -0.004425 0.004613 -0.034011 0.351839 -0.055055 2 C 0.320830 -0.116955 -0.109666 0.399731 -0.055147 0.004588 3 N -0.043487 -0.044754 0.001874 -0.033466 0.003630 -0.000052 4 H -0.009295 0.071827 0.001427 0.002401 -0.000091 0.000001 5 H 0.000050 0.000872 -0.000004 -0.002301 -0.000062 0.000001 6 H 0.002712 0.000155 -0.000044 0.000507 0.000039 -0.000014 7 C 4.019722 0.440993 0.516227 -0.023766 -0.002455 0.000016 8 O 0.440993 8.518197 -0.071176 0.002075 0.000221 0.000000 9 O 0.516227 -0.071176 8.400737 0.003050 -0.004558 0.000214 10 H -0.023766 0.002075 0.003050 0.437419 -0.001929 0.000048 11 C -0.002455 0.000221 -0.004558 -0.001929 5.104179 0.325371 12 C 0.000016 0.000000 0.000214 0.000048 0.325371 5.122194 13 H 0.000001 0.000000 0.000000 -0.000007 -0.036448 0.396200 14 H 0.000000 0.000000 0.000001 -0.000001 -0.034920 0.392847 15 H -0.000003 0.000000 -0.000002 0.000010 -0.039396 0.389952 16 H -0.000148 -0.000005 0.000062 0.002557 0.405484 -0.039715 17 H 0.002659 -0.000048 0.009303 0.000130 0.391365 -0.034947 18 C -0.011262 0.006044 -0.002499 0.004129 -0.054755 -0.003238 19 H 0.000162 0.000093 -0.000022 -0.000046 -0.003676 -0.000236 20 H 0.005854 -0.001569 0.001139 -0.000136 -0.003764 -0.000205 21 H -0.001414 0.000967 0.000008 0.000009 0.004041 0.000019 22 H 0.003344 -0.000171 -0.000107 -0.002400 -0.038337 -0.004251 13 14 15 16 17 18 1 C 0.004524 -0.004577 -0.003668 -0.046620 -0.036731 0.319370 2 C -0.000075 -0.000098 -0.000092 -0.004737 -0.005177 -0.058938 3 N 0.000001 0.000001 -0.000003 0.000034 -0.000047 -0.001906 4 H 0.000000 0.000000 0.000000 -0.000005 -0.000003 0.000451 5 H 0.000000 0.000000 0.000000 -0.000002 -0.000001 0.000044 6 H 0.000000 0.000000 -0.000001 0.000005 0.000011 0.000373 7 C 0.000001 0.000000 -0.000003 -0.000148 0.002659 -0.011262 8 O 0.000000 0.000000 0.000000 -0.000005 -0.000048 0.006044 9 O 0.000000 0.000001 -0.000002 0.000062 0.009303 -0.002499 10 H -0.000007 -0.000001 0.000010 0.002557 0.000130 0.004129 11 C -0.036448 -0.034920 -0.039396 0.405484 0.391365 -0.054755 12 C 0.396200 0.392847 0.389952 -0.039715 -0.034947 -0.003238 13 H 0.526486 -0.027068 -0.026781 -0.003650 -0.001968 -0.000008 14 H -0.027068 0.534496 -0.028592 0.003804 -0.002676 0.000531 15 H -0.026781 -0.028592 0.543048 -0.001980 0.003591 -0.000027 16 H -0.003650 0.003804 -0.001980 0.544647 -0.026041 0.004522 17 H -0.001968 -0.002676 0.003591 -0.026041 0.505156 -0.004296 18 C -0.000008 0.000531 -0.000027 0.004522 -0.004296 5.179093 19 H 0.000042 -0.001345 0.000325 -0.000088 0.000024 0.394066 20 H -0.000030 0.000274 0.000054 0.000003 0.003287 0.387104 21 H 0.000001 0.000050 -0.000034 -0.000085 -0.000106 0.394549 22 H -0.000062 0.000232 0.003088 -0.001907 0.004254 -0.045168 19 20 21 22 1 C -0.032249 -0.035412 -0.037952 0.412962 2 C 0.004821 -0.005357 -0.003704 -0.050745 3 N -0.000153 0.000183 -0.000547 -0.005351 4 H 0.000018 -0.000025 -0.000097 -0.000084 5 H 0.000002 -0.000007 0.000084 -0.000113 6 H -0.000149 0.000046 0.000797 0.003776 7 C 0.000162 0.005854 -0.001414 0.003344 8 O 0.000093 -0.001569 0.000967 -0.000171 9 O -0.000022 0.001139 0.000008 -0.000107 10 H -0.000046 -0.000136 0.000009 -0.002400 11 C -0.003676 -0.003764 0.004041 -0.038337 12 C -0.000236 -0.000205 0.000019 -0.004251 13 H 0.000042 -0.000030 0.000001 -0.000062 14 H -0.001345 0.000274 0.000050 0.000232 15 H 0.000325 0.000054 -0.000034 0.003088 16 H -0.000088 0.000003 -0.000085 -0.001907 17 H 0.000024 0.003287 -0.000106 0.004254 18 C 0.394066 0.387104 0.394549 -0.045168 19 H 0.505129 -0.025129 -0.024947 -0.003548 20 H -0.025129 0.517437 -0.026454 0.004200 21 H -0.024947 -0.026454 0.527135 -0.001566 22 H -0.003548 0.004200 -0.001566 0.534015 Mulliken charges: 1 1 C -0.185317 2 C -0.113019 3 N -0.890535 4 H 0.494170 5 H 0.467982 6 H 0.463130 7 C 0.807945 8 O -0.802341 9 O -0.750577 10 H 0.245997 11 C -0.310632 12 C -0.493739 13 H 0.168842 14 H 0.167043 15 H 0.160510 16 H 0.163865 17 H 0.192261 18 C -0.508181 19 H 0.186906 20 H 0.178505 21 H 0.169247 22 H 0.187939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002622 2 C 0.132978 3 N 0.534747 7 C 0.807945 8 O -0.802341 9 O -0.750577 11 C 0.045494 12 C 0.002657 18 C 0.026477 Electronic spatial extent (au): = 1375.1017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2385 Y= 11.5597 Z= -4.7451 Tot= 12.6946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8350 YY= -56.6908 ZZ= -53.2239 XY= 15.6058 XZ= -10.0918 YZ= -3.9871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5851 YY= 0.5592 ZZ= 4.0260 XY= 15.6058 XZ= -10.0918 YZ= -3.9871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4231 YYY= 53.9765 ZZZ= -13.3532 XYY= 8.1202 XXY= 27.3436 XXZ= -23.9412 XZZ= 7.9205 YZZ= 7.6733 YYZ= -7.0068 XYZ= -5.3989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.9142 YYYY= -398.9132 ZZZZ= -243.3064 XXXY= 61.5415 XXXZ= -53.1710 YYYX= 62.5447 YYYZ= -25.6343 ZZZX= -21.6470 ZZZY= -14.9590 XXYY= -235.4272 XXZZ= -221.3234 YYZZ= -100.3173 XXYZ= -7.8618 YYXZ= -11.9135 ZZXY= 16.3286 N-N= 4.956211970544D+02 E-N=-2.020165054052D+03 KE= 4.379137266014D+02 B after Tr= -0.061445 -0.022196 0.082982 Rot= 0.999435 -0.009231 0.025284 0.020121 Ang= -3.85 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 O,7,B7,2,A6,1,D5,0 O,7,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 C,1,B10,2,A9,3,D8,0 C,11,B11,1,A10,2,D9,0 H,12,B12,11,A11,1,D10,0 H,12,B13,11,A12,1,D11,0 H,12,B14,11,A13,1,D12,0 H,11,B15,1,A14,2,D13,0 H,11,B16,1,A15,2,D14,0 C,1,B17,2,A16,3,D15,0 H,18,B18,1,A17,2,D16,0 H,18,B19,1,A18,2,D17,0 H,18,B20,1,A19,2,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.53564852 B2=1.50493414 B3=1.05351315 B4=1.02440263 B5=1.02467355 B6=1.55860053 B7=1.27380439 B8=1.25147064 B9=1.09241189 B10=1.53294608 B11=1.52711206 B12=1.09395443 B13=1.09276771 B14=1.09503677 B15=1.09740243 B16=1.09363065 B17=1.53022634 B18=1.09215945 B19=1.09418511 B20=1.0945544 B21=1.10174509 A1=110.15275676 A2=101.80338555 A3=112.41300622 A4=114.35808728 A5=112.71210486 A6=114.23146471 A7=116.31257939 A8=110.2994912 A9=110.31048604 A10=113.38153938 A11=110.36476324 A12=111.87383202 A13=110.98708711 A14=108.38245639 A15=108.60983994 A16=111.50768609 A17=110.65062717 A18=110.22840745 A19=112.43362177 A20=106.84180152 D1=105.47705788 D2=-138.68693446 D3=-15.31053798 D4=116.92265495 D5=-104.41727995 D6=73.79256964 D7=-119.04985879 D8=165.72113404 D9=-173.36263184 D10=174.07124068 D11=-66.24093152 D12=54.55574451 D13=-52.1687223 D14=63.22359876 D15=-68.85500577 D16=169.9298906 D17=-70.31206674 D18=50.05850653 D19=49.71264506 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-31G(d)\C6H13N1O2\ZDANOVSKAIA\21-Ma r-2019\0\\#N MP2/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conne ctivity\\Isoleucine Zwitterion\\0,1\C,-0.027534267,0.0247406966,-0.014 1009058\C,-0.0619096719,-0.1426504774,1.5120101372\N,1.3312105736,-0.3 492057975,2.0424605687\H,1.5343748943,0.5853904155,2.4842117851\H,1.36 89102155,-1.0674916422,2.7718746629\H,2.024035161,-0.591631288,1.32749 2138\C,-0.5888605279,1.127873743,2.2450357928\O,0.3187929419,1.8181168 301,2.8127569217\O,-1.8190126289,1.3438414942,2.1658997615\H,-0.658529 0367,-1.0163663403,1.7840940666\C,-1.4378931108,-0.1197499412,-0.59713 95593\C,-1.4647761195,-0.1258978138,-2.1240026009\H,-2.4754946611,-0.3 357993537,-2.4861153949\H,-1.1592728482,0.8371076365,-2.5404513102\H,- 0.7977789374,-0.8962863095,-2.5249039035\H,-1.8705256601,-1.0582651558 ,-0.2279372186\H,-2.0624572722,0.6873112542,-0.2039477133\C,0.63423344 96,1.3437067551,-0.4190511108\H,0.812519289,1.3704021558,-1.4962297266 \H,-0.0115758311,2.1871615014,-0.1568383952\H,1.6000597329,1.494871756 4,0.0732679666\H,0.573619641,-0.8078840452,-0.4130899667\\Version=EM64 L-G09RevD.01\State=1-A\HF=-438.9634476\MP2=-440.2781217\RMSD=3.945e-09 \RMSF=1.037e-05\Dipole=3.1063242,-3.3330433,-1.0868403\PG=C01 [X(C6H13 N1O2)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 1 hours 58 minutes 58.9 seconds. File lengths (MBytes): RWF= 1547 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:30:54 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,72=1,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=1,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" --------------------- Isoleucine Zwitterion --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0086419892,0.027554965,-0.0089699692 C,0,-0.0430173941,-0.139836209,1.5171410738 N,0,1.3501028514,-0.3463915291,2.0475915053 H,0,1.5532671721,0.5882046839,2.4893427217 H,0,1.3878024933,-1.0646773737,2.7770055995 H,0,2.0429274388,-0.5888170195,1.3326230746 C,0,-0.5699682501,1.1306880114,2.2501667294 O,0,0.3376852197,1.8209310985,2.8178878583 O,0,-1.8001203511,1.3466557626,2.171030698 H,0,-0.6396367589,-1.0135520719,1.7892250032 C,0,-1.419000833,-0.1169356728,-0.5920086227 C,0,-1.4458838418,-0.1230835454,-2.1188716643 H,0,-2.4566023834,-0.3329850853,-2.4809844584 H,0,-1.1403805704,0.8399219049,-2.5353203736 H,0,-0.7788866596,-0.893472041,-2.519772967 H,0,-1.8516333823,-1.0554508874,-0.222806282 H,0,-2.0435649944,0.6901255226,-0.1988167767 C,0,0.6531257274,1.3465210235,-0.4139201742 H,0,0.8314115668,1.3732164242,-1.49109879 H,0,0.0073164467,2.1899757698,-0.1517074587 H,0,1.6189520107,1.4976860248,0.0783989032 H,0,0.5925119188,-0.8050697768,-0.4079590301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.5329 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5302 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1017 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5049 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5586 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0924 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0535 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0244 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0247 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.2738 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.2515 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.5271 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.094 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0928 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.095 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0922 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0942 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 110.3105 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.5077 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 106.8418 calculate D2E/DX2 analytically ! ! A4 A(11,1,18) 112.2392 calculate D2E/DX2 analytically ! ! A5 A(11,1,22) 107.0397 calculate D2E/DX2 analytically ! ! A6 A(18,1,22) 108.6383 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.1528 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 112.7121 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 110.2995 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 105.0157 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 107.9391 calculate D2E/DX2 analytically ! ! A12 A(7,2,10) 110.4989 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 101.8034 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.413 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 114.3581 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 108.4433 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 111.8433 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.8216 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 114.2315 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 116.3126 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 129.4264 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 113.3815 calculate D2E/DX2 analytically ! ! A23 A(1,11,16) 108.3825 calculate D2E/DX2 analytically ! ! A24 A(1,11,17) 108.6098 calculate D2E/DX2 analytically ! ! A25 A(12,11,16) 109.0259 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 110.6334 calculate D2E/DX2 analytically ! ! A27 A(16,11,17) 106.5599 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 110.3648 calculate D2E/DX2 analytically ! ! A29 A(11,12,14) 111.8738 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 110.9871 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 107.532 calculate D2E/DX2 analytically ! ! A32 A(13,12,15) 107.8538 calculate D2E/DX2 analytically ! ! A33 A(14,12,15) 108.0699 calculate D2E/DX2 analytically ! ! A34 A(1,18,19) 110.6506 calculate D2E/DX2 analytically ! ! A35 A(1,18,20) 110.2284 calculate D2E/DX2 analytically ! ! A36 A(1,18,21) 112.4336 calculate D2E/DX2 analytically ! ! A37 A(19,18,20) 108.2921 calculate D2E/DX2 analytically ! ! A38 A(19,18,21) 107.2296 calculate D2E/DX2 analytically ! ! A39 A(20,18,21) 107.8519 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) 165.7211 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) -77.3562 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 46.6713 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -68.855 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,7) 48.0676 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) 172.0951 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 49.7126 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,7) 166.6353 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,10) -69.3372 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -173.3626 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,16) -52.1687 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,17) 63.2236 calculate D2E/DX2 analytically ! ! D13 D(18,1,11,12) 61.6296 calculate D2E/DX2 analytically ! ! D14 D(18,1,11,16) -177.1765 calculate D2E/DX2 analytically ! ! D15 D(18,1,11,17) -61.7842 calculate D2E/DX2 analytically ! ! D16 D(22,1,11,12) -57.478 calculate D2E/DX2 analytically ! ! D17 D(22,1,11,16) 63.7159 calculate D2E/DX2 analytically ! ! D18 D(22,1,11,17) 179.1082 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,19) 169.9299 calculate D2E/DX2 analytically ! ! D20 D(2,1,18,20) -70.3121 calculate D2E/DX2 analytically ! ! D21 D(2,1,18,21) 50.0585 calculate D2E/DX2 analytically ! ! D22 D(11,1,18,19) -65.7234 calculate D2E/DX2 analytically ! ! D23 D(11,1,18,20) 54.0346 calculate D2E/DX2 analytically ! ! D24 D(11,1,18,21) 174.4052 calculate D2E/DX2 analytically ! ! D25 D(22,1,18,19) 52.4419 calculate D2E/DX2 analytically ! ! D26 D(22,1,18,20) 172.2 calculate D2E/DX2 analytically ! ! D27 D(22,1,18,21) -67.4294 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 105.4771 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,5) -138.6869 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,6) -15.3105 calculate D2E/DX2 analytically ! ! D31 D(7,2,3,4) -16.1416 calculate D2E/DX2 analytically ! ! D32 D(7,2,3,5) 99.6944 calculate D2E/DX2 analytically ! ! D33 D(7,2,3,6) -136.9292 calculate D2E/DX2 analytically ! ! D34 D(10,2,3,4) -134.0422 calculate D2E/DX2 analytically ! ! D35 D(10,2,3,5) -18.2062 calculate D2E/DX2 analytically ! ! D36 D(10,2,3,6) 105.1702 calculate D2E/DX2 analytically ! ! D37 D(1,2,7,8) -104.4173 calculate D2E/DX2 analytically ! ! D38 D(1,2,7,9) 73.7926 calculate D2E/DX2 analytically ! ! D39 D(3,2,7,8) 15.5142 calculate D2E/DX2 analytically ! ! D40 D(3,2,7,9) -166.2759 calculate D2E/DX2 analytically ! ! D41 D(10,2,7,8) 131.6653 calculate D2E/DX2 analytically ! ! D42 D(10,2,7,9) -50.1249 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,13) 174.0712 calculate D2E/DX2 analytically ! ! D44 D(1,11,12,14) -66.2409 calculate D2E/DX2 analytically ! ! D45 D(1,11,12,15) 54.5557 calculate D2E/DX2 analytically ! ! D46 D(16,11,12,13) 53.2397 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,14) 172.9275 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,15) -66.2758 calculate D2E/DX2 analytically ! ! D49 D(17,11,12,13) -63.6321 calculate D2E/DX2 analytically ! ! D50 D(17,11,12,14) 56.0557 calculate D2E/DX2 analytically ! ! D51 D(17,11,12,15) 176.8524 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 -0.008642 0.027555 -0.008970 2 6 0 -0.043017 -0.139836 1.517141 3 7 0 1.350103 -0.346392 2.047592 4 1 0 1.553267 0.588205 2.489343 5 1 0 1.387802 -1.064677 2.777006 6 1 0 2.042927 -0.588817 1.332623 7 6 0 -0.569968 1.130688 2.250167 8 8 0 0.337685 1.820931 2.817888 9 8 0 -1.800120 1.346656 2.171031 10 1 0 -0.639637 -1.013552 1.789225 11 6 0 -1.419001 -0.116936 -0.592009 12 6 0 -1.445884 -0.123084 -2.118872 13 1 0 -2.456602 -0.332985 -2.480984 14 1 0 -1.140381 0.839922 -2.535320 15 1 0 -0.778887 -0.893472 -2.519773 16 1 0 -1.851633 -1.055451 -0.222806 17 1 0 -2.043565 0.690126 -0.198817 18 6 0 0.653126 1.346521 -0.413920 19 1 0 0.831412 1.373216 -1.491099 20 1 0 0.007316 2.189976 -0.151707 21 1 0 1.618952 1.497686 0.078399 22 1 0 0.592512 -0.805070 -0.407959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535649 0.000000 3 N 2.493084 1.504934 0.000000 4 H 2.999242 2.005828 1.053513 0.000000 5 H 3.302225 2.118923 1.024403 1.685867 0.000000 6 H 2.527592 2.141681 1.024674 1.721380 1.655860 7 C 2.575983 1.558601 2.430941 2.204455 2.988320 8 O 3.365600 2.383587 2.513092 1.762157 3.071018 9 O 3.114775 2.392622 3.578485 3.452793 4.042844 10 H 2.171535 1.092412 2.114455 2.804392 2.255844 11 C 1.532946 2.518406 3.832502 4.338931 4.486270 12 C 2.557350 3.897294 5.022631 5.544049 5.734631 13 H 3.497621 4.674153 5.916011 6.452271 6.554486 14 H 2.884999 4.311215 5.349105 5.706692 6.183851 15 H 2.783110 4.172067 5.068798 5.720625 5.725357 16 H 2.148312 2.671490 3.988557 4.653032 4.415077 17 H 2.148477 2.763248 4.199726 4.491524 4.869203 18 C 1.530226 2.534338 3.067698 3.132768 4.066403 19 H 2.170991 3.479003 3.968428 4.120829 4.946677 20 H 2.167185 2.866289 3.615681 3.454096 4.590846 21 H 2.194990 2.741095 2.711203 2.577619 3.728487 22 H 1.101745 2.133646 2.610375 3.355387 3.293005 6 7 8 9 10 6 H 0.000000 7 C 3.259725 0.000000 8 O 3.304656 1.273804 0.000000 9 O 4.383834 1.251471 2.283325 0.000000 10 H 2.754094 2.194331 3.169795 2.657645 0.000000 11 C 3.988963 3.217978 4.297519 3.149879 2.661128 12 C 4.929658 4.629003 5.597491 4.548503 4.088544 13 H 5.903797 5.299577 6.365960 4.989329 4.690333 14 H 5.209197 4.828126 5.639494 4.779307 4.731575 15 H 4.785019 5.185865 6.091415 5.297615 4.312919 16 H 4.219563 3.540828 4.723612 3.391641 2.349247 17 H 4.547573 2.891903 4.006193 2.471128 2.970832 18 C 2.954233 2.939371 3.281638 3.563760 3.477791 19 H 3.645648 4.002468 4.360227 4.509641 4.315226 20 H 3.750818 2.687815 3.010620 3.061557 3.801100 21 H 2.471099 3.105259 3.041534 4.011480 3.786088 22 H 2.275983 3.487714 4.167362 4.123809 2.527701 11 12 13 14 15 11 C 0.000000 12 C 1.527112 0.000000 13 H 2.165993 1.093954 0.000000 14 H 2.183957 1.092768 1.763832 0.000000 15 H 2.174633 1.095037 1.769288 1.770755 0.000000 16 H 1.097402 2.151512 2.446899 3.073441 2.540291 17 H 1.093631 2.169134 2.534886 2.509468 3.081238 18 C 2.543055 3.077733 4.094375 2.823765 3.391584 19 H 2.844868 2.796263 3.834323 2.294072 2.964643 20 H 2.747742 3.366269 4.226317 2.970095 3.966548 21 H 3.505083 4.104645 5.148975 3.857214 4.268227 22 H 2.133913 2.747250 3.717176 3.199153 2.519585 16 17 18 19 20 16 H 0.000000 17 H 1.756260 0.000000 18 C 3.475602 2.783750 0.000000 19 H 3.834804 3.225228 1.092159 0.000000 20 H 3.740795 2.541237 1.094185 1.772060 0.000000 21 H 4.319050 3.760722 1.094554 1.760408 1.769063 22 H 2.463903 3.037804 2.152453 2.444421 3.062420 21 22 21 H 0.000000 22 H 2.567646 0.000000 Stoichiometry C6H13NO2 Framework group C1[X(C6H13NO2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753509 0.600471 -0.113190 2 6 0 0.615466 0.302884 -0.742131 3 7 0 1.497613 1.519638 -0.663689 4 1 0 2.165916 1.252069 0.105510 5 1 0 2.035214 1.668361 -1.522914 6 1 0 0.999771 2.389552 -0.450714 7 6 0 1.396806 -0.811958 0.016730 8 8 0 2.350042 -0.380341 0.743108 9 8 0 0.985723 -1.983343 -0.141534 10 1 0 0.499153 0.038978 -1.795786 11 6 0 -1.763227 -0.487167 -0.497166 12 6 0 -3.188279 -0.178652 -0.043168 13 1 0 -3.882488 -0.929783 -0.431254 14 1 0 -3.277725 -0.179262 1.045933 15 1 0 -3.513496 0.800471 -0.410127 16 1 0 -1.752025 -0.599984 -1.588696 17 1 0 -1.424274 -1.440372 -0.081787 18 6 0 -0.646917 0.782727 1.402400 19 1 0 -1.584377 1.166031 1.811128 20 1 0 -0.428380 -0.175062 1.884191 21 1 0 0.141729 1.487599 1.683900 22 1 0 -1.110471 1.543575 -0.557008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4128142 1.0985558 0.9489958 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 161 symmetry adapted basis functions of A symmetry. 161 basis functions, 304 primitive gaussians, 161 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 495.6211970544 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 161 RedAO= T EigKep= 2.33D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350793/Gau-27340.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1417 160. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-11 for 1351 1314. Error on total polarization charges = 0.00604 SCF Done: E(RHF) = -438.963447585 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0024 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 161 NBasis= 161 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 152 NOA= 27 NOB= 27 NVA= 125 NVB= 125 Disk-based method using ON**2 memory for 27 occupieds at a time. Permanent disk used for amplitudes= 25132500 words. Estimated scratch disk usage= 217089616 words. Actual scratch disk usage= 198325840 words. GetIJB would need an additional 114156719 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 10 to 36 NPSUse= 2 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5400423560D-01 E2= -0.1697646965D+00 alpha-beta T2 = 0.3051968930D+00 E2= -0.9751446738D+00 beta-beta T2 = 0.5400423560D-01 E2= -0.1697646965D+00 ANorm= 0.1188783144D+01 E2 = -0.1314674067D+01 EUMP2 = -0.44027812165127D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 11 ShMem 1 Linda. G2DrvN: will do 12 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 69. 66 vectors produced by pass 0 Test12= 6.52D-15 1.45D-09 XBig12= 1.80D+01 7.45D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.52D-15 1.45D-09 XBig12= 5.93D-01 1.87D-01. 66 vectors produced by pass 2 Test12= 6.52D-15 1.45D-09 XBig12= 1.53D-02 2.51D-02. 66 vectors produced by pass 3 Test12= 6.52D-15 1.45D-09 XBig12= 1.67D-04 2.31D-03. 66 vectors produced by pass 4 Test12= 6.52D-15 1.45D-09 XBig12= 1.53D-06 1.48D-04. 66 vectors produced by pass 5 Test12= 6.52D-15 1.45D-09 XBig12= 9.07D-09 8.64D-06. 42 vectors produced by pass 6 Test12= 6.52D-15 1.45D-09 XBig12= 4.12D-11 5.15D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 1.45D-09 XBig12= 1.86D-13 4.23D-08. 2 vectors produced by pass 8 Test12= 6.52D-15 1.45D-09 XBig12= 1.03D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 446 with 69 vectors. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 40500000 In DefCFB: NBatch= 1 ICI= 36 ICA=125 LFMax= 16 Large arrays: LIAPS= 466578000 LIARS= 76072500 words. Semi-Direct transformation. ModeAB= 4 MOrb= 36 LenV= 32811959 LASXX= 63041265 LTotXX= 63041265 LenRXX= 127414071 LTotAB= 64372806 MaxLAS= 73858428 LenRXY= 0 NonZer= 190455336 LenScr= 289536000 LnRSAI= 73858428 LnScr1= 113099776 LExtra= 0 Total= 603908275 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 4532524 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 36. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5400423560D-01 E2= -0.1697646965D+00 alpha-beta T2 = 0.3051968930D+00 E2= -0.9751446738D+00 beta-beta T2 = 0.5400423560D-01 E2= -0.1697646965D+00 ANorm= 0.1681193245D+01 E2 = -0.1314674067D+01 EUMP2 = -0.44027812165127D+03 IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.70D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-03 Max=1.61D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=7.70D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.62D-04 Max=1.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.18D-05 Max=4.92D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.78D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.03D-06 Max=4.82D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.97D-07 Max=1.25D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.72D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.52D-07 Max=2.94D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-08 Max=8.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.43D-08 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.08D-09 Max=5.24D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-09 Max=1.70D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-10 Max=6.19D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.02D-10 Max=1.87D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.34D-11 Max=3.03D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=F DoGrad=F DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 138652312 words for in-memory AO integral storage. DD1Dir will call FoFJK 37 times, MxPair= 36 NAB= 666 NAA= 0 NBB= 0 NumPrc= 11. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 36 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 36 NMatS0= 0 NMatT0= 18 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff turned off since only 6.14% of shell-pairs survive. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. G2PCM: DoFxE=F DoFxN=F DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.50857 -20.50017 -15.67696 -11.34677 -11.29016 Alpha occ. eigenvalues -- -11.24689 -11.22031 -11.22000 -11.21315 -1.37655 Alpha occ. eigenvalues -- -1.29963 -1.26734 -1.10274 -0.99931 -0.95363 Alpha occ. eigenvalues -- -0.87146 -0.80337 -0.76492 -0.73771 -0.71617 Alpha occ. eigenvalues -- -0.66148 -0.64139 -0.61899 -0.59655 -0.58548 Alpha occ. eigenvalues -- -0.57795 -0.54641 -0.53631 -0.51866 -0.51071 Alpha occ. eigenvalues -- -0.48287 -0.46679 -0.46441 -0.41797 -0.39780 Alpha occ. eigenvalues -- -0.39541 Alpha virt. eigenvalues -- 0.19123 0.20857 0.23787 0.24937 0.27287 Alpha virt. eigenvalues -- 0.28776 0.28993 0.30919 0.31604 0.32190 Alpha virt. eigenvalues -- 0.32725 0.33777 0.36892 0.37173 0.38109 Alpha virt. eigenvalues -- 0.39796 0.43324 0.44478 0.45960 0.49938 Alpha virt. eigenvalues -- 0.53286 0.59876 0.69940 0.70708 0.73405 Alpha virt. eigenvalues -- 0.74540 0.75960 0.82476 0.83539 0.84922 Alpha virt. eigenvalues -- 0.86544 0.88070 0.91509 0.93751 0.94159 Alpha virt. eigenvalues -- 0.95694 0.98293 1.01243 1.02367 1.07010 Alpha virt. eigenvalues -- 1.07695 1.09380 1.10865 1.11538 1.13524 Alpha virt. eigenvalues -- 1.13664 1.15638 1.15991 1.16734 1.18259 Alpha virt. eigenvalues -- 1.19205 1.19915 1.22185 1.22919 1.24601 Alpha virt. eigenvalues -- 1.25630 1.25945 1.28856 1.34014 1.35471 Alpha virt. eigenvalues -- 1.37289 1.40815 1.46684 1.52572 1.55104 Alpha virt. eigenvalues -- 1.60054 1.61814 1.71099 1.72011 1.78913 Alpha virt. eigenvalues -- 1.83446 1.84804 1.88647 1.89860 1.99448 Alpha virt. eigenvalues -- 2.00336 2.08582 2.10211 2.10435 2.12115 Alpha virt. eigenvalues -- 2.15007 2.16245 2.17947 2.20869 2.23261 Alpha virt. eigenvalues -- 2.27165 2.27651 2.28364 2.31076 2.33469 Alpha virt. eigenvalues -- 2.37926 2.39483 2.41140 2.47884 2.49916 Alpha virt. eigenvalues -- 2.52337 2.54353 2.62656 2.65160 2.65905 Alpha virt. eigenvalues -- 2.67426 2.70230 2.73637 2.76590 2.79204 Alpha virt. eigenvalues -- 2.87111 2.91729 2.96596 3.03295 3.06879 Alpha virt. eigenvalues -- 3.13410 3.14868 3.22266 3.30460 3.36160 Alpha virt. eigenvalues -- 3.51990 4.20451 4.39708 4.57113 4.66902 Alpha virt. eigenvalues -- 4.74784 4.78316 4.86031 4.95638 5.10747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125974 0.331540 -0.049535 0.001676 0.002246 -0.000506 2 C 0.331540 5.424424 0.108890 -0.035558 -0.015036 -0.020519 3 N -0.049535 0.108890 7.105130 0.241365 0.305769 0.302960 4 H 0.001676 -0.035558 0.241365 0.241587 -0.004410 -0.005354 5 H 0.002246 -0.015036 0.305769 -0.004410 0.254623 -0.009737 6 H -0.000506 -0.020519 0.302960 -0.005354 -0.009737 0.261813 7 C -0.028686 0.320830 -0.043487 -0.009295 0.000050 0.002712 8 O -0.004425 -0.116955 -0.044754 0.071827 0.000872 0.000155 9 O 0.004613 -0.109666 0.001874 0.001427 -0.000004 -0.000044 10 H -0.034011 0.399731 -0.033466 0.002401 -0.002301 0.000507 11 C 0.351840 -0.055147 0.003630 -0.000091 -0.000062 0.000039 12 C -0.055055 0.004588 -0.000052 0.000001 0.000001 -0.000014 13 H 0.004524 -0.000075 0.000001 0.000000 0.000000 0.000000 14 H -0.004577 -0.000098 0.000001 0.000000 0.000000 0.000000 15 H -0.003668 -0.000092 -0.000003 0.000000 0.000000 -0.000001 16 H -0.046620 -0.004737 0.000034 -0.000005 -0.000002 0.000005 17 H -0.036731 -0.005177 -0.000047 -0.000003 -0.000001 0.000011 18 C 0.319370 -0.058938 -0.001906 0.000451 0.000044 0.000373 19 H -0.032249 0.004821 -0.000153 0.000018 0.000002 -0.000149 20 H -0.035412 -0.005357 0.000183 -0.000025 -0.000007 0.000046 21 H -0.037952 -0.003704 -0.000547 -0.000097 0.000084 0.000797 22 H 0.412962 -0.050745 -0.005351 -0.000084 -0.000113 0.003776 7 8 9 10 11 12 1 C -0.028686 -0.004425 0.004613 -0.034011 0.351840 -0.055055 2 C 0.320830 -0.116955 -0.109666 0.399731 -0.055147 0.004588 3 N -0.043487 -0.044754 0.001874 -0.033466 0.003630 -0.000052 4 H -0.009295 0.071827 0.001427 0.002401 -0.000091 0.000001 5 H 0.000050 0.000872 -0.000004 -0.002301 -0.000062 0.000001 6 H 0.002712 0.000155 -0.000044 0.000507 0.000039 -0.000014 7 C 4.019722 0.440993 0.516227 -0.023766 -0.002455 0.000016 8 O 0.440993 8.518197 -0.071176 0.002075 0.000221 0.000000 9 O 0.516227 -0.071176 8.400737 0.003050 -0.004558 0.000214 10 H -0.023766 0.002075 0.003050 0.437419 -0.001929 0.000048 11 C -0.002455 0.000221 -0.004558 -0.001929 5.104179 0.325371 12 C 0.000016 0.000000 0.000214 0.000048 0.325371 5.122194 13 H 0.000001 0.000000 0.000000 -0.000007 -0.036448 0.396200 14 H 0.000000 0.000000 0.000001 -0.000001 -0.034920 0.392847 15 H -0.000003 0.000000 -0.000002 0.000010 -0.039396 0.389952 16 H -0.000148 -0.000005 0.000062 0.002557 0.405484 -0.039715 17 H 0.002659 -0.000048 0.009303 0.000130 0.391365 -0.034947 18 C -0.011262 0.006044 -0.002499 0.004129 -0.054755 -0.003238 19 H 0.000162 0.000093 -0.000022 -0.000046 -0.003676 -0.000236 20 H 0.005854 -0.001569 0.001139 -0.000136 -0.003764 -0.000205 21 H -0.001414 0.000967 0.000008 0.000009 0.004041 0.000019 22 H 0.003344 -0.000171 -0.000107 -0.002400 -0.038337 -0.004251 13 14 15 16 17 18 1 C 0.004524 -0.004577 -0.003668 -0.046620 -0.036731 0.319370 2 C -0.000075 -0.000098 -0.000092 -0.004737 -0.005177 -0.058938 3 N 0.000001 0.000001 -0.000003 0.000034 -0.000047 -0.001906 4 H 0.000000 0.000000 0.000000 -0.000005 -0.000003 0.000451 5 H 0.000000 0.000000 0.000000 -0.000002 -0.000001 0.000044 6 H 0.000000 0.000000 -0.000001 0.000005 0.000011 0.000373 7 C 0.000001 0.000000 -0.000003 -0.000148 0.002659 -0.011262 8 O 0.000000 0.000000 0.000000 -0.000005 -0.000048 0.006044 9 O 0.000000 0.000001 -0.000002 0.000062 0.009303 -0.002499 10 H -0.000007 -0.000001 0.000010 0.002557 0.000130 0.004129 11 C -0.036448 -0.034920 -0.039396 0.405484 0.391365 -0.054755 12 C 0.396200 0.392847 0.389952 -0.039715 -0.034947 -0.003238 13 H 0.526486 -0.027068 -0.026781 -0.003650 -0.001968 -0.000008 14 H -0.027068 0.534496 -0.028592 0.003804 -0.002676 0.000531 15 H -0.026781 -0.028592 0.543048 -0.001980 0.003591 -0.000027 16 H -0.003650 0.003804 -0.001980 0.544647 -0.026041 0.004522 17 H -0.001968 -0.002676 0.003591 -0.026041 0.505156 -0.004296 18 C -0.000008 0.000531 -0.000027 0.004522 -0.004296 5.179093 19 H 0.000042 -0.001345 0.000325 -0.000088 0.000024 0.394066 20 H -0.000030 0.000274 0.000054 0.000003 0.003287 0.387104 21 H 0.000001 0.000050 -0.000034 -0.000085 -0.000106 0.394549 22 H -0.000062 0.000232 0.003088 -0.001907 0.004254 -0.045168 19 20 21 22 1 C -0.032249 -0.035412 -0.037952 0.412962 2 C 0.004821 -0.005357 -0.003704 -0.050745 3 N -0.000153 0.000183 -0.000547 -0.005351 4 H 0.000018 -0.000025 -0.000097 -0.000084 5 H 0.000002 -0.000007 0.000084 -0.000113 6 H -0.000149 0.000046 0.000797 0.003776 7 C 0.000162 0.005854 -0.001414 0.003344 8 O 0.000093 -0.001569 0.000967 -0.000171 9 O -0.000022 0.001139 0.000008 -0.000107 10 H -0.000046 -0.000136 0.000009 -0.002400 11 C -0.003676 -0.003764 0.004041 -0.038337 12 C -0.000236 -0.000205 0.000019 -0.004251 13 H 0.000042 -0.000030 0.000001 -0.000062 14 H -0.001345 0.000274 0.000050 0.000232 15 H 0.000325 0.000054 -0.000034 0.003088 16 H -0.000088 0.000003 -0.000085 -0.001907 17 H 0.000024 0.003287 -0.000106 0.004254 18 C 0.394066 0.387104 0.394549 -0.045168 19 H 0.505129 -0.025129 -0.024947 -0.003548 20 H -0.025129 0.517437 -0.026454 0.004200 21 H -0.024947 -0.026454 0.527135 -0.001566 22 H -0.003548 0.004200 -0.001566 0.534015 Mulliken charges: 1 1 C -0.185317 2 C -0.113019 3 N -0.890535 4 H 0.494170 5 H 0.467982 6 H 0.463130 7 C 0.807945 8 O -0.802341 9 O -0.750577 10 H 0.245997 11 C -0.310632 12 C -0.493739 13 H 0.168842 14 H 0.167043 15 H 0.160510 16 H 0.163865 17 H 0.192261 18 C -0.508181 19 H 0.186906 20 H 0.178505 21 H 0.169247 22 H 0.187939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002622 2 C 0.132978 3 N 0.534747 7 C 0.807945 8 O -0.802341 9 O -0.750577 11 C 0.045494 12 C 0.002657 18 C 0.026477 APT charges: 1 1 C 0.126704 2 C 0.194614 3 N -0.521043 4 H 0.471278 5 H 0.291969 6 H 0.285566 7 C 1.295498 8 O -1.105100 9 O -1.026076 10 H -0.004488 11 C 0.099157 12 C 0.071681 13 H -0.027833 14 H -0.015961 15 H -0.026349 16 H -0.052215 17 H 0.015889 18 C 0.009400 19 H 0.004336 20 H 0.003478 21 H -0.015376 22 H -0.075130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051575 2 C 0.190126 3 N 0.527770 7 C 1.295498 8 O -1.105100 9 O -1.026076 11 C 0.062831 12 C 0.001538 18 C 0.001838 Electronic spatial extent (au): = 1375.1017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2385 Y= 11.5597 Z= -4.7451 Tot= 12.6946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8350 YY= -56.6908 ZZ= -53.2239 XY= 15.6058 XZ= -10.0918 YZ= -3.9871 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5851 YY= 0.5592 ZZ= 4.0260 XY= 15.6058 XZ= -10.0918 YZ= -3.9871 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4231 YYY= 53.9765 ZZZ= -13.3532 XYY= 8.1202 XXY= 27.3436 XXZ= -23.9412 XZZ= 7.9205 YZZ= 7.6733 YYZ= -7.0068 XYZ= -5.3989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1176.9142 YYYY= -398.9132 ZZZZ= -243.3064 XXXY= 61.5415 XXXZ= -53.1710 YYYX= 62.5447 YYYZ= -25.6343 ZZZX= -21.6470 ZZZY= -14.9590 XXYY= -235.4272 XXZZ= -221.3234 YYZZ= -100.3173 XXYZ= -7.8618 YYXZ= -11.9135 ZZXY= 16.3286 N-N= 4.956211970544D+02 E-N=-2.020165054245D+03 KE= 4.379137269186D+02 Exact polarizability: 95.093 6.276 95.338 5.038 1.710 82.457 Approx polarizability: 62.403 3.369 66.681 3.431 1.204 59.853 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=2 CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -22.8183 -7.1913 -0.0005 0.0007 0.0011 16.0439 Low frequencies --- 49.9950 75.7846 108.7070 Diagonal vibrational polarizability: 61.3506619 44.7559005 43.9840545 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 -- 49.5550 75.7404 108.6037 Red. masses -- 4.4985 2.0345 3.6355 Frc consts -- 0.0065 0.0069 0.0253 IR Inten -- 1.8050 6.4667 10.5849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.01 0.04 -0.06 0.01 -0.05 0.04 2 6 0.00 0.00 -0.03 0.02 0.01 -0.03 -0.02 -0.07 -0.03 3 7 0.02 -0.02 0.02 0.05 -0.01 -0.02 -0.05 -0.04 -0.14 4 1 -0.16 0.07 0.20 0.00 0.00 0.03 -0.14 0.12 -0.02 5 1 0.22 -0.16 0.13 0.10 -0.06 0.00 0.05 -0.19 -0.10 6 1 -0.01 0.03 -0.22 0.05 0.01 -0.08 -0.10 0.00 -0.37 7 6 -0.03 -0.03 -0.04 -0.03 0.00 0.02 0.04 0.02 0.02 8 8 -0.21 -0.03 0.19 -0.07 0.00 0.07 -0.09 0.13 0.13 9 8 0.12 -0.05 -0.28 -0.03 0.00 0.01 0.18 -0.03 -0.02 10 1 0.00 0.03 -0.03 0.04 -0.01 -0.03 -0.07 -0.13 -0.01 11 6 0.04 -0.07 0.14 0.00 0.07 -0.13 -0.08 0.06 -0.04 12 6 0.02 -0.02 0.06 0.06 -0.10 0.17 -0.05 0.18 -0.01 13 1 0.05 -0.11 0.18 0.03 -0.01 0.05 -0.13 0.29 -0.08 14 1 0.01 0.17 0.06 0.22 -0.43 0.18 -0.05 0.10 -0.01 15 1 0.01 -0.10 -0.12 -0.03 0.00 0.51 0.07 0.25 0.07 16 1 0.06 -0.25 0.16 -0.16 0.31 -0.15 -0.09 0.14 -0.04 17 1 0.05 0.01 0.30 0.12 0.01 -0.37 -0.17 0.00 -0.10 18 6 0.03 0.20 -0.04 -0.02 0.00 -0.05 0.07 -0.21 0.06 19 1 0.01 0.17 -0.07 0.00 0.09 -0.08 0.11 -0.18 0.12 20 1 0.12 0.27 0.07 -0.14 -0.03 -0.06 0.00 -0.28 -0.04 21 1 -0.02 0.29 -0.14 0.04 -0.09 -0.01 0.13 -0.31 0.10 22 1 -0.04 -0.05 -0.12 0.05 0.06 -0.04 0.05 0.01 0.15 4 5 6 A A A Frequencies -- 173.7348 216.2404 228.6611 Red. masses -- 3.5579 2.0143 1.2397 Frc consts -- 0.0633 0.0555 0.0382 IR Inten -- 23.1265 1.4656 0.0450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.06 0.01 -0.07 -0.11 0.01 -0.05 -0.03 2 6 0.00 -0.07 0.06 0.04 0.00 -0.07 0.02 0.00 -0.03 3 7 -0.05 -0.03 0.10 -0.05 0.06 0.10 -0.03 0.02 0.03 4 1 0.01 -0.07 0.04 -0.01 -0.03 0.04 -0.05 0.03 0.05 5 1 -0.12 0.08 0.08 -0.10 0.28 0.10 0.00 0.07 0.06 6 1 -0.08 -0.07 0.21 -0.11 -0.03 0.30 -0.07 0.00 0.03 7 6 0.10 -0.05 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 8 8 0.14 -0.02 -0.06 -0.03 0.02 0.03 -0.02 0.00 0.01 9 8 0.21 -0.08 -0.04 -0.04 0.02 0.03 -0.04 0.01 0.02 10 1 0.06 -0.07 0.05 0.14 0.04 -0.09 0.04 0.02 -0.04 11 6 -0.10 0.02 -0.03 -0.02 -0.08 0.00 0.01 -0.06 0.02 12 6 -0.06 0.11 0.08 0.04 0.08 0.08 0.02 0.04 0.01 13 1 -0.18 0.29 -0.07 -0.04 0.01 0.35 -0.09 0.31 -0.30 14 1 -0.03 -0.12 0.08 0.17 0.36 0.09 -0.06 -0.31 0.00 15 1 0.07 0.24 0.31 0.04 0.00 -0.13 0.24 0.23 0.32 16 1 -0.17 0.04 -0.03 -0.09 -0.17 0.01 0.01 -0.09 0.02 17 1 -0.14 -0.01 -0.06 -0.05 -0.05 0.07 -0.03 -0.06 0.05 18 6 -0.18 0.12 -0.07 0.07 -0.07 -0.11 0.05 0.00 -0.04 19 1 -0.18 0.27 -0.20 0.18 0.19 -0.10 -0.07 -0.33 0.01 20 1 -0.34 0.15 0.06 -0.19 -0.13 -0.11 0.41 0.09 -0.03 21 1 -0.13 0.06 -0.06 0.26 -0.30 -0.11 -0.19 0.29 -0.10 22 1 0.01 -0.05 -0.17 -0.01 -0.09 -0.11 -0.03 -0.07 -0.04 7 8 9 A A A Frequencies -- 270.2455 272.6435 313.4329 Red. masses -- 1.3643 1.1838 2.1231 Frc consts -- 0.0587 0.0518 0.1229 IR Inten -- 5.1493 1.7178 3.4800 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.01 0.02 0.00 -0.02 -0.02 2 6 0.01 0.01 0.01 -0.01 0.00 0.00 0.04 0.03 0.01 3 7 -0.01 0.02 -0.03 0.02 -0.01 -0.06 0.10 0.00 -0.08 4 1 -0.12 0.17 0.09 0.31 -0.22 -0.36 0.15 -0.01 -0.12 5 1 0.15 -0.15 0.04 -0.39 0.30 -0.26 0.02 -0.03 -0.13 6 1 -0.04 0.07 -0.30 0.10 -0.10 0.48 0.17 0.03 -0.03 7 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.02 0.03 0.01 8 8 0.01 -0.02 -0.02 -0.05 0.01 0.04 0.02 -0.01 0.03 9 8 -0.06 0.04 -0.02 0.01 0.00 -0.03 -0.03 0.06 -0.04 10 1 -0.02 0.01 0.01 -0.04 -0.02 0.01 0.03 -0.01 0.02 11 6 0.06 -0.07 0.05 0.03 -0.01 0.03 0.01 -0.05 0.02 12 6 0.06 0.02 -0.02 0.02 -0.01 -0.02 0.05 0.07 0.08 13 1 -0.02 0.20 -0.23 0.00 0.09 -0.17 0.00 0.00 0.32 14 1 -0.03 -0.18 -0.02 -0.05 -0.15 -0.03 0.14 0.30 0.09 15 1 0.23 0.14 0.16 0.09 0.06 0.09 0.05 0.00 -0.10 16 1 0.10 -0.15 0.06 0.06 -0.04 0.03 -0.04 -0.13 0.03 17 1 0.03 -0.04 0.14 0.02 0.00 0.06 0.00 -0.02 0.09 18 6 -0.07 -0.01 0.03 -0.01 0.01 0.02 -0.20 -0.10 0.00 19 1 0.02 0.35 -0.09 0.02 0.12 -0.01 -0.36 -0.41 -0.09 20 1 -0.47 -0.07 0.08 -0.13 -0.01 0.04 0.02 -0.07 -0.05 21 1 0.17 -0.29 0.09 0.07 -0.08 0.05 -0.45 0.13 0.14 22 1 -0.02 -0.06 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.03 10 11 12 A A A Frequencies -- 356.0085 367.9219 452.1896 Red. masses -- 2.7239 4.2497 2.5266 Frc consts -- 0.2034 0.3389 0.3044 IR Inten -- 57.3229 10.8000 22.7887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.04 -0.02 -0.05 -0.05 0.04 0.16 -0.08 2 6 -0.01 0.06 -0.07 0.10 0.01 0.04 0.03 0.01 -0.05 3 7 0.20 -0.10 0.09 0.08 0.06 -0.08 -0.06 0.10 -0.03 4 1 0.06 -0.40 0.17 0.15 0.22 -0.12 -0.07 0.23 -0.01 5 1 0.33 -0.19 0.16 0.00 0.01 -0.14 -0.03 0.18 0.00 6 1 0.37 0.00 0.09 0.09 0.08 -0.11 -0.20 0.03 -0.05 7 6 -0.04 0.04 -0.06 0.10 0.07 0.09 0.01 -0.07 0.00 8 8 -0.05 0.13 -0.08 0.14 -0.12 0.14 -0.01 -0.08 0.01 9 8 0.05 0.01 0.04 -0.06 0.15 -0.09 0.04 -0.10 0.06 10 1 0.00 0.13 -0.09 0.20 -0.10 0.06 0.05 0.04 -0.06 11 6 -0.05 -0.02 0.09 -0.18 -0.02 0.05 0.05 0.12 0.13 12 6 -0.10 -0.03 0.01 -0.25 -0.07 0.01 -0.03 -0.02 0.01 13 1 -0.07 0.03 -0.16 -0.16 -0.07 -0.17 0.14 -0.08 -0.16 14 1 -0.22 -0.17 0.00 -0.36 -0.23 0.00 -0.19 -0.14 0.00 15 1 -0.05 0.02 0.10 -0.29 -0.05 0.11 -0.11 -0.04 0.05 16 1 -0.04 -0.21 0.11 -0.19 -0.10 0.06 0.07 -0.18 0.16 17 1 -0.05 0.05 0.25 -0.21 -0.01 0.10 0.14 0.26 0.37 18 6 -0.01 -0.06 -0.03 0.09 -0.02 -0.07 -0.04 -0.08 -0.07 19 1 0.02 -0.01 -0.01 0.16 0.07 0.01 -0.10 -0.22 -0.08 20 1 -0.10 -0.12 -0.12 0.04 -0.03 -0.08 -0.08 -0.20 -0.31 21 1 0.06 -0.16 0.03 0.19 -0.10 -0.15 -0.09 -0.14 0.20 22 1 -0.06 0.04 -0.02 0.01 -0.04 -0.07 0.08 0.18 -0.08 13 14 15 A A A Frequencies -- 502.6709 546.2424 688.7191 Red. masses -- 3.1411 3.8876 5.6783 Frc consts -- 0.4676 0.6834 1.5869 IR Inten -- 3.6636 54.7957 9.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.14 0.08 -0.12 -0.02 0.03 0.11 -0.06 -0.02 2 6 0.15 -0.04 -0.15 -0.03 0.18 0.02 0.14 -0.09 0.29 3 7 0.03 0.08 -0.01 0.14 0.23 -0.07 0.09 0.13 0.01 4 1 -0.03 0.09 0.04 0.15 0.27 -0.10 0.22 0.40 -0.07 5 1 0.09 0.25 0.06 0.09 0.07 -0.13 -0.12 0.00 -0.14 6 1 -0.12 -0.02 0.04 0.24 0.31 -0.14 -0.05 0.08 -0.14 7 6 0.09 -0.05 -0.16 -0.04 -0.07 -0.02 -0.17 -0.10 0.20 8 8 -0.08 0.04 0.00 -0.06 -0.11 -0.01 -0.07 0.23 -0.17 9 8 -0.04 -0.03 0.06 0.10 -0.15 0.11 -0.08 -0.15 -0.13 10 1 0.05 0.13 -0.18 -0.05 0.33 -0.02 0.31 -0.21 0.30 11 6 -0.05 0.04 0.02 -0.06 -0.13 -0.08 0.00 0.01 0.01 12 6 -0.10 -0.01 0.01 -0.02 0.01 0.00 -0.04 0.00 0.01 13 1 0.01 -0.11 -0.01 -0.19 0.12 0.10 0.04 -0.06 -0.02 14 1 -0.17 0.00 0.00 0.10 0.08 0.01 -0.07 -0.03 0.01 15 1 -0.21 -0.07 -0.04 0.12 0.06 0.00 -0.12 -0.02 0.02 16 1 -0.09 0.21 0.00 -0.07 -0.05 -0.09 -0.02 -0.01 0.01 17 1 -0.16 -0.08 -0.15 -0.07 -0.16 -0.12 -0.08 -0.01 0.02 18 6 -0.05 0.05 0.10 0.01 0.02 0.03 0.02 -0.02 -0.07 19 1 -0.18 0.12 -0.26 0.11 0.10 0.18 -0.01 -0.04 -0.13 20 1 -0.18 0.16 0.38 0.07 0.05 0.06 0.02 -0.01 -0.03 21 1 -0.17 0.14 0.17 0.11 0.00 -0.17 0.00 0.00 -0.05 22 1 0.21 -0.11 0.09 -0.27 -0.05 0.07 0.21 -0.07 -0.10 16 17 18 A A A Frequencies -- 786.4172 810.0947 836.6060 Red. masses -- 2.1076 2.0791 2.2126 Frc consts -- 0.7680 0.8039 0.9124 IR Inten -- 21.4717 14.9150 20.1586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.01 -0.06 0.01 0.03 0.04 -0.11 0.05 2 6 0.03 -0.04 0.03 -0.02 0.00 0.09 -0.04 0.03 0.14 3 7 0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 4 1 0.03 0.06 0.00 0.07 0.04 -0.04 0.12 0.06 -0.08 5 1 -0.02 0.01 -0.01 -0.09 -0.12 -0.06 -0.20 -0.27 -0.13 6 1 -0.04 -0.03 0.00 0.08 0.05 -0.03 0.13 0.10 -0.08 7 6 0.16 -0.09 -0.09 0.16 -0.07 -0.12 0.02 0.05 -0.13 8 8 0.01 0.09 0.04 0.00 0.07 0.05 -0.06 -0.06 -0.01 9 8 -0.09 -0.04 -0.01 -0.07 -0.03 0.00 0.04 0.05 0.06 10 1 -0.04 0.04 0.02 -0.15 0.13 0.07 -0.17 0.16 0.13 11 6 -0.03 -0.01 -0.10 0.02 -0.01 0.09 0.01 0.09 0.00 12 6 -0.01 0.00 -0.03 0.02 -0.01 0.02 0.03 0.04 -0.01 13 1 -0.14 0.01 0.19 0.06 0.05 -0.16 0.23 -0.16 0.01 14 1 0.41 -0.12 0.00 -0.35 0.15 -0.01 0.16 -0.17 0.00 15 1 -0.15 0.05 0.23 0.27 -0.03 -0.23 -0.33 -0.02 0.15 16 1 0.21 -0.47 -0.05 -0.20 0.42 0.04 0.17 -0.14 0.03 17 1 -0.08 0.18 0.37 0.19 -0.13 -0.34 -0.20 0.12 0.24 18 6 -0.02 0.03 0.07 -0.02 0.00 -0.10 -0.01 -0.05 -0.13 19 1 0.08 0.01 0.31 0.04 -0.03 0.08 0.01 0.07 -0.22 20 1 0.09 -0.02 -0.06 0.03 -0.07 -0.26 0.02 0.07 0.10 21 1 0.07 -0.03 -0.02 0.06 -0.08 -0.13 -0.01 0.04 -0.33 22 1 0.05 0.10 -0.04 -0.07 -0.05 -0.10 0.14 -0.06 0.08 19 20 21 A A A Frequencies -- 886.7717 941.5622 1000.6516 Red. masses -- 2.7183 2.1293 1.2204 Frc consts -- 1.2594 1.1122 0.7200 IR Inten -- 56.4638 11.3053 17.2865 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.03 0.15 0.05 0.01 0.03 -0.03 -0.02 2 6 0.11 -0.05 0.14 -0.06 0.14 0.02 -0.04 0.01 0.00 3 7 -0.01 -0.06 0.02 -0.08 -0.04 0.00 -0.01 0.02 0.00 4 1 0.12 0.25 -0.02 -0.03 -0.16 -0.06 -0.03 -0.09 -0.01 5 1 -0.18 -0.05 -0.09 -0.12 -0.27 -0.06 0.02 -0.07 0.00 6 1 -0.22 -0.16 -0.09 0.19 0.12 -0.01 0.12 0.09 0.02 7 6 -0.03 0.10 -0.14 0.03 -0.05 0.03 0.00 -0.01 0.00 8 8 -0.11 -0.08 -0.06 0.04 0.03 0.03 0.01 0.00 0.01 9 8 0.07 0.08 0.06 -0.03 -0.04 -0.01 0.00 0.00 0.00 10 1 0.10 -0.09 0.15 -0.18 0.26 0.01 -0.06 0.02 0.00 11 6 -0.01 -0.09 -0.04 0.03 -0.08 -0.05 -0.03 -0.02 0.02 12 6 -0.08 -0.03 0.01 -0.11 -0.02 0.01 0.05 0.04 -0.02 13 1 -0.31 0.15 0.09 -0.35 0.12 0.17 0.27 -0.16 -0.04 14 1 -0.04 0.12 0.02 0.06 0.07 0.02 0.09 -0.15 -0.02 15 1 0.18 0.04 -0.04 0.03 0.05 0.06 -0.25 -0.03 0.07 16 1 -0.05 -0.03 -0.05 0.12 -0.07 -0.05 -0.01 0.10 0.01 17 1 0.15 -0.07 -0.11 0.07 -0.06 -0.03 -0.38 -0.18 -0.06 18 6 0.02 0.06 0.05 0.08 0.00 -0.05 0.02 0.08 0.03 19 1 -0.01 -0.13 0.18 -0.14 -0.07 -0.47 -0.04 -0.17 0.11 20 1 -0.01 -0.12 -0.30 -0.16 -0.02 0.01 -0.06 -0.14 -0.36 21 1 0.04 -0.08 0.34 -0.11 0.06 0.33 0.04 -0.09 0.41 22 1 0.19 0.02 -0.28 0.08 0.06 0.10 -0.09 -0.23 -0.34 22 23 24 A A A Frequencies -- 1023.2263 1045.7728 1083.1654 Red. masses -- 2.0919 1.8937 1.7972 Frc consts -- 1.2904 1.2202 1.2423 IR Inten -- 15.1738 10.2411 33.3613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 -0.03 -0.01 0.10 0.06 -0.06 -0.04 2 6 0.11 0.18 0.00 0.12 0.12 -0.03 -0.02 -0.02 0.00 3 7 -0.07 -0.11 0.02 -0.01 -0.09 -0.03 -0.04 0.05 -0.02 4 1 0.10 0.07 -0.07 -0.03 0.08 0.05 -0.13 -0.31 -0.01 5 1 -0.27 -0.27 -0.13 0.02 0.18 0.03 0.13 -0.08 0.06 6 1 -0.05 -0.06 -0.12 -0.33 -0.29 -0.02 0.29 0.22 0.10 7 6 0.00 -0.02 0.02 -0.03 0.00 0.04 -0.01 0.00 0.01 8 8 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 9 8 -0.01 -0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 10 1 0.24 0.26 -0.03 0.01 0.15 -0.02 -0.09 -0.09 0.03 11 6 -0.02 0.00 -0.03 0.09 -0.02 0.04 0.16 0.00 -0.06 12 6 0.04 0.03 0.05 -0.07 0.03 -0.02 -0.11 0.04 0.06 13 1 0.34 -0.10 -0.23 -0.11 -0.02 0.15 -0.04 0.01 -0.02 14 1 -0.32 -0.03 0.02 0.18 -0.05 0.00 -0.27 0.04 0.05 15 1 -0.07 -0.07 -0.12 -0.24 0.05 0.16 -0.18 0.01 0.02 16 1 -0.35 -0.19 -0.02 0.37 0.27 0.02 0.13 -0.07 -0.05 17 1 -0.03 0.02 0.03 -0.11 -0.15 -0.10 0.26 0.04 -0.03 18 6 -0.02 -0.01 0.10 -0.06 0.01 -0.08 -0.08 0.01 0.05 19 1 0.05 0.08 0.19 0.06 0.00 0.19 0.11 0.04 0.44 20 1 0.07 0.06 0.21 0.06 -0.04 -0.24 0.16 0.00 -0.07 21 1 0.03 0.02 -0.08 0.07 -0.09 -0.19 0.11 -0.09 -0.24 22 1 -0.09 0.02 0.00 -0.27 -0.14 0.03 0.20 -0.11 -0.25 25 26 27 A A A Frequencies -- 1117.4075 1126.9105 1140.0466 Red. masses -- 1.4691 1.8815 1.3980 Frc consts -- 1.0808 1.4078 1.0705 IR Inten -- 30.4190 32.7043 28.5576 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 -0.04 0.03 -0.02 0.08 -0.02 0.04 2 6 0.02 0.06 0.09 -0.11 -0.06 0.01 -0.05 -0.04 -0.06 3 7 -0.01 -0.01 -0.09 0.09 -0.01 0.03 0.04 -0.01 0.04 4 1 -0.27 -0.24 0.13 0.12 0.33 0.04 0.15 0.27 -0.02 5 1 0.36 0.38 0.21 -0.05 0.19 -0.03 -0.15 0.01 -0.08 6 1 -0.15 -0.16 0.18 -0.30 -0.21 -0.07 -0.16 -0.09 -0.10 7 6 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.04 0.01 0.06 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 9 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 10 1 -0.31 -0.12 0.18 -0.14 0.05 -0.02 -0.48 0.51 -0.15 11 6 -0.05 -0.05 -0.05 0.12 -0.07 -0.08 -0.04 0.01 -0.02 12 6 0.04 0.01 0.03 -0.06 0.10 0.07 0.02 -0.03 0.01 13 1 0.18 -0.04 -0.12 0.26 -0.11 -0.10 -0.02 0.03 -0.04 14 1 -0.17 -0.02 0.01 -0.33 -0.08 0.05 -0.04 0.04 0.00 15 1 0.01 -0.05 -0.09 -0.39 -0.03 0.01 0.13 -0.02 -0.06 16 1 -0.26 -0.21 -0.04 0.03 -0.11 -0.08 -0.13 -0.13 -0.01 17 1 -0.14 -0.04 0.04 0.11 -0.07 -0.05 -0.03 0.04 0.05 18 6 -0.01 0.00 -0.04 0.06 -0.01 0.01 -0.05 0.03 -0.02 19 1 0.02 0.02 -0.01 -0.06 -0.01 -0.25 0.04 -0.01 0.23 20 1 0.03 0.00 -0.05 -0.09 0.02 0.13 0.09 -0.03 -0.18 21 1 0.02 -0.01 -0.08 -0.06 0.06 0.15 0.08 -0.08 -0.12 22 1 0.13 0.10 0.10 -0.28 -0.02 0.06 0.31 0.02 -0.07 28 29 30 A A A Frequencies -- 1226.0225 1239.3506 1301.7142 Red. masses -- 1.8951 1.9173 1.7355 Frc consts -- 1.6783 1.7351 1.7327 IR Inten -- 9.9256 0.3106 4.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.11 -0.08 -0.11 0.13 -0.14 0.01 0.03 2 6 0.04 -0.07 -0.08 0.05 0.01 -0.04 0.14 -0.08 0.02 3 7 -0.04 0.03 0.05 -0.01 0.00 0.00 -0.05 0.01 -0.04 4 1 0.10 -0.02 -0.09 0.02 -0.04 -0.02 -0.07 -0.11 -0.04 5 1 -0.16 -0.26 -0.07 -0.03 -0.07 -0.02 0.13 -0.05 0.07 6 1 0.23 0.21 -0.05 0.05 0.04 -0.02 0.20 0.11 0.12 7 6 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.04 8 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 9 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 10 1 0.22 -0.21 -0.07 0.23 -0.07 -0.04 -0.22 0.60 -0.11 11 6 -0.01 -0.13 -0.02 0.00 0.07 -0.12 -0.02 -0.05 0.02 12 6 0.01 0.05 0.01 0.01 -0.02 0.09 0.01 0.06 -0.02 13 1 0.17 -0.08 -0.03 0.04 0.07 -0.15 0.14 -0.08 0.01 14 1 -0.07 -0.11 0.00 -0.33 0.12 0.06 0.04 -0.11 -0.01 15 1 -0.21 -0.02 0.02 0.18 -0.06 -0.17 -0.18 0.01 0.04 16 1 -0.09 -0.03 -0.03 0.20 -0.25 -0.08 0.00 0.06 0.00 17 1 -0.22 -0.24 -0.10 0.10 0.24 0.21 0.39 0.06 -0.06 18 6 -0.05 0.00 -0.06 0.03 0.10 -0.05 0.05 -0.01 -0.01 19 1 0.03 0.05 0.08 -0.09 -0.19 -0.06 -0.03 -0.05 -0.15 20 1 0.06 -0.01 -0.15 -0.13 -0.11 -0.40 -0.12 -0.01 0.08 21 1 0.04 -0.03 -0.21 0.04 -0.06 0.28 -0.07 0.07 0.12 22 1 0.07 0.30 0.45 -0.08 -0.05 0.27 0.27 0.10 -0.11 31 32 33 A A A Frequencies -- 1327.0106 1357.1155 1375.2076 Red. masses -- 1.3646 2.3007 1.3492 Frc consts -- 1.4158 2.4965 1.5034 IR Inten -- 5.4624 171.8926 36.3677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.00 0.05 -0.04 -0.04 0.01 -0.02 -0.04 2 6 0.05 -0.06 0.01 -0.02 -0.03 0.02 -0.11 0.03 0.03 3 7 -0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.04 4 1 -0.02 -0.02 -0.03 -0.01 0.16 -0.04 -0.03 0.18 0.01 5 1 0.04 -0.03 0.03 0.16 0.08 0.11 0.14 0.18 0.08 6 1 0.10 0.06 0.05 0.18 0.05 0.15 0.04 -0.05 0.09 7 6 0.01 -0.03 0.03 0.14 -0.12 0.13 0.05 -0.02 0.03 8 8 -0.02 -0.01 -0.02 -0.12 -0.03 -0.09 -0.03 0.00 -0.02 9 8 0.01 0.04 0.00 0.02 0.12 0.00 0.00 0.02 0.00 10 1 -0.10 0.24 -0.05 -0.03 0.23 -0.04 0.51 0.25 -0.10 11 6 0.03 0.03 -0.05 0.05 0.04 0.01 -0.05 -0.04 0.01 12 6 0.01 -0.05 0.07 -0.01 -0.01 -0.04 0.01 0.01 0.03 13 1 -0.06 0.09 -0.09 -0.11 0.02 0.06 0.10 -0.04 -0.05 14 1 -0.21 0.14 0.05 0.11 0.02 -0.03 -0.05 -0.03 0.02 15 1 0.19 -0.06 -0.12 -0.03 0.03 0.09 0.04 -0.02 -0.07 16 1 0.36 0.03 -0.04 -0.45 -0.14 0.03 0.48 0.17 0.00 17 1 -0.63 -0.14 0.09 0.07 0.04 -0.01 -0.02 -0.05 -0.04 18 6 0.01 -0.05 0.01 -0.02 0.04 -0.01 -0.02 0.01 0.01 19 1 0.02 0.08 -0.08 0.00 -0.04 0.10 0.01 0.00 0.07 20 1 0.00 0.03 0.16 0.01 0.00 -0.10 0.04 0.01 -0.03 21 1 -0.06 0.07 -0.08 0.05 -0.06 0.08 0.02 -0.03 0.00 22 1 -0.22 -0.11 -0.25 -0.50 -0.04 0.40 0.43 0.21 0.11 34 35 36 A A A Frequencies -- 1410.6814 1424.7909 1442.2757 Red. masses -- 1.6669 1.3492 1.5520 Frc consts -- 1.9544 1.6138 1.9021 IR Inten -- 50.4380 58.5926 36.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 0.01 0.05 0.14 0.12 0.04 0.01 2 6 -0.02 -0.06 0.06 -0.05 0.02 -0.02 -0.01 -0.08 0.05 3 7 -0.01 0.00 -0.04 -0.02 -0.04 -0.01 0.00 0.02 -0.03 4 1 -0.07 -0.06 0.01 0.04 0.21 -0.03 -0.08 -0.20 0.01 5 1 0.09 0.06 0.03 0.10 0.11 0.08 0.03 -0.06 -0.02 6 1 0.00 -0.02 0.05 0.14 0.04 0.07 -0.06 -0.03 0.02 7 6 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.05 0.03 -0.05 8 8 0.06 0.01 0.05 -0.01 0.00 -0.01 0.04 0.01 0.03 9 8 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 10 1 0.37 0.41 -0.10 0.42 0.04 -0.08 0.28 0.37 -0.09 11 6 0.13 0.04 0.02 0.00 0.00 -0.03 -0.09 -0.01 -0.01 12 6 -0.01 -0.03 -0.03 0.02 0.00 -0.02 0.00 0.01 0.01 13 1 -0.16 0.04 0.08 -0.07 0.04 0.05 0.08 -0.02 -0.07 14 1 0.00 0.09 -0.02 -0.04 -0.01 -0.02 0.07 -0.05 0.01 15 1 0.00 0.03 0.12 -0.10 -0.01 0.05 0.01 -0.02 -0.08 16 1 -0.43 -0.11 0.03 -0.32 -0.12 -0.01 0.16 0.03 -0.02 17 1 -0.41 -0.17 -0.02 0.13 0.08 0.05 0.32 0.16 0.03 18 6 0.00 0.03 0.02 0.01 -0.03 0.02 -0.04 -0.01 -0.03 19 1 -0.05 -0.05 -0.03 -0.05 0.07 -0.22 0.06 0.06 0.12 20 1 -0.03 -0.05 -0.13 0.03 -0.07 -0.08 0.14 0.08 0.08 21 1 0.04 0.00 -0.01 0.00 0.06 -0.23 0.02 -0.10 0.06 22 1 0.08 0.17 0.29 0.04 -0.28 -0.56 -0.61 -0.20 0.09 37 38 39 A A A Frequencies -- 1460.2623 1464.4105 1472.0836 Red. masses -- 1.2918 1.2777 1.2854 Frc consts -- 1.6229 1.6144 1.6412 IR Inten -- 430.7717 48.8950 21.7337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.06 2 6 0.02 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 3 7 -0.05 -0.06 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 4 1 0.17 0.57 -0.10 0.05 0.18 -0.03 0.04 0.07 -0.03 5 1 0.23 0.15 0.20 0.08 0.04 0.06 0.05 0.03 0.05 6 1 0.42 0.17 0.22 0.13 0.05 0.07 0.08 0.04 0.03 7 6 -0.03 0.08 -0.03 -0.01 0.03 -0.01 -0.01 0.02 -0.01 8 8 0.02 0.01 0.02 0.01 0.00 0.01 0.01 0.00 0.01 9 8 -0.01 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 10 1 -0.17 -0.14 0.04 -0.11 -0.04 0.03 -0.17 0.00 0.03 11 6 0.01 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 0.01 12 6 -0.05 0.00 0.02 0.13 -0.02 -0.03 0.00 0.01 0.01 13 1 0.14 -0.10 -0.10 -0.37 0.29 0.21 0.04 -0.03 0.01 14 1 0.19 -0.02 0.03 -0.51 0.09 -0.07 0.01 -0.04 0.01 15 1 0.18 0.04 -0.08 -0.48 -0.13 0.20 0.04 0.00 -0.04 16 1 0.01 0.00 0.00 0.14 0.05 0.01 0.19 0.00 0.01 17 1 -0.03 0.00 0.01 0.05 0.02 -0.01 0.07 0.00 -0.07 18 6 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.02 0.13 19 1 0.06 -0.01 0.12 0.00 -0.04 0.06 -0.21 0.10 -0.45 20 1 0.01 0.07 0.11 0.03 0.05 0.06 0.08 -0.27 -0.50 21 1 -0.03 -0.04 0.14 0.04 -0.06 0.05 0.12 0.09 -0.47 22 1 -0.11 -0.01 0.07 -0.06 0.02 0.09 -0.15 0.03 0.16 40 41 42 A A A Frequencies -- 1537.1555 1547.6418 1553.4086 Red. masses -- 1.0601 1.0479 1.0519 Frc consts -- 1.4758 1.4788 1.4956 IR Inten -- 3.6042 12.1193 8.6678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.01 0.01 -0.03 -0.01 0.01 2 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 5 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.01 6 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.03 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.03 -0.03 -0.02 -0.02 0.02 0.01 0.01 0.01 0.02 12 6 0.00 0.02 0.01 -0.01 -0.01 -0.03 0.00 -0.02 0.03 13 1 -0.09 0.03 0.12 0.19 -0.29 0.18 -0.04 0.25 -0.40 14 1 0.00 -0.29 0.01 -0.21 0.21 -0.04 0.27 0.24 0.04 15 1 0.04 -0.06 -0.23 0.22 0.22 0.38 -0.27 -0.13 -0.05 16 1 -0.14 0.37 -0.05 0.12 -0.28 0.03 -0.01 -0.11 0.03 17 1 -0.08 0.12 0.39 0.02 -0.09 -0.27 0.01 -0.06 -0.12 18 6 -0.03 0.02 0.01 -0.03 0.01 0.00 -0.03 -0.02 0.00 19 1 -0.18 -0.12 -0.24 -0.12 -0.06 -0.19 0.06 0.38 -0.19 20 1 0.35 0.15 0.12 0.31 0.14 0.12 0.47 0.04 -0.12 21 1 0.30 -0.37 0.06 0.22 -0.30 0.09 -0.04 -0.10 0.29 22 1 0.04 0.02 -0.02 0.01 -0.01 -0.06 0.07 0.02 0.00 43 44 45 A A A Frequencies -- 1560.2167 1568.5795 1672.3542 Red. masses -- 1.0701 1.0554 1.0798 Frc consts -- 1.5347 1.5300 1.7793 IR Inten -- 18.5451 2.5286 46.9964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.04 4 1 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.26 0.25 0.23 5 1 0.00 -0.03 -0.01 -0.01 -0.04 -0.01 0.00 -0.56 -0.14 6 1 0.00 -0.01 0.03 0.00 -0.01 0.04 -0.11 -0.22 0.64 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 10 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 11 6 0.00 -0.05 -0.04 0.01 0.03 0.01 0.00 0.00 0.00 12 6 -0.01 -0.02 -0.03 0.01 0.04 -0.01 0.00 0.00 0.00 13 1 0.15 -0.19 0.04 -0.11 -0.09 0.42 0.00 0.00 -0.01 14 1 -0.16 0.29 -0.03 -0.21 -0.49 -0.02 0.00 0.00 0.00 15 1 0.09 0.17 0.38 0.18 0.00 -0.23 0.00 0.00 0.00 16 1 -0.09 0.41 -0.07 0.01 -0.16 0.02 0.00 0.00 0.00 17 1 -0.01 0.16 0.42 -0.03 -0.04 -0.14 -0.01 0.00 0.00 18 6 0.00 -0.02 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 19 1 0.14 0.33 0.01 0.17 0.41 0.01 -0.03 -0.06 0.00 20 1 0.10 -0.08 -0.18 0.21 -0.04 -0.15 -0.04 0.00 0.01 21 1 -0.20 0.16 0.12 -0.22 0.12 0.24 0.03 0.00 -0.07 22 1 0.00 0.01 0.05 0.01 0.00 0.01 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1720.8065 1777.5875 3054.2543 Red. masses -- 1.0468 6.8834 1.0842 Frc consts -- 1.8264 12.8149 5.9590 IR Inten -- 59.4037 440.1688 16.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 -0.07 0.03 2 6 0.01 -0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 3 7 0.03 -0.04 -0.01 0.01 0.00 0.02 0.01 0.00 0.01 4 1 -0.48 0.11 0.48 -0.11 -0.53 -0.02 -0.09 0.01 -0.09 5 1 -0.46 0.32 -0.25 -0.12 0.16 -0.04 0.00 0.00 0.01 6 1 0.33 0.17 -0.06 -0.09 0.02 -0.32 0.01 0.00 0.00 7 6 -0.01 -0.01 0.00 0.33 0.49 0.20 0.00 0.00 0.00 8 8 0.01 0.00 0.00 -0.13 -0.07 -0.10 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.09 -0.26 -0.04 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 -0.05 0.20 -0.03 0.01 0.01 0.03 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 17 1 0.01 0.00 0.00 -0.08 -0.02 0.01 0.02 -0.05 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 0.00 -0.01 20 1 0.01 0.00 0.00 0.03 0.02 0.03 0.01 -0.04 0.02 21 1 0.02 -0.01 -0.01 0.03 -0.03 0.00 -0.01 -0.01 0.00 22 1 -0.03 -0.01 0.01 -0.04 0.01 0.03 -0.32 0.84 -0.40 49 50 51 A A A Frequencies -- 3065.8989 3099.1507 3102.0542 Red. masses -- 1.0652 1.0663 1.0366 Frc consts -- 5.8993 6.0342 5.8768 IR Inten -- 425.4707 39.1162 29.1720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.65 -0.11 0.72 0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.05 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.06 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.04 -0.06 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 13 1 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.33 -0.38 -0.20 14 1 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.49 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.18 0.57 -0.22 16 1 0.00 0.00 0.00 0.00 0.08 0.91 0.00 0.00 0.00 17 1 0.01 -0.02 0.01 -0.12 0.34 -0.17 0.01 -0.03 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 -0.03 0.01 0.01 0.11 -0.05 -0.05 20 1 0.00 -0.02 0.01 0.01 -0.03 0.02 -0.03 0.12 -0.06 21 1 -0.01 -0.01 0.00 0.03 0.03 0.01 -0.11 -0.10 -0.03 22 1 -0.04 0.11 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3107.0128 3170.4776 3173.5459 Red. masses -- 1.0370 1.0985 1.0882 Frc consts -- 5.8983 6.5059 6.4575 IR Inten -- 15.6538 3.1576 11.6731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.08 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.01 0.00 0.01 0.04 0.00 0.04 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.02 0.04 0.16 0.10 0.24 0.94 11 6 0.00 0.00 0.00 0.02 -0.06 0.05 0.00 0.01 -0.01 12 6 -0.01 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.01 13 1 0.08 0.09 0.05 -0.12 -0.13 -0.08 0.02 0.02 0.01 14 1 0.00 0.00 -0.10 -0.01 0.01 0.23 0.00 0.00 -0.05 15 1 0.05 -0.15 0.06 0.08 -0.26 0.10 -0.02 0.05 -0.02 16 1 0.00 0.01 0.06 0.01 -0.04 -0.33 0.00 0.01 0.08 17 1 -0.01 0.03 -0.01 -0.25 0.71 -0.31 0.04 -0.11 0.05 18 6 0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.40 -0.16 -0.16 0.03 -0.01 -0.01 -0.01 0.00 0.00 20 1 -0.11 0.51 -0.25 0.01 -0.04 0.02 0.00 0.00 0.00 21 1 -0.45 -0.40 -0.14 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 -0.02 0.04 -0.02 0.01 -0.03 0.01 55 56 57 A A A Frequencies -- 3187.5211 3188.9393 3198.6512 Red. masses -- 1.1021 1.1025 1.1031 Frc consts -- 6.5975 6.6055 6.6499 IR Inten -- 37.8632 39.4431 52.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 11 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 12 6 0.02 0.08 0.00 0.00 0.01 0.01 -0.02 0.00 -0.08 13 1 -0.44 -0.48 -0.26 -0.07 -0.08 -0.04 0.21 0.24 0.11 14 1 0.00 0.02 0.00 0.01 0.00 -0.11 -0.05 0.00 0.75 15 1 0.18 -0.53 0.21 0.00 -0.01 0.01 0.08 -0.26 0.08 16 1 0.00 0.01 0.10 0.00 0.00 0.00 0.00 0.01 0.14 17 1 0.11 -0.30 0.13 0.00 -0.01 0.00 0.06 -0.17 0.08 18 6 0.00 -0.01 0.00 0.05 0.07 -0.01 -0.02 0.03 0.00 19 1 0.01 -0.01 0.00 -0.23 0.11 0.10 0.25 -0.10 -0.11 20 1 -0.01 0.05 -0.03 0.13 -0.50 0.25 0.06 -0.26 0.13 21 1 0.05 0.04 0.02 -0.54 -0.48 -0.19 -0.03 -0.01 -0.01 22 1 0.00 -0.02 0.01 0.01 -0.03 0.02 0.01 -0.03 0.01 58 59 60 A A A Frequencies -- 3209.5871 3499.2665 3574.9119 Red. masses -- 1.1020 1.0585 1.0942 Frc consts -- 6.6883 7.6369 8.2388 IR Inten -- 25.4778 104.9486 122.6332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.01 -0.05 0.03 0.05 -0.03 -0.06 4 1 0.00 0.00 0.00 -0.07 0.00 -0.07 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.33 0.08 -0.54 -0.39 -0.11 0.65 6 1 0.00 0.00 0.00 -0.38 0.64 0.17 -0.32 0.54 0.13 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.11 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.67 -0.27 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.08 -0.40 0.20 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 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 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 131.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 747.981829 1642.830717 1901.737825 X 0.999253 0.036284 -0.013304 Y -0.036160 0.999301 0.009447 Z 0.013637 -0.008959 0.999867 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11580 0.05272 0.04554 Rotational constants (GHZ): 2.41281 1.09856 0.94900 Zero-point vibrational energy 523313.5 (Joules/Mol) 125.07493 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.30 108.97 156.26 249.97 311.12 (Kelvin) 328.99 388.82 392.27 450.96 512.22 529.36 650.60 723.23 785.92 990.91 1131.48 1165.54 1203.69 1275.87 1354.70 1439.71 1472.19 1504.63 1558.43 1607.70 1621.37 1640.27 1763.97 1783.15 1872.87 1909.27 1952.58 1978.61 2029.65 2049.95 2075.11 2100.99 2106.96 2118.00 2211.62 2226.71 2235.01 2244.80 2256.83 2406.14 2475.85 2557.55 4394.39 4411.14 4458.98 4463.16 4470.29 4561.60 4566.02 4586.13 4588.17 4602.14 4617.87 5034.66 5143.49 Zero-point correction= 0.199320 (Hartree/Particle) Thermal correction to Energy= 0.209607 Thermal correction to Enthalpy= 0.210551 Thermal correction to Gibbs Free Energy= 0.163565 Sum of electronic and zero-point Energies= -440.078802 Sum of electronic and thermal Energies= -440.068515 Sum of electronic and thermal Enthalpies= -440.067571 Sum of electronic and thermal Free Energies= -440.114557 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 131.530 36.970 98.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.525 Rotational 0.889 2.981 29.237 Vibrational 129.753 31.009 29.128 Vibration 1 0.595 1.978 4.835 Vibration 2 0.599 1.965 3.998 Vibration 3 0.606 1.942 3.294 Vibration 4 0.627 1.875 2.395 Vibration 5 0.645 1.816 1.990 Vibration 6 0.651 1.797 1.889 Vibration 7 0.674 1.728 1.595 Vibration 8 0.676 1.724 1.579 Vibration 9 0.701 1.648 1.344 Vibration 10 0.732 1.563 1.139 Vibration 11 0.741 1.538 1.088 Vibration 12 0.811 1.356 0.789 Vibration 13 0.858 1.244 0.651 Vibration 14 0.901 1.148 0.552 Q Log10(Q) Ln(Q) Total Bot 0.582831D-75 -75.234458 -173.233740 Total V=0 0.279252D+17 16.445996 37.868306 Vib (Bot) 0.180529D-88 -88.743454 -204.339354 Vib (Bot) 1 0.417176D+01 0.620320 1.428339 Vib (Bot) 2 0.272082D+01 0.434700 1.000933 Vib (Bot) 3 0.188642D+01 0.275638 0.634681 Vib (Bot) 4 0.115854D+01 0.063910 0.147157 Vib (Bot) 5 0.916171D+00 -0.038023 -0.087552 Vib (Bot) 6 0.861858D+00 -0.064564 -0.148664 Vib (Bot) 7 0.715044D+00 -0.145667 -0.335412 Vib (Bot) 8 0.707884D+00 -0.150038 -0.345474 Vib (Bot) 9 0.602089D+00 -0.220339 -0.507349 Vib (Bot) 10 0.516212D+00 -0.287172 -0.661237 Vib (Bot) 11 0.495531D+00 -0.304929 -0.702125 Vib (Bot) 12 0.378563D+00 -0.421862 -0.971373 Vib (Bot) 13 0.326184D+00 -0.486538 -1.120294 Vib (Bot) 14 0.288330D+00 -0.540110 -1.243650 Vib (V=0) 0.864968D+03 2.937000 6.762693 Vib (V=0) 1 0.470162D+01 0.672247 1.547907 Vib (V=0) 2 0.326638D+01 0.514067 1.183682 Vib (V=0) 3 0.245156D+01 0.389442 0.896724 Vib (V=0) 4 0.176183D+01 0.245963 0.566351 Vib (V=0) 5 0.154373D+01 0.188571 0.434201 Vib (V=0) 6 0.149639D+01 0.175046 0.403058 Vib (V=0) 7 0.137252D+01 0.137518 0.316647 Vib (V=0) 8 0.136666D+01 0.135661 0.312370 Vib (V=0) 9 0.128263D+01 0.108102 0.248914 Vib (V=0) 10 0.121866D+01 0.085883 0.197754 Vib (V=0) 11 0.120395D+01 0.080610 0.185611 Vib (V=0) 12 0.112714D+01 0.051979 0.119687 Vib (V=0) 13 0.109699D+01 0.040202 0.092569 Vib (V=0) 14 0.107718D+01 0.032287 0.074344 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589974D+08 7.770833 17.893003 Rotational 0.547222D+06 5.738164 13.212610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003706 -0.000001656 -0.000008956 2 6 -0.000003736 -0.000006723 0.000004752 3 7 -0.000003648 0.000017772 0.000022592 4 1 0.000002663 -0.000018513 -0.000022913 5 1 0.000004107 0.000006893 -0.000004283 6 1 0.000001520 0.000014802 0.000001242 7 6 0.000050419 -0.000011854 0.000001848 8 8 -0.000010915 0.000003894 0.000009742 9 8 -0.000035936 -0.000002453 -0.000002774 10 1 0.000002959 0.000000260 -0.000001157 11 6 -0.000002040 -0.000009261 -0.000003555 12 6 0.000002846 0.000001014 0.000001120 13 1 0.000002632 -0.000005128 0.000001799 14 1 0.000000897 0.000000179 0.000000914 15 1 0.000001803 0.000002262 0.000000623 16 1 0.000006003 -0.000002209 0.000001747 17 1 0.000003449 -0.000007815 0.000001686 18 6 0.000001817 0.000002341 0.000005086 19 1 -0.000008115 0.000004688 -0.000008099 20 1 -0.000004367 -0.000001868 0.000000074 21 1 -0.000009160 0.000006457 -0.000001888 22 1 0.000000509 0.000006918 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050419 RMS 0.000010369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033673 RMS 0.000006047 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 --- 0.00078 0.00159 0.00246 0.00357 0.00575 Eigenvalues --- 0.01042 0.03678 0.03964 0.03969 0.04191 Eigenvalues --- 0.04600 0.04664 0.04744 0.04892 0.04934 Eigenvalues --- 0.05009 0.05218 0.05495 0.05873 0.06220 Eigenvalues --- 0.07511 0.08355 0.11247 0.11982 0.12959 Eigenvalues --- 0.13075 0.14015 0.14508 0.14683 0.15096 Eigenvalues --- 0.15717 0.16694 0.17335 0.17942 0.19152 Eigenvalues --- 0.19906 0.22832 0.23763 0.25134 0.29579 Eigenvalues --- 0.30543 0.31457 0.32240 0.32947 0.34146 Eigenvalues --- 0.34632 0.35195 0.35307 0.35482 0.35667 Eigenvalues --- 0.35709 0.35793 0.35956 0.36378 0.38976 Eigenvalues --- 0.44489 0.44845 0.48837 0.63900 0.76542 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035438 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90196 0.00001 0.00000 0.00003 0.00003 2.90199 R2 2.89685 -0.00001 0.00000 -0.00002 -0.00002 2.89683 R3 2.89171 0.00000 0.00000 0.00000 0.00000 2.89170 R4 2.08200 -0.00001 0.00000 -0.00001 -0.00001 2.08198 R5 2.84391 -0.00001 0.00000 -0.00001 -0.00001 2.84390 R6 2.94533 0.00000 0.00000 -0.00003 -0.00003 2.94530 R7 2.06436 0.00000 0.00000 0.00000 0.00000 2.06435 R8 1.99085 -0.00003 0.00000 -0.00013 -0.00013 1.99072 R9 1.93584 0.00000 0.00000 -0.00001 -0.00001 1.93583 R10 1.93635 0.00000 0.00000 -0.00001 -0.00001 1.93635 R11 2.40714 0.00000 0.00000 -0.00003 -0.00003 2.40711 R12 2.36494 0.00003 0.00000 0.00007 0.00007 2.36500 R13 2.88582 0.00000 0.00000 -0.00001 -0.00001 2.88581 R14 2.07379 0.00000 0.00000 -0.00001 -0.00001 2.07378 R15 2.06666 0.00000 0.00000 -0.00001 -0.00001 2.06665 R16 2.06727 0.00000 0.00000 -0.00001 -0.00001 2.06727 R17 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R18 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R19 2.06388 0.00001 0.00000 0.00002 0.00002 2.06390 R20 2.06771 0.00000 0.00000 -0.00001 -0.00001 2.06770 R21 2.06841 -0.00001 0.00000 -0.00002 -0.00002 2.06839 A1 1.92528 0.00000 0.00000 -0.00001 -0.00001 1.92527 A2 1.94618 0.00001 0.00000 0.00002 0.00002 1.94619 A3 1.86474 0.00000 0.00000 0.00001 0.00001 1.86476 A4 1.95894 -0.00001 0.00000 -0.00001 -0.00001 1.95893 A5 1.86820 0.00000 0.00000 0.00000 0.00000 1.86820 A6 1.89610 0.00000 0.00000 -0.00001 -0.00001 1.89609 A7 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A8 1.96720 0.00001 0.00000 0.00002 0.00002 1.96722 A9 1.92509 0.00000 0.00000 0.00000 0.00000 1.92508 A10 1.83287 0.00000 0.00000 0.00000 0.00000 1.83287 A11 1.88389 0.00000 0.00000 0.00001 0.00001 1.88390 A12 1.92857 0.00000 0.00000 -0.00003 -0.00003 1.92854 A13 1.77680 0.00000 0.00000 0.00010 0.00010 1.77691 A14 1.96198 0.00000 0.00000 0.00001 0.00001 1.96199 A15 1.99593 0.00000 0.00000 -0.00002 -0.00002 1.99590 A16 1.89269 0.00000 0.00000 -0.00003 -0.00003 1.89267 A17 1.95203 -0.00001 0.00000 -0.00010 -0.00010 1.95194 A18 1.88184 0.00000 0.00000 0.00002 0.00002 1.88187 A19 1.99372 0.00002 0.00000 0.00009 0.00009 1.99381 A20 2.03004 -0.00001 0.00000 -0.00007 -0.00007 2.02996 A21 2.25892 -0.00001 0.00000 -0.00002 -0.00002 2.25890 A22 1.97888 -0.00001 0.00000 -0.00002 -0.00002 1.97886 A23 1.89163 0.00000 0.00000 -0.00002 -0.00002 1.89161 A24 1.89560 0.00000 0.00000 -0.00005 -0.00005 1.89555 A25 1.90286 0.00001 0.00000 0.00006 0.00006 1.90292 A26 1.93092 0.00000 0.00000 0.00002 0.00002 1.93094 A27 1.85982 0.00000 0.00000 0.00002 0.00002 1.85984 A28 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A29 1.95257 0.00000 0.00000 -0.00001 -0.00001 1.95255 A30 1.93709 0.00000 0.00000 0.00000 0.00000 1.93709 A31 1.87679 0.00000 0.00000 0.00002 0.00002 1.87680 A32 1.88240 0.00000 0.00000 0.00000 0.00000 1.88241 A33 1.88618 0.00000 0.00000 -0.00001 -0.00001 1.88616 A34 1.93122 0.00000 0.00000 -0.00001 -0.00001 1.93121 A35 1.92385 0.00000 0.00000 -0.00002 -0.00002 1.92383 A36 1.96234 0.00000 0.00000 0.00001 0.00001 1.96235 A37 1.89005 0.00000 0.00000 -0.00002 -0.00002 1.89003 A38 1.87151 0.00000 0.00000 0.00004 0.00004 1.87155 A39 1.88237 0.00000 0.00000 0.00001 0.00001 1.88238 D1 2.89238 0.00000 0.00000 -0.00025 -0.00025 2.89213 D2 -1.35012 0.00000 0.00000 -0.00023 -0.00023 -1.35035 D3 0.81457 0.00000 0.00000 -0.00026 -0.00026 0.81431 D4 -1.20175 0.00000 0.00000 -0.00026 -0.00026 -1.20200 D5 0.83894 0.00000 0.00000 -0.00024 -0.00024 0.83870 D6 3.00363 0.00000 0.00000 -0.00027 -0.00027 3.00336 D7 0.86765 0.00000 0.00000 -0.00025 -0.00025 0.86740 D8 2.90833 0.00000 0.00000 -0.00024 -0.00024 2.90810 D9 -1.21016 0.00000 0.00000 -0.00026 -0.00026 -1.21043 D10 -3.02575 0.00000 0.00000 -0.00057 -0.00057 -3.02632 D11 -0.91052 0.00000 0.00000 -0.00052 -0.00052 -0.91104 D12 1.10346 0.00000 0.00000 -0.00054 -0.00054 1.10292 D13 1.07564 -0.00001 0.00000 -0.00058 -0.00058 1.07506 D14 -3.09231 0.00000 0.00000 -0.00053 -0.00053 -3.09284 D15 -1.07834 0.00000 0.00000 -0.00054 -0.00054 -1.07888 D16 -1.00318 0.00000 0.00000 -0.00055 -0.00055 -1.00373 D17 1.11205 0.00000 0.00000 -0.00051 -0.00051 1.11155 D18 3.12603 0.00000 0.00000 -0.00052 -0.00052 3.12551 D19 2.96584 0.00000 0.00000 0.00006 0.00006 2.96590 D20 -1.22718 0.00000 0.00000 0.00001 0.00001 -1.22717 D21 0.87369 0.00000 0.00000 0.00001 0.00001 0.87370 D22 -1.14709 0.00000 0.00000 0.00005 0.00005 -1.14704 D23 0.94308 0.00000 0.00000 0.00000 0.00000 0.94309 D24 3.04394 0.00000 0.00000 0.00000 0.00000 3.04395 D25 0.91528 0.00000 0.00000 0.00004 0.00004 0.91532 D26 3.00546 0.00000 0.00000 -0.00001 -0.00001 3.00545 D27 -1.17687 0.00000 0.00000 -0.00001 -0.00001 -1.17688 D28 1.84092 0.00000 0.00000 -0.00019 -0.00019 1.84073 D29 -2.42054 0.00000 0.00000 -0.00016 -0.00016 -2.42070 D30 -0.26722 0.00000 0.00000 -0.00013 -0.00013 -0.26735 D31 -0.28172 -0.00001 0.00000 -0.00022 -0.00022 -0.28195 D32 1.74000 0.00000 0.00000 -0.00019 -0.00019 1.73981 D33 -2.38987 0.00000 0.00000 -0.00016 -0.00016 -2.39003 D34 -2.33948 0.00000 0.00000 -0.00019 -0.00019 -2.33967 D35 -0.31776 0.00000 0.00000 -0.00016 -0.00016 -0.31792 D36 1.83557 0.00000 0.00000 -0.00013 -0.00013 1.83544 D37 -1.82243 0.00000 0.00000 -0.00020 -0.00020 -1.82263 D38 1.28792 0.00000 0.00000 -0.00017 -0.00017 1.28775 D39 0.27077 0.00000 0.00000 -0.00018 -0.00018 0.27059 D40 -2.90206 0.00000 0.00000 -0.00015 -0.00015 -2.90222 D41 2.29799 0.00000 0.00000 -0.00019 -0.00019 2.29780 D42 -0.87484 0.00000 0.00000 -0.00016 -0.00016 -0.87500 D43 3.03812 0.00000 0.00000 -0.00008 -0.00008 3.03803 D44 -1.15612 0.00000 0.00000 -0.00007 -0.00007 -1.15619 D45 0.95218 0.00000 0.00000 -0.00009 -0.00009 0.95209 D46 0.92921 0.00000 0.00000 -0.00009 -0.00009 0.92912 D47 3.01815 0.00000 0.00000 -0.00007 -0.00007 3.01808 D48 -1.15673 0.00000 0.00000 -0.00009 -0.00009 -1.15682 D49 -1.11059 0.00000 0.00000 -0.00016 -0.00016 -1.11075 D50 0.97836 0.00000 0.00000 -0.00014 -0.00014 0.97822 D51 3.08666 0.00000 0.00000 -0.00016 -0.00016 3.08649 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-1.373508D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5329 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5302 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1017 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5049 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5586 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0924 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0535 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0244 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0247 -DE/DX = 0.0 ! ! R11 R(7,8) 1.2738 -DE/DX = 0.0 ! ! R12 R(7,9) 1.2515 -DE/DX = 0.0 ! ! R13 R(11,12) 1.5271 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0974 -DE/DX = 0.0 ! ! R15 R(11,17) 1.0936 -DE/DX = 0.0 ! ! R16 R(12,13) 1.094 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R18 R(12,15) 1.095 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0922 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0942 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,11) 110.3105 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.5077 -DE/DX = 0.0 ! ! A3 A(2,1,22) 106.8418 -DE/DX = 0.0 ! ! A4 A(11,1,18) 112.2392 -DE/DX = 0.0 ! ! A5 A(11,1,22) 107.0397 -DE/DX = 0.0 ! ! A6 A(18,1,22) 108.6383 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.1528 -DE/DX = 0.0 ! ! A8 A(1,2,7) 112.7121 -DE/DX = 0.0 ! ! A9 A(1,2,10) 110.2995 -DE/DX = 0.0 ! ! A10 A(3,2,7) 105.0157 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.9391 -DE/DX = 0.0 ! ! A12 A(7,2,10) 110.4989 -DE/DX = 0.0 ! ! A13 A(2,3,4) 101.8034 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.413 -DE/DX = 0.0 ! ! A15 A(2,3,6) 114.3581 -DE/DX = 0.0 ! ! A16 A(4,3,5) 108.4433 -DE/DX = 0.0 ! ! A17 A(4,3,6) 111.8433 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.8216 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.2315 -DE/DX = 0.0 ! ! A20 A(2,7,9) 116.3126 -DE/DX = 0.0 ! ! A21 A(8,7,9) 129.4264 -DE/DX = 0.0 ! ! A22 A(1,11,12) 113.3815 -DE/DX = 0.0 ! ! A23 A(1,11,16) 108.3825 -DE/DX = 0.0 ! ! A24 A(1,11,17) 108.6098 -DE/DX = 0.0 ! ! A25 A(12,11,16) 109.0259 -DE/DX = 0.0 ! ! A26 A(12,11,17) 110.6334 -DE/DX = 0.0 ! ! A27 A(16,11,17) 106.5599 -DE/DX = 0.0 ! ! A28 A(11,12,13) 110.3648 -DE/DX = 0.0 ! ! A29 A(11,12,14) 111.8738 -DE/DX = 0.0 ! ! A30 A(11,12,15) 110.9871 -DE/DX = 0.0 ! ! A31 A(13,12,14) 107.532 -DE/DX = 0.0 ! ! A32 A(13,12,15) 107.8538 -DE/DX = 0.0 ! ! A33 A(14,12,15) 108.0699 -DE/DX = 0.0 ! ! A34 A(1,18,19) 110.6506 -DE/DX = 0.0 ! ! A35 A(1,18,20) 110.2284 -DE/DX = 0.0 ! ! A36 A(1,18,21) 112.4336 -DE/DX = 0.0 ! ! A37 A(19,18,20) 108.2921 -DE/DX = 0.0 ! ! A38 A(19,18,21) 107.2296 -DE/DX = 0.0 ! ! A39 A(20,18,21) 107.8519 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) 165.7211 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) -77.3562 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 46.6713 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -68.855 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) 48.0676 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) 172.0951 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 49.7126 -DE/DX = 0.0 ! ! D8 D(22,1,2,7) 166.6353 -DE/DX = 0.0 ! ! D9 D(22,1,2,10) -69.3372 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -173.3626 -DE/DX = 0.0 ! ! D11 D(2,1,11,16) -52.1687 -DE/DX = 0.0 ! ! D12 D(2,1,11,17) 63.2236 -DE/DX = 0.0 ! ! D13 D(18,1,11,12) 61.6296 -DE/DX = 0.0 ! ! D14 D(18,1,11,16) -177.1765 -DE/DX = 0.0 ! ! D15 D(18,1,11,17) -61.7842 -DE/DX = 0.0 ! ! D16 D(22,1,11,12) -57.478 -DE/DX = 0.0 ! ! D17 D(22,1,11,16) 63.7159 -DE/DX = 0.0 ! ! D18 D(22,1,11,17) 179.1082 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 169.9299 -DE/DX = 0.0 ! ! D20 D(2,1,18,20) -70.3121 -DE/DX = 0.0 ! ! D21 D(2,1,18,21) 50.0585 -DE/DX = 0.0 ! ! D22 D(11,1,18,19) -65.7234 -DE/DX = 0.0 ! ! D23 D(11,1,18,20) 54.0346 -DE/DX = 0.0 ! ! D24 D(11,1,18,21) 174.4052 -DE/DX = 0.0 ! ! D25 D(22,1,18,19) 52.4419 -DE/DX = 0.0 ! ! D26 D(22,1,18,20) 172.2 -DE/DX = 0.0 ! ! D27 D(22,1,18,21) -67.4294 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 105.4771 -DE/DX = 0.0 ! ! D29 D(1,2,3,5) -138.6869 -DE/DX = 0.0 ! ! D30 D(1,2,3,6) -15.3105 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) -16.1416 -DE/DX = 0.0 ! ! D32 D(7,2,3,5) 99.6944 -DE/DX = 0.0 ! ! D33 D(7,2,3,6) -136.9292 -DE/DX = 0.0 ! ! D34 D(10,2,3,4) -134.0422 -DE/DX = 0.0 ! ! D35 D(10,2,3,5) -18.2062 -DE/DX = 0.0 ! ! D36 D(10,2,3,6) 105.1702 -DE/DX = 0.0 ! ! D37 D(1,2,7,8) -104.4173 -DE/DX = 0.0 ! ! D38 D(1,2,7,9) 73.7926 -DE/DX = 0.0 ! ! D39 D(3,2,7,8) 15.5142 -DE/DX = 0.0 ! ! D40 D(3,2,7,9) -166.2759 -DE/DX = 0.0 ! ! D41 D(10,2,7,8) 131.6653 -DE/DX = 0.0 ! ! D42 D(10,2,7,9) -50.1249 -DE/DX = 0.0 ! ! D43 D(1,11,12,13) 174.0712 -DE/DX = 0.0 ! ! D44 D(1,11,12,14) -66.2409 -DE/DX = 0.0 ! ! D45 D(1,11,12,15) 54.5557 -DE/DX = 0.0 ! ! D46 D(16,11,12,13) 53.2397 -DE/DX = 0.0 ! ! D47 D(16,11,12,14) 172.9275 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) -66.2758 -DE/DX = 0.0 ! ! D49 D(17,11,12,13) -63.6321 -DE/DX = 0.0 ! ! D50 D(17,11,12,14) 56.0557 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 2 hours 18 minutes 55.4 seconds. File lengths (MBytes): RWF= 4979 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:46:33 2019.