Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350807/Gau-7698.inp" -scrdir="/scratch/webmo-13362/350807/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7699. 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 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 N 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 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 1.54744 B2 1.51337 B3 1.35262 B4 0.9822 B5 1.22388 B6 1.46463 B7 1.02038 B8 1.02071 B9 1.10176 B10 1.53142 B11 1.52767 B12 1.0941 B13 1.09287 B14 1.09501 B15 1.09754 B16 1.09544 B17 1.5281 B18 1.09289 B19 1.09608 B20 1.09185 B21 1.10094 A1 110.06922 A2 113.72941 A3 105.81435 A4 123.78459 A5 109.46678 A6 109.44419 A7 107.46955 A8 107.56317 A9 111.92569 A10 113.32469 A11 110.60685 A12 111.77817 A13 110.83291 A14 108.69917 A15 109.26999 A16 111.42028 A17 111.02627 A18 110.68938 A19 110.49379 A20 104.72669 D1 -103.75775 D2 0. D3 75.33427 D4 -122.90372 D5 178.10801 D6 -67.67365 D7 113.62177 D8 -72.44091 D9 -170.73154 D10 174.73702 D11 -65.39026 D12 55.15224 D13 -49.34344 D14 66.41796 D15 54.62974 D16 166.31028 D17 -74.15272 D18 46.13773 D19 171.50828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 estimate D2E/DX2 ! ! R2 R(1,11) 1.5314 estimate D2E/DX2 ! ! R3 R(1,18) 1.5281 estimate D2E/DX2 ! ! R4 R(1,22) 1.1009 estimate D2E/DX2 ! ! R5 R(2,3) 1.5134 estimate D2E/DX2 ! ! R6 R(2,7) 1.4646 estimate D2E/DX2 ! ! R7 R(2,10) 1.1018 estimate D2E/DX2 ! ! R8 R(3,4) 1.3526 estimate D2E/DX2 ! ! R9 R(3,6) 1.2239 estimate D2E/DX2 ! ! R10 R(4,5) 0.9822 estimate D2E/DX2 ! ! R11 R(7,8) 1.0204 estimate D2E/DX2 ! ! R12 R(7,9) 1.0207 estimate D2E/DX2 ! ! R13 R(11,12) 1.5277 estimate D2E/DX2 ! ! R14 R(11,16) 1.0975 estimate D2E/DX2 ! ! R15 R(11,17) 1.0954 estimate D2E/DX2 ! ! R16 R(12,13) 1.0941 estimate D2E/DX2 ! ! R17 R(12,14) 1.0929 estimate D2E/DX2 ! ! R18 R(12,15) 1.095 estimate D2E/DX2 ! ! R19 R(18,19) 1.0929 estimate D2E/DX2 ! ! R20 R(18,20) 1.0961 estimate D2E/DX2 ! ! R21 R(18,21) 1.0918 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.9257 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.4203 estimate D2E/DX2 ! ! A3 A(2,1,22) 104.7267 estimate D2E/DX2 ! ! A4 A(11,1,18) 112.5943 estimate D2E/DX2 ! ! A5 A(11,1,22) 107.4034 estimate D2E/DX2 ! ! A6 A(18,1,22) 108.313 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0692 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4668 estimate D2E/DX2 ! ! A9 A(1,2,10) 107.5632 estimate D2E/DX2 ! ! A10 A(3,2,7) 111.5132 estimate D2E/DX2 ! ! A11 A(3,2,10) 104.7897 estimate D2E/DX2 ! ! A12 A(7,2,10) 113.2803 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.7294 estimate D2E/DX2 ! ! A14 A(2,3,6) 123.7846 estimate D2E/DX2 ! ! A15 A(4,3,6) 122.4795 estimate D2E/DX2 ! ! A16 A(3,4,5) 105.8144 estimate D2E/DX2 ! ! A17 A(2,7,8) 109.4442 estimate D2E/DX2 ! ! A18 A(2,7,9) 107.4695 estimate D2E/DX2 ! ! A19 A(8,7,9) 105.6074 estimate D2E/DX2 ! ! A20 A(1,11,12) 113.3247 estimate D2E/DX2 ! ! A21 A(1,11,16) 108.6992 estimate D2E/DX2 ! ! A22 A(1,11,17) 109.27 estimate D2E/DX2 ! ! A23 A(12,11,16) 109.0313 estimate D2E/DX2 ! ! A24 A(12,11,17) 109.8489 estimate D2E/DX2 ! ! A25 A(16,11,17) 106.4282 estimate D2E/DX2 ! ! A26 A(11,12,13) 110.6068 estimate D2E/DX2 ! ! A27 A(11,12,14) 111.7782 estimate D2E/DX2 ! ! A28 A(11,12,15) 110.8329 estimate D2E/DX2 ! ! A29 A(13,12,14) 107.599 estimate D2E/DX2 ! ! A30 A(13,12,15) 107.8628 estimate D2E/DX2 ! ! A31 A(14,12,15) 108.0054 estimate D2E/DX2 ! ! A32 A(1,18,19) 111.0263 estimate D2E/DX2 ! ! A33 A(1,18,20) 110.6894 estimate D2E/DX2 ! ! A34 A(1,18,21) 110.4938 estimate D2E/DX2 ! ! A35 A(19,18,20) 107.6813 estimate D2E/DX2 ! ! A36 A(19,18,21) 108.2903 estimate D2E/DX2 ! ! A37 A(20,18,21) 108.5601 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -72.4409 estimate D2E/DX2 ! ! D2 D(11,1,2,7) 164.6554 estimate D2E/DX2 ! ! D3 D(11,1,2,10) 41.1809 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 54.6297 estimate D2E/DX2 ! ! D5 D(18,1,2,7) -68.274 estimate D2E/DX2 ! ! D6 D(18,1,2,10) 168.2515 estimate D2E/DX2 ! ! D7 D(22,1,2,3) 171.5083 estimate D2E/DX2 ! ! D8 D(22,1,2,7) 48.6046 estimate D2E/DX2 ! ! D9 D(22,1,2,10) -74.8699 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -170.7315 estimate D2E/DX2 ! ! D11 D(2,1,11,16) -49.3434 estimate D2E/DX2 ! ! D12 D(2,1,11,17) 66.418 estimate D2E/DX2 ! ! D13 D(18,1,11,12) 62.8332 estimate D2E/DX2 ! ! D14 D(18,1,11,16) -175.7787 estimate D2E/DX2 ! ! D15 D(18,1,11,17) -60.0173 estimate D2E/DX2 ! ! D16 D(22,1,11,12) -56.3165 estimate D2E/DX2 ! ! D17 D(22,1,11,16) 65.0716 estimate D2E/DX2 ! ! D18 D(22,1,11,17) -179.167 estimate D2E/DX2 ! ! D19 D(2,1,18,19) 166.3103 estimate D2E/DX2 ! ! D20 D(2,1,18,20) -74.1527 estimate D2E/DX2 ! ! D21 D(2,1,18,21) 46.1377 estimate D2E/DX2 ! ! D22 D(11,1,18,19) -66.9837 estimate D2E/DX2 ! ! D23 D(11,1,18,20) 52.5533 estimate D2E/DX2 ! ! D24 D(11,1,18,21) 172.8437 estimate D2E/DX2 ! ! D25 D(22,1,18,19) 51.6347 estimate D2E/DX2 ! ! D26 D(22,1,18,20) 171.1718 estimate D2E/DX2 ! ! D27 D(22,1,18,21) -68.5378 estimate D2E/DX2 ! ! D28 D(1,2,3,4) -103.7578 estimate D2E/DX2 ! ! D29 D(1,2,3,6) 75.3343 estimate D2E/DX2 ! ! D30 D(7,2,3,4) 17.9362 estimate D2E/DX2 ! ! D31 D(7,2,3,6) -162.9718 estimate D2E/DX2 ! ! D32 D(10,2,3,4) 140.8553 estimate D2E/DX2 ! ! D33 D(10,2,3,6) -40.0527 estimate D2E/DX2 ! ! D34 D(1,2,7,8) 178.108 estimate D2E/DX2 ! ! D35 D(1,2,7,9) -67.6736 estimate D2E/DX2 ! ! D36 D(3,2,7,8) 56.0658 estimate D2E/DX2 ! ! D37 D(3,2,7,9) 170.2841 estimate D2E/DX2 ! ! D38 D(10,2,7,8) -61.8587 estimate D2E/DX2 ! ! D39 D(10,2,7,9) 52.3597 estimate D2E/DX2 ! ! D40 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D41 D(6,3,4,5) -179.1054 estimate D2E/DX2 ! ! D42 D(1,11,12,13) 174.737 estimate D2E/DX2 ! ! D43 D(1,11,12,14) -65.3903 estimate D2E/DX2 ! ! D44 D(1,11,12,15) 55.1522 estimate D2E/DX2 ! ! D45 D(16,11,12,13) 53.5356 estimate D2E/DX2 ! ! D46 D(16,11,12,14) 173.4083 estimate D2E/DX2 ! ! D47 D(16,11,12,15) -66.0492 estimate D2E/DX2 ! ! D48 D(17,11,12,13) -62.733 estimate D2E/DX2 ! ! D49 D(17,11,12,14) 57.1397 estimate D2E/DX2 ! ! D50 D(17,11,12,15) 177.6822 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 118 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 1.547439 3 6 0 1.421478 0.000000 2.066760 4 8 0 1.831694 -1.202742 2.530147 5 1 0 1.069241 -1.810135 2.409922 6 8 0 2.149095 0.984069 2.058402 7 7 0 -0.750145 -1.159383 2.035541 8 1 0 -0.723351 -1.176449 3.055427 9 1 0 -1.730212 -1.016172 1.788935 10 1 0 -0.420893 0.962389 1.879903 11 6 0 0.428595 1.354456 -0.571838 12 6 0 0.226499 1.464699 -2.082059 13 1 0 0.457842 2.476320 -2.428691 14 1 0 0.871412 0.772418 -2.629050 15 1 0 -0.811672 1.245999 -2.353030 16 1 0 -0.148555 2.144735 -0.074890 17 1 0 1.479931 1.535561 -0.323061 18 6 0 0.823454 -1.159987 -0.558072 19 1 0 0.628365 -1.302240 -1.623959 20 1 0 1.895677 -0.966337 -0.438830 21 1 0 0.577961 -2.088066 -0.037939 22 1 0 -1.053102 -0.157232 -0.279869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547439 0.000000 3 C 2.508406 1.513372 0.000000 4 O 3.347138 2.401543 1.352625 0.000000 5 H 3.198061 2.272388 1.875745 0.982198 0.000000 6 O 3.134329 2.418281 1.223882 2.259520 3.016161 7 N 2.459739 1.464627 2.461929 2.629146 1.968199 8 H 3.353044 2.044822 2.638520 2.608613 2.007890 9 H 2.688220 2.021029 3.323093 3.642990 2.975390 10 H 2.153457 1.101760 2.086969 3.191357 3.191913 11 C 1.531419 2.551387 3.127710 4.257964 4.394993 12 C 2.555703 3.920447 4.559169 5.564561 5.622513 13 H 3.498617 4.706526 5.222053 6.325586 6.493049 14 H 2.875395 4.335787 4.790599 5.607202 5.665683 15 H 2.783537 4.174324 5.106273 6.068701 5.963515 16 H 2.151178 2.693308 3.413438 4.681155 4.826834 17 H 2.156969 2.836708 2.841234 3.970244 4.339533 18 C 1.528100 2.541028 2.931373 3.248918 3.048294 19 H 2.174377 3.485460 3.993278 4.326025 4.089563 20 H 2.172550 2.910784 2.727023 2.979061 3.083891 21 H 2.166910 2.684675 3.082418 2.991774 2.512097 22 H 1.100942 2.114899 3.413933 4.160689 3.804131 6 7 8 9 10 6 O 0.000000 7 N 3.605621 0.000000 8 H 3.729992 1.020381 0.000000 9 H 4.372939 1.020713 1.625872 0.000000 10 H 2.576271 2.152800 2.459261 2.374298 0.000000 11 C 3.164722 3.808837 4.570504 3.981654 2.624190 12 C 4.590294 4.979385 5.854199 4.996802 4.045809 13 H 5.022066 5.882766 6.694287 5.896901 4.650606 14 H 4.863072 5.302802 6.217285 5.430110 4.694337 15 H 5.319350 5.004918 5.926842 4.808015 4.260383 16 H 3.343243 3.966488 4.599950 3.995850 2.300723 17 H 2.534420 4.218882 4.860415 4.612687 2.965587 18 C 3.633213 3.033651 3.930680 3.471359 3.463611 19 H 4.593431 3.913136 4.872331 4.158433 4.301922 20 H 3.178753 3.627693 4.371874 4.255878 3.803025 21 H 4.037464 2.631661 3.477553 3.132745 3.739131 22 H 4.126033 2.541104 3.503104 2.340129 2.513534 11 12 13 14 15 11 C 0.000000 12 C 1.527667 0.000000 13 H 2.169640 1.094097 0.000000 14 H 2.183342 1.092871 1.764785 0.000000 15 H 2.173171 1.095013 1.769486 1.770096 0.000000 16 H 1.097542 2.152171 2.453170 3.073650 2.537198 17 H 1.095444 2.161062 2.522572 2.504051 3.075072 18 C 2.545296 3.093198 4.105559 2.832921 3.418228 19 H 2.864421 2.833251 3.867065 2.318079 3.016417 20 H 2.748837 3.375840 4.228333 2.978163 3.986017 21 H 3.486878 4.113890 5.154002 3.870702 4.290304 22 H 2.136790 2.741520 3.719675 3.175950 2.515023 16 17 18 19 20 16 H 0.000000 17 H 1.756317 0.000000 18 C 3.478427 2.784273 0.000000 19 H 3.858090 3.235834 1.092891 0.000000 20 H 3.740335 2.538847 1.096076 1.767327 0.000000 21 H 4.294857 3.745066 1.091849 1.770740 1.776334 22 H 2.481789 3.046912 2.145782 2.438228 3.061899 21 22 21 H 0.000000 22 H 2.539098 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 0.760190 -0.590311 -0.106945 2 6 0 -0.627826 -0.356581 -0.749864 3 6 0 -1.343357 0.774678 -0.043773 4 8 0 -2.318990 0.361069 0.796859 5 1 0 -2.323615 -0.619457 0.739747 6 8 0 -1.064468 1.956588 -0.196079 7 7 0 -1.404197 -1.597492 -0.699672 8 1 0 -2.330642 -1.434772 -1.095146 9 1 0 -0.952732 -2.266867 -1.324148 10 1 0 -0.461683 0.011970 -1.774775 11 6 0 1.747293 0.527509 -0.455299 12 6 0 3.182153 0.221893 -0.029219 13 1 0 3.862822 1.003182 -0.380397 14 1 0 3.278657 0.163698 1.057826 15 1 0 3.518862 -0.731139 -0.450421 16 1 0 1.723528 0.692493 -1.540110 17 1 0 1.412928 1.462326 0.007641 18 6 0 0.645534 -0.824147 1.398799 19 1 0 1.578173 -1.222768 1.805859 20 1 0 0.428778 0.114787 1.921102 21 1 0 -0.154386 -1.535016 1.615432 22 1 0 1.132440 -1.515502 -0.573339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3771686 1.1032257 0.9559489 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 496.0093997584 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= 2.35D-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= 7151808. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 5.97D-15 for 1177 378. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 857. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-09 for 1520 1510. Iteration 2 A*A^-1 deviation from unit magnitude is 1.07D-14 for 129. Iteration 2 A*A^-1 deviation from orthogonality is 7.85D-15 for 1214 237. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 97. Iteration 2 A^-1*A deviation from orthogonality is 6.13D-16 for 1461 223. Error on total polarization charges = 0.00643 SCF Done: E(RHF) = -438.966558421 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0023 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= 218302958 words. Actual scratch disk usage= 195013614 words. GetIJB would need an additional 46504101 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 = 0.5338161070D-01 E2= -0.1683148835D+00 alpha-beta T2 = 0.3037887104D+00 E2= -0.9722250044D+00 beta-beta T2 = 0.5338161070D-01 E2= -0.1683148835D+00 ANorm= 0.1187666591D+01 E2 = -0.1308854771D+01 EUMP2 = -0.44027541319288D+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=4.41D-03 Max=9.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.78D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.46D-04 Max=7.28D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-04 Max=2.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.76D-05 Max=7.84D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.81D-05 Max=2.65D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.07D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.81D-06 Max=3.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.17D-07 Max=1.08D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=4.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-08 Max=9.43D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.49D-08 Max=2.91D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.22D-09 Max=8.82D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.50D-09 Max=1.67D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.74D-10 Max=4.52D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-10 Max=9.94D-10 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.50D-11 Max=2.22D-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 -- -20.62027 -20.56043 -15.57334 -11.39669 -11.27956 Alpha occ. eigenvalues -- -11.23957 -11.21896 -11.21521 -11.21246 -1.45875 Alpha occ. eigenvalues -- -1.36174 -1.21355 -1.08983 -0.99397 -0.94983 Alpha occ. eigenvalues -- -0.87416 -0.81536 -0.79280 -0.71340 -0.68288 Alpha occ. eigenvalues -- -0.67008 -0.63853 -0.62333 -0.61574 -0.59348 Alpha occ. eigenvalues -- -0.57061 -0.56769 -0.53709 -0.52853 -0.50535 Alpha occ. eigenvalues -- -0.48637 -0.48321 -0.46411 -0.45788 -0.43744 Alpha occ. eigenvalues -- -0.42046 Alpha virt. eigenvalues -- 0.16795 0.21023 0.24687 0.26380 0.27570 Alpha virt. eigenvalues -- 0.29158 0.29500 0.30909 0.31425 0.32145 Alpha virt. eigenvalues -- 0.32730 0.34166 0.37389 0.37770 0.38520 Alpha virt. eigenvalues -- 0.40961 0.43232 0.45323 0.46186 0.48586 Alpha virt. eigenvalues -- 0.53000 0.57165 0.70818 0.72088 0.72498 Alpha virt. eigenvalues -- 0.73458 0.75798 0.77860 0.84516 0.84678 Alpha virt. eigenvalues -- 0.86610 0.88239 0.91563 0.93659 0.94083 Alpha virt. eigenvalues -- 0.95696 0.97163 1.00135 1.02516 1.06018 Alpha virt. eigenvalues -- 1.06379 1.10010 1.11258 1.13541 1.15406 Alpha virt. eigenvalues -- 1.16115 1.17569 1.18058 1.18317 1.19920 Alpha virt. eigenvalues -- 1.20285 1.22268 1.23019 1.23190 1.26229 Alpha virt. eigenvalues -- 1.26863 1.29801 1.31348 1.33174 1.35126 Alpha virt. eigenvalues -- 1.36613 1.39875 1.43535 1.54308 1.56163 Alpha virt. eigenvalues -- 1.59286 1.62113 1.66525 1.70977 1.75975 Alpha virt. eigenvalues -- 1.81388 1.83398 1.88517 1.90692 1.97699 Alpha virt. eigenvalues -- 2.01162 2.01987 2.04527 2.07419 2.10241 Alpha virt. eigenvalues -- 2.11549 2.13739 2.19651 2.21331 2.22060 Alpha virt. eigenvalues -- 2.23822 2.27997 2.29341 2.33233 2.34968 Alpha virt. eigenvalues -- 2.35333 2.38256 2.41015 2.44556 2.48377 Alpha virt. eigenvalues -- 2.55956 2.61554 2.63307 2.66150 2.68529 Alpha virt. eigenvalues -- 2.71096 2.73875 2.76691 2.79656 2.82054 Alpha virt. eigenvalues -- 2.89464 2.91400 2.94679 2.99453 3.01657 Alpha virt. eigenvalues -- 3.12462 3.14315 3.15746 3.24940 3.36224 Alpha virt. eigenvalues -- 3.44792 4.22175 4.35345 4.54657 4.64493 Alpha virt. eigenvalues -- 4.68516 4.76779 4.85048 4.97585 5.11668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.144151 0.329209 -0.026403 -0.003056 -0.001341 0.001860 2 C 0.329209 5.191869 0.339369 -0.087263 -0.004549 -0.077957 3 C -0.026403 0.339369 4.137901 0.275584 -0.021763 0.573603 4 O -0.003056 -0.087263 0.275584 8.389787 0.241831 -0.064483 5 H -0.001341 -0.004549 -0.021763 0.241831 0.237877 0.002483 6 O 0.001860 -0.077957 0.573603 -0.064483 0.002483 8.188122 7 N -0.068538 0.227796 -0.046905 -0.011930 0.026118 0.002021 8 H 0.006081 -0.040422 -0.000559 0.002876 -0.004105 0.000023 9 H -0.004221 -0.022753 0.003571 0.000302 0.000355 -0.000064 10 H -0.046301 0.415029 -0.046271 0.002660 0.001053 0.002417 11 C 0.345366 -0.054275 -0.004197 0.000198 0.000036 -0.001592 12 C -0.053867 0.004327 0.000000 0.000001 -0.000001 0.000158 13 H 0.004391 -0.000074 0.000001 0.000000 0.000000 0.000000 14 H -0.004340 -0.000089 0.000002 0.000000 0.000000 0.000001 15 H -0.003716 -0.000096 -0.000003 0.000000 0.000000 -0.000002 16 H -0.046540 -0.003978 -0.000392 -0.000007 -0.000001 0.000136 17 H -0.037132 -0.005244 0.003667 -0.000039 -0.000004 0.003962 18 C 0.318375 -0.053861 -0.013336 0.003914 0.000205 -0.001380 19 H -0.031786 0.004521 0.000000 0.000081 -0.000004 -0.000012 20 H -0.039731 -0.006003 0.005913 -0.001027 0.000049 0.000264 21 H -0.039605 -0.004274 -0.001828 0.000518 0.001164 0.000019 22 H 0.414272 -0.050028 0.004759 -0.000141 0.000015 -0.000108 7 8 9 10 11 12 1 C -0.068538 0.006081 -0.004221 -0.046301 0.345366 -0.053867 2 C 0.227796 -0.040422 -0.022753 0.415029 -0.054275 0.004327 3 C -0.046905 -0.000559 0.003571 -0.046271 -0.004197 0.000000 4 O -0.011930 0.002876 0.000302 0.002660 0.000198 0.000001 5 H 0.026118 -0.004105 0.000355 0.001053 0.000036 -0.000001 6 O 0.002021 0.000023 -0.000064 0.002417 -0.001592 0.000158 7 N 7.186187 0.321657 0.322784 -0.038788 0.003349 -0.000054 8 H 0.321657 0.359081 -0.018147 -0.002530 -0.000131 0.000002 9 H 0.322784 -0.018147 0.325323 -0.002017 -0.000082 -0.000009 10 H -0.038788 -0.002530 -0.002017 0.491846 -0.000223 0.000055 11 C 0.003349 -0.000131 -0.000082 -0.000223 5.104519 0.328772 12 C -0.000054 0.000002 -0.000009 0.000055 0.328772 5.117629 13 H 0.000000 0.000000 0.000000 -0.000006 -0.036503 0.396175 14 H 0.000000 0.000000 0.000000 -0.000003 -0.035185 0.392683 15 H -0.000003 0.000000 -0.000001 0.000011 -0.039839 0.390592 16 H 0.000020 -0.000006 0.000010 0.003197 0.404885 -0.039710 17 H -0.000061 0.000004 0.000002 0.000215 0.393843 -0.037473 18 C -0.005637 -0.000195 0.000290 0.004701 -0.057153 -0.002921 19 H -0.000097 0.000005 -0.000028 -0.000055 -0.003021 -0.000089 20 H 0.000587 -0.000011 0.000005 -0.000103 -0.003142 -0.000225 21 H 0.004631 -0.000108 0.000015 0.000151 0.004198 -0.000005 22 H -0.003848 -0.000022 0.003339 -0.003212 -0.040580 -0.004513 13 14 15 16 17 18 1 C 0.004391 -0.004340 -0.003716 -0.046540 -0.037132 0.318375 2 C -0.000074 -0.000089 -0.000096 -0.003978 -0.005244 -0.053861 3 C 0.000001 0.000002 -0.000003 -0.000392 0.003667 -0.013336 4 O 0.000000 0.000000 0.000000 -0.000007 -0.000039 0.003914 5 H 0.000000 0.000000 0.000000 -0.000001 -0.000004 0.000205 6 O 0.000000 0.000001 -0.000002 0.000136 0.003962 -0.001380 7 N 0.000000 0.000000 -0.000003 0.000020 -0.000061 -0.005637 8 H 0.000000 0.000000 0.000000 -0.000006 0.000004 -0.000195 9 H 0.000000 0.000000 -0.000001 0.000010 0.000002 0.000290 10 H -0.000006 -0.000003 0.000011 0.003197 0.000215 0.004701 11 C -0.036503 -0.035185 -0.039839 0.404885 0.393843 -0.057153 12 C 0.396175 0.392683 0.390592 -0.039710 -0.037473 -0.002921 13 H 0.528536 -0.027210 -0.026962 -0.003527 -0.002067 -0.000022 14 H -0.027210 0.535954 -0.028622 0.003830 -0.002778 0.000547 15 H -0.026962 -0.028622 0.543376 -0.002098 0.003845 0.000047 16 H -0.003527 0.003830 -0.002098 0.545421 -0.027159 0.004588 17 H -0.002067 -0.002778 0.003845 -0.027159 0.524501 -0.003775 18 C -0.000022 0.000547 0.000047 0.004588 -0.003775 5.185764 19 H 0.000036 -0.001242 0.000297 -0.000102 0.000069 0.394624 20 H -0.000027 0.000251 0.000054 0.000005 0.003276 0.387087 21 H 0.000002 0.000040 -0.000032 -0.000087 -0.000089 0.394663 22 H -0.000058 0.000256 0.003173 -0.001538 0.004248 -0.041127 19 20 21 22 1 C -0.031786 -0.039731 -0.039605 0.414272 2 C 0.004521 -0.006003 -0.004274 -0.050028 3 C 0.000000 0.005913 -0.001828 0.004759 4 O 0.000081 -0.001027 0.000518 -0.000141 5 H -0.000004 0.000049 0.001164 0.000015 6 O -0.000012 0.000264 0.000019 -0.000108 7 N -0.000097 0.000587 0.004631 -0.003848 8 H 0.000005 -0.000011 -0.000108 -0.000022 9 H -0.000028 0.000005 0.000015 0.003339 10 H -0.000055 -0.000103 0.000151 -0.003212 11 C -0.003021 -0.003142 0.004198 -0.040580 12 C -0.000089 -0.000225 -0.000005 -0.004513 13 H 0.000036 -0.000027 0.000002 -0.000058 14 H -0.001242 0.000251 0.000040 0.000256 15 H 0.000297 0.000054 -0.000032 0.003173 16 H -0.000102 0.000005 -0.000087 -0.001538 17 H 0.000069 0.003276 -0.000089 0.004248 18 C 0.394624 0.387087 0.394663 -0.041127 19 H 0.507014 -0.025623 -0.023256 -0.003958 20 H -0.025623 0.534265 -0.026161 0.004185 21 H -0.023256 -0.026161 0.507835 -0.001331 22 H -0.003958 0.004185 -0.001331 0.533706 Mulliken charges: 1 1 C -0.157130 2 C -0.101253 3 C 0.817286 4 O -0.749804 5 H 0.520581 6 O -0.629471 7 N -0.919289 8 H 0.376509 9 H 0.391328 10 H 0.218174 11 C -0.309242 12 C -0.491527 13 H 0.167316 14 H 0.165906 15 H 0.159979 16 H 0.163053 17 H 0.178190 18 C -0.515396 19 H 0.182626 20 H 0.166111 21 H 0.183542 22 H 0.182512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025382 2 C 0.116921 3 C 0.817286 4 O -0.229223 6 O -0.629471 7 N -0.151453 11 C 0.032000 12 C 0.001674 18 C 0.016883 Electronic spatial extent (au): = 1373.5846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7161 Y= -5.5956 Z= -2.5694 Tot= 6.1988 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.7088 YY= -63.5667 ZZ= -53.5199 XY= 7.5038 XZ= 4.4669 YZ= 3.3165 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8896 YY= -5.9683 ZZ= 4.0786 XY= 7.5038 XZ= 4.4669 YZ= 3.3165 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.8797 YYY= -20.7768 ZZZ= -7.4830 XYY= 3.5535 XXY= -15.1015 XXZ= -10.7959 XZZ= -7.7764 YZZ= -6.1709 YYZ= -6.4324 XYZ= -1.6195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1102.2549 YYYY= -438.0032 ZZZZ= -259.3824 XXXY= 39.3882 XXXZ= 21.7135 YYYX= 17.9885 YYYZ= 28.8895 ZZZX= 5.6098 ZZZY= 11.0435 XXYY= -253.2116 XXZZ= -220.8853 YYZZ= -99.3000 XXYZ= -0.9441 YYXZ= 4.7974 ZZXY= 9.3922 N-N= 4.960093997584D+02 E-N=-2.020190271822D+03 KE= 4.379633529180D+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 -0.001428372 -0.000288608 -0.000374575 2 6 -0.002765643 0.013991054 -0.005472869 3 6 -0.000921712 -0.000593699 0.000854843 4 8 0.007213533 0.004036671 0.000611707 5 1 -0.000603984 -0.005094101 -0.002158516 6 8 -0.001564516 -0.008511744 0.001614216 7 7 0.005694271 -0.000125658 0.003695831 8 1 -0.005036306 0.003358326 0.002519358 9 1 0.000301518 -0.004687272 -0.001220748 10 1 -0.001202369 -0.001307200 0.000074821 11 6 0.000213181 0.000279781 0.000326018 12 6 -0.000154591 -0.000275071 -0.000025988 13 1 0.000031781 -0.000053432 0.000130087 14 1 0.000029352 0.000030725 -0.000014491 15 1 0.000022542 0.000023282 -0.000005027 16 1 0.000005997 -0.000080648 -0.000011929 17 1 -0.000072443 -0.000025895 0.000059928 18 6 0.000513138 0.000791304 0.000297065 19 1 -0.000091334 -0.000373602 0.000450311 20 1 0.000027300 -0.000027812 -0.000024570 21 1 -0.000264552 -0.001051844 -0.000902922 22 1 0.000053209 -0.000014556 -0.000422551 ------------------------------------------------------------------- Cartesian Forces: Max 0.013991054 RMS 0.002845527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009226235 RMS 0.002255983 Search for a local minimum. Step number 1 out of a maximum of 118 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 0.00350 0.00394 0.00400 0.00589 Eigenvalues --- 0.00837 0.01013 0.02318 0.03201 0.03473 Eigenvalues --- 0.04607 0.04719 0.04757 0.04827 0.05018 Eigenvalues --- 0.05247 0.05470 0.05579 0.05594 0.05601 Eigenvalues --- 0.06289 0.08455 0.12292 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17036 0.17185 0.17410 Eigenvalues --- 0.18522 0.21918 0.24998 0.25000 0.27870 Eigenvalues --- 0.29293 0.29600 0.29640 0.31014 0.33488 Eigenvalues --- 0.33578 0.33955 0.34120 0.34191 0.34240 Eigenvalues --- 0.34343 0.34481 0.34483 0.34600 0.36391 Eigenvalues --- 0.44225 0.44277 0.50960 0.54467 0.93684 RFO step: Lambda=-7.87658304D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09207910 RMS(Int)= 0.00658225 Iteration 2 RMS(Cart)= 0.00952023 RMS(Int)= 0.00031279 Iteration 3 RMS(Cart)= 0.00007401 RMS(Int)= 0.00030714 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92424 0.00052 0.00000 0.00181 0.00181 2.92604 R2 2.89396 -0.00024 0.00000 -0.00078 -0.00078 2.89318 R3 2.88769 0.00067 0.00000 0.00220 0.00220 2.88989 R4 2.08048 0.00006 0.00000 0.00017 0.00017 2.08065 R5 2.85986 0.00418 0.00000 0.01316 0.01316 2.87302 R6 2.76774 0.00232 0.00000 0.00625 0.00625 2.77400 R7 2.08202 -0.00066 0.00000 -0.00192 -0.00192 2.08010 R8 2.55609 0.00242 0.00000 0.00437 0.00437 2.56046 R9 2.31280 -0.00779 0.00000 -0.00824 -0.00824 2.30456 R10 1.85609 0.00389 0.00000 0.00751 0.00751 1.86359 R11 1.92824 0.00233 0.00000 0.00517 0.00517 1.93341 R12 1.92887 -0.00065 0.00000 -0.00144 -0.00144 1.92742 R13 2.88687 -0.00009 0.00000 -0.00031 -0.00031 2.88656 R14 2.07405 -0.00007 0.00000 -0.00019 -0.00019 2.07386 R15 2.07009 -0.00006 0.00000 -0.00017 -0.00017 2.06992 R16 2.06754 -0.00008 0.00000 -0.00024 -0.00024 2.06731 R17 2.06523 0.00001 0.00000 0.00002 0.00002 2.06524 R18 2.06928 -0.00003 0.00000 -0.00008 -0.00008 2.06920 R19 2.06527 -0.00037 0.00000 -0.00106 -0.00106 2.06420 R20 2.07128 0.00002 0.00000 0.00005 0.00005 2.07134 R21 2.06330 0.00052 0.00000 0.00148 0.00148 2.06478 A1 1.95347 -0.00080 0.00000 -0.00507 -0.00506 1.94841 A2 1.94465 0.00055 0.00000 0.00263 0.00262 1.94727 A3 1.82783 0.00036 0.00000 0.00579 0.00579 1.83361 A4 1.96514 0.00011 0.00000 -0.00107 -0.00107 1.96407 A5 1.87454 0.00012 0.00000 -0.00028 -0.00028 1.87427 A6 1.89042 -0.00032 0.00000 -0.00150 -0.00151 1.88890 A7 1.92107 -0.00008 0.00000 -0.00430 -0.00455 1.91652 A8 1.91056 0.00419 0.00000 0.01113 0.01077 1.92133 A9 1.87733 -0.00131 0.00000 0.00682 0.00668 1.88401 A10 1.94627 -0.00581 0.00000 -0.04403 -0.04399 1.90228 A11 1.82893 0.00393 0.00000 0.04167 0.04157 1.87050 A12 1.97712 -0.00088 0.00000 -0.00916 -0.00886 1.96825 A13 1.98495 0.00885 0.00000 0.03387 0.03233 2.01728 A14 2.16045 0.00035 0.00000 0.00092 -0.00069 2.15976 A15 2.13767 -0.00923 0.00000 -0.03626 -0.03775 2.09992 A16 1.84681 0.00492 0.00000 0.02928 0.02928 1.87609 A17 1.91016 -0.00106 0.00000 -0.00737 -0.00734 1.90283 A18 1.87570 0.00568 0.00000 0.03273 0.03276 1.90846 A19 1.84320 -0.00239 0.00000 -0.01677 -0.01670 1.82650 A20 1.97789 -0.00029 0.00000 -0.00139 -0.00139 1.97650 A21 1.89716 0.00006 0.00000 0.00001 0.00001 1.89717 A22 1.90712 0.00005 0.00000 -0.00006 -0.00006 1.90706 A23 1.90295 0.00012 0.00000 0.00071 0.00071 1.90366 A24 1.91723 0.00012 0.00000 0.00064 0.00064 1.91787 A25 1.85752 -0.00004 0.00000 0.00018 0.00018 1.85771 A26 1.93045 -0.00019 0.00000 -0.00134 -0.00134 1.92912 A27 1.95090 0.00004 0.00000 0.00028 0.00028 1.95118 A28 1.93440 0.00006 0.00000 0.00052 0.00052 1.93492 A29 1.87796 0.00004 0.00000 -0.00009 -0.00009 1.87786 A30 1.88256 0.00006 0.00000 0.00026 0.00026 1.88282 A31 1.88505 0.00000 0.00000 0.00039 0.00039 1.88544 A32 1.93777 -0.00004 0.00000 -0.00185 -0.00184 1.93593 A33 1.93189 -0.00002 0.00000 0.00130 0.00129 1.93319 A34 1.92848 0.00116 0.00000 0.00707 0.00706 1.93554 A35 1.87939 0.00000 0.00000 -0.00032 -0.00032 1.87907 A36 1.89002 -0.00095 0.00000 -0.00838 -0.00837 1.88165 A37 1.89473 -0.00020 0.00000 0.00185 0.00183 1.89656 D1 -1.26433 -0.00273 0.00000 -0.02463 -0.02467 -1.28900 D2 2.87378 0.00181 0.00000 0.02590 0.02600 2.89978 D3 0.71874 0.00116 0.00000 0.02598 0.02592 0.74466 D4 0.95347 -0.00278 0.00000 -0.02799 -0.02803 0.92544 D5 -1.19161 0.00176 0.00000 0.02254 0.02263 -1.16897 D6 2.93654 0.00111 0.00000 0.02262 0.02255 2.95909 D7 2.99338 -0.00268 0.00000 -0.02515 -0.02518 2.96821 D8 0.84831 0.00186 0.00000 0.02538 0.02549 0.87380 D9 -1.30673 0.00120 0.00000 0.02546 0.02541 -1.28132 D10 -2.97983 0.00000 0.00000 -0.00405 -0.00405 -2.98387 D11 -0.86121 0.00000 0.00000 -0.00406 -0.00406 -0.86526 D12 1.15921 0.00001 0.00000 -0.00387 -0.00386 1.15535 D13 1.09665 -0.00017 0.00000 -0.00261 -0.00262 1.09403 D14 -3.06792 -0.00017 0.00000 -0.00262 -0.00263 -3.07054 D15 -1.04750 -0.00016 0.00000 -0.00243 -0.00243 -1.04993 D16 -0.98291 0.00009 0.00000 0.00006 0.00006 -0.98285 D17 1.13571 0.00009 0.00000 0.00005 0.00005 1.13577 D18 -3.12705 0.00010 0.00000 0.00024 0.00024 -3.12681 D19 2.90266 0.00035 0.00000 0.01282 0.01282 2.91548 D20 -1.29421 0.00031 0.00000 0.01207 0.01206 -1.28215 D21 0.80526 0.00080 0.00000 0.01988 0.01988 0.82514 D22 -1.16909 -0.00019 0.00000 0.00728 0.00727 -1.16182 D23 0.91723 -0.00024 0.00000 0.00653 0.00652 0.92374 D24 3.01669 0.00026 0.00000 0.01433 0.01434 3.03103 D25 0.90120 -0.00019 0.00000 0.00529 0.00529 0.90649 D26 2.98751 -0.00024 0.00000 0.00454 0.00454 2.99205 D27 -1.19621 0.00026 0.00000 0.01235 0.01236 -1.18385 D28 -1.81091 0.00271 0.00000 0.21533 0.21549 -1.59542 D29 1.31483 0.00082 0.00000 0.11194 0.11163 1.42646 D30 0.31305 0.00405 0.00000 0.19686 0.19749 0.51054 D31 -2.84439 0.00217 0.00000 0.09347 0.09363 -2.75076 D32 2.45839 0.00218 0.00000 0.18732 0.18724 2.64562 D33 -0.69905 0.00030 0.00000 0.08394 0.08337 -0.61568 D34 3.10857 0.00244 0.00000 0.16705 0.16716 -3.00746 D35 -1.18113 0.00211 0.00000 0.16095 0.16102 -1.02011 D36 0.97853 0.00353 0.00000 0.19407 0.19419 1.17272 D37 2.97202 0.00319 0.00000 0.18797 0.18805 -3.12312 D38 -1.07964 0.00314 0.00000 0.17752 0.17735 -0.90229 D39 0.91385 0.00280 0.00000 0.17142 0.17121 1.08506 D40 0.00000 0.00178 0.00000 0.03487 0.03578 0.03578 D41 -3.12598 0.00354 0.00000 0.13636 0.13546 -2.99052 D42 3.04974 0.00002 0.00000 0.00029 0.00029 3.05002 D43 -1.14128 -0.00004 0.00000 -0.00055 -0.00055 -1.14182 D44 0.96259 0.00003 0.00000 0.00050 0.00050 0.96309 D45 0.93437 0.00005 0.00000 0.00070 0.00070 0.93507 D46 3.02655 0.00000 0.00000 -0.00014 -0.00014 3.02641 D47 -1.15278 0.00007 0.00000 0.00091 0.00091 -1.15187 D48 -1.09490 -0.00003 0.00000 -0.00029 -0.00029 -1.09519 D49 0.99728 -0.00008 0.00000 -0.00113 -0.00113 0.99615 D50 3.10114 -0.00002 0.00000 -0.00008 -0.00008 3.10106 Item Value Threshold Converged? Maximum Force 0.009226 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.590781 0.001800 NO RMS Displacement 0.093764 0.001200 NO Predicted change in Energy=-5.406658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012921 0.011620 0.023996 2 6 0 -0.021013 0.041253 1.572086 3 6 0 1.406001 0.008109 2.095491 4 8 0 1.907948 -1.224763 2.348339 5 1 0 1.217833 -1.882982 2.097295 6 8 0 2.122255 0.992101 2.172760 7 7 0 -0.748700 -1.121567 2.094729 8 1 0 -0.855635 -1.020578 3.107216 9 1 0 -1.702174 -1.114193 1.732612 10 1 0 -0.461875 0.998209 1.890693 11 6 0 0.426838 1.355058 -0.564017 12 6 0 0.240072 1.440710 -2.077637 13 1 0 0.479212 2.445759 -2.437447 14 1 0 0.888008 0.737513 -2.606862 15 1 0 -0.796145 1.221844 -2.355695 16 1 0 -0.152223 2.155062 -0.085418 17 1 0 1.476225 1.535813 -0.307275 18 6 0 0.810746 -1.160280 -0.511607 19 1 0 0.627881 -1.310409 -1.578005 20 1 0 1.882895 -0.973443 -0.381097 21 1 0 0.551837 -2.087256 0.005623 22 1 0 -1.063753 -0.145677 -0.264591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548396 0.000000 3 C 2.510865 1.520335 0.000000 4 O 3.258980 2.434390 1.354938 0.000000 5 H 3.066405 2.348035 1.900431 0.986172 0.000000 6 O 3.183946 2.420438 1.219521 2.234108 3.014926 7 N 2.472533 1.467936 2.432880 2.670720 2.108794 8 H 3.358847 2.044677 2.682682 2.873148 2.462307 9 H 2.653375 2.046247 3.324453 3.663922 3.041459 10 H 2.158582 1.100742 2.123958 3.281326 3.341461 11 C 1.531005 2.547468 3.137836 4.163049 4.265344 12 C 2.554049 3.917541 4.563631 5.429163 5.425219 13 H 3.496560 4.701939 5.229589 6.198207 6.312484 14 H 2.874023 4.332979 4.786698 5.426308 5.394893 15 H 2.782267 4.173977 5.112304 5.951969 5.790092 16 H 2.150749 2.689372 3.434215 4.646578 4.790312 17 H 2.156493 2.829740 2.848173 3.854795 4.187706 18 C 1.529263 2.545051 2.918291 3.063870 2.737588 19 H 2.173659 3.488715 3.979766 4.130627 3.766127 20 H 2.174527 2.910224 2.706356 2.741096 2.722498 21 H 2.173607 2.704167 3.080211 2.840994 2.204625 22 H 1.101032 2.120291 3.419550 4.101565 3.715154 6 7 8 9 10 6 O 0.000000 7 N 3.565959 0.000000 8 H 3.713747 1.023116 0.000000 9 H 4.388218 1.019948 1.617074 0.000000 10 H 2.599486 2.148802 2.389660 2.454704 0.000000 11 C 3.239773 3.818965 4.557011 3.988032 2.634911 12 C 4.670090 4.995155 5.843049 4.981751 4.054156 13 H 5.105558 5.896966 6.673875 5.900940 4.659812 14 H 4.942972 5.314128 6.227510 5.382276 4.702994 15 H 5.392286 5.029920 5.905539 4.795019 4.265391 16 H 3.409560 3.980593 4.557674 4.049149 2.310673 17 H 2.619838 4.216821 4.861220 4.613663 2.979314 18 C 3.682204 3.037492 3.986506 3.369482 3.471265 19 H 4.647897 3.926781 4.923019 4.053127 4.306872 20 H 3.231539 3.616206 4.435099 4.164168 3.813973 21 H 4.079845 2.643542 3.569127 3.001651 3.755156 22 H 4.169636 2.572549 3.489678 2.309637 2.513161 11 12 13 14 15 11 C 0.000000 12 C 1.527502 0.000000 13 H 2.168435 1.093972 0.000000 14 H 2.183405 1.092880 1.764630 0.000000 15 H 2.173371 1.094972 1.769516 1.770320 0.000000 16 H 1.097440 2.152470 2.452602 3.073956 2.537654 17 H 1.095355 2.161319 2.521839 2.504273 3.075430 18 C 2.545007 3.089218 4.101499 2.828018 3.414275 19 H 2.858899 2.822886 3.856105 2.306556 3.007483 20 H 2.752359 3.377166 4.229639 2.978457 3.986926 21 H 3.491367 4.108980 5.149961 3.862306 4.282875 22 H 2.136287 2.739291 3.717201 3.174213 2.512855 16 17 18 19 20 16 H 0.000000 17 H 1.756284 0.000000 18 C 3.478568 2.784516 0.000000 19 H 3.853033 3.230391 1.092329 0.000000 20 H 3.743885 2.543068 1.096104 1.766691 0.000000 21 H 4.301308 3.752203 1.092632 1.765545 1.778159 22 H 2.481206 3.046427 2.145736 2.437885 3.062924 21 22 21 H 0.000000 22 H 2.540251 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 0.757340 -0.585417 -0.129493 2 6 0 -0.620758 -0.351150 -0.795447 3 6 0 -1.365752 0.753434 -0.063123 4 8 0 -2.176018 0.345075 0.943142 5 1 0 -2.086168 -0.634197 1.017210 6 8 0 -1.174444 1.942399 -0.255461 7 7 0 -1.420387 -1.581161 -0.745461 8 1 0 -2.270573 -1.448960 -1.299061 9 1 0 -0.917352 -2.330724 -1.220230 10 1 0 -0.445191 0.001427 -1.823308 11 6 0 1.740403 0.542351 -0.454610 12 6 0 3.169129 0.245518 -0.003064 13 1 0 3.849048 1.034405 -0.337941 14 1 0 3.246011 0.183181 1.085325 15 1 0 3.521653 -0.702502 -0.422528 16 1 0 1.734968 0.712187 -1.538815 17 1 0 1.389443 1.471865 0.006512 18 6 0 0.621073 -0.828736 1.374127 19 1 0 1.553217 -1.214699 1.792843 20 1 0 0.381821 0.103581 1.898520 21 1 0 -0.165611 -1.558186 1.581194 22 1 0 1.146529 -1.505039 -0.593281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3252014 1.1091183 0.9745090 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 496.2680121610 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= 2.50D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001965 -0.003443 -0.005003 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= 7087107. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 147. Iteration 1 A*A^-1 deviation from orthogonality is 7.02D-15 for 1270 757. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-12 for 1406 1281. Error on total polarization charges = 0.00642 SCF Done: E(RHF) = -438.968987544 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0023 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= 218592573 words. Actual scratch disk usage= 195343165 words. GetIJB would need an additional 46504727 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 = 0.5329788544D-01 E2= -0.1680993954D+00 alpha-beta T2 = 0.3037996017D+00 E2= -0.9719490119D+00 beta-beta T2 = 0.5329788544D-01 E2= -0.1680993954D+00 ANorm= 0.1187600679D+01 E2 = -0.1308147803D+01 EUMP2 = -0.44027713534687D+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=4.38D-03 Max=8.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.77D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-04 Max=6.64D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.76D-05 Max=7.47D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.82D-05 Max=2.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.30D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.93D-06 Max=5.15D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.56D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.98D-07 Max=5.18D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.12D-08 Max=8.24D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.53D-08 Max=2.44D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.38D-09 Max=9.33D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.48D-09 Max=1.61D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.66D-10 Max=4.04D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.27D-10 Max=1.17D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.56D-11 Max=1.94D-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 -0.000466251 -0.001392748 0.000833306 2 6 -0.003677808 0.002323419 0.002253655 3 6 0.002781895 -0.003258477 -0.011429355 4 8 -0.000504804 -0.000112490 -0.000037625 5 1 -0.003870731 0.002982335 0.005445745 6 8 -0.000351013 0.002866247 0.005306387 7 7 0.002682714 -0.002078128 0.003097714 8 1 0.000738067 -0.000311754 -0.000937319 9 1 0.000572603 -0.000778488 -0.003068445 10 1 0.002352663 -0.000260301 0.000288462 11 6 -0.000071410 0.000061216 0.000484168 12 6 0.000237833 0.000046648 -0.000148762 13 1 -0.000006912 -0.000012257 0.000022895 14 1 -0.000013556 0.000093059 0.000019003 15 1 0.000042261 0.000017643 0.000116636 16 1 -0.000022705 -0.000168788 -0.000083921 17 1 0.000511675 0.000074187 0.000185832 18 6 0.000600337 0.001045084 -0.001063369 19 1 -0.000342891 -0.000200187 0.000057930 20 1 -0.000565178 -0.000400265 -0.000282160 21 1 -0.000571383 -0.000621865 -0.001476307 22 1 -0.000055406 0.000085908 0.000415530 ------------------------------------------------------------------- Cartesian Forces: Max 0.011429355 RMS 0.002173791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008605344 RMS 0.001928801 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.72D-03 DEPred=-5.41D-03 R= 3.19D-01 Trust test= 3.19D-01 RLast= 6.10D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00350 0.00392 0.00400 0.00629 Eigenvalues --- 0.00762 0.01563 0.03197 0.03480 0.03668 Eigenvalues --- 0.04604 0.04725 0.04754 0.04829 0.04998 Eigenvalues --- 0.05406 0.05468 0.05583 0.05600 0.05613 Eigenvalues --- 0.06438 0.08442 0.12283 0.14769 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16133 0.16655 0.17171 0.17580 Eigenvalues --- 0.18943 0.21922 0.24688 0.26143 0.27890 Eigenvalues --- 0.29293 0.29596 0.29640 0.31089 0.33494 Eigenvalues --- 0.33578 0.33956 0.34127 0.34197 0.34240 Eigenvalues --- 0.34343 0.34480 0.34483 0.34598 0.36336 Eigenvalues --- 0.44229 0.44279 0.50858 0.54654 0.93408 RFO step: Lambda=-3.76714689D-03 EMin= 2.26504116D-03 Quartic linear search produced a step of -0.36248. Iteration 1 RMS(Cart)= 0.08237223 RMS(Int)= 0.00377017 Iteration 2 RMS(Cart)= 0.00554414 RMS(Int)= 0.00082400 Iteration 3 RMS(Cart)= 0.00001812 RMS(Int)= 0.00082387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92604 0.00095 -0.00066 0.00360 0.00294 2.92899 R2 2.89318 0.00006 0.00028 -0.00058 -0.00030 2.89288 R3 2.88989 0.00063 -0.00080 0.00321 0.00241 2.89230 R4 2.08065 -0.00007 -0.00006 0.00003 -0.00003 2.08062 R5 2.87302 -0.00213 -0.00477 0.00776 0.00300 2.87601 R6 2.77400 0.00020 -0.00227 0.00593 0.00366 2.77766 R7 2.08010 -0.00108 0.00070 -0.00361 -0.00292 2.07718 R8 2.56046 -0.00323 -0.00158 0.00044 -0.00114 2.55932 R9 2.30456 0.00244 0.00299 -0.00586 -0.00287 2.30169 R10 1.86359 -0.00067 -0.00272 0.00596 0.00324 1.86683 R11 1.93341 -0.00103 -0.00187 0.00326 0.00139 1.93480 R12 1.92742 0.00055 0.00052 -0.00057 -0.00004 1.92738 R13 2.88656 -0.00003 0.00011 -0.00034 -0.00022 2.88634 R14 2.07386 -0.00015 0.00007 -0.00043 -0.00036 2.07350 R15 2.06992 0.00055 0.00006 0.00078 0.00084 2.07077 R16 2.06731 -0.00002 0.00009 -0.00025 -0.00016 2.06714 R17 2.06524 -0.00007 -0.00001 -0.00011 -0.00011 2.06513 R18 2.06920 -0.00007 0.00003 -0.00020 -0.00017 2.06903 R19 2.06420 0.00003 0.00038 -0.00090 -0.00052 2.06368 R20 2.07134 -0.00065 -0.00002 -0.00107 -0.00109 2.07024 R21 2.06478 -0.00003 -0.00054 0.00127 0.00073 2.06551 A1 1.94841 -0.00329 0.00184 -0.01360 -0.01178 1.93663 A2 1.94727 0.00492 -0.00095 0.02153 0.02060 1.96787 A3 1.83361 -0.00062 -0.00210 0.00191 -0.00020 1.83341 A4 1.96407 -0.00116 0.00039 -0.00311 -0.00268 1.96138 A5 1.87427 0.00152 0.00010 0.00011 0.00018 1.87444 A6 1.88890 -0.00141 0.00055 -0.00725 -0.00673 1.88218 A7 1.91652 0.00381 0.00165 0.00484 0.00647 1.92299 A8 1.92133 -0.00096 -0.00391 0.00771 0.00384 1.92517 A9 1.88401 -0.00183 -0.00242 -0.00171 -0.00419 1.87983 A10 1.90228 -0.00300 0.01594 -0.05033 -0.03434 1.86794 A11 1.87050 -0.00114 -0.01507 0.02810 0.01316 1.88366 A12 1.96825 0.00325 0.00321 0.01244 0.01561 1.98386 A13 2.01728 -0.00550 -0.01172 0.02290 0.00634 2.02363 A14 2.15976 0.00251 0.00025 0.01164 0.00700 2.16676 A15 2.09992 0.00357 0.01368 -0.01827 -0.00939 2.09053 A16 1.87609 -0.00573 -0.01061 0.00542 -0.00520 1.87089 A17 1.90283 0.00045 0.00266 -0.00191 0.00071 1.90353 A18 1.90846 -0.00125 -0.01187 0.02772 0.01580 1.92425 A19 1.82650 0.00151 0.00605 -0.00269 0.00327 1.82977 A20 1.97650 0.00047 0.00050 0.00007 0.00057 1.97707 A21 1.89717 -0.00020 0.00000 -0.00057 -0.00057 1.89660 A22 1.90706 -0.00015 0.00002 -0.00054 -0.00051 1.90654 A23 1.90366 -0.00007 -0.00026 0.00074 0.00049 1.90415 A24 1.91787 -0.00017 -0.00023 0.00008 -0.00015 1.91772 A25 1.85771 0.00010 -0.00007 0.00023 0.00016 1.85787 A26 1.92912 -0.00001 0.00048 -0.00127 -0.00078 1.92833 A27 1.95118 0.00006 -0.00010 0.00052 0.00041 1.95160 A28 1.93492 -0.00014 -0.00019 -0.00006 -0.00025 1.93467 A29 1.87786 -0.00002 0.00003 -0.00012 -0.00008 1.87778 A30 1.88282 0.00006 -0.00009 0.00031 0.00022 1.88304 A31 1.88544 0.00006 -0.00014 0.00064 0.00050 1.88594 A32 1.93593 -0.00061 0.00067 -0.00563 -0.00495 1.93098 A33 1.93319 0.00063 -0.00047 0.00512 0.00463 1.93781 A34 1.93554 0.00100 -0.00256 0.00997 0.00739 1.94293 A35 1.87907 -0.00004 0.00012 -0.00060 -0.00047 1.87860 A36 1.88165 -0.00087 0.00304 -0.01385 -0.01080 1.87084 A37 1.89656 -0.00017 -0.00066 0.00437 0.00365 1.90021 D1 -1.28900 0.00008 0.00894 0.02962 0.03857 -1.25043 D2 2.89978 0.00198 -0.00942 0.08393 0.07450 2.97428 D3 0.74466 -0.00024 -0.00939 0.06480 0.05545 0.80011 D4 0.92544 -0.00018 0.01016 0.03175 0.04188 0.96731 D5 -1.16897 0.00172 -0.00820 0.08606 0.07781 -1.09117 D6 2.95909 -0.00050 -0.00817 0.06693 0.05875 3.01785 D7 2.96821 0.00026 0.00913 0.03510 0.04424 3.01244 D8 0.87380 0.00217 -0.00924 0.08941 0.08017 0.95396 D9 -1.28132 -0.00006 -0.00921 0.07028 0.06111 -1.22021 D10 -2.98387 0.00145 0.00147 -0.00094 0.00052 -2.98336 D11 -0.86526 0.00152 0.00147 -0.00036 0.00110 -0.86416 D12 1.15535 0.00145 0.00140 -0.00070 0.00070 1.15604 D13 1.09403 -0.00159 0.00095 -0.01644 -0.01550 1.07853 D14 -3.07054 -0.00151 0.00095 -0.01586 -0.01491 -3.08546 D15 -1.04993 -0.00159 0.00088 -0.01620 -0.01532 -1.06525 D16 -0.98285 -0.00015 -0.00002 -0.00576 -0.00577 -0.98862 D17 1.13577 -0.00008 -0.00002 -0.00517 -0.00518 1.13058 D18 -3.12681 -0.00015 -0.00009 -0.00551 -0.00559 -3.13240 D19 2.91548 0.00080 -0.00465 0.02533 0.02067 2.93614 D20 -1.28215 0.00076 -0.00437 0.02427 0.01985 -1.26229 D21 0.82514 0.00163 -0.00721 0.03987 0.03266 0.85780 D22 -1.16182 -0.00058 -0.00264 0.02194 0.01931 -1.14250 D23 0.92374 -0.00062 -0.00236 0.02087 0.01850 0.94224 D24 3.03103 0.00025 -0.00520 0.03648 0.03130 3.06233 D25 0.90649 -0.00032 -0.00192 0.01549 0.01359 0.92008 D26 2.99205 -0.00036 -0.00165 0.01443 0.01278 3.00483 D27 -1.18385 0.00051 -0.00448 0.03003 0.02558 -1.15826 D28 -1.59542 -0.00509 -0.07811 -0.08580 -0.16413 -1.75956 D29 1.42646 0.00064 -0.04046 0.06864 0.02844 1.45490 D30 0.51054 -0.00579 -0.07159 -0.10472 -0.17666 0.33388 D31 -2.75076 -0.00007 -0.03394 0.04972 0.01592 -2.73484 D32 2.64562 -0.00430 -0.06787 -0.10212 -0.17016 2.47546 D33 -0.61568 0.00142 -0.03022 0.05231 0.02242 -0.59326 D34 -3.00746 0.00104 -0.06059 0.15917 0.09854 -2.90891 D35 -1.02011 0.00241 -0.05837 0.16972 0.11137 -0.90874 D36 1.17272 -0.00118 -0.07039 0.18004 0.10951 1.28223 D37 -3.12312 0.00019 -0.06816 0.19058 0.12233 -3.00079 D38 -0.90229 0.00022 -0.06429 0.17079 0.10661 -0.79568 D39 1.08506 0.00159 -0.06206 0.18134 0.11944 1.20449 D40 0.03578 -0.00314 -0.01297 0.01960 0.00554 0.04132 D41 -2.99052 -0.00861 -0.04910 -0.13122 -0.17923 3.11343 D42 3.05002 -0.00002 -0.00010 -0.00045 -0.00056 3.04947 D43 -1.14182 -0.00002 0.00020 -0.00111 -0.00091 -1.14274 D44 0.96309 0.00000 -0.00018 0.00002 -0.00016 0.96293 D45 0.93507 -0.00003 -0.00025 -0.00030 -0.00055 0.93452 D46 3.02641 -0.00002 0.00005 -0.00096 -0.00091 3.02550 D47 -1.15187 0.00000 -0.00033 0.00017 -0.00016 -1.15203 D48 -1.09519 -0.00001 0.00011 -0.00104 -0.00093 -1.09613 D49 0.99615 0.00000 0.00041 -0.00170 -0.00129 0.99485 D50 3.10106 0.00002 0.00003 -0.00057 -0.00054 3.10052 Item Value Threshold Converged? Maximum Force 0.008605 0.000450 NO RMS Force 0.001929 0.000300 NO Maximum Displacement 0.499549 0.001800 NO RMS Displacement 0.082745 0.001200 NO Predicted change in Energy=-3.236519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019595 0.011757 0.007762 2 6 0 -0.006912 0.041066 1.557385 3 6 0 1.425715 0.032003 2.070939 4 8 0 1.890703 -1.162303 2.508701 5 1 0 1.174205 -1.826324 2.361644 6 8 0 2.121737 1.026329 2.172893 7 7 0 -0.664624 -1.158209 2.095605 8 1 0 -0.845884 -1.020677 3.093852 9 1 0 -1.587119 -1.273273 1.676066 10 1 0 -0.475210 0.982488 1.877791 11 6 0 0.443890 1.351866 -0.569115 12 6 0 0.244908 1.459974 -2.079618 13 1 0 0.502421 2.464147 -2.428775 14 1 0 0.872659 0.750029 -2.623825 15 1 0 -0.798387 1.267115 -2.350009 16 1 0 -0.112610 2.158194 -0.075053 17 1 0 1.499899 1.506110 -0.320448 18 6 0 0.761217 -1.171917 -0.568262 19 1 0 0.561459 -1.281632 -1.636271 20 1 0 1.840306 -1.028153 -0.445481 21 1 0 0.472556 -2.110153 -0.087556 22 1 0 -1.078020 -0.116534 -0.267040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549953 0.000000 3 C 2.519133 1.521920 0.000000 4 O 3.358921 2.440091 1.354333 0.000000 5 H 3.216281 2.351386 1.897669 0.987886 0.000000 6 O 3.209742 2.425023 1.218000 2.226264 3.011822 7 N 2.478704 1.469872 2.405563 2.588506 1.974448 8 H 3.357473 2.047413 2.704561 2.802029 2.294767 9 H 2.625200 2.058793 3.307090 3.577827 2.898412 10 H 2.155670 1.099199 2.134068 3.255107 3.293039 11 C 1.530848 2.538390 3.110612 4.229334 4.384473 12 C 2.554300 3.912098 4.545386 5.535129 5.602514 13 H 3.496201 4.692570 5.197617 6.281491 6.465875 14 H 2.875137 4.331142 4.781448 5.571019 5.619914 15 H 2.782360 4.171014 5.100678 6.061381 5.971613 16 H 2.150047 2.675492 3.390046 4.659909 4.844561 17 H 2.156310 2.818350 2.810200 3.908611 4.290083 18 C 1.530541 2.565098 2.975965 3.277733 3.030373 19 H 2.171019 3.503143 4.026907 4.354528 4.081112 20 H 2.178548 2.926930 2.761917 2.957655 2.993446 21 H 2.180321 2.750176 3.186919 3.106463 2.563485 22 H 1.101017 2.121470 3.428833 4.196628 3.860813 6 7 8 9 10 6 O 0.000000 7 N 3.541466 0.000000 8 H 3.720910 1.023850 0.000000 9 H 4.392109 1.019926 1.619677 0.000000 10 H 2.614028 2.160070 2.372524 2.522993 0.000000 11 C 3.231060 3.824920 4.550803 4.007143 2.639799 12 C 4.668446 5.011448 5.840227 4.993208 4.050636 13 H 5.085749 5.912145 6.667933 5.931628 4.658067 14 H 4.964377 5.317671 6.227409 5.351012 4.704821 15 H 5.389039 5.065922 5.905241 4.825449 4.249677 16 H 3.365514 4.001875 4.548063 4.124993 2.308109 17 H 2.614119 4.197746 4.852298 4.608766 3.001249 18 C 3.767921 3.021489 4.002091 3.249918 3.486171 19 H 4.719203 3.930064 4.941940 3.948168 4.306919 20 H 3.340057 3.570533 4.443259 4.038353 3.847322 21 H 4.203207 2.639236 3.612008 2.837780 3.784875 22 H 4.183043 2.614971 3.488117 2.317949 2.484256 11 12 13 14 15 11 C 0.000000 12 C 1.527384 0.000000 13 H 2.167701 1.093886 0.000000 14 H 2.183548 1.092820 1.764460 0.000000 15 H 2.173021 1.094883 1.769517 1.770522 0.000000 16 H 1.097249 2.152583 2.451913 3.074073 2.537664 17 H 1.095802 2.161438 2.521475 2.504124 3.075445 18 C 2.543655 3.078575 4.092608 2.816316 3.399391 19 H 2.843933 2.795204 3.829152 2.280297 2.975687 20 H 2.762200 3.377347 4.233148 2.973794 3.982233 21 H 3.495468 4.094624 5.138717 3.843616 4.259099 22 H 2.136272 2.742436 3.718979 3.179704 2.516235 16 17 18 19 20 16 H 0.000000 17 H 1.756593 0.000000 18 C 3.477998 2.789067 0.000000 19 H 3.837209 3.222354 1.092054 0.000000 20 H 3.755517 2.560078 1.095526 1.765696 0.000000 21 H 4.308290 3.766568 1.093019 1.758655 1.780331 22 H 2.478561 3.046554 2.141812 2.433133 3.062600 21 22 21 H 0.000000 22 H 2.531999 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 0.783235 -0.584318 -0.167771 2 6 0 -0.607806 -0.307654 -0.792922 3 6 0 -1.342335 0.755900 0.010546 4 8 0 -2.285586 0.302833 0.870329 5 1 0 -2.275516 -0.683793 0.821475 6 8 0 -1.180322 1.954516 -0.132960 7 7 0 -1.434442 -1.522486 -0.755749 8 1 0 -2.249414 -1.391096 -1.361412 9 1 0 -0.927868 -2.306899 -1.166027 10 1 0 -0.446527 0.085459 -1.806672 11 6 0 1.735374 0.589873 -0.409028 12 6 0 3.178854 0.288029 -0.011336 13 1 0 3.833965 1.119212 -0.288012 14 1 0 3.279405 0.132682 1.065702 15 1 0 3.543167 -0.610851 -0.519332 16 1 0 1.704053 0.854438 -1.473443 17 1 0 1.373409 1.466780 0.139421 18 6 0 0.701110 -0.973796 1.310105 19 1 0 1.660873 -1.359439 1.660414 20 1 0 0.444526 -0.108456 1.931015 21 1 0 -0.041587 -1.758900 1.473517 22 1 0 1.179282 -1.448729 -0.722910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3661985 1.0970531 0.9494784 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 494.9752369717 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= 2.29D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 -0.029652 -0.000821 -0.003365 Ang= -3.42 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= 7244748. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 5.32D-15 for 1442 263. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 851. Iteration 1 A^-1*A deviation from orthogonality is 6.84D-10 for 1431 1423. Iteration 2 A*A^-1 deviation from unit magnitude is 8.44D-15 for 167. Iteration 2 A*A^-1 deviation from orthogonality is 9.33D-15 for 1200 348. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 166. Iteration 2 A^-1*A deviation from orthogonality is 8.19D-16 for 1519 348. Error on total polarization charges = 0.00639 SCF Done: E(RHF) = -438.971204992 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0023 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= 218090140 words. Actual scratch disk usage= 194872476 words. GetIJB would need an additional 46501621 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 = 0.5327269121D-01 E2= -0.1680872944D+00 alpha-beta T2 = 0.3036249375D+00 E2= -0.9716930887D+00 beta-beta T2 = 0.5327269121D-01 E2= -0.1680872944D+00 ANorm= 0.1187505924D+01 E2 = -0.1307867678D+01 EUMP2 = -0.44027907266937D+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=4.37D-03 Max=8.76D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.70D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.38D-04 Max=7.29D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.78D-04 Max=3.01D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.57D-05 Max=5.56D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.52D-06 Max=1.08D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=2.19D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.55D-07 Max=1.15D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.58D-07 Max=3.31D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.23D-08 Max=7.62D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.32D-08 Max=2.73D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.49D-09 Max=9.12D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.44D-09 Max=2.29D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.81D-10 Max=4.67D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.22D-10 Max=1.37D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.47D-11 Max=1.97D-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 -0.002210024 -0.000811456 0.000867646 2 6 0.001942202 -0.007687788 -0.006949893 3 6 -0.002267858 -0.001409474 0.013671136 4 8 0.001640090 -0.000186837 -0.005699066 5 1 -0.004372916 0.002496521 -0.000722331 6 8 0.003714006 0.006060815 -0.004848402 7 7 -0.002003941 0.000335816 0.004331458 8 1 0.000241321 0.000103881 -0.001465086 9 1 0.000606434 -0.000233483 -0.002971469 10 1 0.002373135 -0.000517847 0.001607840 11 6 0.000307989 0.000177715 -0.000096116 12 6 0.000217079 0.000313796 -0.000093882 13 1 -0.000029287 0.000060040 -0.000063295 14 1 -0.000041099 0.000185167 0.000023995 15 1 -0.000012827 -0.000016340 0.000037123 16 1 0.000051410 0.000072765 -0.000129648 17 1 0.000081778 0.000070542 -0.000010868 18 6 -0.000562416 0.000053108 0.001314815 19 1 0.000016894 0.000576305 -0.000341647 20 1 0.000128399 -0.000296283 0.000607238 21 1 0.000470656 0.000290289 0.000783136 22 1 -0.000291024 0.000362748 0.000147319 ------------------------------------------------------------------- Cartesian Forces: Max 0.013671136 RMS 0.002735731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008708249 RMS 0.001926356 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.94D-03 DEPred=-3.24D-03 R= 5.99D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 5.0454D-01 1.4619D+00 Trust test= 5.99D-01 RLast= 4.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00350 0.00393 0.00400 0.00567 Eigenvalues --- 0.00878 0.01918 0.03111 0.03477 0.04291 Eigenvalues --- 0.04570 0.04757 0.04828 0.04939 0.05014 Eigenvalues --- 0.05105 0.05466 0.05571 0.05606 0.05663 Eigenvalues --- 0.06510 0.08448 0.12286 0.15415 0.15656 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16756 0.17380 0.17531 Eigenvalues --- 0.18939 0.21931 0.24427 0.24920 0.28151 Eigenvalues --- 0.29312 0.29639 0.29658 0.31050 0.33463 Eigenvalues --- 0.33580 0.33955 0.34126 0.34191 0.34240 Eigenvalues --- 0.34343 0.34480 0.34483 0.34598 0.36341 Eigenvalues --- 0.44221 0.44249 0.50955 0.54463 0.93503 RFO step: Lambda=-3.10397576D-03 EMin= 2.30361810D-03 Quartic linear search produced a step of -0.22610. Iteration 1 RMS(Cart)= 0.04892142 RMS(Int)= 0.00320714 Iteration 2 RMS(Cart)= 0.00268534 RMS(Int)= 0.00041976 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00041951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92899 -0.00305 -0.00067 -0.00600 -0.00667 2.92232 R2 2.89288 0.00106 0.00007 0.00262 0.00269 2.89557 R3 2.89230 -0.00134 -0.00055 -0.00195 -0.00250 2.88981 R4 2.08062 0.00020 0.00001 0.00035 0.00036 2.08098 R5 2.87601 -0.00045 -0.00068 -0.00288 -0.00356 2.87245 R6 2.77766 0.00032 -0.00083 0.00166 0.00083 2.77848 R7 2.07718 -0.00099 0.00066 -0.00396 -0.00331 2.07388 R8 2.55932 -0.00505 0.00026 -0.00916 -0.00890 2.55042 R9 2.30169 0.00666 0.00065 0.00549 0.00614 2.30782 R10 1.86683 0.00160 -0.00073 0.00252 0.00178 1.86862 R11 1.93480 -0.00146 -0.00031 -0.00294 -0.00325 1.93155 R12 1.92738 0.00070 0.00001 0.00160 0.00161 1.92899 R13 2.88634 0.00011 0.00005 0.00019 0.00024 2.88657 R14 2.07350 -0.00003 0.00008 -0.00030 -0.00022 2.07328 R15 2.07077 0.00009 -0.00019 0.00096 0.00076 2.07153 R16 2.06714 0.00007 0.00004 0.00009 0.00012 2.06727 R17 2.06513 -0.00016 0.00003 -0.00043 -0.00041 2.06472 R18 2.06903 0.00001 0.00004 -0.00011 -0.00007 2.06896 R19 2.06368 0.00027 0.00012 0.00048 0.00060 2.06429 R20 2.07024 0.00016 0.00025 -0.00061 -0.00036 2.06988 R21 2.06551 -0.00003 -0.00017 0.00006 -0.00010 2.06540 A1 1.93663 0.00048 0.00266 -0.01026 -0.00760 1.92903 A2 1.96787 -0.00233 -0.00466 0.00270 -0.00198 1.96589 A3 1.83341 0.00062 0.00005 0.00227 0.00233 1.83574 A4 1.96138 0.00120 0.00061 0.00006 0.00063 1.96201 A5 1.87444 -0.00051 -0.00004 0.00388 0.00385 1.87829 A6 1.88218 0.00058 0.00152 0.00207 0.00360 1.88577 A7 1.92299 -0.00067 -0.00146 0.00598 0.00453 1.92752 A8 1.92517 -0.00164 -0.00087 -0.00301 -0.00388 1.92128 A9 1.87983 0.00131 0.00095 -0.00200 -0.00104 1.87878 A10 1.86794 0.00289 0.00776 0.00074 0.00849 1.87644 A11 1.88366 -0.00178 -0.00298 -0.01758 -0.02059 1.86307 A12 1.98386 -0.00018 -0.00353 0.01566 0.01215 1.99601 A13 2.02363 -0.00871 -0.00143 -0.03009 -0.03401 1.98961 A14 2.16676 0.00178 -0.00158 0.01148 0.00744 2.17420 A15 2.09053 0.00723 0.00212 0.02588 0.02549 2.11602 A16 1.87089 -0.00862 0.00117 -0.05253 -0.05135 1.81954 A17 1.90353 0.00018 -0.00016 0.00559 0.00544 1.90897 A18 1.92425 -0.00222 -0.00357 -0.00567 -0.00923 1.91503 A19 1.82977 0.00147 -0.00074 0.01850 0.01778 1.84755 A20 1.97707 0.00099 -0.00013 0.00456 0.00443 1.98150 A21 1.89660 -0.00023 0.00013 -0.00113 -0.00100 1.89560 A22 1.90654 -0.00024 0.00012 -0.00029 -0.00017 1.90637 A23 1.90415 -0.00041 -0.00011 -0.00186 -0.00197 1.90218 A24 1.91772 -0.00030 0.00003 -0.00091 -0.00088 1.91684 A25 1.85787 0.00014 -0.00004 -0.00069 -0.00073 1.85713 A26 1.92833 0.00005 0.00018 -0.00005 0.00012 1.92846 A27 1.95160 0.00009 -0.00009 0.00072 0.00063 1.95222 A28 1.93467 -0.00008 0.00006 -0.00074 -0.00068 1.93399 A29 1.87778 -0.00007 0.00002 -0.00036 -0.00034 1.87744 A30 1.88304 -0.00001 -0.00005 -0.00008 -0.00013 1.88291 A31 1.88594 0.00002 -0.00011 0.00051 0.00039 1.88633 A32 1.93098 -0.00035 0.00112 -0.00355 -0.00243 1.92855 A33 1.93781 0.00001 -0.00105 0.00225 0.00121 1.93902 A34 1.94293 -0.00036 -0.00167 0.00199 0.00032 1.94325 A35 1.87860 0.00028 0.00011 0.00160 0.00171 1.88031 A36 1.87084 0.00075 0.00244 -0.00061 0.00183 1.87268 A37 1.90021 -0.00028 -0.00083 -0.00177 -0.00259 1.89762 D1 -1.25043 0.00131 -0.00872 0.05114 0.04241 -1.20802 D2 2.97428 -0.00083 -0.01685 0.04840 0.03155 3.00583 D3 0.80011 -0.00043 -0.01254 0.03218 0.01963 0.81973 D4 0.96731 0.00146 -0.00947 0.04501 0.03556 1.00287 D5 -1.09117 -0.00068 -0.01759 0.04228 0.02470 -1.06646 D6 3.01785 -0.00028 -0.01328 0.02606 0.01278 3.03063 D7 3.01244 0.00133 -0.01000 0.05028 0.04028 3.05272 D8 0.95396 -0.00081 -0.01813 0.04755 0.02942 0.98338 D9 -1.22021 -0.00042 -0.01382 0.03133 0.01750 -1.20271 D10 -2.98336 -0.00077 -0.00012 -0.00315 -0.00326 -2.98662 D11 -0.86416 -0.00080 -0.00025 -0.00332 -0.00356 -0.86772 D12 1.15604 -0.00089 -0.00016 -0.00492 -0.00507 1.15097 D13 1.07853 0.00102 0.00350 0.00148 0.00498 1.08351 D14 -3.08546 0.00099 0.00337 0.00131 0.00468 -3.08077 D15 -1.06525 0.00090 0.00346 -0.00029 0.00317 -1.06208 D16 -0.98862 -0.00006 0.00130 -0.00358 -0.00228 -0.99090 D17 1.13058 -0.00009 0.00117 -0.00375 -0.00258 1.12800 D18 -3.13240 -0.00019 0.00126 -0.00535 -0.00409 -3.13649 D19 2.93614 0.00019 -0.00467 0.02112 0.01646 2.95260 D20 -1.26229 0.00031 -0.00449 0.02226 0.01779 -1.24451 D21 0.85780 -0.00029 -0.00738 0.02293 0.01555 0.87335 D22 -1.14250 -0.00008 -0.00437 0.00944 0.00507 -1.13744 D23 0.94224 0.00004 -0.00418 0.01058 0.00640 0.94864 D24 3.06233 -0.00056 -0.00708 0.01124 0.00416 3.06649 D25 0.92008 0.00037 -0.00307 0.01557 0.01250 0.93258 D26 3.00483 0.00049 -0.00289 0.01672 0.01383 3.01866 D27 -1.15826 -0.00010 -0.00578 0.01738 0.01159 -1.14668 D28 -1.75956 0.00275 0.03711 -0.02616 0.01076 -1.74880 D29 1.45490 -0.00237 -0.00643 -0.14322 -0.14947 1.30544 D30 0.33388 0.00213 0.03994 -0.02597 0.01382 0.34770 D31 -2.73484 -0.00299 -0.00360 -0.14303 -0.14642 -2.88126 D32 2.47546 0.00258 0.03847 -0.01687 0.02140 2.49686 D33 -0.59326 -0.00254 -0.00507 -0.13392 -0.13883 -0.73209 D34 -2.90891 0.00037 -0.02228 0.08255 0.06027 -2.84864 D35 -0.90874 0.00101 -0.02518 0.10476 0.07957 -0.82917 D36 1.28223 0.00037 -0.02476 0.07658 0.05187 1.33409 D37 -3.00079 0.00100 -0.02766 0.09880 0.07117 -2.92962 D38 -0.79568 0.00074 -0.02410 0.08865 0.06452 -0.73116 D39 1.20449 0.00138 -0.02700 0.11086 0.08382 1.28832 D40 0.04132 -0.00360 -0.00125 -0.18351 -0.18513 -0.14381 D41 3.11343 0.00108 0.04052 -0.07242 -0.03153 3.08191 D42 3.04947 -0.00007 0.00013 -0.00446 -0.00433 3.04513 D43 -1.14274 -0.00007 0.00021 -0.00447 -0.00427 -1.14700 D44 0.96293 -0.00004 0.00004 -0.00385 -0.00381 0.95911 D45 0.93452 -0.00015 0.00012 -0.00473 -0.00460 0.92992 D46 3.02550 -0.00015 0.00021 -0.00474 -0.00453 3.02096 D47 -1.15203 -0.00012 0.00004 -0.00412 -0.00408 -1.15611 D48 -1.09613 0.00009 0.00021 -0.00231 -0.00210 -1.09822 D49 0.99485 0.00009 0.00029 -0.00232 -0.00203 0.99283 D50 3.10052 0.00012 0.00012 -0.00170 -0.00158 3.09894 Item Value Threshold Converged? Maximum Force 0.008708 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.259027 0.001800 NO RMS Displacement 0.049095 0.001200 NO Predicted change in Energy=-2.015055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027147 0.003024 0.013114 2 6 0 -0.004623 0.029995 1.559138 3 6 0 1.427087 0.063581 2.068642 4 8 0 1.891857 -1.135159 2.479122 5 1 0 1.097415 -1.723631 2.460497 6 8 0 2.151459 1.046257 2.035822 7 7 0 -0.636359 -1.184955 2.094505 8 1 0 -0.869542 -1.040232 3.079102 9 1 0 -1.524396 -1.349684 1.618860 10 1 0 -0.477361 0.966144 1.882463 11 6 0 0.450881 1.343556 -0.554614 12 6 0 0.254629 1.471360 -2.064063 13 1 0 0.519829 2.477815 -2.400885 14 1 0 0.877518 0.763851 -2.616533 15 1 0 -0.789919 1.289751 -2.337245 16 1 0 -0.097173 2.151310 -0.053747 17 1 0 1.508586 1.485198 -0.303885 18 6 0 0.743880 -1.183765 -0.566162 19 1 0 0.549352 -1.280490 -1.636714 20 1 0 1.823517 -1.055126 -0.433533 21 1 0 0.441851 -2.122513 -0.094885 22 1 0 -1.088029 -0.114384 -0.257809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546423 0.000000 3 C 2.518662 1.520038 0.000000 4 O 3.325542 2.408441 1.349623 0.000000 5 H 3.199322 2.258792 1.859129 0.988830 0.000000 6 O 3.150557 2.430783 1.221248 2.241090 2.993934 7 N 2.472776 1.470310 2.411912 2.557790 1.852051 8 H 3.346385 2.050307 2.741155 2.827421 2.172240 9 H 2.578758 2.053483 3.303161 3.529427 2.778863 10 H 2.150525 1.097450 2.115704 3.222525 3.170006 11 C 1.532271 2.529995 3.077790 4.174206 4.349315 12 C 2.559311 3.907983 4.520592 5.487712 5.602669 13 H 3.500166 4.684939 5.160263 6.224990 6.451263 14 H 2.883110 4.330468 4.768990 5.531801 5.657929 15 H 2.785978 4.169589 5.082366 6.022416 5.971669 16 H 2.150467 2.666448 3.344625 4.601363 4.771125 17 H 2.157731 2.806826 2.767042 3.841652 4.255285 18 C 1.529220 2.559369 2.994133 3.254837 3.094690 19 H 2.168339 3.498247 4.038144 4.331691 4.157389 20 H 2.178103 2.913815 2.769393 2.914555 3.057700 21 H 2.179342 2.751077 3.229635 3.114948 2.668117 22 H 1.101206 2.120357 3.430722 4.172828 3.841228 6 7 8 9 10 6 O 0.000000 7 N 3.571230 0.000000 8 H 3.816846 1.022130 0.000000 9 H 4.407528 1.020776 1.630001 0.000000 10 H 2.634507 2.167365 2.368818 2.555158 0.000000 11 C 3.112991 3.820117 4.542010 3.984878 2.635037 12 C 4.537371 5.014335 5.833010 4.968616 4.045506 13 H 4.939225 5.912798 6.658623 5.914977 4.650441 14 H 4.831883 5.318228 6.224725 5.307992 4.702934 15 H 5.275861 5.078204 5.896777 4.812155 4.243624 16 H 3.262482 4.004545 4.538418 4.134192 2.301754 17 H 2.465803 4.181242 4.845399 4.575203 2.998920 18 C 3.704673 2.997367 3.988945 3.153875 3.479843 19 H 4.633360 3.916252 4.930508 3.860567 4.299548 20 H 3.258998 3.529706 4.426216 3.937970 3.839715 21 H 4.183752 2.614380 3.600733 2.720352 3.780828 22 H 4.135470 2.623645 3.469857 2.288727 2.474111 11 12 13 14 15 11 C 0.000000 12 C 1.527509 0.000000 13 H 2.167951 1.093952 0.000000 14 H 2.183939 1.092604 1.764119 0.000000 15 H 2.172613 1.094847 1.769459 1.770570 0.000000 16 H 1.097132 2.151155 2.448745 3.072937 2.537034 17 H 1.096206 2.161209 2.521971 2.503384 3.075041 18 C 2.544275 3.087518 4.101655 2.831094 3.406986 19 H 2.840116 2.800387 3.835321 2.290649 2.981699 20 H 2.766309 3.391632 4.248735 2.994843 3.994072 21 H 3.496437 4.102272 5.146526 3.857410 4.264854 22 H 2.140543 2.753156 3.727931 3.193470 2.526760 16 17 18 19 20 16 H 0.000000 17 H 1.756342 0.000000 18 C 3.477452 2.788714 0.000000 19 H 3.834193 3.216457 1.092373 0.000000 20 H 3.756930 2.563051 1.095334 1.766899 0.000000 21 H 4.307877 3.767915 1.092964 1.760055 1.778482 22 H 2.481291 3.050114 2.143490 2.437662 3.064796 21 22 21 H 0.000000 22 H 2.529755 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 0.755495 -0.611129 -0.168677 2 6 0 -0.629138 -0.316325 -0.791017 3 6 0 -1.329093 0.795226 -0.026143 4 8 0 -2.258315 0.358052 0.849589 5 1 0 -2.334385 -0.609636 0.660962 6 8 0 -1.037363 1.978698 -0.101867 7 7 0 -1.482069 -1.511473 -0.713935 8 1 0 -2.269070 -1.408544 -1.357974 9 1 0 -0.961533 -2.327644 -1.037805 10 1 0 -0.463402 0.056637 -1.809754 11 6 0 1.714887 0.558078 -0.414394 12 6 0 3.159120 0.255179 -0.019774 13 1 0 3.815618 1.082456 -0.305001 14 1 0 3.263884 0.107403 1.057709 15 1 0 3.518582 -0.648199 -0.523149 16 1 0 1.683143 0.819116 -1.479546 17 1 0 1.357382 1.439157 0.131096 18 6 0 0.667267 -0.992231 1.309663 19 1 0 1.626843 -1.375806 1.663730 20 1 0 0.406971 -0.124702 1.925614 21 1 0 -0.076733 -1.775679 1.474719 22 1 0 1.141384 -1.481018 -0.722786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3594688 1.1237749 0.9607445 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 496.8524512613 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= 2.42D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.003548 -0.000530 0.011162 Ang= 1.34 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= 7198203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 5.35D-15 for 1403 311. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 422. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-09 for 1411 1403. Iteration 2 A*A^-1 deviation from unit magnitude is 8.77D-15 for 58. Iteration 2 A*A^-1 deviation from orthogonality is 8.43D-15 for 1534 518. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 101. Iteration 2 A^-1*A deviation from orthogonality is 1.04D-15 for 1487 246. Error on total polarization charges = 0.00635 SCF Done: E(RHF) = -438.970519503 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0023 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= 218481644 words. Actual scratch disk usage= 195120620 words. GetIJB would need an additional 46503945 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 = 0.5342838660D-01 E2= -0.1685118021D+00 alpha-beta T2 = 0.3037956861D+00 E2= -0.9724098373D+00 beta-beta T2 = 0.5342838660D-01 E2= -0.1685118021D+00 ANorm= 0.1187708912D+01 E2 = -0.1309433442D+01 EUMP2 = -0.44027995294480D+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=4.40D-03 Max=8.88D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.58D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=7.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.87D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.70D-05 Max=6.11D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.77D-05 Max=2.46D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.84D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.77D-06 Max=3.10D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.16D-07 Max=9.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.87D-07 Max=4.34D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.07D-08 Max=7.49D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-08 Max=2.54D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.65D-09 Max=1.05D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.62D-09 Max=2.14D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.11D-10 Max=4.70D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.29D-10 Max=1.52D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.75D-11 Max=2.89D-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 0.001164594 0.001146117 0.000132727 2 6 -0.000338909 -0.001152171 -0.000861868 3 6 0.006495336 -0.004166853 -0.005836804 4 8 0.003310251 0.004800511 0.003793368 5 1 -0.003221862 -0.005416605 -0.003669677 6 8 -0.000965683 0.002185160 0.002330581 7 7 -0.002599936 0.003141554 0.003773566 8 1 -0.002258150 0.000890968 -0.000607712 9 1 0.001104456 -0.001611452 -0.000532018 10 1 -0.001860496 -0.000591768 0.001469917 11 6 0.000578236 0.000370257 -0.001358222 12 6 -0.000435792 -0.000098823 0.000079295 13 1 -0.000013950 0.000027454 0.000047127 14 1 0.000027457 -0.000043062 -0.000045910 15 1 -0.000057911 -0.000006745 -0.000236800 16 1 0.000015735 0.000122974 0.000011149 17 1 -0.001059220 -0.000188214 -0.000313300 18 6 -0.000471213 -0.000440185 0.000425929 19 1 0.000113557 0.000464797 -0.000234701 20 1 -0.000046008 -0.000089405 0.000545525 21 1 0.000566400 0.000225884 0.000706316 22 1 -0.000046892 0.000429607 0.000381511 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495336 RMS 0.002002523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005879710 RMS 0.001371752 Search for a local minimum. Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.80D-04 DEPred=-2.02D-03 R= 4.37D-01 Trust test= 4.37D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00350 0.00393 0.00400 0.00600 Eigenvalues --- 0.00954 0.02997 0.03383 0.03455 0.04280 Eigenvalues --- 0.04540 0.04651 0.04735 0.04827 0.05037 Eigenvalues --- 0.05434 0.05464 0.05526 0.05608 0.05629 Eigenvalues --- 0.06550 0.08489 0.12317 0.14810 0.15587 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16025 0.16591 0.17294 0.17563 Eigenvalues --- 0.18891 0.21933 0.23498 0.25101 0.27952 Eigenvalues --- 0.29285 0.29601 0.29640 0.31477 0.33490 Eigenvalues --- 0.33580 0.33955 0.34124 0.34232 0.34242 Eigenvalues --- 0.34343 0.34479 0.34483 0.34598 0.36334 Eigenvalues --- 0.44219 0.44237 0.51200 0.54345 0.92659 RFO step: Lambda=-1.79555888D-03 EMin= 2.36667033D-03 Quartic linear search produced a step of -0.33438. Iteration 1 RMS(Cart)= 0.04543208 RMS(Int)= 0.00155141 Iteration 2 RMS(Cart)= 0.00181830 RMS(Int)= 0.00016309 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00016307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92232 -0.00018 0.00223 -0.00624 -0.00401 2.91831 R2 2.89557 0.00054 -0.00090 0.00347 0.00257 2.89814 R3 2.88981 -0.00059 0.00083 -0.00363 -0.00279 2.88701 R4 2.08098 -0.00009 -0.00012 0.00011 -0.00001 2.08097 R5 2.87245 0.00411 0.00119 0.00502 0.00621 2.87866 R6 2.77848 0.00057 -0.00028 0.00122 0.00095 2.77943 R7 2.07388 0.00073 0.00111 -0.00102 0.00008 2.07396 R8 2.55042 0.00062 0.00298 -0.00665 -0.00367 2.54674 R9 2.30782 0.00112 -0.00205 0.00632 0.00427 2.31210 R10 1.86862 0.00588 -0.00060 0.00851 0.00792 1.87653 R11 1.93155 0.00006 0.00109 -0.00287 -0.00179 1.92976 R12 1.92899 -0.00045 -0.00054 0.00070 0.00017 1.92915 R13 2.88657 0.00020 -0.00008 0.00067 0.00059 2.88717 R14 2.07328 0.00009 0.00007 0.00002 0.00010 2.07337 R15 2.07153 -0.00112 -0.00026 -0.00156 -0.00182 2.06971 R16 2.06727 0.00001 -0.00004 0.00014 0.00010 2.06737 R17 2.06472 0.00006 0.00014 -0.00021 -0.00007 2.06465 R18 2.06896 0.00012 0.00002 0.00018 0.00021 2.06917 R19 2.06429 0.00017 -0.00020 0.00089 0.00069 2.06498 R20 2.06988 0.00001 0.00012 -0.00019 -0.00007 2.06981 R21 2.06540 -0.00005 0.00003 -0.00028 -0.00024 2.06516 A1 1.92903 0.00327 0.00254 0.00866 0.01123 1.94025 A2 1.96589 -0.00277 0.00066 -0.01205 -0.01140 1.95450 A3 1.83574 -0.00040 -0.00078 -0.00337 -0.00414 1.83160 A4 1.96201 -0.00017 -0.00021 0.00259 0.00242 1.96443 A5 1.87829 -0.00124 -0.00129 -0.00281 -0.00409 1.87420 A6 1.88577 0.00129 -0.00120 0.00690 0.00566 1.89144 A7 1.92752 -0.00216 -0.00152 0.00150 -0.00009 1.92743 A8 1.92128 0.00117 0.00130 0.00027 0.00149 1.92278 A9 1.87878 0.00110 0.00035 0.00391 0.00423 1.88301 A10 1.87644 0.00169 -0.00284 0.02036 0.01752 1.89396 A11 1.86307 0.00120 0.00688 -0.00936 -0.00241 1.86066 A12 1.99601 -0.00311 -0.00406 -0.01675 -0.02079 1.97522 A13 1.98961 0.00173 0.01137 -0.02514 -0.01286 1.97675 A14 2.17420 -0.00164 -0.00249 0.00146 -0.00013 2.17406 A15 2.11602 0.00006 -0.00852 0.02334 0.01573 2.13174 A16 1.81954 0.00220 0.01717 -0.03439 -0.01722 1.80232 A17 1.90897 -0.00029 -0.00182 0.00354 0.00171 1.91069 A18 1.91503 0.00139 0.00309 -0.00439 -0.00130 1.91372 A19 1.84755 -0.00060 -0.00595 0.01252 0.00657 1.85412 A20 1.98150 -0.00040 -0.00148 0.00238 0.00090 1.98239 A21 1.89560 0.00018 0.00033 -0.00055 -0.00022 1.89538 A22 1.90637 0.00011 0.00006 0.00065 0.00071 1.90708 A23 1.90218 -0.00002 0.00066 -0.00264 -0.00198 1.90020 A24 1.91684 0.00020 0.00029 0.00038 0.00068 1.91751 A25 1.85713 -0.00006 0.00024 -0.00042 -0.00018 1.85696 A26 1.92846 -0.00013 -0.00004 -0.00040 -0.00044 1.92801 A27 1.95222 -0.00002 -0.00021 0.00037 0.00016 1.95238 A28 1.93399 0.00032 0.00023 0.00086 0.00108 1.93507 A29 1.87744 0.00004 0.00011 -0.00036 -0.00025 1.87719 A30 1.88291 -0.00009 0.00004 -0.00043 -0.00039 1.88252 A31 1.88633 -0.00013 -0.00013 -0.00009 -0.00022 1.88611 A32 1.92855 -0.00015 0.00081 -0.00078 0.00003 1.92858 A33 1.93902 -0.00034 -0.00040 -0.00209 -0.00250 1.93652 A34 1.94325 -0.00012 -0.00011 -0.00112 -0.00124 1.94201 A35 1.88031 0.00028 -0.00057 0.00275 0.00217 1.88248 A36 1.87268 0.00059 -0.00061 0.00757 0.00695 1.87963 A37 1.89762 -0.00021 0.00086 -0.00595 -0.00510 1.89252 D1 -1.20802 -0.00022 -0.01418 0.00641 -0.00777 -1.21579 D2 3.00583 -0.00170 -0.01055 -0.01982 -0.03036 2.97547 D3 0.81973 0.00068 -0.00656 -0.00174 -0.00828 0.81146 D4 1.00287 0.00001 -0.01189 0.00742 -0.00451 0.99836 D5 -1.06646 -0.00147 -0.00826 -0.01881 -0.02710 -1.09357 D6 3.03063 0.00091 -0.00427 -0.00073 -0.00502 3.02561 D7 3.05272 -0.00013 -0.01347 0.00736 -0.00610 3.04662 D8 0.98338 -0.00161 -0.00984 -0.01886 -0.02869 0.95470 D9 -1.20271 0.00077 -0.00585 -0.00079 -0.00660 -1.20931 D10 -2.98662 -0.00041 0.00109 0.01000 0.01110 -2.97552 D11 -0.86772 -0.00057 0.00119 0.00781 0.00901 -0.85871 D12 1.15097 -0.00048 0.00170 0.00736 0.00907 1.16004 D13 1.08351 0.00081 -0.00167 0.01714 0.01546 1.09897 D14 -3.08077 0.00065 -0.00157 0.01495 0.01337 -3.06740 D15 -1.06208 0.00075 -0.00106 0.01450 0.01342 -1.04866 D16 -0.99090 0.00012 0.00076 0.00893 0.00970 -0.98119 D17 1.12800 -0.00004 0.00086 0.00675 0.00761 1.13561 D18 -3.13649 0.00005 0.00137 0.00629 0.00767 -3.12883 D19 2.95260 -0.00091 -0.00550 0.01161 0.00610 2.95871 D20 -1.24451 -0.00089 -0.00595 0.01319 0.00723 -1.23728 D21 0.87335 -0.00147 -0.00520 0.00337 -0.00183 0.87151 D22 -1.13744 0.00113 -0.00169 0.01569 0.01399 -1.12345 D23 0.94864 0.00115 -0.00214 0.01727 0.01512 0.96376 D24 3.06649 0.00057 -0.00139 0.00745 0.00606 3.07255 D25 0.93258 0.00034 -0.00418 0.01823 0.01406 0.94664 D26 3.01866 0.00036 -0.00462 0.01980 0.01519 3.03385 D27 -1.14668 -0.00022 -0.00387 0.00998 0.00613 -1.14055 D28 -1.74880 0.00070 -0.00360 0.04929 0.04580 -1.70300 D29 1.30544 0.00270 0.04998 0.04591 0.09573 1.40117 D30 0.34770 0.00190 -0.00462 0.06299 0.05850 0.40620 D31 -2.88126 0.00391 0.04896 0.05961 0.10844 -2.77282 D32 2.49686 -0.00016 -0.00716 0.04918 0.04218 2.53905 D33 -0.73209 0.00185 0.04642 0.04580 0.09212 -0.63997 D34 -2.84864 0.00101 -0.02015 0.12313 0.10298 -2.74567 D35 -0.82917 0.00090 -0.02661 0.13772 0.11112 -0.71806 D36 1.33409 0.00192 -0.01734 0.10876 0.09135 1.42544 D37 -2.92962 0.00181 -0.02380 0.12335 0.09949 -2.83013 D38 -0.73116 0.00113 -0.02158 0.11664 0.09513 -0.63603 D39 1.28832 0.00102 -0.02803 0.13123 0.10327 1.39158 D40 -0.14381 0.00468 0.06190 -0.00224 0.06004 -0.08378 D41 3.08191 0.00284 0.01054 0.00213 0.01230 3.09421 D42 3.04513 -0.00001 0.00145 -0.00576 -0.00431 3.04082 D43 -1.14700 -0.00006 0.00143 -0.00625 -0.00482 -1.15182 D44 0.95911 -0.00002 0.00128 -0.00551 -0.00424 0.95487 D45 0.92992 0.00004 0.00154 -0.00475 -0.00321 0.92671 D46 3.02096 -0.00001 0.00152 -0.00523 -0.00371 3.01725 D47 -1.15611 0.00003 0.00136 -0.00450 -0.00313 -1.15924 D48 -1.09822 0.00001 0.00070 -0.00295 -0.00225 -1.10047 D49 0.99283 -0.00005 0.00068 -0.00343 -0.00275 0.99008 D50 3.09894 -0.00001 0.00053 -0.00270 -0.00217 3.09677 Item Value Threshold Converged? Maximum Force 0.005880 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.262591 0.001800 NO RMS Displacement 0.045351 0.001200 NO Predicted change in Energy=-1.329553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016246 0.006156 0.025647 2 6 0 0.010910 0.032406 1.569486 3 6 0 1.447415 0.057505 2.075781 4 8 0 1.909177 -1.158854 2.427186 5 1 0 1.113718 -1.743808 2.321540 6 8 0 2.147090 1.059778 2.129414 7 7 0 -0.653559 -1.163829 2.108737 8 1 0 -0.967413 -0.978100 3.062582 9 1 0 -1.494423 -1.363713 1.565453 10 1 0 -0.454239 0.970269 1.898940 11 6 0 0.455531 1.343027 -0.559354 12 6 0 0.235096 1.462529 -2.066460 13 1 0 0.493023 2.467883 -2.412264 14 1 0 0.850872 0.753765 -2.625184 15 1 0 -0.813148 1.277696 -2.323264 16 1 0 -0.084183 2.155056 -0.056236 17 1 0 1.516069 1.485538 -0.325880 18 6 0 0.754655 -1.185500 -0.539742 19 1 0 0.568362 -1.288082 -1.611586 20 1 0 1.833067 -1.057778 -0.396965 21 1 0 0.450544 -2.118582 -0.058947 22 1 0 -1.079007 -0.111459 -0.237696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544302 0.000000 3 C 2.519522 1.523322 0.000000 4 O 3.291184 2.399617 1.347678 0.000000 5 H 3.100051 2.221869 1.848372 0.993019 0.000000 6 O 3.196245 2.435627 1.223509 2.251133 2.994139 7 N 2.472711 1.470812 2.430398 2.582450 1.872145 8 H 3.331134 2.051237 2.806715 2.951469 2.338066 9 H 2.536248 2.053093 3.306767 3.516965 2.741995 10 H 2.151878 1.097493 2.116766 3.224584 3.162798 11 C 1.533631 2.539169 3.095212 4.158355 4.273326 12 C 2.561466 3.913518 4.538940 5.465075 5.505190 13 H 3.501837 4.692368 5.182985 6.211198 6.366514 14 H 2.887510 4.338336 4.789542 5.504958 5.547706 15 H 2.787337 4.169331 5.094174 5.992879 5.866557 16 H 2.151532 2.675380 3.360210 4.595962 4.721220 17 H 2.158734 2.823032 2.794990 3.837540 4.195163 18 C 1.527742 2.546624 2.977572 3.183754 2.937272 19 H 2.167336 3.489077 4.022439 4.257483 3.996821 20 H 2.174975 2.894078 2.739901 2.826984 2.894542 21 H 2.177053 2.733463 3.207206 3.038016 2.499395 22 H 1.101201 2.115307 3.429801 4.138583 3.744635 6 7 8 9 10 6 O 0.000000 7 N 3.576099 0.000000 8 H 3.837171 1.021185 0.000000 9 H 4.410440 1.020865 1.633350 0.000000 10 H 2.613052 2.153628 2.326704 2.576949 0.000000 11 C 3.189212 3.825326 4.531095 3.955195 2.647610 12 C 4.628530 5.011959 5.806012 4.916266 4.054861 13 H 5.034435 5.911297 6.631863 5.869693 4.661183 14 H 4.937613 5.324518 6.217411 5.248386 4.713585 15 H 5.351340 5.062523 5.841211 4.750083 4.248568 16 H 3.309876 4.003285 4.508191 4.123152 2.315896 17 H 2.570589 4.201641 4.870202 4.556143 3.016196 18 C 3.755601 2.999663 3.998158 3.085767 3.472165 19 H 4.690406 3.917822 4.929760 3.788717 4.297633 20 H 3.311381 3.531728 4.451685 3.875161 3.823078 21 H 4.215348 2.613322 3.613204 2.644126 3.767353 22 H 4.169257 2.606576 3.413994 2.234291 2.475011 11 12 13 14 15 11 C 0.000000 12 C 1.527822 0.000000 13 H 2.167944 1.094003 0.000000 14 H 2.184303 1.092566 1.763971 0.000000 15 H 2.173751 1.094956 1.769336 1.770487 0.000000 16 H 1.097183 2.150008 2.445791 3.072042 2.537827 17 H 1.095245 2.161259 2.522820 2.502954 3.075385 18 C 2.546235 3.100463 4.113636 2.849400 3.421446 19 H 2.835958 2.807817 3.841098 2.297026 2.999711 20 H 2.772696 3.419455 4.276381 3.035021 4.020886 21 H 3.497595 4.111068 5.155149 3.872494 4.273026 22 H 2.138644 2.747487 3.721965 3.189537 2.519925 16 17 18 19 20 16 H 0.000000 17 H 1.755497 0.000000 18 C 3.478037 2.785666 0.000000 19 H 3.834074 3.200649 1.092739 0.000000 20 H 3.756893 2.563981 1.095295 1.768565 0.000000 21 H 4.306962 3.767795 1.092835 1.764738 1.775086 22 H 2.481872 3.048376 2.146419 2.446597 3.066115 21 22 21 H 0.000000 22 H 2.529826 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 0.758964 -0.592434 -0.170570 2 6 0 -0.626718 -0.304955 -0.788719 3 6 0 -1.342227 0.788009 -0.005146 4 8 0 -2.221490 0.307881 0.896302 5 1 0 -2.206220 -0.671069 0.730437 6 8 0 -1.129327 1.986108 -0.132451 7 7 0 -1.456279 -1.519174 -0.760613 8 1 0 -2.184092 -1.450824 -1.473660 9 1 0 -0.887490 -2.329348 -1.010137 10 1 0 -0.469232 0.087112 -1.801622 11 6 0 1.720905 0.580150 -0.398036 12 6 0 3.166768 0.267602 -0.015894 13 1 0 3.823516 1.097694 -0.292429 14 1 0 3.277288 0.103814 1.058656 15 1 0 3.522217 -0.628932 -0.534365 16 1 0 1.686649 0.860217 -1.458318 17 1 0 1.367602 1.451606 0.163483 18 6 0 0.657390 -0.990016 1.301030 19 1 0 1.617787 -1.364767 1.663352 20 1 0 0.376660 -0.131314 1.920297 21 1 0 -0.084028 -1.779280 1.448170 22 1 0 1.149337 -1.452740 -0.736367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3328781 1.1193598 0.9608035 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 496.3582582928 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= 2.40D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.004404 0.000289 -0.006479 Ang= -0.90 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= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 5.95D-15 for 1049 607. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 51. Iteration 1 A^-1*A deviation from orthogonality is 7.04D-07 for 1310 1233. Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 51. Iteration 2 A*A^-1 deviation from orthogonality is 5.76D-15 for 1514 574. Iteration 2 A^-1*A deviation from unit magnitude is 1.44D-15 for 37. Iteration 2 A^-1*A deviation from orthogonality is 7.17D-16 for 1412 708. Error on total polarization charges = 0.00636 SCF Done: E(RHF) = -438.971114701 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0023 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= 218090140 words. Actual scratch disk usage= 194872476 words. GetIJB would need an additional 46504363 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 = 0.5346552758D-01 E2= -0.1685616802D+00 alpha-beta T2 = 0.3040127058D+00 E2= -0.9727341954D+00 beta-beta T2 = 0.5346552758D-01 E2= -0.1685616802D+00 ANorm= 0.1187831537D+01 E2 = -0.1309857556D+01 EUMP2 = -0.44028097225682D+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=4.40D-03 Max=9.01D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.60D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.46D-04 Max=7.38D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-04 Max=2.96D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.71D-05 Max=6.72D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.78D-05 Max=2.52D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.77D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.73D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.04D-07 Max=9.87D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=3.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.91D-08 Max=7.43D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.57D-08 Max=2.30D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.51D-09 Max=9.44D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-09 Max=2.00D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.14D-10 Max=3.77D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.26D-10 Max=1.36D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.61D-11 Max=2.26D-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 0.000011812 0.001432675 -0.000289233 2 6 -0.002654102 0.004366674 -0.001054323 3 6 0.002071195 -0.000376719 -0.000257271 4 8 0.002918451 0.002771328 0.000175647 5 1 -0.002521287 -0.003889902 0.001452472 6 8 -0.001905580 -0.002669858 -0.000147791 7 7 0.001652630 0.001067809 0.000521238 8 1 -0.000345840 -0.000587340 -0.000309391 9 1 0.001057603 -0.000819949 0.000267646 10 1 -0.000623271 0.000105896 0.000544223 11 6 -0.000247358 -0.000119776 0.000050300 12 6 -0.000095419 -0.000348423 0.000099102 13 1 0.000017913 -0.000041460 0.000116451 14 1 0.000042833 -0.000143083 -0.000082886 15 1 0.000035364 0.000001449 0.000023094 16 1 0.000002537 -0.000102853 0.000166024 17 1 0.000149731 -0.000062827 0.000015923 18 6 0.000037948 -0.000118763 -0.000846644 19 1 0.000192884 -0.000227121 0.000178325 20 1 -0.000083686 -0.000020064 -0.000064324 21 1 0.000101469 -0.000345471 -0.000301591 22 1 0.000184172 0.000127776 -0.000256989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366674 RMS 0.001188699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004153888 RMS 0.000968362 Search for a local minimum. Step number 5 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.02D-03 DEPred=-1.33D-03 R= 7.67D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 8.4853D-01 9.8796D-01 Trust test= 7.67D-01 RLast= 3.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00345 0.00367 0.00400 0.00414 Eigenvalues --- 0.01115 0.03010 0.03446 0.03703 0.04211 Eigenvalues --- 0.04524 0.04723 0.04824 0.05032 0.05185 Eigenvalues --- 0.05458 0.05498 0.05606 0.05608 0.05865 Eigenvalues --- 0.06683 0.08502 0.12326 0.15461 0.15923 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16017 0.16429 0.17177 0.17468 0.18483 Eigenvalues --- 0.19698 0.22031 0.23905 0.26190 0.28265 Eigenvalues --- 0.29369 0.29640 0.29941 0.31297 0.33531 Eigenvalues --- 0.33589 0.33955 0.34129 0.34228 0.34242 Eigenvalues --- 0.34344 0.34481 0.34489 0.34599 0.36412 Eigenvalues --- 0.44207 0.44289 0.50323 0.55014 0.94173 RFO step: Lambda=-6.40425198D-04 EMin= 2.35019509D-03 Quartic linear search produced a step of -0.14933. Iteration 1 RMS(Cart)= 0.02938607 RMS(Int)= 0.00113780 Iteration 2 RMS(Cart)= 0.00116262 RMS(Int)= 0.00002144 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00002142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91831 0.00119 0.00060 0.00023 0.00083 2.91914 R2 2.89814 -0.00090 -0.00038 -0.00067 -0.00106 2.89708 R3 2.88701 0.00106 0.00042 0.00119 0.00161 2.88862 R4 2.08097 -0.00013 0.00000 -0.00020 -0.00020 2.08077 R5 2.87866 0.00088 -0.00093 0.00747 0.00654 2.88520 R6 2.77943 -0.00062 -0.00014 0.00052 0.00038 2.77981 R7 2.07396 0.00052 -0.00001 0.00035 0.00034 2.07430 R8 2.54674 0.00157 0.00055 -0.00028 0.00026 2.54701 R9 2.31210 -0.00328 -0.00064 -0.00103 -0.00166 2.31043 R10 1.87653 0.00415 -0.00118 0.01212 0.01094 1.88747 R11 1.92976 -0.00029 0.00027 -0.00094 -0.00067 1.92909 R12 1.92915 -0.00086 -0.00003 -0.00142 -0.00144 1.92771 R13 2.88717 -0.00019 -0.00009 -0.00020 -0.00029 2.88688 R14 2.07337 0.00000 -0.00001 -0.00002 -0.00003 2.07334 R15 2.06971 0.00014 0.00027 -0.00058 -0.00031 2.06941 R16 2.06737 -0.00007 -0.00001 -0.00013 -0.00015 2.06722 R17 2.06465 0.00016 0.00001 0.00025 0.00026 2.06491 R18 2.06917 -0.00004 -0.00003 0.00001 -0.00002 2.06914 R19 2.06498 -0.00019 -0.00010 -0.00015 -0.00025 2.06472 R20 2.06981 -0.00010 0.00001 -0.00025 -0.00024 2.06956 R21 2.06516 0.00014 0.00004 0.00044 0.00048 2.06563 A1 1.94025 -0.00008 -0.00168 0.00434 0.00266 1.94291 A2 1.95450 0.00073 0.00170 -0.00247 -0.00076 1.95374 A3 1.83160 -0.00008 0.00062 0.00064 0.00126 1.83286 A4 1.96443 -0.00056 -0.00036 -0.00128 -0.00165 1.96278 A5 1.87420 0.00012 0.00061 -0.00317 -0.00256 1.87164 A6 1.89144 -0.00011 -0.00085 0.00198 0.00113 1.89257 A7 1.92743 0.00065 0.00001 -0.00172 -0.00174 1.92570 A8 1.92278 0.00122 -0.00022 0.00352 0.00324 1.92601 A9 1.88301 -0.00070 -0.00063 0.00631 0.00566 1.88867 A10 1.89396 -0.00285 -0.00262 -0.01555 -0.01817 1.87579 A11 1.86066 0.00110 0.00036 0.01242 0.01275 1.87341 A12 1.97522 0.00062 0.00311 -0.00466 -0.00153 1.97368 A13 1.97675 0.00324 0.00192 0.00378 0.00571 1.98247 A14 2.17406 -0.00168 0.00002 -0.00433 -0.00429 2.16977 A15 2.13174 -0.00154 -0.00235 0.00024 -0.00209 2.12965 A16 1.80232 0.00400 0.00257 0.00738 0.00996 1.81227 A17 1.91069 0.00105 -0.00026 0.00730 0.00699 1.91767 A18 1.91372 0.00097 0.00019 0.01063 0.01077 1.92449 A19 1.85412 -0.00043 -0.00098 0.00519 0.00409 1.85821 A20 1.98239 -0.00079 -0.00013 -0.00214 -0.00227 1.98012 A21 1.89538 0.00013 0.00003 0.00006 0.00009 1.89547 A22 1.90708 0.00020 -0.00011 0.00011 0.00001 1.90709 A23 1.90020 0.00039 0.00030 0.00105 0.00134 1.90154 A24 1.91751 0.00021 -0.00010 0.00055 0.00044 1.91796 A25 1.85696 -0.00011 0.00003 0.00054 0.00057 1.85752 A26 1.92801 -0.00014 0.00007 -0.00110 -0.00103 1.92698 A27 1.95238 0.00004 -0.00002 0.00048 0.00045 1.95284 A28 1.93507 -0.00001 -0.00016 0.00046 0.00030 1.93538 A29 1.87719 0.00006 0.00004 0.00020 0.00023 1.87743 A30 1.88252 0.00006 0.00006 0.00004 0.00010 1.88262 A31 1.88611 -0.00002 0.00003 -0.00008 -0.00005 1.88607 A32 1.92858 0.00029 -0.00001 0.00063 0.00062 1.92920 A33 1.93652 -0.00010 0.00037 -0.00158 -0.00121 1.93531 A34 1.94201 0.00053 0.00019 0.00333 0.00351 1.94553 A35 1.88248 -0.00016 -0.00032 0.00017 -0.00016 1.88232 A36 1.87963 -0.00043 -0.00104 0.00075 -0.00029 1.87934 A37 1.89252 -0.00017 0.00076 -0.00339 -0.00262 1.88990 D1 -1.21579 -0.00103 0.00116 -0.00435 -0.00320 -1.21899 D2 2.97547 0.00132 0.00453 0.01382 0.01837 2.99384 D3 0.81146 0.00024 0.00124 0.01320 0.01443 0.82589 D4 0.99836 -0.00127 0.00067 -0.00456 -0.00389 0.99447 D5 -1.09357 0.00108 0.00405 0.01361 0.01768 -1.07588 D6 3.02561 0.00000 0.00075 0.01299 0.01374 3.03935 D7 3.04662 -0.00108 0.00091 -0.00308 -0.00218 3.04444 D8 0.95470 0.00126 0.00428 0.01509 0.01939 0.97409 D9 -1.20931 0.00018 0.00099 0.01448 0.01545 -1.19387 D10 -2.97552 0.00012 -0.00166 0.00593 0.00427 -2.97125 D11 -0.85871 0.00019 -0.00135 0.00589 0.00455 -0.85416 D12 1.16004 0.00024 -0.00135 0.00663 0.00527 1.16531 D13 1.09897 -0.00035 -0.00231 0.00676 0.00446 1.10343 D14 -3.06740 -0.00028 -0.00200 0.00673 0.00474 -3.06267 D15 -1.04866 -0.00023 -0.00200 0.00746 0.00546 -1.04320 D16 -0.98119 0.00004 -0.00145 0.00714 0.00569 -0.97550 D17 1.13561 0.00011 -0.00114 0.00711 0.00597 1.14158 D18 -3.12883 0.00017 -0.00115 0.00784 0.00670 -3.12213 D19 2.95871 0.00012 -0.00091 0.01022 0.00932 2.96802 D20 -1.23728 0.00004 -0.00108 0.00982 0.00874 -1.22854 D21 0.87151 0.00012 0.00027 0.00670 0.00697 0.87848 D22 -1.12345 0.00015 -0.00209 0.01305 0.01096 -1.11249 D23 0.96376 0.00007 -0.00226 0.01264 0.01038 0.97414 D24 3.07255 0.00015 -0.00090 0.00952 0.00861 3.08116 D25 0.94664 -0.00011 -0.00210 0.00963 0.00753 0.95417 D26 3.03385 -0.00020 -0.00227 0.00922 0.00695 3.04080 D27 -1.14055 -0.00012 -0.00092 0.00610 0.00518 -1.13537 D28 -1.70300 -0.00089 -0.00684 -0.01450 -0.02136 -1.72436 D29 1.40117 -0.00043 -0.01430 -0.02357 -0.03787 1.36330 D30 0.40620 -0.00080 -0.00874 -0.02108 -0.02978 0.37642 D31 -2.77282 -0.00034 -0.01619 -0.03016 -0.04628 -2.81910 D32 2.53905 -0.00102 -0.00630 -0.02818 -0.03453 2.50452 D33 -0.63997 -0.00056 -0.01376 -0.03725 -0.05103 -0.69100 D34 -2.74567 -0.00021 -0.01538 0.09806 0.08266 -2.66301 D35 -0.71806 0.00043 -0.01659 0.11453 0.09798 -0.62007 D36 1.42544 0.00005 -0.01364 0.10781 0.09416 1.51960 D37 -2.83013 0.00068 -0.01486 0.12428 0.10948 -2.72066 D38 -0.63603 0.00019 -0.01421 0.10550 0.09123 -0.54480 D39 1.39158 0.00083 -0.01542 0.12197 0.10655 1.49813 D40 -0.08378 -0.00100 -0.00897 -0.02287 -0.03187 -0.11565 D41 3.09421 -0.00144 -0.00184 -0.01394 -0.01574 3.07847 D42 3.04082 0.00002 0.00064 -0.00006 0.00058 3.04140 D43 -1.15182 0.00004 0.00072 -0.00024 0.00048 -1.15135 D44 0.95487 0.00004 0.00063 0.00030 0.00094 0.95581 D45 0.92671 0.00010 0.00048 0.00053 0.00101 0.92772 D46 3.01725 0.00012 0.00055 0.00035 0.00091 3.01816 D47 -1.15924 0.00012 0.00047 0.00090 0.00137 -1.15787 D48 -1.10047 -0.00011 0.00034 -0.00102 -0.00068 -1.10115 D49 0.99008 -0.00010 0.00041 -0.00120 -0.00079 0.98929 D50 3.09677 -0.00010 0.00032 -0.00065 -0.00033 3.09644 Item Value Threshold Converged? Maximum Force 0.004154 0.000450 NO RMS Force 0.000968 0.000300 NO Maximum Displacement 0.139106 0.001800 NO RMS Displacement 0.029528 0.001200 NO Predicted change in Energy=-3.769050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017721 0.015618 0.027226 2 6 0 0.012216 0.040993 1.571471 3 6 0 1.453857 0.053837 2.074034 4 8 0 1.904797 -1.159413 2.449923 5 1 0 1.096415 -1.743172 2.391965 6 8 0 2.170058 1.044630 2.088357 7 7 0 -0.634542 -1.162976 2.115569 8 1 0 -1.019218 -0.962718 3.039697 9 1 0 -1.421894 -1.437324 1.527847 10 1 0 -0.460020 0.972814 1.908504 11 6 0 0.459217 1.348373 -0.561502 12 6 0 0.228681 1.465155 -2.067156 13 1 0 0.491347 2.467926 -2.416624 14 1 0 0.835388 0.750687 -2.628799 15 1 0 -0.822656 1.287327 -2.316092 16 1 0 -0.071520 2.164452 -0.055433 17 1 0 1.522245 1.483356 -0.335769 18 6 0 0.747536 -1.180218 -0.539303 19 1 0 0.567290 -1.277014 -1.612582 20 1 0 1.825753 -1.060276 -0.389468 21 1 0 0.437290 -2.114889 -0.064989 22 1 0 -1.081204 -0.095265 -0.235689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544743 0.000000 3 C 2.521196 1.526783 0.000000 4 O 3.308509 2.407180 1.347818 0.000000 5 H 3.150656 2.243199 1.859592 0.998806 0.000000 6 O 3.177028 2.435311 1.222628 2.249200 3.002786 7 N 2.476030 1.471013 2.417389 2.561259 1.846411 8 H 3.321915 2.055962 2.842884 2.989379 2.346181 9 H 2.516864 2.060097 3.285092 3.463284 2.679949 10 H 2.156631 1.097674 2.129518 3.229843 3.167460 11 C 1.533071 2.541382 3.100191 4.177005 4.322805 12 C 2.558966 3.913399 4.543383 5.486504 5.561482 13 H 3.499338 4.693023 5.188475 6.232071 6.420435 14 H 2.884890 4.338610 4.794241 5.530419 5.612089 15 H 2.785014 4.166954 5.096786 6.011692 5.918831 16 H 2.151096 2.676361 3.363942 4.607681 4.756402 17 H 2.158128 2.828102 2.802740 3.858841 4.246451 18 C 1.528593 2.547041 2.975116 3.205488 3.005157 19 H 2.168434 3.490479 4.018496 4.278633 4.066162 20 H 2.174759 2.889116 2.729175 2.842220 2.955445 21 H 2.180505 2.739802 3.211262 3.064521 2.570845 22 H 1.101097 2.116591 3.432723 4.154651 3.789748 6 7 8 9 10 6 O 0.000000 7 N 3.569320 0.000000 8 H 3.886640 1.020829 0.000000 9 H 4.401862 1.020102 1.634959 0.000000 10 H 2.637198 2.152889 2.310537 2.622760 0.000000 11 C 3.168752 3.830129 4.527200 3.957786 2.662136 12 C 4.605874 5.014719 5.790662 4.906407 4.064798 13 H 5.013851 5.915391 6.619861 5.871143 4.674098 14 H 4.911141 5.322765 6.205414 5.211566 4.723827 15 H 5.330517 5.067444 5.812557 4.749598 4.251781 16 H 3.297652 4.012733 4.500795 4.159698 2.329804 17 H 2.547259 4.202839 4.882221 4.546581 3.037563 18 C 3.725334 2.993122 3.997245 3.007597 3.476420 19 H 4.653585 3.918739 4.925392 3.720867 4.302922 20 H 3.269372 3.512664 4.456742 3.790181 3.826080 21 H 4.197850 2.609558 3.617732 2.540234 3.772764 22 H 4.155870 2.620673 3.388875 2.242154 2.474717 11 12 13 14 15 11 C 0.000000 12 C 1.527671 0.000000 13 H 2.167005 1.093925 0.000000 14 H 2.184594 1.092704 1.764170 0.000000 15 H 2.173825 1.094943 1.769329 1.770559 0.000000 16 H 1.097165 2.150852 2.446249 3.073016 2.538530 17 H 1.095083 2.161329 2.522318 2.503311 3.075495 18 C 2.545073 3.098635 4.110830 2.846420 3.422172 19 H 2.830037 2.800140 3.831035 2.283888 3.000454 20 H 2.774636 3.426817 4.282314 3.045490 4.029540 21 H 3.498742 4.107178 5.151244 3.865635 4.269662 22 H 2.136151 2.739521 3.714746 3.180555 2.511272 16 17 18 19 20 16 H 0.000000 17 H 1.755725 0.000000 18 C 3.477327 2.781407 0.000000 19 H 3.830990 3.187763 1.092605 0.000000 20 H 3.756340 2.562238 1.095166 1.768252 0.000000 21 H 4.309495 3.767999 1.093086 1.764648 1.773507 22 H 2.481587 3.046310 2.147928 2.451509 3.066805 21 22 21 H 0.000000 22 H 2.532557 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 0.759886 -0.592666 -0.171344 2 6 0 -0.623921 -0.306473 -0.795364 3 6 0 -1.341885 0.790817 -0.013348 4 8 0 -2.244557 0.320820 0.870338 5 1 0 -2.271262 -0.660372 0.685503 6 8 0 -1.097602 1.984228 -0.117827 7 7 0 -1.467593 -1.510369 -0.743081 8 1 0 -2.146751 -1.491557 -1.504975 9 1 0 -0.899628 -2.346175 -0.882557 10 1 0 -0.469453 0.066814 -1.815993 11 6 0 1.726574 0.575113 -0.399635 12 6 0 3.169667 0.253946 -0.014779 13 1 0 3.831059 1.080341 -0.291014 14 1 0 3.277787 0.090117 1.060149 15 1 0 3.520929 -0.644816 -0.532218 16 1 0 1.694312 0.853949 -1.460286 17 1 0 1.377023 1.448470 0.160961 18 6 0 0.652155 -0.981899 1.302932 19 1 0 1.612616 -1.347428 1.674000 20 1 0 0.362027 -0.120574 1.913942 21 1 0 -0.085578 -1.774081 1.454710 22 1 0 1.152481 -1.455506 -0.731513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3508149 1.1182056 0.9589972 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 496.4182679602 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= 2.38D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Initial guess from the checkpoint file: "/scratch/webmo-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002495 0.001308 0.002209 Ang= 0.41 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= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 51. Iteration 1 A*A^-1 deviation from orthogonality is 6.42D-15 for 1235 786. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 793. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-11 for 1287 1233. Error on total polarization charges = 0.00637 SCF Done: E(RHF) = -438.971315747 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0023 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= 218251760 words. Actual scratch disk usage= 194962416 words. GetIJB would need an additional 46504281 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 = 0.5348218984D-01 E2= -0.1686101357D+00 alpha-beta T2 = 0.3040473795D+00 E2= -0.9728101262D+00 beta-beta T2 = 0.5348218984D-01 E2= -0.1686101357D+00 ANorm= 0.1187860160D+01 E2 = -0.1310030398D+01 EUMP2 = -0.44028134614442D+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=4.40D-03 Max=9.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.53D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.45D-04 Max=7.26D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.81D-04 Max=2.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.69D-05 Max=6.79D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.77D-05 Max=2.41D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.70D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.71D-06 Max=2.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.00D-07 Max=9.34D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.81D-07 Max=3.60D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.00D-08 Max=6.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-08 Max=2.20D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.58D-09 Max=9.79D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.64D-09 Max=2.10D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.16D-10 Max=3.88D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.27D-10 Max=1.40D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.64D-11 Max=2.62D-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 0.000069739 0.001220616 -0.000003100 2 6 -0.000404830 0.000213678 0.000382112 3 6 0.001338444 -0.001786476 -0.002389596 4 8 0.001324096 0.001931022 0.001091834 5 1 -0.001140559 0.000405712 -0.000104244 6 8 -0.000551309 -0.000474999 0.000764031 7 7 -0.001191811 0.000090567 0.000260186 8 1 -0.000083334 -0.000422660 -0.000417856 9 1 0.000168785 -0.000125016 0.000400640 10 1 0.000159129 -0.000153538 0.000360271 11 6 0.000018653 -0.000151036 0.000084717 12 6 -0.000094996 -0.000116242 0.000026373 13 1 0.000016266 -0.000010450 -0.000016959 14 1 0.000003322 -0.000020149 -0.000006160 15 1 0.000022295 0.000007737 0.000010780 16 1 -0.000005264 -0.000043243 0.000079328 17 1 0.000078129 0.000007450 0.000033942 18 6 0.000040760 -0.000109809 -0.000403641 19 1 0.000071691 -0.000212341 0.000169549 20 1 -0.000005117 0.000070805 -0.000068233 21 1 0.000094319 -0.000179124 -0.000250064 22 1 0.000071589 -0.000142504 -0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389596 RMS 0.000609424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829043 RMS 0.000405676 Search for a local minimum. Step number 6 out of a maximum of 118 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 4 5 6 DE= -3.74D-04 DEPred=-3.77D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.4270D+00 7.9731D-01 Trust test= 9.92D-01 RLast= 2.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 0 Eigenvalues --- 0.00233 0.00317 0.00361 0.00397 0.00400 Eigenvalues --- 0.01137 0.03024 0.03459 0.03699 0.04232 Eigenvalues --- 0.04421 0.04734 0.04827 0.05019 0.05386 Eigenvalues --- 0.05456 0.05578 0.05604 0.05613 0.05844 Eigenvalues --- 0.06733 0.08477 0.12309 0.15421 0.15876 Eigenvalues --- 0.15972 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16483 0.17248 0.17500 0.19064 Eigenvalues --- 0.21469 0.22136 0.23674 0.25779 0.28156 Eigenvalues --- 0.29331 0.29630 0.29651 0.30897 0.33540 Eigenvalues --- 0.33581 0.33955 0.34127 0.34231 0.34244 Eigenvalues --- 0.34344 0.34483 0.34486 0.34598 0.36792 Eigenvalues --- 0.44121 0.44244 0.48900 0.57287 0.93629 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.69192451D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05174 -0.05174 Iteration 1 RMS(Cart)= 0.03100238 RMS(Int)= 0.00047773 Iteration 2 RMS(Cart)= 0.00066028 RMS(Int)= 0.00001953 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00001952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91914 0.00034 0.00004 0.00008 0.00012 2.91926 R2 2.89708 -0.00036 -0.00005 -0.00112 -0.00117 2.89591 R3 2.88862 0.00064 0.00008 0.00211 0.00219 2.89082 R4 2.08077 -0.00005 -0.00001 -0.00015 -0.00016 2.08061 R5 2.88520 0.00072 0.00034 0.00527 0.00561 2.89081 R6 2.77981 0.00095 0.00002 0.00326 0.00328 2.78310 R7 2.07430 -0.00009 0.00002 -0.00044 -0.00042 2.07388 R8 2.54701 -0.00177 0.00001 -0.00417 -0.00415 2.54285 R9 2.31043 -0.00070 -0.00009 -0.00068 -0.00077 2.30966 R10 1.88747 0.00069 0.00057 0.00557 0.00613 1.89360 R11 1.92909 -0.00043 -0.00003 -0.00136 -0.00140 1.92769 R12 1.92771 -0.00033 -0.00007 -0.00112 -0.00120 1.92652 R13 2.88688 -0.00001 -0.00001 -0.00005 -0.00007 2.88681 R14 2.07334 0.00001 0.00000 0.00002 0.00002 2.07336 R15 2.06941 0.00008 -0.00002 0.00002 0.00000 2.06941 R16 2.06722 0.00000 -0.00001 -0.00003 -0.00003 2.06718 R17 2.06491 0.00002 0.00001 0.00008 0.00010 2.06501 R18 2.06914 -0.00002 0.00000 -0.00005 -0.00005 2.06909 R19 2.06472 -0.00016 -0.00001 -0.00048 -0.00050 2.06423 R20 2.06956 -0.00001 -0.00001 0.00003 0.00002 2.06958 R21 2.06563 0.00002 0.00002 0.00023 0.00025 2.06588 A1 1.94291 -0.00009 0.00014 0.00135 0.00149 1.94440 A2 1.95374 0.00044 -0.00004 -0.00106 -0.00110 1.95264 A3 1.83286 -0.00013 0.00007 0.00054 0.00060 1.83346 A4 1.96278 -0.00032 -0.00009 -0.00171 -0.00179 1.96098 A5 1.87164 0.00016 -0.00013 0.00005 -0.00008 1.87155 A6 1.89257 -0.00007 0.00006 0.00105 0.00111 1.89368 A7 1.92570 -0.00050 -0.00009 -0.00294 -0.00304 1.92266 A8 1.92601 0.00011 0.00017 0.00397 0.00413 1.93015 A9 1.88867 0.00012 0.00029 0.00137 0.00167 1.89034 A10 1.87579 0.00069 -0.00094 0.00412 0.00319 1.87897 A11 1.87341 -0.00019 0.00066 -0.00086 -0.00019 1.87321 A12 1.97368 -0.00026 -0.00008 -0.00590 -0.00598 1.96771 A13 1.98247 0.00099 0.00030 0.00398 0.00417 1.98664 A14 2.16977 -0.00032 -0.00022 -0.00183 -0.00216 2.16761 A15 2.12965 -0.00061 -0.00011 -0.00083 -0.00105 2.12861 A16 1.81227 -0.00183 0.00052 -0.01352 -0.01300 1.79927 A17 1.91767 0.00057 0.00036 0.00597 0.00631 1.92398 A18 1.92449 0.00041 0.00056 0.00624 0.00677 1.93127 A19 1.85821 -0.00039 0.00021 -0.00015 0.00000 1.85821 A20 1.98012 -0.00031 -0.00012 -0.00185 -0.00197 1.97815 A21 1.89547 0.00004 0.00000 -0.00031 -0.00031 1.89516 A22 1.90709 0.00009 0.00000 0.00037 0.00037 1.90746 A23 1.90154 0.00014 0.00007 0.00084 0.00091 1.90245 A24 1.91796 0.00011 0.00002 0.00083 0.00085 1.91881 A25 1.85752 -0.00005 0.00003 0.00025 0.00028 1.85780 A26 1.92698 0.00003 -0.00005 -0.00008 -0.00013 1.92684 A27 1.95284 -0.00001 0.00002 0.00011 0.00013 1.95297 A28 1.93538 -0.00001 0.00002 0.00005 0.00007 1.93544 A29 1.87743 -0.00001 0.00001 -0.00004 -0.00003 1.87740 A30 1.88262 0.00000 0.00001 0.00004 0.00004 1.88266 A31 1.88607 0.00000 0.00000 -0.00008 -0.00008 1.88599 A32 1.92920 0.00021 0.00003 0.00153 0.00156 1.93077 A33 1.93531 -0.00015 -0.00006 -0.00183 -0.00189 1.93342 A34 1.94553 0.00039 0.00018 0.00348 0.00366 1.94919 A35 1.88232 -0.00008 -0.00001 -0.00061 -0.00061 1.88171 A36 1.87934 -0.00033 -0.00001 -0.00098 -0.00100 1.87834 A37 1.88990 -0.00007 -0.00014 -0.00175 -0.00189 1.88801 D1 -1.21899 0.00038 -0.00017 -0.02896 -0.02913 -1.24812 D2 2.99384 -0.00023 0.00095 -0.03470 -0.03375 2.96009 D3 0.82589 -0.00006 0.00075 -0.03084 -0.03009 0.79579 D4 0.99447 0.00024 -0.00020 -0.03101 -0.03121 0.96326 D5 -1.07588 -0.00037 0.00091 -0.03675 -0.03583 -1.11171 D6 3.03935 -0.00020 0.00071 -0.03288 -0.03218 3.00717 D7 3.04444 0.00031 -0.00011 -0.02998 -0.03009 3.01435 D8 0.97409 -0.00030 0.00100 -0.03572 -0.03471 0.93938 D9 -1.19387 -0.00013 0.00080 -0.03185 -0.03106 -1.22492 D10 -2.97125 0.00013 0.00022 0.00641 0.00663 -2.96462 D11 -0.85416 0.00014 0.00024 0.00604 0.00628 -0.84788 D12 1.16531 0.00015 0.00027 0.00636 0.00663 1.17195 D13 1.10343 -0.00014 0.00023 0.00810 0.00833 1.11176 D14 -3.06267 -0.00014 0.00024 0.00773 0.00798 -3.05469 D15 -1.04320 -0.00013 0.00028 0.00805 0.00834 -1.03486 D16 -0.97550 0.00003 0.00029 0.00778 0.00807 -0.96744 D17 1.14158 0.00003 0.00031 0.00741 0.00772 1.14930 D18 -3.12213 0.00004 0.00035 0.00773 0.00807 -3.11406 D19 2.96802 0.00002 0.00048 -0.00213 -0.00164 2.96638 D20 -1.22854 -0.00004 0.00045 -0.00307 -0.00262 -1.23116 D21 0.87848 0.00004 0.00036 -0.00420 -0.00384 0.87464 D22 -1.11249 0.00001 0.00057 -0.00253 -0.00196 -1.11445 D23 0.97414 -0.00005 0.00054 -0.00348 -0.00294 0.97120 D24 3.08116 0.00002 0.00045 -0.00460 -0.00416 3.07700 D25 0.95417 -0.00003 0.00039 -0.00282 -0.00243 0.95175 D26 3.04080 -0.00009 0.00036 -0.00377 -0.00341 3.03740 D27 -1.13537 -0.00001 0.00027 -0.00489 -0.00462 -1.13999 D28 -1.72436 -0.00105 -0.00111 -0.04777 -0.04887 -1.77324 D29 1.36330 0.00008 -0.00196 -0.02035 -0.02231 1.34100 D30 0.37642 -0.00079 -0.00154 -0.04213 -0.04367 0.33275 D31 -2.81910 0.00035 -0.00239 -0.01471 -0.01710 -2.83620 D32 2.50452 -0.00081 -0.00179 -0.04731 -0.04910 2.45542 D33 -0.69100 0.00032 -0.00264 -0.01989 -0.02253 -0.71353 D34 -2.66301 -0.00009 0.00428 0.04592 0.05019 -2.61282 D35 -0.62007 0.00002 0.00507 0.05302 0.05811 -0.56196 D36 1.51960 0.00003 0.00487 0.04465 0.04950 1.56910 D37 -2.72066 0.00014 0.00566 0.05175 0.05742 -2.66323 D38 -0.54480 -0.00003 0.00472 0.04647 0.05117 -0.49363 D39 1.49813 0.00008 0.00551 0.05357 0.05910 1.55723 D40 -0.11565 0.00034 -0.00165 0.00905 0.00740 -0.10825 D41 3.07847 -0.00078 -0.00081 -0.01763 -0.01845 3.06002 D42 3.04140 0.00000 0.00003 0.00102 0.00105 3.04245 D43 -1.15135 0.00000 0.00002 0.00098 0.00101 -1.15034 D44 0.95581 -0.00001 0.00005 0.00099 0.00104 0.95685 D45 0.92772 0.00006 0.00005 0.00204 0.00210 0.92982 D46 3.01816 0.00006 0.00005 0.00201 0.00205 3.02021 D47 -1.15787 0.00005 0.00007 0.00202 0.00209 -1.15579 D48 -1.10115 -0.00003 -0.00004 0.00080 0.00076 -1.10038 D49 0.98929 -0.00002 -0.00004 0.00076 0.00072 0.99001 D50 3.09644 -0.00003 -0.00002 0.00077 0.00076 3.09720 Item Value Threshold Converged? Maximum Force 0.001829 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.122044 0.001800 NO RMS Displacement 0.030856 0.001200 NO Predicted change in Energy=-1.103771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008510 0.015429 0.024898 2 6 0 0.024696 0.038438 1.569175 3 6 0 1.471544 0.022909 2.065696 4 8 0 1.886146 -1.183270 2.494565 5 1 0 1.051718 -1.736800 2.456548 6 8 0 2.211612 0.995549 2.055867 7 7 0 -0.649217 -1.149844 2.119467 8 1 0 -1.068528 -0.930813 3.023229 9 1 0 -1.412041 -1.444749 1.510823 10 1 0 -0.427676 0.978521 1.909763 11 6 0 0.453326 1.352513 -0.564443 12 6 0 0.207869 1.468336 -2.067775 13 1 0 0.460540 2.473007 -2.419095 14 1 0 0.814048 0.758224 -2.635578 15 1 0 -0.844502 1.283563 -2.306964 16 1 0 -0.079512 2.163214 -0.051959 17 1 0 1.517215 1.495193 -0.347667 18 6 0 0.770712 -1.171525 -0.544401 19 1 0 0.589589 -1.271910 -1.616934 20 1 0 1.847486 -1.035671 -0.397722 21 1 0 0.477886 -2.111856 -0.069892 22 1 0 -1.071086 -0.106554 -0.236414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544806 0.000000 3 C 2.521006 1.529752 0.000000 4 O 3.335545 2.411206 1.345620 0.000000 5 H 3.179200 2.234653 1.850836 1.002053 0.000000 6 O 3.164556 2.436295 1.222222 2.246250 2.995268 7 N 2.481045 1.472751 2.424019 2.563177 1.830661 8 H 3.317981 2.061276 2.877224 3.012194 2.337987 9 H 2.511970 2.065784 3.282829 3.451688 2.655145 10 H 2.157768 1.097450 2.131794 3.220110 3.140151 11 C 1.532452 2.542212 3.118051 4.223825 4.362146 12 C 2.556763 3.912233 4.557599 5.537380 5.608429 13 H 3.497542 4.692908 5.209458 6.288464 6.468683 14 H 2.882096 4.338331 4.803640 5.589021 5.675506 15 H 2.782916 4.162967 5.106219 6.049495 5.950570 16 H 2.150332 2.674623 3.386908 4.641935 4.773091 17 H 2.157855 2.832672 2.827370 3.922825 4.304194 18 C 1.529755 2.547107 2.954732 3.237228 3.066626 19 H 2.170387 3.491047 4.002020 4.312000 4.125887 20 H 2.174429 2.888764 2.707462 2.896309 3.044944 21 H 2.184242 2.741476 3.178886 3.069513 2.617795 22 H 1.101014 2.117053 3.432410 4.166868 3.796847 6 7 8 9 10 6 O 0.000000 7 N 3.576464 0.000000 8 H 3.925045 1.020090 0.000000 9 H 4.402611 1.019469 1.633862 0.000000 10 H 2.643384 2.150116 2.301315 2.645821 0.000000 11 C 3.175691 3.831548 4.516747 3.951075 2.652872 12 C 4.609006 5.012231 5.770911 4.890453 4.057665 13 H 5.027367 5.912288 6.598706 5.856588 4.664915 14 H 4.900935 5.328444 6.198308 5.196267 4.717047 15 H 5.334518 5.054987 5.776210 4.726656 4.248245 16 H 3.325000 4.002001 4.473023 4.151544 2.317989 17 H 2.551236 4.216206 4.892290 4.547282 3.024159 18 C 3.678831 3.018751 4.021035 3.010482 3.475882 19 H 4.611052 3.938303 4.939313 3.717426 4.305446 20 H 3.206016 3.547224 4.496336 3.799263 3.815471 21 H 4.144952 2.643694 3.654266 2.552550 3.780147 22 H 4.152745 2.610863 3.362243 2.227073 2.489466 11 12 13 14 15 11 C 0.000000 12 C 1.527636 0.000000 13 H 2.166862 1.093907 0.000000 14 H 2.184697 1.092755 1.764175 0.000000 15 H 2.173820 1.094914 1.769318 1.770524 0.000000 16 H 1.097174 2.151500 2.447643 3.073683 2.538512 17 H 1.095084 2.161916 2.522597 2.504417 3.075929 18 C 2.543994 3.099408 4.110146 2.845844 3.426806 19 H 2.830884 2.803198 3.832039 2.282424 3.010515 20 H 2.770362 3.427459 4.280233 3.048615 4.033714 21 H 3.499577 4.108798 5.151701 3.864338 4.275754 22 H 2.135488 2.733109 3.710001 3.171365 2.504184 16 17 18 19 20 16 H 0.000000 17 H 1.755913 0.000000 18 C 3.476473 2.776212 0.000000 19 H 3.833657 3.182513 1.092342 0.000000 20 H 3.750432 2.552814 1.095177 1.767652 0.000000 21 H 4.311292 3.764062 1.093219 1.763895 1.772414 22 H 2.483765 3.045861 2.149707 2.453922 3.067139 21 22 21 H 0.000000 22 H 2.539347 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 0.763951 -0.590777 -0.144667 2 6 0 -0.617423 -0.325409 -0.783268 3 6 0 -1.345517 0.784254 -0.022564 4 8 0 -2.291643 0.334034 0.821735 5 1 0 -2.319285 -0.648798 0.628383 6 8 0 -1.089321 1.974303 -0.131984 7 7 0 -1.456964 -1.533899 -0.722290 8 1 0 -2.099233 -1.557674 -1.514444 9 1 0 -0.883391 -2.373988 -0.789970 10 1 0 -0.460197 0.030601 -1.809394 11 6 0 1.738579 0.558767 -0.422255 12 6 0 3.179383 0.239304 -0.027668 13 1 0 3.847740 1.048132 -0.337068 14 1 0 3.288365 0.116454 1.052676 15 1 0 3.521235 -0.682153 -0.510255 16 1 0 1.705378 0.794436 -1.493305 17 1 0 1.397778 1.456910 0.103486 18 6 0 0.650465 -0.910010 1.347097 19 1 0 1.606344 -1.265650 1.738283 20 1 0 0.367301 -0.017390 1.914954 21 1 0 -0.094899 -1.686524 1.538374 22 1 0 1.152697 -1.480530 -0.663750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3707089 1.1081515 0.9543282 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 495.9989055240 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-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013808 0.002320 -0.000271 Ang= 1.60 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= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1051. Iteration 1 A*A^-1 deviation from orthogonality is 5.19D-15 for 1045 608. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 450. Iteration 1 A^-1*A deviation from orthogonality is 7.36D-12 for 1343 1342. Error on total polarization charges = 0.00633 SCF Done: E(RHF) = -438.971418830 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0023 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= 218302958 words. Actual scratch disk usage= 195013614 words. GetIJB would need an additional 46502913 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 = 0.5347905417D-01 E2= -0.1686070106D+00 alpha-beta T2 = 0.3040367945D+00 E2= -0.9727904634D+00 beta-beta T2 = 0.5347905417D-01 E2= -0.1686070106D+00 ANorm= 0.1187853065D+01 E2 = -0.1310004485D+01 EUMP2 = -0.44028142331473D+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=4.40D-03 Max=8.95D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.46D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=7.23D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.85D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.65D-05 Max=6.71D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.57D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.65D-06 Max=2.41D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.80D-07 Max=9.49D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.81D-08 Max=6.58D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.55D-08 Max=2.25D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.32D-09 Max=8.98D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.61D-09 Max=2.07D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.11D-10 Max=4.47D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-10 Max=1.40D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.54D-11 Max=2.54D-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 -0.000143855 0.000297316 0.000200422 2 6 -0.000067281 -0.000579654 -0.000219957 3 6 -0.000280787 -0.000089645 0.001019367 4 8 -0.001387404 0.000115632 0.000060885 5 1 0.000387982 -0.000414654 -0.000405960 6 8 0.000219192 0.000695381 -0.000856287 7 7 0.000562836 0.000073345 0.000079798 8 1 0.000125726 0.000149065 -0.000069002 9 1 0.000181370 0.000022353 -0.000126629 10 1 0.000368717 -0.000094739 0.000294254 11 6 0.000123440 -0.000047192 0.000062510 12 6 0.000032830 0.000055595 -0.000017537 13 1 0.000016292 0.000001358 -0.000067091 14 1 -0.000000783 0.000006923 0.000018062 15 1 0.000011036 0.000008716 0.000038213 16 1 -0.000039508 0.000002359 -0.000052910 17 1 0.000050183 -0.000021458 0.000113132 18 6 -0.000149409 -0.000054255 0.000119062 19 1 0.000003464 -0.000135824 0.000012931 20 1 0.000092112 0.000176330 -0.000066218 21 1 -0.000210987 -0.000086263 0.000013321 22 1 0.000104835 -0.000080688 -0.000150366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387404 RMS 0.000307915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102508 RMS 0.000252263 Search for a local minimum. Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.72D-05 DEPred=-1.10D-04 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.4270D+00 5.7350D-01 Trust test= 6.99D-01 RLast= 1.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00227 0.00291 0.00359 0.00395 0.00400 Eigenvalues --- 0.01078 0.02985 0.03470 0.03738 0.04178 Eigenvalues --- 0.04672 0.04788 0.04830 0.05204 0.05401 Eigenvalues --- 0.05455 0.05592 0.05597 0.05611 0.05767 Eigenvalues --- 0.06867 0.08455 0.12302 0.15512 0.15856 Eigenvalues --- 0.15984 0.16000 0.16000 0.16001 0.16010 Eigenvalues --- 0.16118 0.16483 0.17271 0.17606 0.19208 Eigenvalues --- 0.21795 0.22277 0.25023 0.26018 0.28238 Eigenvalues --- 0.29330 0.29639 0.29718 0.32231 0.33578 Eigenvalues --- 0.33624 0.33955 0.34149 0.34235 0.34247 Eigenvalues --- 0.34346 0.34479 0.34487 0.34613 0.37364 Eigenvalues --- 0.44016 0.44243 0.48676 0.57367 0.94366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.67256315D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78022 0.33924 -0.11946 Iteration 1 RMS(Cart)= 0.01947051 RMS(Int)= 0.00011343 Iteration 2 RMS(Cart)= 0.00017252 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91926 -0.00022 0.00007 -0.00046 -0.00039 2.91887 R2 2.89591 0.00002 0.00013 -0.00039 -0.00026 2.89566 R3 2.89082 -0.00008 -0.00029 0.00068 0.00039 2.89120 R4 2.08061 -0.00006 0.00001 -0.00018 -0.00017 2.08044 R5 2.89081 -0.00106 -0.00045 -0.00039 -0.00085 2.88997 R6 2.78310 -0.00064 -0.00068 0.00029 -0.00038 2.78271 R7 2.07388 -0.00014 0.00013 -0.00050 -0.00037 2.07351 R8 2.54285 -0.00015 0.00094 -0.00206 -0.00112 2.54173 R9 2.30966 0.00069 -0.00003 0.00028 0.00025 2.30991 R10 1.89360 -0.00008 -0.00004 0.00156 0.00152 1.89512 R11 1.92769 -0.00008 0.00023 -0.00064 -0.00042 1.92727 R12 1.92652 -0.00007 0.00009 -0.00053 -0.00044 1.92607 R13 2.88681 0.00003 -0.00002 0.00007 0.00005 2.88687 R14 2.07336 0.00000 -0.00001 0.00001 0.00000 2.07336 R15 2.06941 0.00007 -0.00004 0.00013 0.00009 2.06950 R16 2.06718 0.00003 -0.00001 0.00005 0.00004 2.06723 R17 2.06501 -0.00002 0.00001 -0.00001 0.00000 2.06500 R18 2.06909 -0.00002 0.00001 -0.00006 -0.00005 2.06904 R19 2.06423 0.00000 0.00008 -0.00021 -0.00014 2.06409 R20 2.06958 0.00011 -0.00003 0.00025 0.00022 2.06980 R21 2.06588 0.00014 0.00000 0.00035 0.00035 2.06624 A1 1.94440 -0.00010 -0.00001 0.00010 0.00009 1.94448 A2 1.95264 -0.00019 0.00015 -0.00172 -0.00157 1.95107 A3 1.83346 0.00019 0.00002 0.00174 0.00176 1.83521 A4 1.96098 0.00022 0.00020 -0.00034 -0.00014 1.96084 A5 1.87155 0.00005 -0.00029 0.00167 0.00138 1.87293 A6 1.89368 -0.00015 -0.00011 -0.00118 -0.00129 1.89239 A7 1.92266 0.00009 0.00046 -0.00156 -0.00110 1.92156 A8 1.93015 0.00016 -0.00052 0.00273 0.00219 1.93234 A9 1.89034 0.00008 0.00031 0.00221 0.00252 1.89286 A10 1.87897 -0.00034 -0.00287 0.00103 -0.00184 1.87713 A11 1.87321 -0.00016 0.00157 -0.00360 -0.00204 1.87117 A12 1.96771 0.00015 0.00113 -0.00108 0.00004 1.96775 A13 1.98664 -0.00093 -0.00023 -0.00087 -0.00107 1.98557 A14 2.16761 -0.00018 -0.00004 -0.00127 -0.00128 2.16633 A15 2.12861 0.00110 -0.00002 0.00232 0.00234 2.13095 A16 1.79927 0.00074 0.00405 -0.00312 0.00092 1.80019 A17 1.92398 -0.00025 -0.00055 0.00088 0.00032 1.92430 A18 1.93127 -0.00015 -0.00020 0.00165 0.00144 1.93271 A19 1.85821 0.00021 0.00049 0.00022 0.00069 1.85890 A20 1.97815 0.00008 0.00016 -0.00045 -0.00029 1.97786 A21 1.89516 0.00000 0.00008 -0.00002 0.00006 1.89522 A22 1.90746 -0.00009 -0.00008 -0.00041 -0.00049 1.90697 A23 1.90245 -0.00005 -0.00004 0.00018 0.00014 1.90259 A24 1.91881 0.00003 -0.00013 0.00062 0.00049 1.91929 A25 1.85780 0.00002 0.00001 0.00011 0.00011 1.85791 A26 1.92684 0.00010 -0.00009 0.00055 0.00046 1.92730 A27 1.95297 -0.00003 0.00002 -0.00016 -0.00013 1.95284 A28 1.93544 -0.00006 0.00002 -0.00026 -0.00024 1.93521 A29 1.87740 -0.00003 0.00003 -0.00016 -0.00012 1.87727 A30 1.88266 -0.00001 0.00000 0.00003 0.00004 1.88270 A31 1.88599 0.00003 0.00001 -0.00001 0.00000 1.88599 A32 1.93077 0.00018 -0.00027 0.00127 0.00100 1.93176 A33 1.93342 -0.00013 0.00027 -0.00118 -0.00090 1.93251 A34 1.94919 -0.00014 -0.00038 0.00073 0.00035 1.94954 A35 1.88171 -0.00002 0.00012 -0.00038 -0.00027 1.88144 A36 1.87834 -0.00007 0.00019 -0.00120 -0.00101 1.87733 A37 1.88801 0.00020 0.00010 0.00071 0.00081 1.88882 D1 -1.24812 0.00007 0.00602 0.02148 0.02750 -1.22062 D2 2.96009 0.00033 0.00961 0.01948 0.02910 2.98919 D3 0.79579 -0.00002 0.00834 0.01756 0.02589 0.82168 D4 0.96326 0.00013 0.00640 0.01975 0.02614 0.98940 D5 -1.11171 0.00039 0.00999 0.01775 0.02774 -1.08397 D6 3.00717 0.00003 0.00871 0.01582 0.02453 3.03171 D7 3.01435 -0.00004 0.00635 0.01848 0.02484 3.03918 D8 0.93938 0.00022 0.00995 0.01649 0.02643 0.96581 D9 -1.22492 -0.00013 0.00867 0.01456 0.02323 -1.20169 D10 -2.96462 -0.00015 -0.00095 -0.00586 -0.00681 -2.97143 D11 -0.84788 -0.00015 -0.00084 -0.00594 -0.00677 -0.85466 D12 1.17195 -0.00018 -0.00083 -0.00604 -0.00687 1.16507 D13 1.11176 0.00002 -0.00130 -0.00336 -0.00466 1.10710 D14 -3.05469 0.00002 -0.00119 -0.00344 -0.00463 -3.05932 D15 -1.03486 -0.00001 -0.00118 -0.00355 -0.00473 -1.03959 D16 -0.96744 0.00005 -0.00109 -0.00278 -0.00388 -0.97131 D17 1.14930 0.00005 -0.00098 -0.00286 -0.00384 1.14546 D18 -3.11406 0.00002 -0.00097 -0.00297 -0.00394 -3.11800 D19 2.96638 0.00001 0.00147 -0.00464 -0.00316 2.96322 D20 -1.23116 0.00001 0.00162 -0.00505 -0.00343 -1.23459 D21 0.87464 0.00008 0.00168 -0.00446 -0.00279 0.87186 D22 -1.11445 -0.00011 0.00174 -0.00616 -0.00442 -1.11887 D23 0.97120 -0.00011 0.00189 -0.00658 -0.00469 0.96651 D24 3.07700 -0.00005 0.00194 -0.00599 -0.00404 3.07296 D25 0.95175 -0.00002 0.00143 -0.00507 -0.00363 0.94811 D26 3.03740 -0.00002 0.00158 -0.00548 -0.00391 3.03349 D27 -1.13999 0.00004 0.00164 -0.00489 -0.00326 -1.14325 D28 -1.77324 0.00008 0.00819 -0.02253 -0.01434 -1.78758 D29 1.34100 -0.00022 0.00038 -0.01506 -0.01469 1.32631 D30 0.33275 0.00013 0.00604 -0.01950 -0.01345 0.31931 D31 -2.83620 -0.00017 -0.00177 -0.01203 -0.01379 -2.84999 D32 2.45542 0.00003 0.00667 -0.02224 -0.01557 2.43984 D33 -0.71353 -0.00027 -0.00114 -0.01477 -0.01592 -0.72945 D34 -2.61282 -0.00008 -0.00115 0.01626 0.01510 -2.59772 D35 -0.56196 -0.00007 -0.00107 0.01809 0.01703 -0.54493 D36 1.56910 -0.00007 0.00037 0.01592 0.01629 1.58539 D37 -2.66323 -0.00006 0.00046 0.01775 0.01822 -2.64501 D38 -0.49363 0.00025 -0.00035 0.02032 0.01996 -0.47366 D39 1.55723 0.00026 -0.00026 0.02215 0.02189 1.57912 D40 -0.10825 0.00037 -0.00544 0.02314 0.01771 -0.09054 D41 3.06002 0.00069 0.00218 0.01593 0.01811 3.07813 D42 3.04245 0.00003 -0.00016 0.00191 0.00175 3.04420 D43 -1.15034 0.00004 -0.00016 0.00198 0.00182 -1.14853 D44 0.95685 0.00002 -0.00012 0.00168 0.00156 0.95841 D45 0.92982 0.00000 -0.00034 0.00211 0.00177 0.93158 D46 3.02021 0.00001 -0.00034 0.00217 0.00183 3.02204 D47 -1.15579 -0.00001 -0.00030 0.00187 0.00158 -1.15421 D48 -1.10038 -0.00001 -0.00025 0.00152 0.00127 -1.09911 D49 0.99001 0.00000 -0.00025 0.00159 0.00134 0.99135 D50 3.09720 -0.00002 -0.00021 0.00129 0.00108 3.09828 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.067815 0.001800 NO RMS Displacement 0.019474 0.001200 NO Predicted change in Energy=-3.897213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017256 0.018510 0.025737 2 6 0 0.018804 0.036905 1.569806 3 6 0 1.466867 0.041908 2.061598 4 8 0 1.894229 -1.155362 2.500922 5 1 0 1.068794 -1.723044 2.454962 6 8 0 2.195478 1.023099 2.038471 7 7 0 -0.633022 -1.163258 2.120376 8 1 0 -1.065436 -0.949392 3.018938 9 1 0 -1.382310 -1.480635 1.506635 10 1 0 -0.445190 0.968654 1.916968 11 6 0 0.459750 1.351319 -0.560845 12 6 0 0.221563 1.469866 -2.065162 13 1 0 0.486750 2.471528 -2.415920 14 1 0 0.821997 0.752901 -2.630448 15 1 0 -0.831849 1.296678 -2.308291 16 1 0 -0.067432 2.166842 -0.050163 17 1 0 1.524064 1.483294 -0.339186 18 6 0 0.748787 -1.176095 -0.545993 19 1 0 0.563840 -1.275762 -1.617868 20 1 0 1.827261 -1.049524 -0.402673 21 1 0 0.448463 -2.113906 -0.070757 22 1 0 -1.080840 -0.092622 -0.235922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544600 0.000000 3 C 2.519503 1.529304 0.000000 4 O 3.340402 2.409501 1.345027 0.000000 5 H 3.180196 2.232354 1.851555 1.002855 0.000000 6 O 3.155391 2.435188 1.222352 2.247288 2.997363 7 N 2.482591 1.472547 2.421862 2.555753 1.822495 8 H 3.315836 2.061150 2.883008 3.011707 2.339133 9 H 2.510750 2.066407 3.277794 3.439494 2.639318 10 H 2.159318 1.097255 2.129727 3.213304 3.134777 11 C 1.532317 2.542006 3.099363 4.208990 4.349453 12 C 2.556429 3.912478 4.540924 5.526188 5.598571 13 H 3.497572 4.693866 5.187663 6.269822 6.454356 14 H 2.880798 4.335886 4.789223 5.578718 5.661502 15 H 2.782977 4.165366 5.094553 6.047522 5.951449 16 H 2.150258 2.677381 3.365851 4.625277 4.764229 17 H 2.157412 2.828798 2.800826 3.894321 4.277281 18 C 1.529960 2.545751 2.966260 3.255174 3.067131 19 H 2.171232 3.490190 4.011257 4.329995 4.128315 20 H 2.174045 2.888169 2.719143 2.906295 3.032323 21 H 2.184812 2.738986 3.198691 3.102028 2.629989 22 H 1.100922 2.118171 3.433294 4.179805 3.810520 6 7 8 9 10 6 O 0.000000 7 N 3.575931 0.000000 8 H 3.935174 1.019870 0.000000 9 H 4.399103 1.019235 1.633919 0.000000 10 H 2.644023 2.149814 2.297377 2.654352 0.000000 11 C 3.142758 3.834866 4.520432 3.960761 2.665503 12 C 4.575560 5.018206 5.775573 4.902612 4.068554 13 H 4.985911 5.919759 6.606789 5.873621 4.679858 14 H 4.874245 5.325324 6.194818 5.192601 4.725601 15 H 5.304139 5.069902 5.786084 4.750804 4.255575 16 H 3.285012 4.015059 4.486235 4.178112 2.334087 17 H 2.513132 4.207933 4.888810 4.543010 3.038593 18 C 3.689014 3.003179 4.006436 2.974492 3.477313 19 H 4.616906 3.926780 4.925548 3.686731 4.307042 20 H 3.223436 3.525863 4.481645 3.759343 3.823325 21 H 4.164338 2.621909 3.632382 2.498185 3.775162 22 H 4.141493 2.626584 3.365770 2.248104 2.483001 11 12 13 14 15 11 C 0.000000 12 C 1.527663 0.000000 13 H 2.167234 1.093930 0.000000 14 H 2.184625 1.092753 1.764113 0.000000 15 H 2.173656 1.094889 1.769339 1.770504 0.000000 16 H 1.097175 2.151630 2.448828 3.073790 2.537845 17 H 1.095133 2.162333 2.522985 2.505245 3.076122 18 C 2.543931 3.096280 4.107365 2.841009 3.423260 19 H 2.833671 2.802803 3.832104 2.281981 3.007005 20 H 2.767518 3.418985 4.271761 3.036819 4.025780 21 H 3.499729 4.107622 5.150482 3.861363 4.275259 22 H 2.136342 2.735643 3.712761 3.173240 2.507362 16 17 18 19 20 16 H 0.000000 17 H 1.756027 0.000000 18 C 3.476678 2.777799 0.000000 19 H 3.835065 3.188957 1.092270 0.000000 20 H 3.749551 2.551690 1.095293 1.767516 0.000000 21 H 4.311772 3.764149 1.093405 1.763334 1.773178 22 H 2.483280 3.046260 2.148859 2.452462 3.066027 21 22 21 H 0.000000 22 H 2.540008 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 0.761414 -0.596672 -0.161170 2 6 0 -0.623738 -0.319833 -0.786069 3 6 0 -1.335107 0.792992 -0.015131 4 8 0 -2.287517 0.347832 0.823824 5 1 0 -2.317797 -0.636215 0.632899 6 8 0 -1.059596 1.979792 -0.113842 7 7 0 -1.474423 -1.519962 -0.719581 8 1 0 -2.114250 -1.543623 -1.513430 9 1 0 -0.909548 -2.366361 -0.777573 10 1 0 -0.476253 0.039271 -1.812354 11 6 0 1.730200 0.563760 -0.411861 12 6 0 3.172303 0.242374 -0.023522 13 1 0 3.837067 1.061817 -0.312111 14 1 0 3.280669 0.093695 1.053632 15 1 0 3.519250 -0.665297 -0.528043 16 1 0 1.696415 0.823620 -1.477283 17 1 0 1.384023 1.447736 0.134089 18 6 0 0.653817 -0.954501 1.322460 19 1 0 1.610730 -1.320178 1.701477 20 1 0 0.373130 -0.076213 1.913639 21 1 0 -0.090575 -1.736164 1.496864 22 1 0 1.151671 -1.472067 -0.702845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3674549 1.1152627 0.9550362 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 496.3096258160 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-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006170 -0.001027 0.002356 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= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 697. Iteration 1 A*A^-1 deviation from orthogonality is 5.52D-15 for 1263 102. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-10 for 1131 1083. Iteration 2 A*A^-1 deviation from unit magnitude is 9.33D-15 for 242. Iteration 2 A*A^-1 deviation from orthogonality is 7.67D-15 for 1083 599. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 215. Iteration 2 A^-1*A deviation from orthogonality is 7.38D-16 for 1432 45. Error on total polarization charges = 0.00632 SCF Done: E(RHF) = -438.971279829 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0023 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= 218302958 words. Actual scratch disk usage= 195013614 words. GetIJB would need an additional 46503789 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 = 0.5349284605D-01 E2= -0.1686563360D+00 alpha-beta T2 = 0.3040261594D+00 E2= -0.9728494127D+00 beta-beta T2 = 0.5349284605D-01 E2= -0.1686563360D+00 ANorm= 0.1187860199D+01 E2 = -0.1310162085D+01 EUMP2 = -0.44028144191381D+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=4.40D-03 Max=8.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=7.18D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.78D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.66D-05 Max=6.71D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.61D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.68D-06 Max=2.73D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.91D-07 Max=8.87D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-07 Max=3.20D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.94D-08 Max=6.82D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-08 Max=2.24D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.47D-09 Max=9.95D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-09 Max=2.16D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.13D-10 Max=3.97D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-10 Max=1.39D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.52D-11 Max=2.38D-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 -0.000279949 0.000063171 0.000136243 2 6 0.000275380 -0.000647838 -0.000281271 3 6 -0.000269231 -0.000291418 0.000806272 4 8 -0.000443989 -0.000183284 -0.000336958 5 1 0.000291890 0.000195979 0.000154387 6 8 0.000419222 0.000466303 -0.000100043 7 7 -0.000063931 0.000082701 -0.000180911 8 1 0.000097710 0.000100268 0.000067132 9 1 -0.000121132 0.000096459 -0.000200965 10 1 0.000106667 0.000015715 0.000020443 11 6 0.000112250 0.000008691 -0.000150904 12 6 -0.000058493 0.000030820 0.000005019 13 1 0.000004586 0.000004791 -0.000018594 14 1 0.000002988 0.000015682 0.000019618 15 1 -0.000010257 0.000006414 -0.000025884 16 1 0.000011384 0.000025742 -0.000006240 17 1 -0.000209937 0.000027054 -0.000089271 18 6 0.000109860 -0.000002766 0.000238385 19 1 -0.000028288 -0.000023340 -0.000023265 20 1 0.000075033 0.000012507 -0.000005747 21 1 -0.000007644 0.000030070 -0.000043302 22 1 -0.000014119 -0.000033721 0.000015852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806272 RMS 0.000202202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628552 RMS 0.000152945 Search for a local minimum. Step number 8 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.86D-05 DEPred=-3.90D-05 R= 4.77D-01 Trust test= 4.77D-01 RLast= 1.03D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 0 0 Eigenvalues --- 0.00194 0.00339 0.00393 0.00400 0.00502 Eigenvalues --- 0.01051 0.03162 0.03480 0.03927 0.04165 Eigenvalues --- 0.04677 0.04766 0.04828 0.05200 0.05355 Eigenvalues --- 0.05456 0.05575 0.05596 0.05610 0.05842 Eigenvalues --- 0.06868 0.08465 0.12301 0.15622 0.15827 Eigenvalues --- 0.15987 0.16000 0.16000 0.16004 0.16029 Eigenvalues --- 0.16120 0.16479 0.17394 0.19091 0.19389 Eigenvalues --- 0.21804 0.22064 0.24875 0.25847 0.28198 Eigenvalues --- 0.29383 0.29635 0.29725 0.32269 0.33578 Eigenvalues --- 0.33581 0.33955 0.34139 0.34239 0.34345 Eigenvalues --- 0.34360 0.34486 0.34491 0.34639 0.37264 Eigenvalues --- 0.44125 0.44273 0.48825 0.57015 0.94623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.14241710D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61360 0.33857 0.07051 -0.02268 Iteration 1 RMS(Cart)= 0.01369561 RMS(Int)= 0.00004639 Iteration 2 RMS(Cart)= 0.00007240 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91887 -0.00004 0.00016 -0.00022 -0.00006 2.91881 R2 2.89566 0.00015 0.00013 0.00012 0.00025 2.89591 R3 2.89120 0.00000 -0.00022 0.00023 0.00001 2.89122 R4 2.08044 0.00001 0.00007 -0.00009 -0.00002 2.08042 R5 2.88997 0.00018 0.00021 -0.00057 -0.00037 2.88960 R6 2.78271 -0.00031 0.00000 -0.00088 -0.00088 2.78183 R7 2.07351 -0.00003 0.00017 -0.00022 -0.00005 2.07347 R8 2.54173 -0.00012 0.00064 -0.00073 -0.00009 2.54164 R9 2.30991 0.00063 -0.00010 0.00060 0.00050 2.31041 R10 1.89512 -0.00036 -0.00063 0.00017 -0.00046 1.89466 R11 1.92727 0.00004 0.00021 -0.00023 -0.00002 1.92726 R12 1.92607 0.00018 0.00020 -0.00001 0.00018 1.92626 R13 2.88687 0.00004 -0.00002 0.00010 0.00008 2.88695 R14 2.07336 0.00001 0.00000 0.00002 0.00002 2.07338 R15 2.06950 -0.00022 -0.00004 -0.00029 -0.00033 2.06917 R16 2.06723 0.00001 -0.00002 0.00005 0.00003 2.06725 R17 2.06500 -0.00002 0.00000 -0.00003 -0.00003 2.06497 R18 2.06904 0.00002 0.00002 0.00000 0.00002 2.06906 R19 2.06409 0.00003 0.00007 -0.00002 0.00005 2.06414 R20 2.06980 0.00007 -0.00009 0.00025 0.00016 2.06996 R21 2.06624 -0.00004 -0.00014 0.00012 -0.00002 2.06622 A1 1.94448 0.00040 -0.00004 0.00163 0.00158 1.94607 A2 1.95107 -0.00032 0.00064 -0.00137 -0.00073 1.95034 A3 1.83521 -0.00006 -0.00068 0.00023 -0.00045 1.83476 A4 1.96084 -0.00001 0.00010 0.00024 0.00034 1.96119 A5 1.87293 -0.00017 -0.00059 -0.00007 -0.00065 1.87228 A6 1.89239 0.00016 0.00047 -0.00068 -0.00021 1.89218 A7 1.92156 0.00055 0.00053 0.00179 0.00232 1.92387 A8 1.93234 -0.00047 -0.00097 -0.00019 -0.00116 1.93118 A9 1.89286 0.00001 -0.00092 0.00108 0.00016 1.89302 A10 1.87713 0.00006 0.00015 -0.00010 0.00005 1.87718 A11 1.87117 -0.00022 0.00109 -0.00228 -0.00120 1.86998 A12 1.96775 0.00009 0.00023 -0.00031 -0.00007 1.96768 A13 1.98557 -0.00022 0.00034 -0.00142 -0.00107 1.98450 A14 2.16633 0.00013 0.00050 -0.00051 0.00000 2.16633 A15 2.13095 0.00009 -0.00090 0.00189 0.00100 2.13194 A16 1.80019 0.00010 0.00049 0.00115 0.00164 1.80183 A17 1.92430 -0.00015 -0.00027 -0.00053 -0.00080 1.92350 A18 1.93271 -0.00025 -0.00064 -0.00070 -0.00134 1.93137 A19 1.85890 0.00016 -0.00017 0.00082 0.00064 1.85955 A20 1.97786 -0.00002 0.00015 -0.00019 -0.00003 1.97783 A21 1.89522 0.00001 -0.00001 -0.00001 -0.00002 1.89520 A22 1.90697 0.00006 0.00017 0.00016 0.00033 1.90730 A23 1.90259 -0.00003 -0.00007 -0.00027 -0.00034 1.90225 A24 1.91929 -0.00001 -0.00022 0.00034 0.00012 1.91941 A25 1.85791 -0.00001 -0.00004 -0.00002 -0.00006 1.85785 A26 1.92730 0.00002 -0.00019 0.00038 0.00019 1.92749 A27 1.95284 -0.00003 0.00006 -0.00021 -0.00015 1.95268 A28 1.93521 0.00003 0.00009 -0.00002 0.00007 1.93528 A29 1.87727 -0.00001 0.00005 -0.00013 -0.00008 1.87719 A30 1.88270 -0.00002 -0.00001 -0.00002 -0.00004 1.88266 A31 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 A32 1.93176 -0.00001 -0.00045 0.00053 0.00008 1.93185 A33 1.93251 0.00001 0.00041 -0.00038 0.00003 1.93254 A34 1.94954 0.00000 -0.00023 0.00008 -0.00015 1.94939 A35 1.88144 0.00000 0.00013 -0.00016 -0.00003 1.88141 A36 1.87733 -0.00002 0.00043 -0.00082 -0.00039 1.87693 A37 1.88882 0.00001 -0.00028 0.00075 0.00046 1.88929 D1 -1.22062 -0.00011 -0.00931 -0.00927 -0.01857 -1.23920 D2 2.98919 -0.00024 -0.00921 -0.01016 -0.01937 2.96982 D3 0.82168 -0.00006 -0.00824 -0.01038 -0.01862 0.80307 D4 0.98940 -0.00006 -0.00870 -0.00874 -0.01744 0.97196 D5 -1.08397 -0.00019 -0.00860 -0.00963 -0.01823 -1.10221 D6 3.03171 -0.00001 -0.00763 -0.00986 -0.01748 3.01422 D7 3.03918 -0.00008 -0.00821 -0.01012 -0.01833 3.02086 D8 0.96581 -0.00021 -0.00811 -0.01101 -0.01912 0.94669 D9 -1.20169 -0.00002 -0.00714 -0.01123 -0.01837 -1.22007 D10 -2.97143 -0.00001 0.00241 0.00025 0.00266 -2.96876 D11 -0.85466 -0.00005 0.00242 -0.00023 0.00219 -0.85246 D12 1.16507 -0.00003 0.00246 -0.00017 0.00229 1.16736 D13 1.10710 0.00011 0.00150 0.00060 0.00210 1.10920 D14 -3.05932 0.00007 0.00151 0.00012 0.00163 -3.05768 D15 -1.03959 0.00009 0.00155 0.00018 0.00173 -1.03786 D16 -0.97131 0.00003 0.00124 0.00134 0.00258 -0.96873 D17 1.14546 -0.00001 0.00125 0.00086 0.00211 1.14757 D18 -3.11800 0.00002 0.00129 0.00091 0.00220 -3.11580 D19 2.96322 -0.00016 0.00151 -0.00388 -0.00237 2.96085 D20 -1.23459 -0.00015 0.00165 -0.00399 -0.00234 -1.23693 D21 0.87186 -0.00013 0.00142 -0.00325 -0.00183 0.87003 D22 -1.11887 0.00011 0.00205 -0.00260 -0.00055 -1.11942 D23 0.96651 0.00012 0.00219 -0.00271 -0.00052 0.96599 D24 3.07296 0.00014 0.00196 -0.00197 -0.00001 3.07294 D25 0.94811 0.00000 0.00169 -0.00298 -0.00129 0.94682 D26 3.03349 0.00000 0.00183 -0.00309 -0.00126 3.03223 D27 -1.14325 0.00003 0.00160 -0.00235 -0.00075 -1.14400 D28 -1.78758 0.00020 0.00740 -0.01004 -0.00265 -1.79023 D29 1.32631 0.00005 0.00588 -0.01124 -0.00535 1.32095 D30 0.31931 -0.00001 0.00661 -0.00929 -0.00268 0.31663 D31 -2.84999 -0.00016 0.00510 -0.01048 -0.00538 -2.85538 D32 2.43984 0.00001 0.00758 -0.01099 -0.00341 2.43644 D33 -0.72945 -0.00014 0.00607 -0.01219 -0.00611 -0.73557 D34 -2.59772 0.00022 -0.00636 0.00469 -0.00167 -2.59939 D35 -0.54493 0.00016 -0.00714 0.00495 -0.00219 -0.54712 D36 1.58539 -0.00021 -0.00653 0.00269 -0.00384 1.58155 D37 -2.64501 -0.00027 -0.00731 0.00294 -0.00437 -2.64937 D38 -0.47366 -0.00004 -0.00809 0.00574 -0.00235 -0.47602 D39 1.57912 -0.00009 -0.00887 0.00599 -0.00288 1.57624 D40 -0.09054 -0.00019 -0.00792 0.00668 -0.00124 -0.09178 D41 3.07813 -0.00005 -0.00647 0.00789 0.00142 3.07955 D42 3.04420 -0.00002 -0.00071 0.00091 0.00019 3.04440 D43 -1.14853 -0.00003 -0.00074 0.00086 0.00013 -1.14840 D44 0.95841 -0.00002 -0.00063 0.00070 0.00007 0.95848 D45 0.93158 0.00000 -0.00076 0.00124 0.00048 0.93207 D46 3.02204 -0.00001 -0.00078 0.00120 0.00042 3.02246 D47 -1.15421 -0.00001 -0.00068 0.00104 0.00036 -1.15385 D48 -1.09911 0.00004 -0.00054 0.00123 0.00069 -1.09842 D49 0.99135 0.00003 -0.00057 0.00119 0.00062 0.99197 D50 3.09828 0.00003 -0.00046 0.00103 0.00057 3.09885 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.044587 0.001800 NO RMS Displacement 0.013694 0.001200 NO Predicted change in Energy=-1.377325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011227 0.018172 0.025462 2 6 0 0.024461 0.037091 1.569501 3 6 0 1.470990 0.027214 2.065117 4 8 0 1.882266 -1.173955 2.508972 5 1 0 1.050791 -1.732386 2.463867 6 8 0 2.211754 0.999504 2.038416 7 7 0 -0.641226 -1.155460 2.118781 8 1 0 -1.070419 -0.936717 3.017705 9 1 0 -1.394615 -1.461857 1.504321 10 1 0 -0.429756 0.973822 1.916109 11 6 0 0.454804 1.353940 -0.563549 12 6 0 0.211681 1.469505 -2.067352 13 1 0 0.468962 2.472610 -2.419914 14 1 0 0.815587 0.756177 -2.633511 15 1 0 -0.841148 1.288748 -2.307527 16 1 0 -0.077108 2.166117 -0.052417 17 1 0 1.518487 1.494086 -0.344768 18 6 0 0.763409 -1.171543 -0.544900 19 1 0 0.577928 -1.274857 -1.616363 20 1 0 1.841128 -1.036290 -0.403200 21 1 0 0.470544 -2.110711 -0.067712 22 1 0 -1.073980 -0.101306 -0.235851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544568 0.000000 3 C 2.521357 1.529110 0.000000 4 O 3.342800 2.408460 1.344978 0.000000 5 H 3.184047 2.232553 1.852502 1.002612 0.000000 6 O 3.155414 2.435235 1.222617 2.248091 2.998678 7 N 2.481189 1.472082 2.421374 2.553547 1.820673 8 H 3.314697 2.060184 2.880164 3.005568 2.332243 9 H 2.508241 2.065156 3.277730 3.439500 2.640819 10 H 2.159394 1.097230 2.128639 3.210900 3.132989 11 C 1.532448 2.543460 3.114919 4.227090 4.364156 12 C 2.556545 3.913254 4.554487 5.542696 5.611430 13 H 3.497814 4.695185 5.205719 6.291962 6.470844 14 H 2.880695 4.336851 4.799796 5.595386 5.677281 15 H 2.783158 4.165006 5.104651 6.056448 5.955912 16 H 2.150366 2.678374 3.384592 4.642838 4.775161 17 H 2.157641 2.831850 2.821615 3.923597 4.303172 18 C 1.529965 2.545100 2.958019 3.252381 3.074054 19 H 2.171316 3.489594 4.005776 4.327802 4.132942 20 H 2.174134 2.888594 2.713049 2.915715 3.054383 21 H 2.184703 2.737246 3.181286 3.083792 2.624635 22 H 1.100911 2.117788 3.433343 4.174210 3.803098 6 7 8 9 10 6 O 0.000000 7 N 3.576286 0.000000 8 H 3.934541 1.019862 0.000000 9 H 4.398801 1.019331 1.634382 0.000000 10 H 2.644464 2.149334 2.296546 2.651991 0.000000 11 C 3.159544 3.833180 4.516503 3.952866 2.660008 12 C 4.591134 5.014140 5.769877 4.891821 4.065108 13 H 5.008399 5.915670 6.600068 5.861106 4.674950 14 H 4.882150 5.325499 6.193476 5.189057 4.722000 15 H 5.318937 5.060269 5.776102 4.733111 4.255294 16 H 3.312318 4.008142 4.476594 4.161905 2.328309 17 H 2.530769 4.213493 4.890548 4.543444 3.029503 18 C 3.672147 3.011387 4.013753 2.990092 3.476032 19 H 4.604293 3.930890 4.930108 3.696561 4.307011 20 H 3.200517 3.540717 4.493285 3.780182 3.817939 21 H 4.140172 2.632355 3.643161 2.524107 3.776299 22 H 4.144891 2.615877 3.359100 2.232063 2.490353 11 12 13 14 15 11 C 0.000000 12 C 1.527706 0.000000 13 H 2.167420 1.093944 0.000000 14 H 2.184542 1.092737 1.764061 0.000000 15 H 2.173753 1.094900 1.769336 1.770499 0.000000 16 H 1.097186 2.151425 2.448912 3.073577 2.537529 17 H 1.094956 2.162323 2.522943 2.505378 3.076112 18 C 2.544337 3.097967 4.108799 2.842732 3.425564 19 H 2.834458 2.805182 3.834198 2.283894 3.010574 20 H 2.767817 3.421039 4.273447 3.039566 4.028259 21 H 3.499988 4.108955 5.151668 3.862826 4.277105 22 H 2.135956 2.734002 3.711582 3.170885 2.505654 16 17 18 19 20 16 H 0.000000 17 H 1.755852 0.000000 18 C 3.476921 2.777728 0.000000 19 H 3.836052 3.188832 1.092296 0.000000 20 H 3.749412 2.551531 1.095377 1.767584 0.000000 21 H 4.311776 3.764240 1.093396 1.763095 1.773537 22 H 2.483668 3.045985 2.148701 2.451904 3.065952 21 22 21 H 0.000000 22 H 2.539988 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 0.763105 -0.592575 -0.149777 2 6 0 -0.620094 -0.323949 -0.782462 3 6 0 -1.342619 0.788259 -0.021456 4 8 0 -2.299803 0.340499 0.810575 5 1 0 -2.325468 -0.643957 0.622382 6 8 0 -1.069544 1.975916 -0.119902 7 7 0 -1.464088 -1.528219 -0.715885 8 1 0 -2.100799 -1.556647 -1.512069 9 1 0 -0.893220 -2.370929 -0.770514 10 1 0 -0.469272 0.032026 -1.809326 11 6 0 1.737966 0.558235 -0.421217 12 6 0 3.178326 0.236547 -0.026547 13 1 0 3.847525 1.047170 -0.329496 14 1 0 3.285437 0.106840 1.053164 15 1 0 3.520833 -0.681889 -0.514370 16 1 0 1.706137 0.798496 -1.491300 17 1 0 1.396303 1.453904 0.107906 18 6 0 0.650706 -0.921219 1.340241 19 1 0 1.604895 -1.284628 1.728271 20 1 0 0.373514 -0.030199 1.913911 21 1 0 -0.097833 -1.695809 1.527896 22 1 0 1.150997 -1.479955 -0.673324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3765011 1.1099494 0.9536767 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 496.1655681129 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-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004798 0.001010 -0.000972 Ang= 0.57 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= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 4.85D-15 for 1215 632. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 786. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-09 for 1379 1368. Iteration 2 A*A^-1 deviation from unit magnitude is 1.22D-14 for 490. Iteration 2 A*A^-1 deviation from orthogonality is 5.09D-15 for 1176 468. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 402. Iteration 2 A^-1*A deviation from orthogonality is 8.16D-16 for 1196 424. Error on total polarization charges = 0.00633 SCF Done: E(RHF) = -438.971348674 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0023 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= 218302958 words. Actual scratch disk usage= 195013614 words. GetIJB would need an additional 46503357 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 = 0.5348790901D-01 E2= -0.1686447150D+00 alpha-beta T2 = 0.3040096292D+00 E2= -0.9728149644D+00 beta-beta T2 = 0.5348790901D-01 E2= -0.1686447150D+00 ANorm= 0.1187849084D+01 E2 = -0.1310104394D+01 EUMP2 = -0.44028145306883D+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=4.40D-03 Max=8.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.43D-04 Max=7.19D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.66D-05 Max=6.74D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=2.59D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.61D-06 Max=1.19D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.68D-06 Max=2.72D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.91D-07 Max=8.93D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-07 Max=3.20D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.94D-08 Max=6.78D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.59D-08 Max=2.24D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.47D-09 Max=9.93D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-09 Max=2.15D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.13D-10 Max=4.03D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-10 Max=1.39D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.52D-11 Max=2.34D-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 -0.000077195 0.000045032 0.000092972 2 6 0.000129046 -0.000154873 -0.000193096 3 6 -0.000127758 -0.000322991 0.000159846 4 8 0.000134854 0.000128715 -0.000030811 5 1 0.000110906 0.000217584 -0.000069190 6 8 0.000165166 0.000086620 -0.000052727 7 7 -0.000229677 -0.000056291 -0.000100005 8 1 -0.000029672 0.000023947 0.000059923 9 1 -0.000044074 -0.000007667 -0.000023377 10 1 -0.000043215 0.000039498 0.000014005 11 6 0.000010787 -0.000019237 0.000013872 12 6 0.000017570 0.000002342 0.000002118 13 1 0.000004977 -0.000000730 0.000003426 14 1 0.000004680 -0.000003603 -0.000000418 15 1 0.000000812 0.000002910 0.000006952 16 1 -0.000022081 -0.000001569 0.000005680 17 1 0.000009800 -0.000021946 0.000033340 18 6 0.000042493 -0.000040692 0.000103551 19 1 -0.000002091 -0.000005336 -0.000041052 20 1 0.000007439 0.000024706 0.000001070 21 1 -0.000050416 0.000029282 0.000031239 22 1 -0.000012349 0.000034298 -0.000017317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322991 RMS 0.000085413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360919 RMS 0.000095292 Search for a local minimum. Step number 9 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.12D-05 DEPred=-1.38D-05 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 1.4270D+00 1.7268D-01 Trust test= 8.10D-01 RLast= 5.76D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 0 1 0 0 Eigenvalues --- 0.00235 0.00337 0.00392 0.00400 0.00563 Eigenvalues --- 0.01004 0.03171 0.03483 0.03901 0.04177 Eigenvalues --- 0.04699 0.04794 0.04828 0.05141 0.05304 Eigenvalues --- 0.05456 0.05592 0.05608 0.05627 0.05885 Eigenvalues --- 0.06899 0.08477 0.12300 0.15334 0.15828 Eigenvalues --- 0.15973 0.15999 0.16000 0.16003 0.16027 Eigenvalues --- 0.16067 0.16527 0.17324 0.18014 0.19693 Eigenvalues --- 0.21841 0.23226 0.25314 0.27280 0.28736 Eigenvalues --- 0.29502 0.29678 0.29763 0.33217 0.33580 Eigenvalues --- 0.33946 0.33994 0.34226 0.34246 0.34327 Eigenvalues --- 0.34350 0.34484 0.34527 0.34662 0.39546 Eigenvalues --- 0.44172 0.44267 0.48855 0.57498 0.93454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.76988387D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78887 0.16149 0.03866 -0.01133 0.02231 Iteration 1 RMS(Cart)= 0.00258392 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91881 -0.00023 0.00001 -0.00057 -0.00055 2.91826 R2 2.89591 -0.00006 0.00000 -0.00014 -0.00014 2.89577 R3 2.89122 -0.00004 -0.00008 0.00002 -0.00006 2.89115 R4 2.08042 0.00001 0.00002 0.00000 0.00002 2.08044 R5 2.88960 0.00028 -0.00009 0.00072 0.00063 2.89023 R6 2.78183 0.00015 0.00016 -0.00013 0.00003 2.78187 R7 2.07347 0.00006 0.00002 0.00015 0.00017 2.07364 R8 2.54164 -0.00027 0.00012 -0.00039 -0.00027 2.54136 R9 2.31041 0.00017 -0.00007 0.00028 0.00020 2.31061 R10 1.89466 -0.00021 -0.00029 -0.00012 -0.00041 1.89425 R11 1.92726 0.00007 0.00005 0.00009 0.00014 1.92740 R12 1.92626 0.00005 0.00003 0.00008 0.00011 1.92637 R13 2.88695 -0.00001 -0.00001 -0.00001 -0.00003 2.88692 R14 2.07338 0.00001 0.00000 0.00004 0.00004 2.07342 R15 2.06917 0.00001 0.00007 -0.00014 -0.00007 2.06910 R16 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R17 2.06497 0.00000 0.00000 0.00001 0.00001 2.06498 R18 2.06906 0.00000 0.00000 0.00001 0.00001 2.06907 R19 2.06414 0.00004 0.00001 0.00010 0.00010 2.06424 R20 2.06996 0.00001 -0.00004 0.00010 0.00006 2.07002 R21 2.06622 0.00000 -0.00003 0.00002 0.00000 2.06622 A1 1.94607 -0.00002 -0.00041 0.00049 0.00008 1.94615 A2 1.95034 -0.00012 0.00026 -0.00117 -0.00090 1.94943 A3 1.83476 0.00006 -0.00003 0.00043 0.00041 1.83517 A4 1.96119 0.00010 -0.00001 0.00022 0.00021 1.96140 A5 1.87228 -0.00002 0.00013 -0.00006 0.00007 1.87234 A6 1.89218 0.00001 0.00007 0.00013 0.00020 1.89239 A7 1.92387 -0.00020 -0.00036 0.00041 0.00005 1.92392 A8 1.93118 -0.00011 0.00002 -0.00054 -0.00052 1.93066 A9 1.89302 0.00009 -0.00030 -0.00003 -0.00034 1.89268 A10 1.87718 0.00036 0.00045 0.00138 0.00184 1.87902 A11 1.86998 -0.00007 0.00007 -0.00062 -0.00055 1.86943 A12 1.96768 -0.00008 0.00011 -0.00057 -0.00046 1.96722 A13 1.98450 0.00036 0.00011 0.00109 0.00119 1.98569 A14 2.16633 -0.00012 0.00018 -0.00069 -0.00050 2.16582 A15 2.13194 -0.00024 -0.00027 -0.00047 -0.00074 2.13120 A16 1.80183 -0.00026 -0.00047 0.00037 -0.00010 1.80173 A17 1.92350 -0.00002 -0.00007 -0.00019 -0.00026 1.92324 A18 1.93137 0.00000 -0.00010 -0.00015 -0.00025 1.93112 A19 1.85955 0.00000 -0.00026 0.00034 0.00009 1.85964 A20 1.97783 0.00003 0.00009 -0.00006 0.00003 1.97786 A21 1.89520 -0.00002 0.00000 -0.00008 -0.00008 1.89512 A22 1.90730 -0.00003 -0.00005 -0.00012 -0.00017 1.90713 A23 1.90225 0.00000 0.00002 -0.00001 0.00002 1.90227 A24 1.91941 0.00001 -0.00007 0.00020 0.00014 1.91955 A25 1.85785 0.00001 -0.00001 0.00007 0.00007 1.85791 A26 1.92749 0.00000 -0.00004 0.00006 0.00002 1.92751 A27 1.95268 0.00000 0.00003 -0.00005 -0.00003 1.95266 A28 1.93528 -0.00001 -0.00001 -0.00002 -0.00003 1.93525 A29 1.87719 0.00000 0.00002 -0.00001 0.00001 1.87721 A30 1.88266 0.00000 0.00000 0.00000 0.00001 1.88267 A31 1.88599 0.00001 0.00000 0.00002 0.00002 1.88601 A32 1.93185 0.00003 -0.00010 0.00026 0.00016 1.93201 A33 1.93254 -0.00002 0.00009 -0.00012 -0.00003 1.93251 A34 1.94939 -0.00009 -0.00010 -0.00038 -0.00049 1.94890 A35 1.88141 0.00000 0.00003 0.00001 0.00004 1.88145 A36 1.87693 0.00003 0.00015 -0.00018 -0.00003 1.87690 A37 1.88929 0.00005 -0.00006 0.00044 0.00038 1.88967 D1 -1.23920 0.00014 0.00295 0.00069 0.00364 -1.23555 D2 2.96982 -0.00011 0.00261 -0.00094 0.00166 2.97149 D3 0.80307 0.00001 0.00265 0.00016 0.00281 0.80588 D4 0.97196 0.00016 0.00281 0.00046 0.00328 0.97524 D5 -1.10221 -0.00009 0.00247 -0.00117 0.00130 -1.10091 D6 3.01422 0.00002 0.00252 -0.00007 0.00245 3.01667 D7 3.02086 0.00014 0.00302 0.00028 0.00329 3.02415 D8 0.94669 -0.00011 0.00267 -0.00136 0.00132 0.94800 D9 -1.22007 0.00001 0.00272 -0.00026 0.00247 -1.21760 D10 -2.96876 -0.00006 -0.00039 -0.00146 -0.00185 -2.97062 D11 -0.85246 -0.00005 -0.00030 -0.00157 -0.00187 -0.85433 D12 1.16736 -0.00007 -0.00033 -0.00159 -0.00192 1.16543 D13 1.10920 0.00005 -0.00040 -0.00047 -0.00087 1.10833 D14 -3.05768 0.00005 -0.00031 -0.00058 -0.00089 -3.05857 D15 -1.03786 0.00004 -0.00034 -0.00060 -0.00094 -1.03880 D16 -0.96873 -0.00001 -0.00057 -0.00072 -0.00129 -0.97002 D17 1.14757 0.00000 -0.00047 -0.00083 -0.00130 1.14626 D18 -3.11580 -0.00002 -0.00051 -0.00085 -0.00136 -3.11716 D19 2.96085 0.00002 0.00047 -0.00054 -0.00008 2.96077 D20 -1.23693 0.00003 0.00050 -0.00045 0.00005 -1.23688 D21 0.87003 0.00002 0.00041 -0.00023 0.00018 0.87020 D22 -1.11942 -0.00003 0.00011 -0.00064 -0.00053 -1.11995 D23 0.96599 -0.00002 0.00014 -0.00054 -0.00040 0.96559 D24 3.07294 -0.00003 0.00006 -0.00033 -0.00027 3.07267 D25 0.94682 0.00000 0.00031 -0.00050 -0.00018 0.94664 D26 3.03223 0.00001 0.00034 -0.00040 -0.00006 3.03217 D27 -1.14400 0.00001 0.00026 -0.00019 0.00007 -1.14393 D28 -1.79023 0.00005 0.00228 -0.00210 0.00018 -1.79005 D29 1.32095 -0.00003 0.00295 -0.00466 -0.00171 1.31924 D30 0.31663 0.00002 0.00238 -0.00167 0.00071 0.31734 D31 -2.85538 -0.00006 0.00304 -0.00423 -0.00119 -2.85656 D32 2.43644 0.00009 0.00280 -0.00193 0.00087 2.43731 D33 -0.73557 0.00001 0.00347 -0.00449 -0.00102 -0.73659 D34 -2.59939 -0.00002 -0.00279 0.00219 -0.00060 -2.59999 D35 -0.54712 -0.00003 -0.00321 0.00241 -0.00080 -0.54793 D36 1.58155 0.00006 -0.00264 0.00115 -0.00150 1.58005 D37 -2.64937 0.00005 -0.00306 0.00136 -0.00170 -2.65107 D38 -0.47602 -0.00004 -0.00309 0.00135 -0.00173 -0.47775 D39 1.57624 -0.00005 -0.00351 0.00157 -0.00194 1.57431 D40 -0.09178 -0.00001 0.00001 -0.00024 -0.00023 -0.09201 D41 3.07955 0.00007 -0.00065 0.00226 0.00162 3.08117 D42 3.04440 0.00000 -0.00015 0.00049 0.00033 3.04473 D43 -1.14840 0.00001 -0.00014 0.00048 0.00034 -1.14806 D44 0.95848 0.00001 -0.00012 0.00046 0.00033 0.95882 D45 0.93207 0.00000 -0.00024 0.00064 0.00040 0.93247 D46 3.02246 0.00001 -0.00022 0.00063 0.00041 3.02287 D47 -1.15385 0.00001 -0.00021 0.00061 0.00040 -1.15344 D48 -1.09842 -0.00001 -0.00020 0.00044 0.00024 -1.09818 D49 0.99197 -0.00001 -0.00019 0.00043 0.00024 0.99221 D50 3.09885 -0.00001 -0.00017 0.00041 0.00024 3.09909 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.011681 0.001800 NO RMS Displacement 0.002584 0.001200 NO Predicted change in Energy=-2.010497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012612 0.018343 0.025719 2 6 0 0.023787 0.036271 1.569462 3 6 0 1.470870 0.029294 2.064539 4 8 0 1.886501 -1.170557 2.507463 5 1 0 1.056973 -1.731525 2.462864 6 8 0 2.209594 1.003229 2.036348 7 7 0 -0.641485 -1.157069 2.117577 8 1 0 -1.070004 -0.939312 3.017146 9 1 0 -1.395408 -1.462361 1.503123 10 1 0 -0.431684 0.972303 1.916596 11 6 0 0.454983 1.353709 -0.562774 12 6 0 0.213675 1.469434 -2.066842 13 1 0 0.472370 2.472250 -2.419189 14 1 0 0.817499 0.755440 -2.632256 15 1 0 -0.839077 1.289731 -2.308163 16 1 0 -0.077017 2.166220 -0.052225 17 1 0 1.518463 1.492998 -0.342640 18 6 0 0.760834 -1.172204 -0.544429 19 1 0 0.575335 -1.275667 -1.615931 20 1 0 1.838703 -1.038005 -0.402631 21 1 0 0.466526 -2.110769 -0.066948 22 1 0 -1.075511 -0.099850 -0.235622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544275 0.000000 3 C 2.521433 1.529444 0.000000 4 O 3.343526 2.409561 1.344832 0.000000 5 H 3.185235 2.233997 1.852149 1.002393 0.000000 6 O 3.154492 2.435311 1.222725 2.247595 2.998221 7 N 2.480513 1.472100 2.423286 2.557911 1.825919 8 H 3.314184 2.060081 2.881268 3.009016 2.336420 9 H 2.507456 2.065046 3.279600 3.444529 2.647211 10 H 2.158953 1.097321 2.128583 3.211691 3.134516 11 C 1.532374 2.543227 3.112696 4.224633 4.362974 12 C 2.556498 3.913147 4.552236 5.540051 5.610305 13 H 3.497777 4.695163 5.202774 6.288220 6.468997 14 H 2.880491 4.336083 4.797298 5.591864 5.674733 15 H 2.783250 4.165534 5.103438 6.055745 5.956987 16 H 2.150255 2.678939 3.382765 4.641281 4.775356 17 H 2.157425 2.830590 2.817659 3.918299 4.298997 18 C 1.529932 2.544049 2.958794 3.252872 3.073166 19 H 2.171442 3.488855 4.006341 4.328116 4.132354 20 H 2.174103 2.887410 2.713182 2.913503 3.050104 21 H 2.184326 2.735623 3.183051 3.086733 2.625338 22 H 1.100920 2.117856 3.433872 4.176655 3.806793 6 7 8 9 10 6 O 0.000000 7 N 3.578007 0.000000 8 H 3.935885 1.019938 0.000000 9 H 4.399943 1.019391 1.634544 0.000000 10 H 2.644172 2.149101 2.296288 2.650909 0.000000 11 C 3.155460 3.832823 4.516565 3.952484 2.660625 12 C 4.586633 5.013898 5.770340 4.891750 4.065883 13 H 5.002777 5.915647 6.600865 5.861254 4.676130 14 H 4.878031 5.324212 6.192786 5.188156 4.722240 15 H 5.315190 5.060934 5.777619 4.733859 4.256210 16 H 3.308062 4.008855 4.477878 4.162195 2.329696 17 H 2.525295 4.211994 4.889219 4.542206 3.029578 18 C 3.673121 3.008821 4.011362 2.987648 3.475292 19 H 4.604705 3.928587 4.928050 3.694209 4.306531 20 H 3.202001 3.537931 4.490567 3.777758 3.817697 21 H 4.142357 2.628569 3.639350 2.520387 3.774462 22 H 4.143735 2.616034 3.359349 2.232040 2.489191 11 12 13 14 15 11 C 0.000000 12 C 1.527692 0.000000 13 H 2.167421 1.093944 0.000000 14 H 2.184514 1.092741 1.764072 0.000000 15 H 2.173722 1.094904 1.769342 1.770522 0.000000 16 H 1.097205 2.151440 2.449082 3.073601 2.537366 17 H 1.094920 2.162383 2.522955 2.505531 3.076133 18 C 2.544429 3.097640 4.108526 2.842190 3.425142 19 H 2.835003 2.805298 3.834411 2.284065 3.010152 20 H 2.767783 3.420170 4.272618 3.038179 4.027396 21 H 3.499798 4.108694 5.151422 3.862531 4.276804 22 H 2.135949 2.734597 3.712089 3.171572 2.506445 16 17 18 19 20 16 H 0.000000 17 H 1.755883 0.000000 18 C 3.476972 2.778133 0.000000 19 H 3.836317 3.190026 1.092351 0.000000 20 H 3.749644 2.551887 1.095408 1.767677 0.000000 21 H 4.311415 3.764269 1.093394 1.763118 1.773803 22 H 2.483083 3.045870 2.148829 2.452160 3.066052 21 22 21 H 0.000000 22 H 2.539709 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 0.762694 -0.593627 -0.151048 2 6 0 -0.620819 -0.324967 -0.782316 3 6 0 -1.341859 0.789051 -0.021878 4 8 0 -2.298435 0.344662 0.812421 5 1 0 -2.325871 -0.639927 0.626350 6 8 0 -1.066498 1.976198 -0.121446 7 7 0 -1.464068 -1.529746 -0.715104 8 1 0 -2.101913 -1.557876 -1.510487 9 1 0 -0.892598 -2.372021 -0.771257 10 1 0 -0.470584 0.030276 -1.809616 11 6 0 1.736531 0.558340 -0.420833 12 6 0 3.176892 0.237929 -0.025181 13 1 0 3.845438 1.049626 -0.326689 14 1 0 3.283140 0.107247 1.054503 15 1 0 3.520884 -0.679618 -0.513638 16 1 0 1.705311 0.799253 -1.490807 17 1 0 1.393305 1.453172 0.108621 18 6 0 0.650086 -0.924478 1.338431 19 1 0 1.604299 -1.288141 1.726320 20 1 0 0.372310 -0.034379 1.913307 21 1 0 -0.098133 -1.699818 1.524243 22 1 0 1.151199 -1.479936 -0.675972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3738597 1.1111174 0.9539752 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 496.1781468800 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-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 -0.000026 0.000160 Ang= -0.02 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= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 6.08D-15 for 510 132. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 340. Iteration 1 A^-1*A deviation from orthogonality is 4.41D-11 for 1110 1084. Error on total polarization charges = 0.00633 SCF Done: E(RHF) = -438.971361698 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0023 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= 218302958 words. Actual scratch disk usage= 195013614 words. GetIJB would need an additional 46503231 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 = 0.5348687647D-01 E2= -0.1686385003D+00 alpha-beta T2 = 0.3040162366D+00 E2= -0.9728156162D+00 beta-beta T2 = 0.5348687647D-01 E2= -0.1686385003D+00 ANorm= 0.1187850996D+01 E2 = -0.1310092617D+01 EUMP2 = -0.44028145431431D+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=4.40D-03 Max=8.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=7.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.66D-05 Max=6.76D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=2.57D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.63D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.69D-06 Max=2.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.93D-07 Max=8.89D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-07 Max=3.22D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.94D-08 Max=6.75D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.49D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-09 Max=2.14D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.13D-10 Max=3.98D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-10 Max=1.39D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.52D-11 Max=2.36D-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 0.000063759 0.000022461 0.000000027 2 6 -0.000016022 0.000014773 0.000009098 3 6 -0.000061396 -0.000038683 -0.000159451 4 8 -0.000297693 -0.000118681 0.000010375 5 1 0.000158368 0.000140825 -0.000027277 6 8 -0.000012589 -0.000003167 0.000065475 7 7 0.000131331 -0.000045533 0.000096247 8 1 -0.000010316 -0.000007701 -0.000007282 9 1 0.000013617 0.000008585 0.000016826 10 1 0.000010363 0.000038327 0.000009381 11 6 -0.000003602 -0.000007804 -0.000025766 12 6 0.000007288 0.000000615 0.000004212 13 1 0.000002594 0.000000596 0.000003412 14 1 0.000002113 -0.000000498 -0.000000122 15 1 0.000002268 0.000000841 -0.000001631 16 1 -0.000004875 -0.000003371 0.000006759 17 1 0.000006082 0.000001039 0.000000878 18 6 0.000010122 -0.000042666 -0.000016641 19 1 0.000013807 0.000000229 -0.000013077 20 1 -0.000016499 -0.000000145 0.000000852 21 1 0.000002341 0.000022048 0.000013694 22 1 -0.000001059 0.000017910 0.000014011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297693 RMS 0.000058354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254442 RMS 0.000053707 Search for a local minimum. Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.25D-06 DEPred=-2.01D-06 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.4270D+00 3.1806D-02 Trust test= 6.19D-01 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 0 1 0 0 Eigenvalues --- 0.00243 0.00334 0.00392 0.00400 0.00560 Eigenvalues --- 0.01063 0.03198 0.03481 0.04120 0.04316 Eigenvalues --- 0.04734 0.04782 0.04828 0.05262 0.05398 Eigenvalues --- 0.05458 0.05593 0.05609 0.05619 0.06065 Eigenvalues --- 0.06923 0.08463 0.12304 0.14944 0.15784 Eigenvalues --- 0.15908 0.15997 0.16000 0.16005 0.16010 Eigenvalues --- 0.16127 0.16699 0.17651 0.18341 0.19818 Eigenvalues --- 0.21849 0.23460 0.25400 0.27542 0.28607 Eigenvalues --- 0.29482 0.29668 0.29788 0.33573 0.33602 Eigenvalues --- 0.33951 0.34135 0.34239 0.34318 0.34345 Eigenvalues --- 0.34464 0.34489 0.34628 0.36746 0.43768 Eigenvalues --- 0.44215 0.44901 0.50626 0.55097 0.92843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.14308936D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65837 0.27118 0.05182 0.00446 0.01417 Iteration 1 RMS(Cart)= 0.00086359 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91826 0.00001 0.00020 -0.00025 -0.00005 2.91821 R2 2.89577 -0.00001 0.00005 -0.00008 -0.00003 2.89574 R3 2.89115 0.00003 -0.00002 0.00005 0.00003 2.89118 R4 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 R5 2.89023 -0.00023 -0.00025 -0.00016 -0.00041 2.88982 R6 2.78187 0.00002 0.00001 0.00006 0.00007 2.78194 R7 2.07364 0.00003 -0.00004 0.00012 0.00008 2.07372 R8 2.54136 -0.00007 0.00018 -0.00026 -0.00008 2.54128 R9 2.31061 -0.00001 -0.00010 0.00010 0.00000 2.31061 R10 1.89425 -0.00021 0.00006 -0.00046 -0.00040 1.89385 R11 1.92740 0.00000 -0.00002 0.00005 0.00003 1.92743 R12 1.92637 -0.00002 -0.00003 0.00002 -0.00001 1.92636 R13 2.88692 -0.00001 0.00000 -0.00003 -0.00002 2.88690 R14 2.07342 0.00000 -0.00001 0.00002 0.00001 2.07343 R15 2.06910 0.00000 0.00004 -0.00003 0.00002 2.06912 R16 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R17 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R18 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R19 2.06424 0.00001 -0.00003 0.00006 0.00003 2.06428 R20 2.07002 -0.00002 -0.00004 0.00000 -0.00003 2.06999 R21 2.06622 -0.00001 -0.00001 -0.00003 -0.00004 2.06618 A1 1.94615 0.00002 -0.00016 0.00011 -0.00005 1.94609 A2 1.94943 -0.00001 0.00041 -0.00049 -0.00008 1.94935 A3 1.83517 -0.00001 -0.00015 0.00009 -0.00005 1.83512 A4 1.96140 0.00000 -0.00007 0.00013 0.00007 1.96146 A5 1.87234 -0.00001 0.00000 -0.00004 -0.00004 1.87230 A6 1.89239 0.00001 -0.00005 0.00021 0.00017 1.89255 A7 1.92392 0.00002 -0.00012 -0.00008 -0.00020 1.92372 A8 1.93066 0.00012 0.00016 0.00004 0.00020 1.93086 A9 1.89268 -0.00003 0.00003 0.00015 0.00018 1.89286 A10 1.87902 -0.00018 -0.00064 -0.00010 -0.00074 1.87827 A11 1.86943 0.00005 0.00031 -0.00016 0.00015 1.86958 A12 1.96722 0.00002 0.00025 0.00015 0.00039 1.96761 A13 1.98569 -0.00025 -0.00037 -0.00012 -0.00049 1.98521 A14 2.16582 0.00015 0.00023 0.00017 0.00040 2.16623 A15 2.13120 0.00011 0.00015 -0.00005 0.00011 2.13131 A16 1.80173 -0.00007 0.00009 -0.00056 -0.00047 1.80125 A17 1.92324 0.00002 0.00005 -0.00002 0.00003 1.92327 A18 1.93112 0.00000 0.00006 -0.00013 -0.00007 1.93105 A19 1.85964 -0.00001 -0.00009 0.00002 -0.00007 1.85957 A20 1.97786 0.00001 0.00003 0.00004 0.00006 1.97792 A21 1.89512 -0.00001 0.00003 -0.00013 -0.00010 1.89502 A22 1.90713 0.00000 0.00004 -0.00003 0.00001 1.90714 A23 1.90227 0.00000 0.00000 0.00001 0.00001 1.90228 A24 1.91955 0.00000 -0.00008 0.00008 0.00000 1.91955 A25 1.85791 0.00000 -0.00002 0.00004 0.00001 1.85792 A26 1.92751 0.00000 -0.00003 -0.00001 -0.00003 1.92748 A27 1.95266 0.00000 0.00002 0.00000 0.00002 1.95267 A28 1.93525 0.00000 0.00001 -0.00001 0.00000 1.93525 A29 1.87721 0.00000 0.00000 0.00001 0.00002 1.87722 A30 1.88267 0.00000 0.00000 0.00000 0.00000 1.88267 A31 1.88601 0.00000 -0.00001 0.00001 0.00000 1.88602 A32 1.93201 0.00002 -0.00010 0.00020 0.00010 1.93210 A33 1.93251 -0.00001 0.00005 -0.00009 -0.00003 1.93247 A34 1.94890 -0.00002 0.00012 -0.00029 -0.00017 1.94873 A35 1.88145 -0.00001 0.00000 -0.00002 -0.00001 1.88143 A36 1.87690 0.00001 0.00007 0.00007 0.00014 1.87705 A37 1.88967 0.00001 -0.00015 0.00013 -0.00002 1.88965 D1 -1.23555 -0.00007 -0.00004 -0.00024 -0.00028 -1.23583 D2 2.97149 0.00007 0.00073 -0.00009 0.00064 2.97213 D3 0.80588 -0.00002 0.00029 -0.00040 -0.00010 0.80578 D4 0.97524 -0.00007 0.00006 -0.00036 -0.00030 0.97494 D5 -1.10091 0.00008 0.00083 -0.00021 0.00063 -1.10029 D6 3.01667 -0.00001 0.00039 -0.00052 -0.00012 3.01655 D7 3.02415 -0.00006 0.00013 -0.00030 -0.00018 3.02398 D8 0.94800 0.00008 0.00090 -0.00015 0.00075 0.94875 D9 -1.21760 -0.00001 0.00046 -0.00046 0.00000 -1.21760 D10 -2.97062 0.00000 0.00048 -0.00063 -0.00015 -2.97077 D11 -0.85433 0.00000 0.00052 -0.00069 -0.00017 -0.85450 D12 1.16543 0.00000 0.00053 -0.00073 -0.00020 1.16523 D13 1.10833 0.00000 0.00012 -0.00017 -0.00005 1.10828 D14 -3.05857 0.00001 0.00016 -0.00023 -0.00007 -3.05864 D15 -1.03880 0.00000 0.00017 -0.00028 -0.00010 -1.03891 D16 -0.97002 -0.00001 0.00022 -0.00049 -0.00027 -0.97029 D17 1.14626 0.00000 0.00026 -0.00055 -0.00029 1.14598 D18 -3.11716 -0.00001 0.00027 -0.00059 -0.00032 -3.11748 D19 2.96077 0.00000 0.00027 -0.00018 0.00009 2.96086 D20 -1.23688 0.00000 0.00025 -0.00013 0.00012 -1.23676 D21 0.87020 -0.00002 0.00017 -0.00022 -0.00004 0.87016 D22 -1.11995 0.00001 0.00033 -0.00032 0.00001 -1.11994 D23 0.96559 0.00001 0.00030 -0.00027 0.00003 0.96562 D24 3.07267 0.00000 0.00023 -0.00036 -0.00013 3.07254 D25 0.94664 0.00001 0.00026 -0.00015 0.00010 0.94674 D26 3.03217 0.00001 0.00023 -0.00010 0.00013 3.03230 D27 -1.14393 -0.00001 0.00016 -0.00019 -0.00003 -1.14396 D28 -1.79005 -0.00003 0.00108 0.00006 0.00115 -1.78890 D29 1.31924 0.00002 0.00155 0.00051 0.00206 1.32130 D30 0.31734 0.00001 0.00082 0.00000 0.00081 0.31815 D31 -2.85656 0.00007 0.00128 0.00044 0.00172 -2.85484 D32 2.43731 -0.00003 0.00093 0.00002 0.00095 2.43826 D33 -0.73659 0.00002 0.00139 0.00047 0.00186 -0.73473 D34 -2.59999 -0.00003 -0.00067 -0.00072 -0.00139 -2.60138 D35 -0.54793 -0.00003 -0.00071 -0.00078 -0.00149 -0.54942 D36 1.58005 0.00000 -0.00022 -0.00057 -0.00080 1.57925 D37 -2.65107 0.00000 -0.00026 -0.00064 -0.00090 -2.65198 D38 -0.47775 0.00004 -0.00034 -0.00040 -0.00073 -0.47849 D39 1.57431 0.00004 -0.00038 -0.00046 -0.00084 1.57346 D40 -0.09201 0.00005 -0.00027 0.00063 0.00036 -0.09165 D41 3.08117 0.00000 -0.00073 0.00019 -0.00054 3.08062 D42 3.04473 -0.00001 -0.00018 0.00000 -0.00017 3.04456 D43 -1.14806 0.00000 -0.00017 0.00001 -0.00016 -1.14822 D44 0.95882 0.00000 -0.00016 0.00002 -0.00015 0.95867 D45 0.93247 0.00000 -0.00023 0.00014 -0.00010 0.93237 D46 3.02287 0.00000 -0.00023 0.00015 -0.00009 3.02278 D47 -1.15344 0.00000 -0.00022 0.00015 -0.00007 -1.15351 D48 -1.09818 0.00000 -0.00016 0.00005 -0.00012 -1.09830 D49 0.99221 0.00000 -0.00016 0.00006 -0.00011 0.99211 D50 3.09909 0.00000 -0.00015 0.00006 -0.00009 3.09899 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.005126 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-5.085576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012716 0.018425 0.025696 2 6 0 0.023580 0.036577 1.569412 3 6 0 1.470519 0.029317 2.064231 4 8 0 1.885753 -1.171110 2.505830 5 1 0 1.056054 -1.731363 2.460152 6 8 0 2.209192 1.003340 2.037901 7 7 0 -0.640874 -1.157080 2.117929 8 1 0 -1.068398 -0.939712 3.018082 9 1 0 -1.395510 -1.462182 1.504262 10 1 0 -0.431835 0.972676 1.916579 11 6 0 0.454879 1.353739 -0.562878 12 6 0 0.213926 1.469314 -2.067003 13 1 0 0.472467 2.472183 -2.419308 14 1 0 0.818058 0.755438 -2.632236 15 1 0 -0.838726 1.289358 -2.308574 16 1 0 -0.077374 2.166206 -0.052510 17 1 0 1.518295 1.493191 -0.342490 18 6 0 0.760866 -1.172212 -0.544123 19 1 0 0.575624 -1.275942 -1.615662 20 1 0 1.838683 -1.037950 -0.402115 21 1 0 0.466471 -2.110578 -0.066346 22 1 0 -1.075622 -0.099733 -0.235642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544250 0.000000 3 C 2.521058 1.529226 0.000000 4 O 3.342192 2.408957 1.344788 0.000000 5 H 3.182861 2.232719 1.851629 1.002183 0.000000 6 O 3.155298 2.435367 1.222723 2.247622 2.997770 7 N 2.480692 1.472137 2.422478 2.556268 1.823864 8 H 3.314644 2.060146 2.880095 3.007151 2.334801 9 H 2.508082 2.065028 3.279063 3.443043 2.645061 10 H 2.159096 1.097365 2.128539 3.211581 3.133865 11 C 1.532360 2.543147 3.112446 4.223652 4.360961 12 C 2.556527 3.913116 4.551891 5.538740 5.607909 13 H 3.497767 4.695057 5.202483 6.287126 6.466800 14 H 2.880621 4.336105 4.796849 5.590285 5.672145 15 H 2.783231 4.165550 5.103111 6.054352 5.954468 16 H 2.150177 2.678832 3.382730 4.640760 4.773801 17 H 2.157427 2.830418 2.817359 3.917455 4.297234 18 C 1.529948 2.543972 2.958173 3.250782 3.070089 19 H 2.171540 3.488862 4.005765 4.325983 4.129222 20 H 2.174082 2.887235 2.712465 2.911373 3.047278 21 H 2.184204 2.735348 3.182235 3.084323 2.621946 22 H 1.100921 2.117793 3.433498 4.175316 3.804413 6 7 8 9 10 6 O 0.000000 7 N 3.577247 0.000000 8 H 3.934311 1.019952 0.000000 9 H 4.399709 1.019387 1.634511 0.000000 10 H 2.643990 2.149441 2.296899 2.650888 0.000000 11 C 3.156651 3.832964 4.517031 3.953027 2.660673 12 C 4.587859 5.014208 5.771122 4.892636 4.066028 13 H 5.004041 5.915877 6.601553 5.861994 4.676131 14 H 4.879231 5.324497 6.193411 5.189252 4.722409 15 H 5.316339 5.061436 5.778821 4.734839 4.256498 16 H 3.309148 4.009061 4.478548 4.162478 2.329693 17 H 2.526569 4.211841 4.889114 4.542574 3.029412 18 C 3.673898 3.008591 4.011180 2.988297 3.475361 19 H 4.605670 3.928574 4.928229 3.695130 4.306738 20 H 3.202783 3.537374 4.489824 3.778128 3.817619 21 H 4.142634 2.628008 3.638742 2.520754 3.774308 22 H 4.144367 2.616540 3.360407 2.232904 2.489293 11 12 13 14 15 11 C 0.000000 12 C 1.527680 0.000000 13 H 2.167385 1.093942 0.000000 14 H 2.184515 1.092742 1.764083 0.000000 15 H 2.173710 1.094905 1.769340 1.770526 0.000000 16 H 1.097211 2.151440 2.449016 3.073606 2.537390 17 H 1.094930 2.162381 2.522966 2.505504 3.076131 18 C 2.544487 3.097736 4.108663 2.842415 3.425100 19 H 2.835165 2.805524 3.834701 2.284448 3.010196 20 H 2.767840 3.420242 4.272780 3.038314 4.027340 21 H 3.499739 4.108775 5.151521 3.862829 4.276761 22 H 2.135907 2.734726 3.712106 3.171909 2.506540 16 17 18 19 20 16 H 0.000000 17 H 1.755903 0.000000 18 C 3.476977 2.778260 0.000000 19 H 3.836435 3.190250 1.092370 0.000000 20 H 3.749682 2.552034 1.095391 1.767669 0.000000 21 H 4.311245 3.764271 1.093375 1.763211 1.773764 22 H 2.482845 3.045855 2.148968 2.452456 3.066128 21 22 21 H 0.000000 22 H 2.539726 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 0.762681 -0.593543 -0.151589 2 6 0 -0.620719 -0.324214 -0.782756 3 6 0 -1.341435 0.789009 -0.021287 4 8 0 -2.296961 0.343260 0.813417 5 1 0 -2.323231 -0.640997 0.626547 6 8 0 -1.067579 1.976499 -0.120902 7 7 0 -1.464734 -1.528514 -0.715756 8 1 0 -2.103511 -1.555470 -1.510450 9 1 0 -0.893854 -2.371078 -0.773469 10 1 0 -0.470539 0.031829 -1.809833 11 6 0 1.736673 0.558464 -0.420570 12 6 0 3.176953 0.237767 -0.024903 13 1 0 3.845576 1.049535 -0.326043 14 1 0 3.283098 0.106638 1.054737 15 1 0 3.520913 -0.679610 -0.513708 16 1 0 1.705587 0.799898 -1.490436 17 1 0 1.393432 1.453060 0.109294 18 6 0 0.649796 -0.925346 1.337674 19 1 0 1.603878 -1.289386 1.725584 20 1 0 0.372008 -0.035587 1.913040 21 1 0 -0.098659 -1.700621 1.522691 22 1 0 1.151063 -1.479502 -0.677197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3741496 1.1112146 0.9541522 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 496.2111432588 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-13362/350807/Gau-7699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000050 0.000013 Ang= -0.04 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= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 6.53D-15 for 1434 261. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-11 for 1330 1274. Error on total polarization charges = 0.00633 SCF Done: E(RHF) = -438.971354303 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0023 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= 218302958 words. Actual scratch disk usage= 195013614 words. GetIJB would need an additional 46503333 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 = 0.5348721264D-01 E2= -0.1686431312D+00 alpha-beta T2 = 0.3040084271D+00 E2= -0.9728142334D+00 beta-beta T2 = 0.5348721264D-01 E2= -0.1686431312D+00 ANorm= 0.1187847992D+01 E2 = -0.1310100496D+01 EUMP2 = -0.44028145479900D+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=4.40D-03 Max=8.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=7.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.66D-05 Max=6.77D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=2.57D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.63D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.68D-06 Max=2.74D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.93D-07 Max=8.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-07 Max=3.22D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.94D-08 Max=6.77D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-08 Max=2.26D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.49D-09 Max=9.98D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-09 Max=2.14D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.13D-10 Max=3.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-10 Max=1.38D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.52D-11 Max=2.35D-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 0.000012911 0.000004322 -0.000007687 2 6 -0.000004922 0.000035342 0.000001235 3 6 0.000028558 0.000008074 0.000009606 4 8 -0.000011676 0.000007783 -0.000007073 5 1 -0.000002746 -0.000043978 0.000016322 6 8 -0.000005087 0.000014134 -0.000001767 7 7 -0.000020640 0.000002128 0.000012372 8 1 -0.000004241 -0.000002101 -0.000007742 9 1 -0.000004147 -0.000000047 0.000008380 10 1 -0.000002064 -0.000008732 0.000003981 11 6 -0.000003044 0.000001282 0.000000619 12 6 0.000004808 -0.000001388 0.000002518 13 1 0.000003831 -0.000000051 0.000000991 14 1 0.000002400 -0.000001602 0.000001297 15 1 0.000003753 0.000000957 -0.000000656 16 1 0.000000939 0.000000432 0.000001113 17 1 0.000007183 0.000001665 0.000001359 18 6 -0.000007982 -0.000021140 -0.000026171 19 1 0.000005358 0.000000512 0.000003323 20 1 -0.000008250 0.000000088 -0.000003149 21 1 0.000002987 0.000002358 -0.000004419 22 1 0.000002070 -0.000000038 -0.000004454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043978 RMS 0.000010688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075285 RMS 0.000011963 Search for a local minimum. Step number 11 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -4.85D-07 DEPred=-5.09D-07 R= 9.53D-01 Trust test= 9.53D-01 RLast= 5.00D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 1 1 1 0 1 0 0 Eigenvalues --- 0.00232 0.00331 0.00392 0.00400 0.00563 Eigenvalues --- 0.01064 0.03249 0.03479 0.04121 0.04273 Eigenvalues --- 0.04741 0.04794 0.04829 0.05261 0.05397 Eigenvalues --- 0.05459 0.05591 0.05609 0.05651 0.06227 Eigenvalues --- 0.06857 0.08470 0.12303 0.15332 0.15770 Eigenvalues --- 0.15953 0.15998 0.16000 0.16005 0.16020 Eigenvalues --- 0.16108 0.17318 0.18191 0.18857 0.19481 Eigenvalues --- 0.21839 0.23460 0.26078 0.28287 0.29038 Eigenvalues --- 0.29472 0.29651 0.30204 0.33578 0.33597 Eigenvalues --- 0.33948 0.34126 0.34239 0.34327 0.34344 Eigenvalues --- 0.34477 0.34487 0.34616 0.36580 0.44013 Eigenvalues --- 0.44193 0.44918 0.51522 0.56510 0.92731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.96915805D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79396 0.12688 0.05665 0.01824 0.00427 Iteration 1 RMS(Cart)= 0.00032166 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91821 0.00004 0.00006 0.00006 0.00011 2.91832 R2 2.89574 0.00000 0.00001 -0.00001 0.00000 2.89574 R3 2.89118 0.00002 0.00000 0.00006 0.00006 2.89124 R4 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 R5 2.88982 0.00002 0.00005 -0.00006 -0.00001 2.88981 R6 2.78194 0.00002 0.00000 0.00005 0.00005 2.78199 R7 2.07372 -0.00001 -0.00003 0.00002 -0.00001 2.07371 R8 2.54128 0.00003 0.00005 0.00001 0.00006 2.54134 R9 2.31061 0.00001 -0.00003 0.00003 0.00000 2.31061 R10 1.89385 0.00002 0.00012 -0.00015 -0.00003 1.89382 R11 1.92743 -0.00001 -0.00001 0.00001 -0.00001 1.92742 R12 1.92636 0.00000 -0.00001 0.00001 0.00000 1.92636 R13 2.88690 0.00000 0.00000 -0.00002 -0.00001 2.88688 R14 2.07343 0.00000 -0.00001 0.00001 0.00000 2.07343 R15 2.06912 0.00001 0.00001 0.00001 0.00002 2.06914 R16 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R17 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R18 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R19 2.06428 0.00000 -0.00002 0.00001 -0.00001 2.06427 R20 2.06999 -0.00001 0.00000 -0.00002 -0.00002 2.06997 R21 2.06618 -0.00001 0.00001 -0.00002 -0.00002 2.06616 A1 1.94609 -0.00002 -0.00003 -0.00005 -0.00008 1.94601 A2 1.94935 0.00003 0.00011 0.00012 0.00023 1.94958 A3 1.83512 0.00000 -0.00002 -0.00002 -0.00004 1.83508 A4 1.96146 -0.00001 -0.00004 0.00003 -0.00001 1.96146 A5 1.87230 0.00001 0.00001 -0.00005 -0.00004 1.87227 A6 1.89255 -0.00001 -0.00004 -0.00004 -0.00008 1.89247 A7 1.92372 0.00000 -0.00001 0.00002 0.00001 1.92374 A8 1.93086 0.00001 0.00002 0.00009 0.00010 1.93096 A9 1.89286 0.00000 -0.00002 -0.00001 -0.00003 1.89283 A10 1.87827 0.00000 0.00001 0.00003 0.00004 1.87831 A11 1.86958 0.00000 0.00005 -0.00010 -0.00005 1.86953 A12 1.96761 -0.00001 -0.00004 -0.00003 -0.00007 1.96754 A13 1.98521 0.00003 0.00003 0.00001 0.00004 1.98525 A14 2.16623 -0.00003 -0.00004 0.00000 -0.00004 2.16619 A15 2.13131 0.00000 0.00000 -0.00001 0.00000 2.13131 A16 1.80125 0.00008 0.00006 0.00026 0.00033 1.80158 A17 1.92327 0.00000 0.00003 -0.00004 -0.00001 1.92326 A18 1.93105 0.00001 0.00006 -0.00004 0.00002 1.93107 A19 1.85957 -0.00001 -0.00001 -0.00007 -0.00008 1.85949 A20 1.97792 -0.00001 -0.00001 0.00000 -0.00001 1.97791 A21 1.89502 0.00000 0.00003 -0.00004 -0.00001 1.89502 A22 1.90714 0.00000 0.00001 0.00002 0.00002 1.90716 A23 1.90228 0.00000 0.00000 0.00001 0.00002 1.90230 A24 1.91955 0.00000 -0.00002 0.00000 -0.00002 1.91953 A25 1.85792 0.00000 -0.00001 0.00001 0.00000 1.85792 A26 1.92748 0.00000 0.00000 0.00000 0.00000 1.92747 A27 1.95267 0.00000 0.00000 -0.00001 -0.00001 1.95267 A28 1.93525 0.00000 0.00000 0.00000 0.00000 1.93524 A29 1.87722 0.00000 0.00000 0.00001 0.00001 1.87724 A30 1.88267 0.00000 0.00000 0.00000 0.00000 1.88267 A31 1.88602 0.00000 0.00000 0.00000 0.00000 1.88601 A32 1.93210 0.00000 -0.00004 0.00005 0.00001 1.93211 A33 1.93247 0.00000 0.00001 -0.00004 -0.00002 1.93245 A34 1.94873 0.00001 0.00008 -0.00004 0.00004 1.94877 A35 1.88143 0.00000 0.00000 -0.00004 -0.00004 1.88139 A36 1.87705 0.00000 -0.00001 0.00004 0.00002 1.87707 A37 1.88965 0.00000 -0.00004 0.00004 0.00000 1.88964 D1 -1.23583 0.00000 0.00007 0.00010 0.00017 -1.23566 D2 2.97213 -0.00001 0.00005 0.00000 0.00005 2.97218 D3 0.80578 0.00000 0.00011 -0.00001 0.00010 0.80587 D4 0.97494 0.00000 0.00008 0.00020 0.00028 0.97522 D5 -1.10029 -0.00001 0.00006 0.00010 0.00016 -1.10013 D6 3.01655 0.00000 0.00012 0.00008 0.00020 3.01675 D7 3.02398 0.00001 0.00008 0.00020 0.00028 3.02426 D8 0.94875 0.00000 0.00006 0.00010 0.00016 0.94891 D9 -1.21760 0.00000 0.00012 0.00008 0.00020 -1.21740 D10 -2.97077 0.00001 0.00015 -0.00025 -0.00010 -2.97087 D11 -0.85450 0.00001 0.00016 -0.00026 -0.00009 -0.85459 D12 1.16523 0.00001 0.00017 -0.00026 -0.00009 1.16514 D13 1.10828 -0.00001 0.00005 -0.00039 -0.00033 1.10794 D14 -3.05864 -0.00001 0.00007 -0.00040 -0.00033 -3.05897 D15 -1.03891 -0.00001 0.00008 -0.00040 -0.00032 -1.03923 D16 -0.97029 0.00000 0.00012 -0.00032 -0.00021 -0.97050 D17 1.14598 0.00000 0.00013 -0.00033 -0.00020 1.14577 D18 -3.11748 0.00000 0.00014 -0.00034 -0.00020 -3.11767 D19 2.96086 0.00001 0.00005 -0.00005 0.00000 2.96087 D20 -1.23676 0.00000 0.00004 -0.00010 -0.00006 -1.23682 D21 0.87016 0.00000 0.00005 -0.00010 -0.00006 0.87011 D22 -1.11994 0.00000 0.00007 0.00000 0.00007 -1.11988 D23 0.96562 0.00000 0.00006 -0.00005 0.00000 0.96562 D24 3.07254 0.00000 0.00007 -0.00006 0.00001 3.07255 D25 0.94674 0.00000 0.00004 -0.00007 -0.00003 0.94670 D26 3.03230 -0.00001 0.00002 -0.00012 -0.00010 3.03220 D27 -1.14396 0.00000 0.00003 -0.00012 -0.00009 -1.14406 D28 -1.78890 -0.00001 -0.00013 0.00041 0.00028 -1.78862 D29 1.32130 0.00000 -0.00011 0.00039 0.00029 1.32159 D30 0.31815 0.00001 -0.00011 0.00054 0.00043 0.31858 D31 -2.85484 0.00001 -0.00008 0.00052 0.00044 -2.85439 D32 2.43826 0.00000 -0.00012 0.00046 0.00034 2.43860 D33 -0.73473 0.00000 -0.00010 0.00045 0.00035 -0.73437 D34 -2.60138 0.00000 0.00031 -0.00078 -0.00047 -2.60185 D35 -0.54942 0.00000 0.00035 -0.00091 -0.00057 -0.54999 D36 1.57925 0.00000 0.00030 -0.00087 -0.00057 1.57868 D37 -2.65198 0.00000 0.00034 -0.00101 -0.00067 -2.65264 D38 -0.47849 0.00000 0.00026 -0.00075 -0.00049 -0.47898 D39 1.57346 0.00000 0.00030 -0.00088 -0.00059 1.57288 D40 -0.09165 0.00000 -0.00010 0.00000 -0.00010 -0.09176 D41 3.08062 0.00000 -0.00013 0.00002 -0.00011 3.08051 D42 3.04456 0.00000 0.00000 -0.00004 -0.00004 3.04452 D43 -1.14822 0.00000 0.00000 -0.00003 -0.00003 -1.14825 D44 0.95867 0.00000 0.00000 -0.00004 -0.00004 0.95863 D45 0.93237 0.00000 -0.00003 0.00000 -0.00003 0.93234 D46 3.02278 0.00000 -0.00003 0.00001 -0.00002 3.02276 D47 -1.15351 0.00000 -0.00003 0.00000 -0.00003 -1.15355 D48 -1.09830 0.00000 -0.00002 -0.00002 -0.00003 -1.09833 D49 0.99211 0.00000 -0.00002 0.00000 -0.00002 0.99208 D50 3.09899 0.00000 -0.00002 -0.00001 -0.00003 3.09896 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001053 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-3.543021D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5324 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5299 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4721 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3448 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2227 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0022 -DE/DX = 0.0 ! ! R11 R(7,8) 1.02 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0194 -DE/DX = 0.0 ! ! R13 R(11,12) 1.5277 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0972 -DE/DX = 0.0 ! ! R15 R(11,17) 1.0949 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0927 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0924 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0954 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.5029 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.6896 -DE/DX = 0.0 ! ! A3 A(2,1,22) 105.1444 -DE/DX = 0.0 ! ! A4 A(11,1,18) 112.3836 -DE/DX = 0.0 ! ! A5 A(11,1,22) 107.275 -DE/DX = 0.0 ! ! A6 A(18,1,22) 108.4352 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2213 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.6299 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.4531 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.617 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.1191 -DE/DX = 0.0 ! ! A12 A(7,2,10) 112.7358 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.744 -DE/DX = 0.0 ! ! A14 A(2,3,6) 124.1156 -DE/DX = 0.0 ! ! A15 A(4,3,6) 122.1152 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.2043 -DE/DX = 0.0001 ! ! A17 A(2,7,8) 110.1954 -DE/DX = 0.0 ! ! A18 A(2,7,9) 110.6408 -DE/DX = 0.0 ! ! A19 A(8,7,9) 106.5454 -DE/DX = 0.0 ! ! A20 A(1,11,12) 113.3265 -DE/DX = 0.0 ! ! A21 A(1,11,16) 108.5769 -DE/DX = 0.0 ! ! A22 A(1,11,17) 109.271 -DE/DX = 0.0 ! ! A23 A(12,11,16) 108.9926 -DE/DX = 0.0 ! ! A24 A(12,11,17) 109.9821 -DE/DX = 0.0 ! ! A25 A(16,11,17) 106.4512 -DE/DX = 0.0 ! ! A26 A(11,12,13) 110.4362 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.8799 -DE/DX = 0.0 ! ! A28 A(11,12,15) 110.8814 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.557 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.8688 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.0608 -DE/DX = 0.0 ! ! A32 A(1,18,19) 110.7013 -DE/DX = 0.0 ! ! A33 A(1,18,20) 110.7226 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.654 -DE/DX = 0.0 ! ! A35 A(19,18,20) 107.7982 -DE/DX = 0.0 ! ! A36 A(19,18,21) 107.5469 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.2689 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -70.808 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 170.2905 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 46.1675 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 55.8597 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) -63.0417 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) 172.8353 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 173.2611 -DE/DX = 0.0 ! ! D8 D(22,1,2,7) 54.3596 -DE/DX = 0.0 ! ! D9 D(22,1,2,10) -69.7633 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -170.2126 -DE/DX = 0.0 ! ! D11 D(2,1,11,16) -48.9593 -DE/DX = 0.0 ! ! D12 D(2,1,11,17) 66.7628 -DE/DX = 0.0 ! ! D13 D(18,1,11,12) 63.4995 -DE/DX = 0.0 ! ! D14 D(18,1,11,16) -175.2471 -DE/DX = 0.0 ! ! D15 D(18,1,11,17) -59.5251 -DE/DX = 0.0 ! ! D16 D(22,1,11,12) -55.5937 -DE/DX = 0.0 ! ! D17 D(22,1,11,16) 65.6596 -DE/DX = 0.0 ! ! D18 D(22,1,11,17) -178.6183 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 169.645 -DE/DX = 0.0 ! ! D20 D(2,1,18,20) -70.8612 -DE/DX = 0.0 ! ! D21 D(2,1,18,21) 49.8566 -DE/DX = 0.0 ! ! D22 D(11,1,18,19) -64.1679 -DE/DX = 0.0 ! ! D23 D(11,1,18,20) 55.3259 -DE/DX = 0.0 ! ! D24 D(11,1,18,21) 176.0436 -DE/DX = 0.0 ! ! D25 D(22,1,18,19) 54.2441 -DE/DX = 0.0 ! ! D26 D(22,1,18,20) 173.738 -DE/DX = 0.0 ! ! D27 D(22,1,18,21) -65.5443 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -102.4964 -DE/DX = 0.0 ! ! D29 D(1,2,3,6) 75.7049 -DE/DX = 0.0 ! ! D30 D(7,2,3,4) 18.2285 -DE/DX = 0.0 ! ! D31 D(7,2,3,6) -163.5702 -DE/DX = 0.0 ! ! D32 D(10,2,3,4) 139.7021 -DE/DX = 0.0 ! ! D33 D(10,2,3,6) -42.0967 -DE/DX = 0.0 ! ! D34 D(1,2,7,8) -149.0478 -DE/DX = 0.0 ! ! D35 D(1,2,7,9) -31.4796 -DE/DX = 0.0 ! ! D36 D(3,2,7,8) 90.4846 -DE/DX = 0.0 ! ! D37 D(3,2,7,9) -151.9472 -DE/DX = 0.0 ! ! D38 D(10,2,7,8) -27.4153 -DE/DX = 0.0 ! ! D39 D(10,2,7,9) 90.1529 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -5.2514 -DE/DX = 0.0 ! ! D41 D(6,3,4,5) 176.5068 -DE/DX = 0.0 ! ! D42 D(1,11,12,13) 174.4403 -DE/DX = 0.0 ! ! D43 D(1,11,12,14) -65.7881 -DE/DX = 0.0 ! ! D44 D(1,11,12,15) 54.9277 -DE/DX = 0.0 ! ! D45 D(16,11,12,13) 53.4211 -DE/DX = 0.0 ! ! D46 D(16,11,12,14) 173.1927 -DE/DX = 0.0 ! ! D47 D(16,11,12,15) -66.0915 -DE/DX = 0.0 ! ! D48 D(17,11,12,13) -62.9281 -DE/DX = 0.0 ! ! D49 D(17,11,12,14) 56.8435 -DE/DX = 0.0 ! ! D50 D(17,11,12,15) 177.5593 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012716 0.018425 0.025696 2 6 0 0.023580 0.036577 1.569412 3 6 0 1.470519 0.029317 2.064231 4 8 0 1.885753 -1.171110 2.505830 5 1 0 1.056054 -1.731363 2.460152 6 8 0 2.209192 1.003340 2.037901 7 7 0 -0.640874 -1.157080 2.117929 8 1 0 -1.068398 -0.939712 3.018082 9 1 0 -1.395510 -1.462182 1.504262 10 1 0 -0.431835 0.972676 1.916579 11 6 0 0.454879 1.353739 -0.562878 12 6 0 0.213926 1.469314 -2.067003 13 1 0 0.472467 2.472183 -2.419308 14 1 0 0.818058 0.755438 -2.632236 15 1 0 -0.838726 1.289358 -2.308574 16 1 0 -0.077374 2.166206 -0.052510 17 1 0 1.518295 1.493191 -0.342490 18 6 0 0.760866 -1.172212 -0.544123 19 1 0 0.575624 -1.275942 -1.615662 20 1 0 1.838683 -1.037950 -0.402115 21 1 0 0.466471 -2.110578 -0.066346 22 1 0 -1.075622 -0.099733 -0.235642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544250 0.000000 3 C 2.521058 1.529226 0.000000 4 O 3.342192 2.408957 1.344788 0.000000 5 H 3.182861 2.232719 1.851629 1.002183 0.000000 6 O 3.155298 2.435367 1.222723 2.247622 2.997770 7 N 2.480692 1.472137 2.422478 2.556268 1.823864 8 H 3.314644 2.060146 2.880095 3.007151 2.334801 9 H 2.508082 2.065028 3.279063 3.443043 2.645061 10 H 2.159096 1.097365 2.128539 3.211581 3.133865 11 C 1.532360 2.543147 3.112446 4.223652 4.360961 12 C 2.556527 3.913116 4.551891 5.538740 5.607909 13 H 3.497767 4.695057 5.202483 6.287126 6.466800 14 H 2.880621 4.336105 4.796849 5.590285 5.672145 15 H 2.783231 4.165550 5.103111 6.054352 5.954468 16 H 2.150177 2.678832 3.382730 4.640760 4.773801 17 H 2.157427 2.830418 2.817359 3.917455 4.297234 18 C 1.529948 2.543972 2.958173 3.250782 3.070089 19 H 2.171540 3.488862 4.005765 4.325983 4.129222 20 H 2.174082 2.887235 2.712465 2.911373 3.047278 21 H 2.184204 2.735348 3.182235 3.084323 2.621946 22 H 1.100921 2.117793 3.433498 4.175316 3.804413 6 7 8 9 10 6 O 0.000000 7 N 3.577247 0.000000 8 H 3.934311 1.019952 0.000000 9 H 4.399709 1.019387 1.634511 0.000000 10 H 2.643990 2.149441 2.296899 2.650888 0.000000 11 C 3.156651 3.832964 4.517031 3.953027 2.660673 12 C 4.587859 5.014208 5.771122 4.892636 4.066028 13 H 5.004041 5.915877 6.601553 5.861994 4.676131 14 H 4.879231 5.324497 6.193411 5.189252 4.722409 15 H 5.316339 5.061436 5.778821 4.734839 4.256498 16 H 3.309148 4.009061 4.478548 4.162478 2.329693 17 H 2.526569 4.211841 4.889114 4.542574 3.029412 18 C 3.673898 3.008591 4.011180 2.988297 3.475361 19 H 4.605670 3.928574 4.928229 3.695130 4.306738 20 H 3.202783 3.537374 4.489824 3.778128 3.817619 21 H 4.142634 2.628008 3.638742 2.520754 3.774308 22 H 4.144367 2.616540 3.360407 2.232904 2.489293 11 12 13 14 15 11 C 0.000000 12 C 1.527680 0.000000 13 H 2.167385 1.093942 0.000000 14 H 2.184515 1.092742 1.764083 0.000000 15 H 2.173710 1.094905 1.769340 1.770526 0.000000 16 H 1.097211 2.151440 2.449016 3.073606 2.537390 17 H 1.094930 2.162381 2.522966 2.505504 3.076131 18 C 2.544487 3.097736 4.108663 2.842415 3.425100 19 H 2.835165 2.805524 3.834701 2.284448 3.010196 20 H 2.767840 3.420242 4.272780 3.038314 4.027340 21 H 3.499739 4.108775 5.151521 3.862829 4.276761 22 H 2.135907 2.734726 3.712106 3.171909 2.506540 16 17 18 19 20 16 H 0.000000 17 H 1.755903 0.000000 18 C 3.476977 2.778260 0.000000 19 H 3.836435 3.190250 1.092370 0.000000 20 H 3.749682 2.552034 1.095391 1.767669 0.000000 21 H 4.311245 3.764271 1.093375 1.763211 1.773764 22 H 2.482845 3.045855 2.148968 2.452456 3.066128 21 22 21 H 0.000000 22 H 2.539726 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 0.762681 -0.593543 -0.151589 2 6 0 -0.620719 -0.324214 -0.782756 3 6 0 -1.341435 0.789009 -0.021287 4 8 0 -2.296961 0.343260 0.813417 5 1 0 -2.323231 -0.640997 0.626547 6 8 0 -1.067579 1.976499 -0.120902 7 7 0 -1.464734 -1.528514 -0.715756 8 1 0 -2.103511 -1.555470 -1.510450 9 1 0 -0.893854 -2.371078 -0.773469 10 1 0 -0.470539 0.031829 -1.809833 11 6 0 1.736673 0.558464 -0.420570 12 6 0 3.176953 0.237767 -0.024903 13 1 0 3.845576 1.049535 -0.326043 14 1 0 3.283098 0.106638 1.054737 15 1 0 3.520913 -0.679610 -0.513708 16 1 0 1.705587 0.799898 -1.490436 17 1 0 1.393432 1.453060 0.109294 18 6 0 0.649796 -0.925346 1.337674 19 1 0 1.603878 -1.289386 1.725584 20 1 0 0.372008 -0.035587 1.913040 21 1 0 -0.098659 -1.700621 1.522691 22 1 0 1.151063 -1.479502 -0.677197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3741496 1.1112146 0.9541522 ********************************************************************** 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 -- -20.60654 -20.55269 -15.57491 -11.38761 -11.28166 Alpha occ. eigenvalues -- -11.24327 -11.22021 -11.21801 -11.21299 -1.45001 Alpha occ. eigenvalues -- -1.35249 -1.21159 -1.09071 -0.99334 -0.94969 Alpha occ. eigenvalues -- -0.87263 -0.80481 -0.78897 -0.70768 -0.68830 Alpha occ. eigenvalues -- -0.67109 -0.64374 -0.61652 -0.61097 -0.58859 Alpha occ. eigenvalues -- -0.57343 -0.56317 -0.53636 -0.52650 -0.50525 Alpha occ. eigenvalues -- -0.48757 -0.47757 -0.46712 -0.45503 -0.44330 Alpha occ. eigenvalues -- -0.41749 Alpha virt. eigenvalues -- 0.17387 0.21288 0.24851 0.26266 0.26957 Alpha virt. eigenvalues -- 0.28913 0.29700 0.31216 0.31820 0.32556 Alpha virt. eigenvalues -- 0.32796 0.34830 0.37707 0.37838 0.38564 Alpha virt. eigenvalues -- 0.40615 0.43285 0.44943 0.46368 0.48889 Alpha virt. eigenvalues -- 0.53404 0.57315 0.70482 0.71587 0.72687 Alpha virt. eigenvalues -- 0.73565 0.75757 0.78293 0.83839 0.84540 Alpha virt. eigenvalues -- 0.86976 0.88034 0.91875 0.92926 0.94104 Alpha virt. eigenvalues -- 0.94259 0.97842 1.01813 1.03948 1.06323 Alpha virt. eigenvalues -- 1.06796 1.11065 1.11765 1.13433 1.15682 Alpha virt. eigenvalues -- 1.16280 1.17456 1.17956 1.18770 1.19979 Alpha virt. eigenvalues -- 1.20662 1.21806 1.22782 1.23390 1.25692 Alpha virt. eigenvalues -- 1.25914 1.28376 1.29283 1.34007 1.35921 Alpha virt. eigenvalues -- 1.37194 1.40405 1.43490 1.48406 1.56546 Alpha virt. eigenvalues -- 1.59301 1.64215 1.67380 1.70207 1.76364 Alpha virt. eigenvalues -- 1.81287 1.83752 1.86230 1.90599 1.99412 Alpha virt. eigenvalues -- 2.00846 2.03218 2.04498 2.08616 2.10246 Alpha virt. eigenvalues -- 2.10754 2.15329 2.18065 2.20586 2.23250 Alpha virt. eigenvalues -- 2.26436 2.28914 2.29319 2.31750 2.34661 Alpha virt. eigenvalues -- 2.35481 2.39761 2.40472 2.44978 2.50287 Alpha virt. eigenvalues -- 2.54214 2.59366 2.62856 2.65371 2.67859 Alpha virt. eigenvalues -- 2.70742 2.74025 2.74400 2.81003 2.82811 Alpha virt. eigenvalues -- 2.88712 2.91372 2.95871 2.99407 3.03441 Alpha virt. eigenvalues -- 3.12552 3.14406 3.17160 3.24397 3.36943 Alpha virt. eigenvalues -- 3.44713 4.25599 4.34974 4.54938 4.64964 Alpha virt. eigenvalues -- 4.68450 4.78026 4.85303 4.97821 5.11721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121171 0.348774 -0.030707 -0.003149 -0.000157 0.001279 2 C 0.348774 5.185549 0.332925 -0.080682 -0.007647 -0.075155 3 C -0.030707 0.332925 4.157424 0.286130 -0.025420 0.568387 4 O -0.003149 -0.080682 0.286130 8.420843 0.230147 -0.067602 5 H -0.000157 -0.007647 -0.025420 0.230147 0.223581 0.002688 6 O 0.001279 -0.075155 0.568387 -0.067602 0.002688 8.204324 7 N -0.054219 0.205166 -0.064339 -0.032942 0.046713 0.001874 8 H 0.003879 -0.027528 0.000006 0.001000 -0.001136 -0.000012 9 H -0.003661 -0.031203 0.004084 0.000232 0.000052 -0.000052 10 H -0.034996 0.410119 -0.044751 0.002150 0.001040 0.003245 11 C 0.350182 -0.057483 -0.003320 0.000205 -0.000026 -0.001565 12 C -0.054122 0.004413 -0.000015 0.000001 0.000000 0.000171 13 H 0.004444 -0.000074 0.000002 0.000000 0.000000 0.000000 14 H -0.004335 -0.000089 0.000002 0.000000 0.000000 0.000001 15 H -0.003826 -0.000097 -0.000004 0.000000 0.000000 -0.000002 16 H -0.047154 -0.003576 -0.000499 -0.000007 -0.000002 0.000189 17 H -0.037606 -0.005126 0.003694 -0.000063 0.000002 0.004349 18 C 0.322649 -0.058263 -0.012453 0.004184 0.000104 -0.001124 19 H -0.032667 0.004744 -0.000079 0.000086 0.000014 -0.000012 20 H -0.037852 -0.005968 0.006079 -0.000897 0.000051 0.000116 21 H -0.036560 -0.004197 -0.001222 0.000314 0.000396 0.000016 22 H 0.412669 -0.050000 0.004802 -0.000132 -0.000010 -0.000115 7 8 9 10 11 12 1 C -0.054219 0.003879 -0.003661 -0.034996 0.350182 -0.054122 2 C 0.205166 -0.027528 -0.031203 0.410119 -0.057483 0.004413 3 C -0.064339 0.000006 0.004084 -0.044751 -0.003320 -0.000015 4 O -0.032942 0.001000 0.000232 0.002150 0.000205 0.000001 5 H 0.046713 -0.001136 0.000052 0.001040 -0.000026 0.000000 6 O 0.001874 -0.000012 -0.000052 0.003245 -0.001565 0.000171 7 N 7.223731 0.322122 0.326085 -0.033667 0.003614 -0.000051 8 H 0.322122 0.335702 -0.019501 -0.003728 -0.000126 0.000002 9 H 0.326085 -0.019501 0.328669 0.000476 0.000121 -0.000019 10 H -0.033667 -0.003728 0.000476 0.472164 -0.002249 0.000075 11 C 0.003614 -0.000126 0.000121 -0.002249 5.103096 0.327343 12 C -0.000051 0.000002 -0.000019 0.000075 0.327343 5.119400 13 H 0.000000 0.000000 0.000000 -0.000006 -0.036558 0.396175 14 H 0.000001 0.000000 0.000000 -0.000003 -0.034970 0.392590 15 H -0.000004 0.000000 -0.000002 0.000013 -0.039716 0.390636 16 H 0.000042 -0.000006 0.000007 0.002868 0.405875 -0.039615 17 H -0.000064 0.000000 0.000007 0.000285 0.393959 -0.036963 18 C -0.004463 0.000056 -0.000144 0.004421 -0.058370 -0.002696 19 H -0.000086 0.000003 -0.000133 -0.000043 -0.003778 -0.000080 20 H 0.000447 -0.000013 0.000041 -0.000108 -0.003181 -0.000131 21 H 0.001370 0.000044 0.000215 0.000044 0.003974 0.000005 22 H -0.003809 -0.000012 0.004414 -0.003786 -0.038545 -0.004621 13 14 15 16 17 18 1 C 0.004444 -0.004335 -0.003826 -0.047154 -0.037606 0.322649 2 C -0.000074 -0.000089 -0.000097 -0.003576 -0.005126 -0.058263 3 C 0.000002 0.000002 -0.000004 -0.000499 0.003694 -0.012453 4 O 0.000000 0.000000 0.000000 -0.000007 -0.000063 0.004184 5 H 0.000000 0.000000 0.000000 -0.000002 0.000002 0.000104 6 O 0.000000 0.000001 -0.000002 0.000189 0.004349 -0.001124 7 N 0.000000 0.000001 -0.000004 0.000042 -0.000064 -0.004463 8 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000056 9 H 0.000000 0.000000 -0.000002 0.000007 0.000007 -0.000144 10 H -0.000006 -0.000003 0.000013 0.002868 0.000285 0.004421 11 C -0.036558 -0.034970 -0.039716 0.405875 0.393959 -0.058370 12 C 0.396175 0.392590 0.390636 -0.039615 -0.036963 -0.002696 13 H 0.527317 -0.027128 -0.026797 -0.003575 -0.002048 -0.000021 14 H -0.027128 0.535263 -0.028549 0.003808 -0.002755 0.000395 15 H -0.026797 -0.028549 0.542228 -0.002059 0.003798 0.000089 16 H -0.003575 0.003808 -0.002059 0.542945 -0.026894 0.004548 17 H -0.002048 -0.002755 0.003798 -0.026894 0.521319 -0.003691 18 C -0.000021 0.000395 0.000089 0.004548 -0.003691 5.182359 19 H 0.000036 -0.001198 0.000292 -0.000086 0.000058 0.394634 20 H -0.000025 0.000228 0.000046 -0.000017 0.003200 0.386977 21 H 0.000001 0.000039 -0.000031 -0.000084 -0.000080 0.394871 22 H -0.000056 0.000267 0.003188 -0.001633 0.004189 -0.042761 19 20 21 22 1 C -0.032667 -0.037852 -0.036560 0.412669 2 C 0.004744 -0.005968 -0.004197 -0.050000 3 C -0.000079 0.006079 -0.001222 0.004802 4 O 0.000086 -0.000897 0.000314 -0.000132 5 H 0.000014 0.000051 0.000396 -0.000010 6 O -0.000012 0.000116 0.000016 -0.000115 7 N -0.000086 0.000447 0.001370 -0.003809 8 H 0.000003 -0.000013 0.000044 -0.000012 9 H -0.000133 0.000041 0.000215 0.004414 10 H -0.000043 -0.000108 0.000044 -0.003786 11 C -0.003778 -0.003181 0.003974 -0.038545 12 C -0.000080 -0.000131 0.000005 -0.004621 13 H 0.000036 -0.000025 0.000001 -0.000056 14 H -0.001198 0.000228 0.000039 0.000267 15 H 0.000292 0.000046 -0.000031 0.003188 16 H -0.000086 -0.000017 -0.000084 -0.001633 17 H 0.000058 0.003200 -0.000080 0.004189 18 C 0.394634 0.386977 0.394871 -0.042761 19 H 0.506679 -0.025135 -0.024346 -0.003635 20 H -0.025135 0.527670 -0.026100 0.004129 21 H -0.024346 -0.026100 0.511805 -0.001632 22 H -0.003635 0.004129 -0.001632 0.529954 Mulliken charges: 1 1 C -0.184034 2 C -0.084600 3 C 0.819274 4 O -0.759817 5 H 0.529611 6 O -0.640999 7 N -0.937522 8 H 0.389248 9 H 0.390312 10 H 0.226438 11 C -0.308482 12 C -0.492496 13 H 0.168311 14 H 0.166436 15 H 0.160795 16 H 0.164925 17 H 0.180431 18 C -0.511302 19 H 0.184735 20 H 0.170444 21 H 0.181159 22 H 0.187134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003099 2 C 0.141838 3 C 0.819274 4 O -0.230206 6 O -0.640999 7 N -0.157962 11 C 0.036873 12 C 0.003046 18 C 0.025037 Electronic spatial extent (au): = 1371.6566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5764 Y= -6.4671 Z= -2.8390 Tot= 7.2366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3551 YY= -61.3336 ZZ= -53.5904 XY= 7.6269 XZ= 5.5137 YZ= 2.3031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5954 YY= -3.5739 ZZ= 4.1693 XY= 7.6269 XZ= 5.5137 YZ= 2.3031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5253 YYY= -30.2457 ZZZ= -8.6337 XYY= 2.3858 XXY= -12.8080 XXZ= -12.9351 XZZ= -8.4379 YZZ= -4.6146 YYZ= -5.0124 XYZ= -1.7429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.3209 YYYY= -427.1273 ZZZZ= -249.0536 XXXY= 29.9132 XXXZ= 25.6704 YYYX= 27.0070 YYYZ= 22.3045 ZZZX= 12.1417 ZZZY= 9.7372 XXYY= -254.9832 XXZZ= -216.3594 YYZZ= -104.0572 XXYZ= 0.8863 YYXZ= 5.3342 ZZXY= 10.4323 N-N= 4.962111432588D+02 E-N=-2.020725751323D+03 KE= 4.379477757430D+02 B after Tr= -0.014945 -0.017191 -0.037525 Rot= 0.999957 -0.002445 0.008770 -0.001758 Ang= -1.06 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 O,3,B5,2,A4,1,D3,0 N,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,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=1.5442497 B2=1.52922567 B3=1.34478777 B4=1.00218318 B5=1.22272306 B6=1.472137 B7=1.01995179 B8=1.01938662 B9=1.09736461 B10=1.53236016 B11=1.52767989 B12=1.09394195 B13=1.09274166 B14=1.09490515 B15=1.09721053 B16=1.09493022 B17=1.52994793 B18=1.0923695 B19=1.09539128 B20=1.09337488 B21=1.10092148 A1=110.22129201 A2=113.74401237 A3=103.20429329 A4=124.11555927 A5=110.62993114 A6=110.19544941 A7=110.64084466 A8=108.45309379 A9=111.50289601 A10=113.32648916 A11=110.43622929 A12=111.8799466 A13=110.88137179 A14=108.57688434 A15=109.27102787 A16=111.68956364 A17=110.70132749 A18=110.72260529 A19=111.65404284 A20=105.14441792 D1=-102.49638339 D2=-5.25143824 D3=75.7049059 D4=-118.90148965 D5=-149.04781922 D6=-31.47959968 D7=116.97557372 D8=-70.80804841 D9=-170.2126096 D10=174.44032954 D11=-65.7880619 D12=54.92772387 D13=-48.95928145 D14=66.76275212 D15=55.85974886 D16=169.64503044 D17=-70.86115228 D18=49.856607 D19=173.26110074 1\1\GINC-COMPUTE-0-5\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\\0,1\C,-0.0257778865,0.0171041996,0.0372734716\C,0 .0105185892,0.0352561413,1.580989834\C,1.457457586,0.0279956078,2.0758 089818\O,1.8726913041,-1.1724314583,2.5174083104\H,1.0429919956,-1.732 6846441,2.4717294291\O,2.1961304399,1.0020186259,2.0494791933\N,-0.653 9355485,-1.1584010246,2.1295065854\H,-1.0814596919,-0.9410329415,3.029 6598406\H,-1.4085715485,-1.4635029609,1.5158402212\H,-0.444896943,0.97 13546869,1.9281573761\C,0.441817386,1.3524181367,-0.5513002329\C,0.200 8648004,1.4679929682,-2.0554246133\H,0.4594057538,2.4708620676,-2.4077 300701\H,0.8049967169,0.754116377,-2.6206583548\H,-0.8517871404,1.2880 36842,-2.2969964789\H,-0.0904351347,2.1648850308,-0.040931986\H,1.5052 336989,1.4918698595,-0.3309116055\C,0.7478044304,-1.173533546,-0.53254 47724\H,0.5625627263,-1.2772633018,-1.6040842139\H,1.8256214591,-1.039 2713127,-0.390537186\H,0.4534091423,-2.1118987151,-0.0547677804\H,-1.0 886839948,-0.1010543468,-0.2240639768\\Version=EM64L-G09RevD.01\State= 1-A\HF=-438.9713543\MP2=-440.2814548\RMSD=5.739e-09\RMSF=1.069e-05\Dip ole=-2.4861317,-0.698802,-0.4156285\PG=C01 [X(C6H13N1O2)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 1 hours 9 minutes 18.7 seconds. File lengths (MBytes): RWF= 1588 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 11:37:06 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-13362/350807/Gau-7699.chk" ---------- Isoleucine ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0127162646,0.0184254055,0.0256955434 C,0,0.0235802111,0.0365773472,1.5694119059 C,0,1.4705192079,0.0293168138,2.0642310536 O,0,1.885752926,-1.1711102523,2.5058303822 H,0,1.0560536176,-1.7313634381,2.4601515009 O,0,2.2091920618,1.0033398319,2.0379012652 N,0,-0.6408739266,-1.1570798186,2.1179286572 H,0,-1.06839807,-0.9397117356,3.0180819125 H,0,-1.3955099266,-1.4621817549,1.504262293 H,0,-0.4318353211,0.9726758929,1.9165794479 C,0,0.454879008,1.3537393426,-0.5628781611 C,0,0.2139264224,1.4693141742,-2.0670025415 H,0,0.4724673757,2.4721832736,-2.4193079983 H,0,0.8180583388,0.755437583,-2.632236283 H,0,-0.8387255184,1.2893580479,-2.3085744071 H,0,-0.0773735128,2.1662062368,-0.0525099142 H,0,1.5182953209,1.4931910655,-0.3424895337 C,0,0.7608660523,-1.17221234,-0.5441227006 H,0,0.5756243482,-1.2759420958,-1.6156621421 H,0,1.838683081,-1.0379501068,-0.4021151142 H,0,0.4664707642,-2.1105775091,-0.0663457086 H,0,-1.0756223728,-0.0997331409,-0.2356419049 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.5324 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.5299 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1009 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5292 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4721 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0974 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3448 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.2227 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0022 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.02 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0194 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.5277 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0972 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.0949 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0939 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0927 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.0924 calculate D2E/DX2 analytically ! ! R20 R(18,20) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.5029 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.6896 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 105.1444 calculate D2E/DX2 analytically ! ! A4 A(11,1,18) 112.3836 calculate D2E/DX2 analytically ! ! A5 A(11,1,22) 107.275 calculate D2E/DX2 analytically ! ! A6 A(18,1,22) 108.4352 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2213 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.6299 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 108.4531 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 107.617 calculate D2E/DX2 analytically ! ! A11 A(3,2,10) 107.1191 calculate D2E/DX2 analytically ! ! A12 A(7,2,10) 112.7358 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.744 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 124.1156 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 122.1152 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.2043 calculate D2E/DX2 analytically ! ! A17 A(2,7,8) 110.1954 calculate D2E/DX2 analytically ! ! A18 A(2,7,9) 110.6408 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 106.5454 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 113.3265 calculate D2E/DX2 analytically ! ! A21 A(1,11,16) 108.5769 calculate D2E/DX2 analytically ! ! A22 A(1,11,17) 109.271 calculate D2E/DX2 analytically ! ! A23 A(12,11,16) 108.9926 calculate D2E/DX2 analytically ! ! A24 A(12,11,17) 109.9821 calculate D2E/DX2 analytically ! ! A25 A(16,11,17) 106.4512 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 110.4362 calculate D2E/DX2 analytically ! ! A27 A(11,12,14) 111.8799 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 110.8814 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 107.557 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.8688 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.0608 calculate D2E/DX2 analytically ! ! A32 A(1,18,19) 110.7013 calculate D2E/DX2 analytically ! ! A33 A(1,18,20) 110.7226 calculate D2E/DX2 analytically ! ! A34 A(1,18,21) 111.654 calculate D2E/DX2 analytically ! ! A35 A(19,18,20) 107.7982 calculate D2E/DX2 analytically ! ! A36 A(19,18,21) 107.5469 calculate D2E/DX2 analytically ! ! A37 A(20,18,21) 108.2689 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -70.808 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 170.2905 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,10) 46.1675 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 55.8597 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,7) -63.0417 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,10) 172.8353 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,3) 173.2611 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,7) 54.3596 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,10) -69.7633 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -170.2126 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,16) -48.9593 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,17) 66.7628 calculate D2E/DX2 analytically ! ! D13 D(18,1,11,12) 63.4995 calculate D2E/DX2 analytically ! ! D14 D(18,1,11,16) -175.2471 calculate D2E/DX2 analytically ! ! D15 D(18,1,11,17) -59.5251 calculate D2E/DX2 analytically ! ! D16 D(22,1,11,12) -55.5937 calculate D2E/DX2 analytically ! ! D17 D(22,1,11,16) 65.6596 calculate D2E/DX2 analytically ! ! D18 D(22,1,11,17) -178.6183 calculate D2E/DX2 analytically ! ! D19 D(2,1,18,19) 169.645 calculate D2E/DX2 analytically ! ! D20 D(2,1,18,20) -70.8612 calculate D2E/DX2 analytically ! ! D21 D(2,1,18,21) 49.8566 calculate D2E/DX2 analytically ! ! D22 D(11,1,18,19) -64.1679 calculate D2E/DX2 analytically ! ! D23 D(11,1,18,20) 55.3259 calculate D2E/DX2 analytically ! ! D24 D(11,1,18,21) 176.0436 calculate D2E/DX2 analytically ! ! D25 D(22,1,18,19) 54.2441 calculate D2E/DX2 analytically ! ! D26 D(22,1,18,20) 173.738 calculate D2E/DX2 analytically ! ! D27 D(22,1,18,21) -65.5443 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) -102.4964 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,6) 75.7049 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,4) 18.2285 calculate D2E/DX2 analytically ! ! D31 D(7,2,3,6) -163.5702 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,4) 139.7021 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,6) -42.0967 calculate D2E/DX2 analytically ! ! D34 D(1,2,7,8) -149.0478 calculate D2E/DX2 analytically ! ! D35 D(1,2,7,9) -31.4796 calculate D2E/DX2 analytically ! ! D36 D(3,2,7,8) 90.4846 calculate D2E/DX2 analytically ! ! D37 D(3,2,7,9) -151.9472 calculate D2E/DX2 analytically ! ! D38 D(10,2,7,8) -27.4153 calculate D2E/DX2 analytically ! ! D39 D(10,2,7,9) 90.1529 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,5) -5.2514 calculate D2E/DX2 analytically ! ! D41 D(6,3,4,5) 176.5068 calculate D2E/DX2 analytically ! ! D42 D(1,11,12,13) 174.4403 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,14) -65.7881 calculate D2E/DX2 analytically ! ! D44 D(1,11,12,15) 54.9277 calculate D2E/DX2 analytically ! ! D45 D(16,11,12,13) 53.4211 calculate D2E/DX2 analytically ! ! D46 D(16,11,12,14) 173.1927 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,15) -66.0915 calculate D2E/DX2 analytically ! ! D48 D(17,11,12,13) -62.9281 calculate D2E/DX2 analytically ! ! D49 D(17,11,12,14) 56.8435 calculate D2E/DX2 analytically ! ! D50 D(17,11,12,15) 177.5593 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 -0.012716 0.018425 0.025696 2 6 0 0.023580 0.036577 1.569412 3 6 0 1.470519 0.029317 2.064231 4 8 0 1.885753 -1.171110 2.505830 5 1 0 1.056054 -1.731363 2.460152 6 8 0 2.209192 1.003340 2.037901 7 7 0 -0.640874 -1.157080 2.117929 8 1 0 -1.068398 -0.939712 3.018082 9 1 0 -1.395510 -1.462182 1.504262 10 1 0 -0.431835 0.972676 1.916579 11 6 0 0.454879 1.353739 -0.562878 12 6 0 0.213926 1.469314 -2.067003 13 1 0 0.472467 2.472183 -2.419308 14 1 0 0.818058 0.755438 -2.632236 15 1 0 -0.838726 1.289358 -2.308574 16 1 0 -0.077374 2.166206 -0.052510 17 1 0 1.518295 1.493191 -0.342490 18 6 0 0.760866 -1.172212 -0.544123 19 1 0 0.575624 -1.275942 -1.615662 20 1 0 1.838683 -1.037950 -0.402115 21 1 0 0.466471 -2.110578 -0.066346 22 1 0 -1.075622 -0.099733 -0.235642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544250 0.000000 3 C 2.521058 1.529226 0.000000 4 O 3.342192 2.408957 1.344788 0.000000 5 H 3.182861 2.232719 1.851629 1.002183 0.000000 6 O 3.155298 2.435367 1.222723 2.247622 2.997770 7 N 2.480692 1.472137 2.422478 2.556268 1.823864 8 H 3.314644 2.060146 2.880095 3.007151 2.334801 9 H 2.508082 2.065028 3.279063 3.443043 2.645061 10 H 2.159096 1.097365 2.128539 3.211581 3.133865 11 C 1.532360 2.543147 3.112446 4.223652 4.360961 12 C 2.556527 3.913116 4.551891 5.538740 5.607909 13 H 3.497767 4.695057 5.202483 6.287126 6.466800 14 H 2.880621 4.336105 4.796849 5.590285 5.672145 15 H 2.783231 4.165550 5.103111 6.054352 5.954468 16 H 2.150177 2.678832 3.382730 4.640760 4.773801 17 H 2.157427 2.830418 2.817359 3.917455 4.297234 18 C 1.529948 2.543972 2.958173 3.250782 3.070089 19 H 2.171540 3.488862 4.005765 4.325983 4.129222 20 H 2.174082 2.887235 2.712465 2.911373 3.047278 21 H 2.184204 2.735348 3.182235 3.084323 2.621946 22 H 1.100921 2.117793 3.433498 4.175316 3.804413 6 7 8 9 10 6 O 0.000000 7 N 3.577247 0.000000 8 H 3.934311 1.019952 0.000000 9 H 4.399709 1.019387 1.634511 0.000000 10 H 2.643990 2.149441 2.296899 2.650888 0.000000 11 C 3.156651 3.832964 4.517031 3.953027 2.660673 12 C 4.587859 5.014208 5.771122 4.892636 4.066028 13 H 5.004041 5.915877 6.601553 5.861994 4.676131 14 H 4.879231 5.324497 6.193411 5.189252 4.722409 15 H 5.316339 5.061436 5.778821 4.734839 4.256498 16 H 3.309148 4.009061 4.478548 4.162478 2.329693 17 H 2.526569 4.211841 4.889114 4.542574 3.029412 18 C 3.673898 3.008591 4.011180 2.988297 3.475361 19 H 4.605670 3.928574 4.928229 3.695130 4.306738 20 H 3.202783 3.537374 4.489824 3.778128 3.817619 21 H 4.142634 2.628008 3.638742 2.520754 3.774308 22 H 4.144367 2.616540 3.360407 2.232904 2.489293 11 12 13 14 15 11 C 0.000000 12 C 1.527680 0.000000 13 H 2.167385 1.093942 0.000000 14 H 2.184515 1.092742 1.764083 0.000000 15 H 2.173710 1.094905 1.769340 1.770526 0.000000 16 H 1.097211 2.151440 2.449016 3.073606 2.537390 17 H 1.094930 2.162381 2.522966 2.505504 3.076131 18 C 2.544487 3.097736 4.108663 2.842415 3.425100 19 H 2.835165 2.805524 3.834701 2.284448 3.010196 20 H 2.767840 3.420242 4.272780 3.038314 4.027340 21 H 3.499739 4.108775 5.151521 3.862829 4.276761 22 H 2.135907 2.734726 3.712106 3.171909 2.506540 16 17 18 19 20 16 H 0.000000 17 H 1.755903 0.000000 18 C 3.476977 2.778260 0.000000 19 H 3.836435 3.190250 1.092370 0.000000 20 H 3.749682 2.552034 1.095391 1.767669 0.000000 21 H 4.311245 3.764271 1.093375 1.763211 1.773764 22 H 2.482845 3.045855 2.148968 2.452456 3.066128 21 22 21 H 0.000000 22 H 2.539726 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 0.762681 -0.593543 -0.151589 2 6 0 -0.620719 -0.324214 -0.782756 3 6 0 -1.341435 0.789009 -0.021287 4 8 0 -2.296961 0.343260 0.813417 5 1 0 -2.323231 -0.640997 0.626547 6 8 0 -1.067579 1.976499 -0.120902 7 7 0 -1.464734 -1.528514 -0.715756 8 1 0 -2.103511 -1.555470 -1.510450 9 1 0 -0.893854 -2.371078 -0.773469 10 1 0 -0.470539 0.031829 -1.809833 11 6 0 1.736673 0.558464 -0.420570 12 6 0 3.176953 0.237767 -0.024903 13 1 0 3.845576 1.049535 -0.326043 14 1 0 3.283098 0.106638 1.054737 15 1 0 3.520913 -0.679610 -0.513708 16 1 0 1.705587 0.799898 -1.490436 17 1 0 1.393432 1.453060 0.109294 18 6 0 0.649796 -0.925346 1.337674 19 1 0 1.603878 -1.289386 1.725584 20 1 0 0.372008 -0.035587 1.913040 21 1 0 -0.098659 -1.700621 1.522691 22 1 0 1.151063 -1.479502 -0.677197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3741496 1.1112146 0.9541522 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 496.2111432588 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-13362/350807/Gau-7699.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= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 7.74D-15 for 1434 261. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-11 for 1330 1274. Error on total polarization charges = 0.00633 SCF Done: E(RHF) = -438.971354303 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0023 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 114156665 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 = 0.5348721275D-01 E2= -0.1686431314D+00 alpha-beta T2 = 0.3040084275D+00 E2= -0.9728142341D+00 beta-beta T2 = 0.5348721275D-01 E2= -0.1686431314D+00 ANorm= 0.1187847992D+01 E2 = -0.1310100497D+01 EUMP2 = -0.44028145480005D+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= 1.85D+01 9.61D-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= 5.70D-01 1.16D-01. 66 vectors produced by pass 2 Test12= 6.52D-15 1.45D-09 XBig12= 1.64D-02 1.68D-02. 66 vectors produced by pass 3 Test12= 6.52D-15 1.45D-09 XBig12= 1.86D-04 1.41D-03. 66 vectors produced by pass 4 Test12= 6.52D-15 1.45D-09 XBig12= 1.25D-06 1.31D-04. 66 vectors produced by pass 5 Test12= 6.52D-15 1.45D-09 XBig12= 6.10D-09 7.54D-06. 40 vectors produced by pass 6 Test12= 6.52D-15 1.45D-09 XBig12= 3.06D-11 5.08D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 1.45D-09 XBig12= 1.25D-13 3.13D-08. 1 vectors produced by pass 8 Test12= 6.52D-15 1.45D-09 XBig12= 6.27D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 443 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= 32811928 LASXX= 63041265 LTotXX= 63041265 LenRXX= 127414071 LTotAB= 64372806 MaxLAS= 73846836 LenRXY= 0 NonZer= 190455336 LenScr= 289536000 LnRSAI= 73846836 LnScr1= 113098752 LExtra= 0 Total= 603895659 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 4532808 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 = 0.5348721275D-01 E2= -0.1686431314D+00 alpha-beta T2 = 0.3040084275D+00 E2= -0.9728142341D+00 beta-beta T2 = 0.5348721275D-01 E2= -0.1686431314D+00 ANorm= 0.1679870741D+01 E2 = -0.1310100497D+01 EUMP2 = -0.44028145480005D+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=4.40D-03 Max=8.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-03 Max=1.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-04 Max=7.17D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-04 Max=2.80D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.66D-05 Max=6.77D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=2.57D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.63D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.68D-06 Max=2.74D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.93D-07 Max=8.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.78D-07 Max=3.22D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.94D-08 Max=6.77D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-08 Max=2.26D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.49D-09 Max=9.98D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.63D-09 Max=2.14D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.13D-10 Max=3.99D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.24D-10 Max=1.38D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=2.52D-11 Max=2.35D-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. 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 6.25% 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 -- -20.60654 -20.55269 -15.57491 -11.38761 -11.28166 Alpha occ. eigenvalues -- -11.24327 -11.22021 -11.21801 -11.21299 -1.45001 Alpha occ. eigenvalues -- -1.35249 -1.21159 -1.09071 -0.99334 -0.94969 Alpha occ. eigenvalues -- -0.87263 -0.80481 -0.78897 -0.70768 -0.68830 Alpha occ. eigenvalues -- -0.67109 -0.64374 -0.61652 -0.61097 -0.58859 Alpha occ. eigenvalues -- -0.57343 -0.56317 -0.53636 -0.52650 -0.50525 Alpha occ. eigenvalues -- -0.48757 -0.47757 -0.46712 -0.45503 -0.44330 Alpha occ. eigenvalues -- -0.41749 Alpha virt. eigenvalues -- 0.17387 0.21288 0.24851 0.26266 0.26957 Alpha virt. eigenvalues -- 0.28913 0.29700 0.31216 0.31820 0.32556 Alpha virt. eigenvalues -- 0.32796 0.34830 0.37707 0.37838 0.38564 Alpha virt. eigenvalues -- 0.40615 0.43285 0.44943 0.46368 0.48889 Alpha virt. eigenvalues -- 0.53404 0.57315 0.70482 0.71587 0.72687 Alpha virt. eigenvalues -- 0.73565 0.75757 0.78293 0.83839 0.84540 Alpha virt. eigenvalues -- 0.86976 0.88034 0.91875 0.92926 0.94104 Alpha virt. eigenvalues -- 0.94259 0.97842 1.01813 1.03948 1.06323 Alpha virt. eigenvalues -- 1.06796 1.11065 1.11765 1.13433 1.15682 Alpha virt. eigenvalues -- 1.16280 1.17456 1.17956 1.18770 1.19979 Alpha virt. eigenvalues -- 1.20662 1.21806 1.22782 1.23390 1.25692 Alpha virt. eigenvalues -- 1.25914 1.28376 1.29283 1.34007 1.35921 Alpha virt. eigenvalues -- 1.37194 1.40405 1.43490 1.48406 1.56546 Alpha virt. eigenvalues -- 1.59301 1.64215 1.67380 1.70207 1.76364 Alpha virt. eigenvalues -- 1.81287 1.83752 1.86230 1.90599 1.99412 Alpha virt. eigenvalues -- 2.00846 2.03218 2.04498 2.08616 2.10246 Alpha virt. eigenvalues -- 2.10754 2.15329 2.18065 2.20586 2.23250 Alpha virt. eigenvalues -- 2.26436 2.28914 2.29319 2.31750 2.34661 Alpha virt. eigenvalues -- 2.35481 2.39761 2.40472 2.44978 2.50287 Alpha virt. eigenvalues -- 2.54214 2.59366 2.62856 2.65371 2.67859 Alpha virt. eigenvalues -- 2.70742 2.74025 2.74400 2.81003 2.82811 Alpha virt. eigenvalues -- 2.88712 2.91372 2.95871 2.99407 3.03441 Alpha virt. eigenvalues -- 3.12552 3.14406 3.17160 3.24397 3.36943 Alpha virt. eigenvalues -- 3.44713 4.25599 4.34974 4.54938 4.64964 Alpha virt. eigenvalues -- 4.68450 4.78026 4.85303 4.97821 5.11721 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121171 0.348774 -0.030707 -0.003149 -0.000157 0.001279 2 C 0.348774 5.185549 0.332925 -0.080682 -0.007647 -0.075155 3 C -0.030707 0.332925 4.157424 0.286130 -0.025420 0.568387 4 O -0.003149 -0.080682 0.286130 8.420843 0.230147 -0.067602 5 H -0.000157 -0.007647 -0.025420 0.230147 0.223581 0.002688 6 O 0.001279 -0.075155 0.568387 -0.067602 0.002688 8.204324 7 N -0.054219 0.205166 -0.064339 -0.032942 0.046713 0.001874 8 H 0.003879 -0.027528 0.000006 0.001000 -0.001136 -0.000012 9 H -0.003661 -0.031203 0.004084 0.000232 0.000052 -0.000052 10 H -0.034996 0.410119 -0.044751 0.002150 0.001040 0.003245 11 C 0.350182 -0.057483 -0.003320 0.000205 -0.000026 -0.001565 12 C -0.054122 0.004413 -0.000015 0.000001 0.000000 0.000171 13 H 0.004444 -0.000074 0.000002 0.000000 0.000000 0.000000 14 H -0.004335 -0.000089 0.000002 0.000000 0.000000 0.000001 15 H -0.003826 -0.000097 -0.000004 0.000000 0.000000 -0.000002 16 H -0.047154 -0.003576 -0.000499 -0.000007 -0.000002 0.000189 17 H -0.037606 -0.005126 0.003694 -0.000063 0.000002 0.004349 18 C 0.322649 -0.058263 -0.012453 0.004184 0.000104 -0.001124 19 H -0.032667 0.004744 -0.000079 0.000086 0.000014 -0.000012 20 H -0.037852 -0.005968 0.006079 -0.000897 0.000051 0.000116 21 H -0.036560 -0.004197 -0.001222 0.000314 0.000396 0.000016 22 H 0.412669 -0.050000 0.004802 -0.000132 -0.000010 -0.000115 7 8 9 10 11 12 1 C -0.054219 0.003879 -0.003661 -0.034996 0.350182 -0.054122 2 C 0.205166 -0.027528 -0.031203 0.410119 -0.057483 0.004413 3 C -0.064339 0.000006 0.004084 -0.044751 -0.003320 -0.000015 4 O -0.032942 0.001000 0.000232 0.002150 0.000205 0.000001 5 H 0.046713 -0.001136 0.000052 0.001040 -0.000026 0.000000 6 O 0.001874 -0.000012 -0.000052 0.003245 -0.001565 0.000171 7 N 7.223731 0.322122 0.326085 -0.033667 0.003614 -0.000051 8 H 0.322122 0.335702 -0.019501 -0.003728 -0.000126 0.000002 9 H 0.326085 -0.019501 0.328669 0.000476 0.000121 -0.000019 10 H -0.033667 -0.003728 0.000476 0.472164 -0.002249 0.000075 11 C 0.003614 -0.000126 0.000121 -0.002249 5.103096 0.327343 12 C -0.000051 0.000002 -0.000019 0.000075 0.327343 5.119400 13 H 0.000000 0.000000 0.000000 -0.000006 -0.036558 0.396175 14 H 0.000001 0.000000 0.000000 -0.000003 -0.034970 0.392590 15 H -0.000004 0.000000 -0.000002 0.000013 -0.039716 0.390636 16 H 0.000042 -0.000006 0.000007 0.002868 0.405875 -0.039615 17 H -0.000064 0.000000 0.000007 0.000285 0.393959 -0.036963 18 C -0.004463 0.000056 -0.000144 0.004421 -0.058370 -0.002696 19 H -0.000086 0.000003 -0.000133 -0.000043 -0.003778 -0.000080 20 H 0.000447 -0.000013 0.000041 -0.000108 -0.003181 -0.000131 21 H 0.001370 0.000044 0.000215 0.000044 0.003974 0.000005 22 H -0.003809 -0.000012 0.004414 -0.003786 -0.038545 -0.004621 13 14 15 16 17 18 1 C 0.004444 -0.004335 -0.003826 -0.047154 -0.037606 0.322649 2 C -0.000074 -0.000089 -0.000097 -0.003576 -0.005126 -0.058263 3 C 0.000002 0.000002 -0.000004 -0.000499 0.003694 -0.012453 4 O 0.000000 0.000000 0.000000 -0.000007 -0.000063 0.004184 5 H 0.000000 0.000000 0.000000 -0.000002 0.000002 0.000104 6 O 0.000000 0.000001 -0.000002 0.000189 0.004349 -0.001124 7 N 0.000000 0.000001 -0.000004 0.000042 -0.000064 -0.004463 8 H 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000056 9 H 0.000000 0.000000 -0.000002 0.000007 0.000007 -0.000144 10 H -0.000006 -0.000003 0.000013 0.002868 0.000285 0.004421 11 C -0.036558 -0.034970 -0.039716 0.405875 0.393959 -0.058370 12 C 0.396175 0.392590 0.390636 -0.039615 -0.036963 -0.002696 13 H 0.527317 -0.027128 -0.026797 -0.003575 -0.002048 -0.000021 14 H -0.027128 0.535263 -0.028549 0.003808 -0.002755 0.000395 15 H -0.026797 -0.028549 0.542228 -0.002059 0.003798 0.000089 16 H -0.003575 0.003808 -0.002059 0.542945 -0.026894 0.004548 17 H -0.002048 -0.002755 0.003798 -0.026894 0.521319 -0.003691 18 C -0.000021 0.000395 0.000089 0.004548 -0.003691 5.182359 19 H 0.000036 -0.001198 0.000292 -0.000086 0.000058 0.394634 20 H -0.000025 0.000228 0.000046 -0.000017 0.003200 0.386977 21 H 0.000001 0.000039 -0.000031 -0.000084 -0.000080 0.394871 22 H -0.000056 0.000267 0.003188 -0.001633 0.004189 -0.042761 19 20 21 22 1 C -0.032667 -0.037852 -0.036560 0.412669 2 C 0.004744 -0.005968 -0.004197 -0.050000 3 C -0.000079 0.006079 -0.001222 0.004802 4 O 0.000086 -0.000897 0.000314 -0.000132 5 H 0.000014 0.000051 0.000396 -0.000010 6 O -0.000012 0.000116 0.000016 -0.000115 7 N -0.000086 0.000447 0.001370 -0.003809 8 H 0.000003 -0.000013 0.000044 -0.000012 9 H -0.000133 0.000041 0.000215 0.004414 10 H -0.000043 -0.000108 0.000044 -0.003786 11 C -0.003778 -0.003181 0.003974 -0.038545 12 C -0.000080 -0.000131 0.000005 -0.004621 13 H 0.000036 -0.000025 0.000001 -0.000056 14 H -0.001198 0.000228 0.000039 0.000267 15 H 0.000292 0.000046 -0.000031 0.003188 16 H -0.000086 -0.000017 -0.000084 -0.001633 17 H 0.000058 0.003200 -0.000080 0.004189 18 C 0.394634 0.386977 0.394871 -0.042761 19 H 0.506679 -0.025135 -0.024346 -0.003635 20 H -0.025135 0.527670 -0.026100 0.004129 21 H -0.024346 -0.026100 0.511805 -0.001632 22 H -0.003635 0.004129 -0.001632 0.529954 Mulliken charges: 1 1 C -0.184034 2 C -0.084600 3 C 0.819273 4 O -0.759817 5 H 0.529611 6 O -0.640999 7 N -0.937522 8 H 0.389248 9 H 0.390312 10 H 0.226438 11 C -0.308482 12 C -0.492496 13 H 0.168311 14 H 0.166436 15 H 0.160795 16 H 0.164925 17 H 0.180431 18 C -0.511302 19 H 0.184735 20 H 0.170444 21 H 0.181159 22 H 0.187134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003099 2 C 0.141838 3 C 0.819273 4 O -0.230206 6 O -0.640999 7 N -0.157962 11 C 0.036873 12 C 0.003046 18 C 0.025037 APT charges: 1 1 C 0.141695 2 C 0.202744 3 C 1.232801 4 O -0.992044 5 H 0.545712 6 O -0.828976 7 N -0.663986 8 H 0.210599 9 H 0.213510 10 H -0.040382 11 C 0.098863 12 C 0.073121 13 H -0.028518 14 H -0.015893 15 H -0.025120 16 H -0.050216 17 H -0.009077 18 C 0.005149 19 H 0.003326 20 H -0.006154 21 H 0.001817 22 H -0.068971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072724 2 C 0.162362 3 C 1.232801 4 O -0.446332 6 O -0.828976 7 N -0.239877 11 C 0.039569 12 C 0.003589 18 C 0.004138 Electronic spatial extent (au): = 1371.6566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5764 Y= -6.4671 Z= -2.8390 Tot= 7.2366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3551 YY= -61.3336 ZZ= -53.5904 XY= 7.6269 XZ= 5.5137 YZ= 2.3031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5954 YY= -3.5739 ZZ= 4.1693 XY= 7.6269 XZ= 5.5137 YZ= 2.3031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.5253 YYY= -30.2457 ZZZ= -8.6337 XYY= 2.3858 XXY= -12.8080 XXZ= -12.9351 XZZ= -8.4379 YZZ= -4.6146 YYZ= -5.0124 XYZ= -1.7429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1120.3209 YYYY= -427.1273 ZZZZ= -249.0536 XXXY= 29.9132 XXXZ= 25.6704 YYYX= 27.0070 YYYZ= 22.3045 ZZZX= 12.1417 ZZZY= 9.7372 XXYY= -254.9832 XXZZ= -216.3594 YYZZ= -104.0572 XXYZ= 0.8863 YYXZ= 5.3342 ZZXY= 10.4323 N-N= 4.962111432588D+02 E-N=-2.020725750742D+03 KE= 4.379477754406D+02 Exact polarizability: 93.086 4.609 96.194 -3.094 -1.027 82.598 Approx polarizability: 60.980 2.318 68.287 -1.855 -0.549 59.218 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 --- -12.2046 -0.0013 -0.0012 -0.0010 0.2413 11.1977 Low frequencies --- 64.6473 78.0056 115.4663 Diagonal vibrational polarizability: 35.6902447 24.1487729 28.3438681 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 -- 64.6418 77.9982 115.4319 Red. masses -- 3.9945 1.9379 4.2129 Frc consts -- 0.0098 0.0069 0.0331 IR Inten -- 2.4519 1.0673 3.0299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.03 -0.01 -0.02 -0.06 0.01 -0.05 -0.06 2 6 0.01 0.02 0.02 -0.02 0.01 -0.03 -0.03 -0.07 0.04 3 6 -0.03 -0.03 0.05 0.01 0.00 0.02 0.04 0.01 0.01 4 8 -0.18 -0.07 -0.14 0.07 -0.02 0.08 -0.14 0.12 -0.15 5 1 -0.17 -0.06 -0.23 0.06 -0.02 0.06 -0.20 0.12 -0.13 6 8 0.07 -0.03 0.24 -0.01 0.00 0.01 0.23 -0.03 0.08 7 7 0.03 -0.01 -0.06 -0.03 0.01 -0.03 -0.07 -0.04 0.13 8 1 0.16 -0.07 -0.15 -0.08 0.05 0.01 0.06 -0.19 0.04 9 1 0.06 0.00 0.10 -0.05 0.01 -0.09 -0.08 -0.07 0.40 10 1 0.01 0.05 0.03 -0.04 0.02 -0.03 -0.09 -0.13 0.00 11 6 0.06 -0.06 -0.13 0.01 -0.06 -0.13 -0.07 0.03 -0.03 12 6 0.04 -0.07 -0.08 -0.05 0.05 0.17 -0.06 0.19 0.05 13 1 0.09 -0.16 -0.20 0.00 -0.04 0.01 -0.13 0.25 0.04 14 1 0.03 0.09 -0.05 -0.21 0.40 0.23 -0.09 0.25 0.06 15 1 -0.01 -0.17 0.07 0.03 -0.10 0.51 0.07 0.20 0.11 16 1 0.08 -0.22 -0.17 0.17 -0.29 -0.19 -0.05 0.02 -0.03 17 1 0.10 0.04 -0.27 -0.09 0.04 -0.37 -0.17 0.00 -0.05 18 6 -0.01 0.23 0.07 0.02 0.03 -0.05 0.09 -0.16 -0.08 19 1 -0.04 0.21 0.12 0.00 -0.07 -0.08 0.12 -0.16 -0.15 20 1 0.06 0.33 -0.04 0.15 0.08 -0.06 0.08 -0.21 -0.01 21 1 -0.07 0.31 0.18 -0.06 0.12 0.01 0.13 -0.20 -0.10 22 1 -0.04 -0.05 0.14 -0.05 -0.06 -0.04 0.03 0.01 -0.14 4 5 6 A A A Frequencies -- 171.3249 224.7395 235.5638 Red. masses -- 3.9901 1.4812 1.5298 Frc consts -- 0.0690 0.0441 0.0500 IR Inten -- 8.0819 2.2509 0.4329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.04 0.00 0.05 -0.08 0.02 -0.08 0.04 2 6 -0.01 -0.07 -0.07 -0.03 0.00 -0.03 0.03 0.00 0.04 3 6 0.11 -0.05 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 4 8 0.17 -0.02 0.07 0.02 -0.01 0.02 -0.04 0.01 -0.02 5 1 0.06 -0.01 0.02 0.01 -0.01 -0.01 -0.03 0.01 0.00 6 8 0.23 -0.08 0.04 0.01 -0.01 0.01 -0.05 0.01 -0.02 7 7 -0.06 -0.03 -0.11 0.03 -0.04 0.07 -0.04 0.04 -0.05 8 1 -0.08 0.03 -0.10 0.09 -0.21 0.03 -0.09 0.18 -0.01 9 1 -0.09 -0.05 -0.16 0.08 -0.02 0.27 -0.10 0.01 -0.19 10 1 0.04 -0.06 -0.06 -0.11 -0.04 -0.06 0.08 0.03 0.06 11 6 -0.12 0.01 0.02 0.02 0.04 -0.01 0.01 -0.08 -0.03 12 6 -0.08 0.13 -0.05 -0.02 -0.06 0.06 0.04 0.08 -0.02 13 1 -0.20 0.29 0.12 0.01 0.04 0.42 -0.11 0.32 0.29 14 1 -0.06 -0.09 -0.08 -0.16 -0.42 0.03 -0.02 -0.24 -0.05 15 1 0.06 0.29 -0.25 0.04 0.10 -0.20 0.27 0.30 -0.28 16 1 -0.17 0.03 0.02 0.08 0.12 0.01 0.01 -0.16 -0.05 17 1 -0.15 -0.02 0.04 0.03 0.02 0.04 -0.04 -0.06 -0.10 18 6 -0.19 0.12 0.07 -0.02 0.06 -0.08 0.06 -0.02 0.06 19 1 -0.21 0.23 0.21 -0.12 -0.23 -0.12 -0.01 -0.28 -0.01 20 1 -0.31 0.16 -0.06 0.28 0.15 -0.07 0.36 0.07 0.07 21 1 -0.16 0.09 0.07 -0.25 0.30 -0.03 -0.15 0.20 0.14 22 1 0.01 -0.07 0.15 0.00 0.06 -0.08 -0.03 -0.11 0.06 7 8 9 A A A Frequencies -- 270.0410 298.7000 320.9328 Red. masses -- 1.3143 1.2758 2.1550 Frc consts -- 0.0565 0.0671 0.1308 IR Inten -- 0.3560 51.3858 2.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.00 -0.03 0.02 0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 0.01 0.00 0.03 0.02 0.00 3 6 -0.01 0.01 0.01 0.01 0.03 0.00 0.01 0.02 0.00 4 8 -0.01 0.00 0.00 0.06 -0.03 0.01 0.00 0.00 -0.02 5 1 0.02 -0.01 0.02 -0.02 0.00 -0.21 0.08 -0.01 0.07 6 8 -0.04 0.02 0.02 -0.04 0.05 0.00 -0.02 0.03 0.03 7 7 0.00 0.01 0.06 -0.03 0.04 -0.03 0.11 -0.02 0.10 8 1 -0.05 0.00 0.09 0.41 -0.30 -0.37 -0.10 0.02 0.26 9 1 -0.01 0.01 0.03 -0.02 0.00 0.70 0.15 0.02 -0.16 10 1 -0.04 0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 11 6 0.06 -0.05 -0.06 0.00 -0.04 0.00 0.03 -0.03 -0.02 12 6 0.05 0.01 0.03 0.02 0.03 -0.02 0.07 0.07 -0.06 13 1 -0.01 0.17 0.30 -0.03 0.05 -0.08 0.02 0.04 -0.26 14 1 -0.05 -0.23 0.01 0.05 0.08 -0.02 0.14 0.26 -0.04 15 1 0.22 0.17 -0.14 0.05 0.03 0.01 0.07 0.00 0.08 16 1 0.12 -0.13 -0.08 -0.02 -0.08 -0.01 0.00 -0.10 -0.04 17 1 0.03 -0.01 -0.14 -0.01 -0.02 -0.04 0.03 0.00 -0.08 18 6 -0.06 0.01 -0.04 -0.04 -0.04 0.02 -0.22 -0.08 -0.03 19 1 0.03 0.41 0.13 -0.05 -0.06 0.03 -0.37 -0.40 0.05 20 1 -0.51 -0.09 -0.11 -0.03 -0.04 0.02 -0.02 -0.05 0.01 21 1 0.23 -0.29 -0.13 -0.05 -0.02 0.02 -0.47 0.13 -0.19 22 1 -0.01 -0.04 -0.01 -0.02 -0.04 0.02 -0.01 -0.02 0.01 10 11 12 A A A Frequencies -- 359.8621 370.7081 452.6764 Red. masses -- 3.0540 3.6102 2.6823 Frc consts -- 0.2330 0.2923 0.3238 IR Inten -- 17.2005 2.3738 0.6233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.03 -0.02 0.07 -0.03 -0.17 -0.10 2 6 -0.02 0.01 0.06 0.08 0.04 0.00 -0.02 -0.02 -0.06 3 6 -0.04 0.00 0.06 0.07 0.08 -0.04 0.01 0.06 -0.01 4 8 -0.08 0.17 0.13 0.09 -0.07 -0.12 0.01 0.08 0.00 5 1 -0.24 0.19 0.25 0.26 -0.08 -0.12 0.00 0.08 0.11 6 8 0.03 -0.03 -0.04 -0.03 0.12 0.07 -0.06 0.09 0.08 7 7 0.19 -0.11 -0.15 0.15 0.03 0.07 0.09 -0.09 -0.02 8 1 0.37 -0.23 -0.29 0.00 0.01 0.20 0.01 -0.17 0.05 9 1 0.39 0.02 -0.08 0.19 0.06 -0.05 0.20 -0.01 -0.09 10 1 0.00 0.15 0.11 0.16 -0.03 -0.02 -0.03 -0.02 -0.07 11 6 -0.02 -0.01 -0.08 -0.16 -0.02 -0.09 -0.06 -0.14 0.12 12 6 -0.05 -0.02 -0.01 -0.24 -0.07 -0.02 0.00 0.02 0.01 13 1 -0.03 0.02 0.12 -0.16 -0.07 0.18 -0.16 0.09 -0.14 14 1 -0.14 -0.12 -0.02 -0.37 -0.24 -0.03 0.16 0.14 0.01 15 1 -0.01 0.03 -0.07 -0.25 -0.02 -0.11 0.09 0.03 0.05 16 1 0.00 -0.18 -0.12 -0.16 -0.19 -0.13 -0.10 0.16 0.19 17 1 0.00 0.08 -0.23 -0.18 0.05 -0.22 -0.14 -0.31 0.35 18 6 -0.02 -0.06 0.02 0.05 -0.06 0.08 0.04 0.08 -0.06 19 1 -0.01 -0.05 0.02 0.10 0.00 0.01 0.10 0.24 -0.05 20 1 -0.08 -0.12 0.10 -0.01 -0.12 0.14 0.08 0.24 -0.29 21 1 0.01 -0.11 -0.07 0.13 -0.14 0.06 0.08 0.12 0.23 22 1 -0.05 0.04 0.02 -0.02 -0.02 0.08 -0.07 -0.18 -0.09 13 14 15 A A A Frequencies -- 498.3178 550.2220 679.7559 Red. masses -- 3.3703 4.3890 5.5918 Frc consts -- 0.4931 0.7829 1.5223 IR Inten -- 6.7018 4.3836 12.8726 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 -0.09 -0.14 -0.01 -0.03 -0.05 0.02 -0.02 2 6 0.17 -0.03 0.14 -0.06 0.21 0.02 -0.13 -0.01 0.25 3 6 0.12 -0.06 0.17 -0.07 -0.02 0.07 0.11 0.18 0.23 4 8 -0.07 0.02 0.01 -0.07 -0.15 0.03 0.01 -0.16 -0.08 5 1 -0.08 0.02 0.01 0.14 -0.16 -0.10 0.29 -0.16 -0.32 6 8 -0.05 -0.05 -0.07 0.16 -0.10 -0.17 0.08 0.21 -0.13 7 7 0.01 0.11 0.00 0.15 0.19 0.06 -0.09 -0.25 -0.06 8 1 0.15 0.23 -0.11 0.07 0.01 0.14 0.05 -0.06 -0.18 9 1 -0.14 0.00 0.10 0.23 0.25 0.15 0.13 -0.09 -0.39 10 1 0.06 0.12 0.17 -0.11 0.34 0.06 -0.29 0.08 0.26 11 6 -0.06 0.04 -0.02 -0.05 -0.15 0.06 0.02 0.02 -0.01 12 6 -0.12 -0.02 -0.01 0.00 0.01 0.00 0.04 0.00 0.01 13 1 0.01 -0.12 0.00 -0.20 0.14 -0.08 0.03 0.01 0.02 14 1 -0.19 -0.01 0.00 0.12 0.08 0.00 0.02 0.01 0.01 15 1 -0.22 -0.08 0.04 0.15 0.07 0.00 0.06 0.00 0.02 16 1 -0.11 0.19 0.02 -0.05 -0.07 0.08 0.02 0.06 0.00 17 1 -0.16 -0.10 0.13 -0.05 -0.17 0.10 0.07 0.02 0.03 18 6 -0.05 0.05 -0.10 0.01 0.02 -0.03 -0.02 0.02 -0.04 19 1 -0.19 0.07 0.25 0.11 0.13 -0.19 -0.03 0.02 0.00 20 1 -0.16 0.18 -0.35 0.07 0.05 -0.04 -0.03 0.02 -0.06 21 1 -0.17 0.15 -0.14 0.10 -0.02 0.16 -0.03 0.03 -0.05 22 1 0.22 -0.09 -0.10 -0.31 -0.04 -0.10 -0.08 0.04 -0.07 16 17 18 A A A Frequencies -- 767.1235 804.7023 831.9527 Red. masses -- 3.4644 1.4922 2.2156 Frc consts -- 1.2012 0.5693 0.9035 IR Inten -- 11.6886 16.3725 14.1867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.11 0.01 0.04 0.00 0.02 -0.02 0.09 0.05 2 6 0.00 -0.01 0.00 0.04 -0.02 0.04 0.04 0.00 0.18 3 6 0.26 -0.13 0.14 -0.08 0.04 -0.06 -0.06 -0.02 -0.12 4 8 0.06 0.09 -0.12 -0.01 -0.02 0.04 0.08 0.02 -0.02 5 1 -0.06 0.07 0.11 -0.02 -0.01 -0.06 -0.18 0.05 -0.08 6 8 -0.12 -0.08 0.01 0.03 0.02 0.00 -0.01 -0.04 0.04 7 7 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.04 8 1 0.04 0.00 -0.03 0.04 0.08 -0.04 0.29 0.25 -0.23 9 1 0.01 0.02 0.02 -0.05 -0.04 -0.04 0.04 0.04 -0.21 10 1 -0.11 0.11 0.02 0.11 -0.08 0.03 0.17 -0.13 0.16 11 6 -0.03 -0.03 0.08 -0.03 -0.01 0.10 -0.01 -0.09 -0.01 12 6 0.01 -0.01 0.03 -0.03 0.01 0.03 -0.03 -0.03 -0.02 13 1 -0.16 0.07 -0.14 -0.09 -0.02 -0.19 -0.21 0.14 0.03 14 1 0.34 -0.05 -0.01 0.40 -0.15 -0.03 -0.16 0.15 0.02 15 1 -0.02 0.07 -0.15 -0.28 0.06 -0.25 0.30 0.01 0.14 16 1 0.17 -0.35 0.00 0.23 -0.48 -0.01 -0.17 0.14 0.05 17 1 0.01 0.18 -0.25 -0.19 0.20 -0.36 0.16 -0.16 0.22 18 6 -0.03 0.04 -0.07 0.01 0.02 -0.09 0.01 0.06 -0.12 19 1 0.12 0.05 -0.44 -0.02 0.03 -0.01 -0.02 -0.04 -0.13 20 1 0.11 -0.07 0.17 0.00 0.07 -0.18 -0.05 -0.05 0.01 21 1 0.11 -0.07 0.04 -0.03 0.06 -0.09 0.00 0.02 -0.33 22 1 -0.07 0.11 0.07 0.10 0.08 -0.06 -0.16 0.05 0.03 19 20 21 A A A Frequencies -- 885.9490 925.3034 944.4134 Red. masses -- 2.0849 1.1000 2.0682 Frc consts -- 0.9642 0.5549 1.0869 IR Inten -- 3.3852 162.6216 8.5133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.04 0.02 0.01 0.01 0.15 0.05 -0.02 2 6 -0.10 0.08 0.11 -0.01 0.00 0.03 -0.08 0.11 -0.08 3 6 -0.02 -0.05 -0.07 -0.02 0.00 -0.02 0.03 -0.02 0.02 4 8 0.10 0.03 -0.07 -0.02 0.01 -0.04 0.02 0.01 -0.02 5 1 -0.04 0.03 0.07 0.67 -0.14 0.69 -0.10 0.02 -0.04 6 8 -0.02 -0.07 0.03 0.01 -0.01 0.01 -0.01 -0.03 -0.01 7 7 -0.02 0.01 0.04 -0.02 0.01 -0.04 -0.07 -0.04 0.03 8 1 0.22 0.01 -0.17 0.02 -0.08 -0.06 0.02 -0.19 -0.05 9 1 0.29 0.24 -0.20 -0.02 0.00 0.17 0.24 0.18 -0.15 10 1 -0.11 0.12 0.12 0.02 0.04 0.05 -0.23 0.17 -0.08 11 6 0.01 0.08 -0.02 0.00 -0.01 0.00 0.03 -0.08 0.04 12 6 0.05 0.03 0.01 -0.01 -0.01 0.00 -0.11 -0.02 0.00 13 1 0.27 -0.14 0.04 -0.05 0.02 -0.01 -0.37 0.13 -0.16 14 1 0.05 -0.12 0.00 0.00 0.02 0.00 0.09 0.07 -0.01 15 1 -0.21 -0.03 -0.06 0.03 0.01 0.00 0.02 0.06 -0.06 16 1 0.06 0.00 -0.04 -0.01 -0.01 0.01 0.14 -0.06 0.04 17 1 -0.15 0.07 -0.10 0.02 0.00 0.01 0.05 -0.08 0.03 18 6 0.00 -0.07 0.05 0.01 0.01 -0.02 0.08 0.01 0.07 19 1 -0.02 0.10 0.26 -0.03 -0.03 0.04 -0.13 -0.15 0.43 20 1 0.00 0.16 -0.29 -0.01 0.00 -0.01 -0.15 -0.06 0.07 21 1 -0.06 0.05 0.33 -0.01 0.01 -0.07 -0.09 0.07 -0.35 22 1 -0.15 0.00 -0.29 0.00 0.01 0.00 0.13 0.05 -0.03 22 23 24 A A A Frequencies -- 987.4682 1006.6806 1042.2684 Red. masses -- 1.4783 1.2830 1.6367 Frc consts -- 0.8493 0.7661 1.0476 IR Inten -- 196.3765 46.8380 0.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.02 -0.03 0.02 -0.04 0.01 -0.13 2 6 0.07 0.02 -0.08 -0.05 0.02 0.02 0.02 -0.06 0.06 3 6 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.01 -0.02 4 8 -0.06 -0.03 0.03 0.03 0.01 -0.02 0.01 0.00 0.00 5 1 0.05 -0.05 0.20 -0.01 0.01 -0.05 0.04 0.00 0.01 6 8 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 7 7 -0.08 -0.01 0.09 0.02 0.01 -0.02 0.04 0.02 -0.01 8 1 0.47 0.09 -0.38 -0.12 -0.09 0.10 0.09 0.21 -0.05 9 1 0.29 0.24 -0.36 0.00 0.00 0.08 -0.15 -0.11 0.03 10 1 0.00 -0.15 -0.15 -0.05 0.09 0.05 -0.08 -0.08 0.04 11 6 0.00 0.00 -0.01 -0.04 -0.02 -0.02 0.06 0.01 -0.07 12 6 0.01 0.02 0.00 0.06 0.05 0.03 -0.06 -0.01 0.06 13 1 0.12 -0.06 0.02 0.31 -0.17 0.02 -0.29 0.07 -0.24 14 1 0.00 -0.05 0.00 0.09 -0.16 0.00 0.36 -0.02 0.01 15 1 -0.11 -0.01 -0.02 -0.27 -0.03 -0.07 -0.11 0.10 -0.18 16 1 0.00 0.04 0.00 -0.03 0.08 0.00 0.48 0.35 0.00 17 1 -0.11 -0.06 0.01 -0.37 -0.19 0.04 -0.06 -0.12 0.08 18 6 -0.04 0.02 0.01 0.03 0.08 -0.02 -0.03 0.01 0.10 19 1 0.06 0.00 -0.26 -0.04 -0.16 -0.07 0.00 -0.05 -0.03 20 1 0.06 -0.07 0.19 -0.08 -0.16 0.28 -0.01 -0.10 0.28 21 1 0.08 -0.08 0.04 0.03 -0.03 -0.45 0.03 -0.07 0.05 22 1 0.05 -0.12 0.18 -0.14 -0.25 0.27 -0.15 -0.11 -0.02 25 26 27 A A A Frequencies -- 1080.1732 1131.1686 1134.7343 Red. masses -- 2.3351 2.6639 1.6970 Frc consts -- 1.6052 2.0083 1.2874 IR Inten -- 5.3292 5.3485 9.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.04 -0.05 0.09 -0.03 -0.12 0.00 0.07 2 6 0.03 0.09 0.03 0.21 0.19 -0.03 -0.03 -0.03 -0.03 3 6 -0.05 0.00 0.00 -0.01 -0.01 0.01 0.10 -0.01 0.00 4 8 0.03 0.02 -0.02 -0.01 0.02 0.01 -0.05 -0.03 0.03 5 1 0.02 0.02 -0.07 0.05 0.00 0.00 -0.09 -0.02 0.10 6 8 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.02 -0.01 7 7 -0.03 -0.07 -0.01 -0.08 -0.16 0.02 0.00 0.03 0.00 8 1 -0.16 -0.11 0.09 -0.11 -0.06 0.03 -0.02 -0.10 0.02 9 1 -0.08 -0.11 0.07 -0.27 -0.31 0.08 0.12 0.11 0.00 10 1 -0.03 0.26 0.08 0.40 0.27 0.02 0.45 -0.27 -0.03 11 6 0.21 -0.03 0.06 -0.07 -0.04 -0.05 0.10 -0.01 -0.01 12 6 -0.15 0.09 -0.07 0.05 0.01 0.03 -0.05 0.06 0.00 13 1 0.06 -0.05 0.03 0.09 -0.05 -0.02 0.05 -0.04 -0.04 14 1 -0.34 -0.01 -0.06 0.14 -0.07 0.02 -0.05 -0.05 -0.02 15 1 -0.36 0.00 -0.05 -0.05 0.00 -0.03 -0.25 0.02 -0.07 16 1 0.18 -0.04 0.06 -0.06 0.10 -0.02 0.22 0.13 0.02 17 1 0.19 -0.05 0.07 -0.25 -0.15 0.03 0.15 -0.03 0.07 18 6 -0.08 0.01 -0.04 0.02 -0.03 0.04 0.08 -0.02 -0.04 19 1 0.12 0.11 -0.43 -0.02 0.03 0.18 -0.07 -0.03 0.30 20 1 0.15 0.01 0.06 -0.04 0.03 -0.08 -0.12 0.05 -0.24 21 1 0.12 -0.11 0.25 -0.06 0.05 0.04 -0.10 0.12 -0.19 22 1 -0.05 -0.17 0.16 -0.37 0.11 -0.30 -0.43 -0.07 -0.05 28 29 30 A A A Frequencies -- 1155.4253 1235.8984 1240.5543 Red. masses -- 1.5840 2.0712 1.8632 Frc consts -- 1.2459 1.8640 1.6894 IR Inten -- 10.1225 13.6240 5.9382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.07 0.12 0.14 0.02 0.01 0.06 0.14 2 6 -0.02 -0.05 -0.02 -0.05 -0.03 0.06 -0.02 -0.01 -0.08 3 6 0.00 0.00 0.02 0.10 -0.02 -0.08 -0.07 0.01 0.09 4 8 0.00 0.00 -0.01 -0.04 -0.04 0.03 0.03 0.04 -0.03 5 1 0.06 -0.01 0.02 -0.21 -0.02 0.14 0.21 0.01 -0.14 6 8 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 7 7 0.05 0.01 0.01 -0.02 0.03 -0.04 0.02 -0.01 0.02 8 1 0.21 0.37 -0.13 -0.21 -0.22 0.13 0.18 0.22 -0.12 9 1 -0.27 -0.21 0.00 0.18 0.17 0.07 -0.14 -0.11 -0.06 10 1 -0.34 -0.16 -0.11 0.08 -0.11 0.05 -0.28 -0.05 -0.13 11 6 0.03 -0.11 0.08 -0.01 -0.11 -0.07 0.01 -0.02 -0.10 12 6 0.00 0.08 -0.05 0.00 0.03 0.05 -0.01 0.01 0.07 13 1 0.29 -0.11 0.12 0.06 -0.07 -0.08 -0.05 -0.03 -0.13 14 1 -0.29 -0.08 -0.04 0.15 -0.12 0.02 0.27 -0.08 0.03 15 1 -0.24 -0.06 0.05 -0.20 0.03 -0.10 -0.13 0.07 -0.13 16 1 -0.13 -0.22 0.06 -0.19 0.10 -0.02 -0.12 0.22 -0.04 17 1 -0.07 -0.11 0.00 -0.21 -0.32 0.15 0.01 -0.15 0.13 18 6 0.02 0.00 0.05 -0.08 -0.04 0.00 0.01 -0.08 -0.07 19 1 -0.03 -0.02 0.18 0.08 0.17 -0.19 0.03 0.13 0.09 20 1 -0.05 -0.01 0.04 0.15 0.06 -0.04 0.06 0.15 -0.40 21 1 -0.02 0.03 0.00 0.03 -0.06 0.33 -0.07 0.06 0.16 22 1 -0.11 0.15 -0.23 0.12 0.26 -0.18 0.03 -0.08 0.38 31 32 33 A A A Frequencies -- 1289.6643 1316.8489 1339.8468 Red. masses -- 1.6974 1.4072 1.2696 Frc consts -- 1.6634 1.4377 1.3429 IR Inten -- 9.1719 3.6844 4.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 -0.11 0.00 -0.03 -0.03 0.08 -0.01 2 6 0.02 -0.05 0.00 0.07 -0.06 0.01 0.02 -0.05 0.00 3 6 -0.12 0.03 0.14 -0.01 0.00 -0.05 -0.01 0.00 -0.01 4 8 0.05 0.05 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.30 0.04 -0.29 -0.07 0.00 0.04 -0.03 0.00 0.01 6 8 0.00 -0.06 -0.01 0.01 0.02 0.01 0.00 0.01 0.00 7 7 -0.03 0.03 -0.01 -0.02 0.01 0.02 -0.01 0.01 0.00 8 1 -0.10 -0.22 0.05 -0.02 -0.09 0.01 -0.03 -0.08 0.02 9 1 0.28 0.24 -0.10 0.08 0.08 -0.01 0.08 0.08 -0.01 10 1 0.48 -0.35 -0.03 -0.16 0.57 0.18 -0.02 0.22 0.09 11 6 0.00 -0.05 0.00 -0.02 -0.06 -0.03 0.00 0.00 0.04 12 6 0.00 0.03 -0.01 0.00 0.06 0.03 0.02 -0.03 -0.07 13 1 0.09 -0.04 0.01 0.14 -0.08 -0.04 0.01 0.05 0.11 14 1 -0.05 -0.05 -0.01 0.06 -0.12 0.00 -0.23 0.09 -0.04 15 1 -0.08 -0.01 0.01 -0.18 0.02 -0.04 0.15 -0.07 0.12 16 1 0.09 0.03 0.01 -0.01 0.06 0.00 0.50 0.09 0.05 17 1 0.00 -0.07 0.03 0.42 0.04 0.08 -0.55 -0.14 -0.08 18 6 -0.01 0.02 0.02 0.04 0.00 0.01 0.01 -0.05 -0.01 19 1 -0.01 -0.02 0.00 -0.02 -0.06 0.09 0.01 0.07 0.10 20 1 0.00 -0.04 0.11 -0.09 -0.01 -0.05 0.01 0.05 -0.16 21 1 0.02 -0.02 0.02 -0.05 0.06 -0.08 -0.06 0.05 0.11 22 1 0.28 0.22 -0.17 0.47 0.15 0.13 0.07 -0.09 0.36 34 35 36 A A A Frequencies -- 1379.3524 1397.3567 1420.7724 Red. masses -- 1.4106 1.4486 1.3328 Frc consts -- 1.5813 1.6666 1.5852 IR Inten -- 16.3807 11.6791 64.7467 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.01 -0.01 -0.01 -0.01 -0.05 0.13 2 6 -0.14 0.02 -0.06 0.01 0.13 0.06 0.05 -0.03 -0.02 3 6 0.01 -0.01 0.02 0.03 0.00 -0.02 0.02 0.00 -0.02 4 8 0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 0.02 0.02 5 1 -0.12 -0.01 0.13 -0.07 -0.01 0.08 0.23 0.02 -0.21 6 8 0.00 0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.01 7 7 0.03 -0.02 0.04 0.01 -0.02 -0.04 -0.01 0.01 0.00 8 1 0.21 0.30 -0.11 -0.09 0.01 0.05 -0.01 -0.06 0.00 9 1 -0.24 -0.21 0.02 -0.05 -0.05 0.09 0.06 0.06 -0.04 10 1 0.53 0.26 0.12 -0.21 -0.56 -0.20 -0.42 0.08 -0.04 11 6 -0.04 -0.03 -0.02 -0.10 -0.05 0.00 -0.01 0.00 -0.02 12 6 0.00 0.01 -0.02 0.01 0.03 -0.02 -0.01 0.00 -0.02 13 1 0.07 -0.03 0.02 0.16 -0.06 0.06 0.06 -0.03 0.05 14 1 -0.02 -0.02 -0.02 -0.01 -0.08 -0.03 0.02 0.02 -0.02 15 1 0.04 -0.01 0.04 0.02 -0.03 0.10 0.09 0.00 0.04 16 1 0.34 0.14 0.01 0.47 0.15 0.03 0.34 0.12 0.00 17 1 0.00 -0.04 0.03 0.30 0.10 0.02 -0.13 -0.09 0.04 18 6 -0.02 0.02 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.02 19 1 0.00 0.00 -0.08 0.03 0.03 -0.02 0.06 -0.02 -0.22 20 1 0.05 0.00 0.06 0.01 0.04 -0.09 -0.02 0.08 -0.07 21 1 0.05 -0.04 0.00 -0.03 0.01 -0.03 0.00 -0.03 -0.23 22 1 0.29 0.21 -0.17 0.28 -0.01 0.22 -0.10 0.30 -0.53 37 38 39 A A A Frequencies -- 1436.7994 1455.0852 1464.9341 Red. masses -- 1.4979 1.4871 1.2759 Frc consts -- 1.8219 1.8550 1.6133 IR Inten -- 30.0669 376.4803 53.3054 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 -0.03 0.00 -0.01 0.00 0.01 -0.01 0.02 2 6 -0.01 -0.08 -0.02 -0.05 0.03 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 0.09 0.00 -0.09 -0.03 0.00 0.03 4 8 -0.01 0.01 0.01 -0.06 0.03 0.06 0.02 -0.01 -0.02 5 1 0.17 0.02 -0.17 0.53 0.05 -0.50 -0.16 -0.01 0.15 6 8 0.00 0.00 0.00 -0.02 -0.04 0.02 0.01 0.01 -0.01 7 7 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 8 1 0.03 -0.06 -0.02 0.03 0.11 -0.02 -0.01 -0.03 0.00 9 1 0.06 0.06 -0.07 0.00 -0.02 -0.01 -0.01 0.00 0.00 10 1 0.11 0.23 0.10 0.05 0.05 0.05 -0.06 -0.02 -0.03 11 6 -0.13 -0.03 0.02 -0.01 0.00 0.00 -0.03 0.00 -0.01 12 6 0.01 0.03 -0.01 0.05 -0.01 0.01 0.13 -0.02 0.03 13 1 0.10 -0.02 0.06 -0.14 0.10 -0.10 -0.39 0.31 -0.18 14 1 0.04 -0.08 -0.02 -0.20 0.01 0.03 -0.51 0.07 0.09 15 1 -0.03 -0.04 0.09 -0.17 -0.03 -0.08 -0.49 -0.11 -0.22 16 1 0.22 0.04 0.02 0.04 -0.01 -0.01 0.10 0.05 0.00 17 1 0.47 0.22 -0.01 0.00 -0.02 0.03 0.05 0.03 0.00 18 6 -0.03 -0.02 0.02 0.01 0.02 -0.07 -0.01 0.00 0.02 19 1 0.05 0.09 -0.07 -0.14 -0.06 0.25 0.03 -0.02 -0.10 20 1 0.13 0.09 -0.08 -0.02 -0.17 0.22 0.02 0.08 -0.09 21 1 0.02 -0.07 -0.03 0.07 0.03 0.31 0.02 -0.05 -0.10 22 1 -0.56 -0.29 0.05 0.13 0.01 0.08 -0.03 0.03 -0.07 40 41 42 A A A Frequencies -- 1470.0325 1539.0140 1550.1651 Red. masses -- 1.3597 1.0646 1.0456 Frc consts -- 1.7312 1.4857 1.4804 IR Inten -- 149.8514 0.2677 9.5690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.01 -0.01 0.01 -0.02 0.01 -0.01 2 6 -0.05 0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.25 0.02 -0.22 0.00 0.00 -0.01 0.00 0.00 -0.01 6 8 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.08 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.20 0.00 0.05 -0.03 0.00 0.00 -0.01 0.00 0.00 11 6 0.04 0.00 0.01 0.03 -0.05 0.02 -0.01 0.01 0.01 12 6 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.04 13 1 -0.03 0.02 0.02 -0.13 0.09 -0.09 0.17 -0.27 -0.30 14 1 -0.01 0.05 0.01 0.03 -0.33 -0.05 -0.25 0.10 0.06 15 1 -0.03 0.01 -0.04 0.01 -0.14 0.28 0.25 0.27 -0.30 16 1 -0.20 -0.02 0.01 -0.19 0.48 0.13 0.05 -0.09 -0.01 17 1 -0.09 0.00 -0.06 -0.10 0.22 -0.48 -0.01 -0.04 0.08 18 6 0.00 -0.03 0.12 -0.02 0.01 -0.01 -0.04 0.01 0.00 19 1 0.21 0.02 -0.39 -0.10 -0.08 0.14 -0.12 0.00 0.24 20 1 -0.05 0.29 -0.42 0.21 0.10 -0.04 0.42 0.18 -0.06 21 1 -0.12 -0.03 -0.45 0.20 -0.21 -0.06 0.26 -0.32 -0.18 22 1 0.18 -0.04 0.18 0.03 0.02 -0.01 0.01 0.00 0.04 43 44 45 A A A Frequencies -- 1553.4487 1561.3328 1568.7194 Red. masses -- 1.0520 1.0729 1.0477 Frc consts -- 1.4957 1.5410 1.5191 IR Inten -- 11.0691 16.0046 3.7147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 9 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 11 6 0.01 0.01 -0.01 0.00 0.06 -0.02 0.01 0.02 0.00 12 6 0.00 -0.01 -0.03 0.00 0.03 -0.02 0.01 0.03 0.02 13 1 -0.06 0.20 0.39 -0.17 0.14 -0.08 -0.09 -0.07 -0.41 14 1 0.25 0.18 -0.02 0.08 -0.40 -0.07 -0.21 -0.43 -0.02 15 1 -0.25 -0.15 0.08 0.00 -0.19 0.38 0.19 0.00 0.17 16 1 -0.01 -0.09 -0.04 0.09 -0.39 -0.12 0.00 -0.07 -0.02 17 1 0.01 -0.06 0.10 -0.01 -0.20 0.38 -0.02 -0.02 0.05 18 6 -0.03 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.04 0.00 19 1 0.03 0.40 0.27 -0.11 -0.26 0.02 0.18 0.46 0.00 20 1 0.49 0.03 0.18 0.02 0.14 -0.17 0.11 -0.12 0.21 21 1 -0.03 -0.07 -0.28 0.23 -0.21 0.01 -0.32 0.25 -0.16 22 1 0.07 0.03 -0.01 0.01 -0.01 0.05 0.00 0.00 -0.03 46 47 48 A A A Frequencies -- 1702.0823 1837.9580 3064.6361 Red. masses -- 1.0854 8.6233 1.0844 Frc consts -- 1.8527 17.1631 6.0004 IR Inten -- 76.8595 391.1703 32.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.07 -0.04 2 6 0.01 -0.01 -0.02 0.01 -0.07 -0.02 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 0.13 0.67 -0.03 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.07 -0.02 0.00 0.00 0.00 5 1 -0.03 0.00 0.01 -0.41 0.05 0.39 0.00 0.01 0.00 6 8 0.00 0.00 0.00 -0.08 -0.39 0.02 0.00 0.00 0.00 7 7 -0.03 -0.06 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.16 0.68 0.09 0.00 0.03 0.01 0.00 0.00 0.00 9 1 0.46 0.26 0.46 -0.01 -0.01 0.06 0.00 0.00 0.00 10 1 0.00 0.04 -0.01 -0.05 0.16 0.02 0.01 0.02 -0.06 11 6 0.00 0.00 0.00 0.00 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 -0.01 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 -0.02 17 1 0.01 0.01 0.00 -0.06 0.00 -0.01 0.03 -0.06 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 20 1 0.02 0.00 0.00 0.01 0.01 -0.01 0.02 -0.05 -0.03 21 1 0.00 0.00 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.00 22 1 -0.03 -0.01 -0.02 -0.07 0.00 -0.05 -0.35 0.80 0.47 49 50 51 A A A Frequencies -- 3097.8826 3102.5021 3105.3392 Red. masses -- 1.0651 1.0366 1.0387 Frc consts -- 6.0226 5.8790 5.9014 IR Inten -- 24.3934 28.8467 24.0625 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 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.07 -0.21 0.01 0.02 -0.06 -0.02 -0.05 0.15 11 6 -0.01 0.05 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.04 0.01 0.00 -0.02 0.01 0.00 13 1 0.03 0.05 -0.02 0.29 0.37 -0.14 0.16 0.20 -0.08 14 1 0.00 0.00 -0.03 0.03 -0.05 0.45 0.01 -0.03 0.22 15 1 0.00 -0.01 0.00 0.17 -0.48 -0.26 0.09 -0.27 -0.14 16 1 0.02 -0.17 0.83 0.00 0.00 0.00 0.00 0.01 -0.02 17 1 0.14 -0.37 -0.24 -0.01 0.02 0.01 0.00 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.04 19 1 0.03 -0.01 0.01 -0.21 0.08 -0.08 0.36 -0.13 0.13 20 1 -0.01 0.04 0.02 0.08 -0.26 -0.16 -0.15 0.50 0.31 21 1 -0.02 -0.02 0.00 0.17 0.18 -0.03 -0.32 -0.33 0.07 22 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 52 53 54 A A A Frequencies -- 3107.3138 3159.1812 3187.2584 Red. masses -- 1.0832 1.1007 1.1028 Frc consts -- 6.1621 6.4724 6.6007 IR Inten -- 28.7094 15.2122 45.6836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 -0.29 0.89 0.00 -0.01 0.02 0.00 0.00 0.00 11 6 0.00 0.01 -0.01 0.02 -0.05 -0.07 0.00 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.02 0.02 0.02 0.09 0.01 13 1 0.00 0.01 0.00 -0.06 -0.07 0.03 -0.44 -0.53 0.21 14 1 0.00 0.00 -0.01 -0.01 0.03 -0.17 0.00 0.02 -0.05 15 1 0.00 0.01 0.01 0.05 -0.14 -0.08 0.21 -0.55 -0.30 16 1 0.00 -0.04 0.19 0.01 -0.11 0.44 0.00 0.01 -0.06 17 1 0.04 -0.11 -0.07 -0.26 0.69 0.41 0.06 -0.16 -0.09 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.07 0.03 -0.03 0.03 -0.01 0.01 0.01 0.00 0.00 20 1 0.03 -0.10 -0.06 0.01 -0.03 -0.01 0.00 -0.01 -0.01 21 1 0.07 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.04 0.02 -0.02 0.06 0.03 0.00 -0.01 -0.01 55 56 57 A A A Frequencies -- 3191.3529 3198.3939 3207.6746 Red. masses -- 1.1019 1.1033 1.1016 Frc consts -- 6.6123 6.6498 6.6782 IR Inten -- 29.3165 44.0816 27.5446 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 12 6 -0.01 0.00 0.02 0.02 0.01 -0.07 -0.01 0.00 0.04 13 1 0.06 0.08 -0.03 -0.20 -0.25 0.08 0.10 0.13 -0.04 14 1 -0.02 0.02 -0.17 0.06 -0.08 0.70 -0.04 0.05 -0.42 15 1 0.02 -0.06 -0.03 -0.08 0.22 0.11 0.05 -0.13 -0.06 16 1 0.00 0.01 -0.04 0.00 -0.02 0.10 0.00 0.01 -0.05 17 1 0.02 -0.05 -0.03 -0.04 0.09 0.05 0.02 -0.04 -0.02 18 6 -0.01 0.09 0.01 0.05 0.02 0.01 0.08 0.00 0.01 19 1 0.33 -0.11 0.13 -0.28 0.11 -0.11 -0.64 0.24 -0.25 20 1 0.18 -0.56 -0.36 0.03 -0.06 -0.04 -0.02 0.11 0.07 21 1 -0.40 -0.40 0.09 -0.29 -0.30 0.07 -0.30 -0.32 0.07 22 1 0.02 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.01 0.01 58 59 60 A A A Frequencies -- 3269.7102 3522.9914 3615.7216 Red. masses -- 1.0648 1.0513 1.0937 Frc consts -- 6.7073 7.6881 8.4246 IR Inten -- 498.8225 8.6682 23.3085 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 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.11 0.99 0.10 0.00 -0.04 -0.01 0.00 -0.01 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.01 -0.04 -0.04 0.06 -0.04 0.04 8 1 0.01 0.00 0.02 0.47 0.00 0.55 -0.42 -0.02 -0.53 9 1 -0.02 0.02 0.01 -0.39 0.56 0.00 -0.41 0.60 0.04 10 1 -0.01 -0.01 0.01 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 0.00 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 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 760.163221 1624.115828 1891.460491 X 0.999376 0.033381 0.011587 Y -0.033232 0.999365 -0.012850 Z -0.012009 0.012457 0.999850 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11394 0.05333 0.04579 Rotational constants (GHZ): 2.37415 1.11121 0.95415 Zero-point vibrational energy 520244.6 (Joules/Mol) 124.34144 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.01 112.22 166.08 246.50 323.35 (Kelvin) 338.92 388.53 429.76 461.75 517.76 533.37 651.30 716.97 791.65 978.02 1103.72 1157.79 1196.99 1274.68 1331.30 1358.80 1420.74 1448.39 1499.59 1554.13 1627.50 1632.63 1662.40 1778.18 1784.88 1855.54 1894.65 1927.74 1984.58 2010.48 2044.17 2067.23 2093.54 2107.71 2115.05 2214.30 2230.34 2235.06 2246.41 2257.03 2448.91 2644.41 4409.32 4457.16 4463.80 4467.88 4470.73 4545.35 4585.75 4591.64 4601.77 4615.12 4704.38 5068.79 5202.21 Zero-point correction= 0.198151 (Hartree/Particle) Thermal correction to Energy= 0.208383 Thermal correction to Enthalpy= 0.209327 Thermal correction to Gibbs Free Energy= 0.162747 Sum of electronic and zero-point Energies= -440.083304 Sum of electronic and thermal Energies= -440.073072 Sum of electronic and thermal Enthalpies= -440.072128 Sum of electronic and thermal Free Energies= -440.118708 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.762 37.375 98.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.525 Rotational 0.889 2.981 29.236 Vibrational 128.985 31.413 28.274 Vibration 1 0.597 1.971 4.310 Vibration 2 0.599 1.964 3.941 Vibration 3 0.608 1.937 3.175 Vibration 4 0.626 1.878 2.421 Vibration 5 0.649 1.803 1.921 Vibration 6 0.655 1.786 1.836 Vibration 7 0.674 1.728 1.596 Vibration 8 0.692 1.676 1.424 Vibration 9 0.706 1.633 1.305 Vibration 10 0.734 1.555 1.123 Vibration 11 0.743 1.532 1.077 Vibration 12 0.811 1.355 0.788 Vibration 13 0.854 1.254 0.662 Vibration 14 0.906 1.139 0.544 Q Log10(Q) Ln(Q) Total Bot 0.138549D-74 -74.858395 -172.367825 Total V=0 0.192488D+17 16.284404 37.496226 Vib (Bot) 0.429304D-88 -88.367235 -203.473078 Vib (Bot) 1 0.319278D+01 0.504169 1.160892 Vib (Bot) 2 0.264117D+01 0.421797 0.971222 Vib (Bot) 3 0.177221D+01 0.248516 0.572229 Vib (Bot) 4 0.117577D+01 0.070322 0.161923 Vib (Bot) 5 0.878382D+00 -0.056316 -0.129673 Vib (Bot) 6 0.834059D+00 -0.078803 -0.181451 Vib (Bot) 7 0.715660D+00 -0.145293 -0.334550 Vib (Bot) 8 0.637147D+00 -0.195761 -0.450756 Vib (Bot) 9 0.585411D+00 -0.232539 -0.535441 Vib (Bot) 10 0.509383D+00 -0.292956 -0.674556 Vib (Bot) 11 0.490874D+00 -0.309030 -0.711568 Vib (Bot) 12 0.378006D+00 -0.422502 -0.972846 Vib (Bot) 13 0.330308D+00 -0.481081 -1.107730 Vib (Bot) 14 0.285156D+00 -0.544917 -1.254719 Vib (V=0) 0.596437D+03 2.775565 6.390974 Vib (V=0) 1 0.373169D+01 0.571906 1.316862 Vib (V=0) 2 0.318808D+01 0.503529 1.159419 Vib (V=0) 3 0.234140D+01 0.369475 0.850747 Vib (V=0) 4 0.177767D+01 0.249850 0.575302 Vib (V=0) 5 0.151072D+01 0.179184 0.412586 Vib (V=0) 6 0.147245D+01 0.168040 0.386926 Vib (V=0) 7 0.137302D+01 0.137678 0.317015 Vib (V=0) 8 0.130991D+01 0.117242 0.269959 Vib (V=0) 9 0.126987D+01 0.103761 0.238918 Vib (V=0) 10 0.121377D+01 0.084137 0.193733 Vib (V=0) 11 0.120068D+01 0.079429 0.182891 Vib (V=0) 12 0.112681D+01 0.051850 0.119389 Vib (V=0) 13 0.109925D+01 0.041097 0.094630 Vib (V=0) 14 0.107560D+01 0.031650 0.072878 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589974D+08 7.770833 17.893003 Rotational 0.547025D+06 5.738007 13.212249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012913 0.000004322 -0.000007687 2 6 -0.000004928 0.000035357 0.000001241 3 6 0.000028569 0.000008061 0.000009626 4 8 -0.000011678 0.000007790 -0.000007088 5 1 -0.000002741 -0.000043978 0.000016321 6 8 -0.000005092 0.000014133 -0.000001778 7 7 -0.000020642 0.000002125 0.000012369 8 1 -0.000004241 -0.000002100 -0.000007739 9 1 -0.000004148 -0.000000048 0.000008381 10 1 -0.000002066 -0.000008736 0.000003980 11 6 -0.000003044 0.000001282 0.000000621 12 6 0.000004809 -0.000001389 0.000002519 13 1 0.000003830 -0.000000051 0.000000991 14 1 0.000002401 -0.000001602 0.000001297 15 1 0.000003753 0.000000957 -0.000000656 16 1 0.000000940 0.000000431 0.000001112 17 1 0.000007183 0.000001665 0.000001359 18 6 -0.000007981 -0.000021140 -0.000026174 19 1 0.000005358 0.000000512 0.000003325 20 1 -0.000008251 0.000000088 -0.000003149 21 1 0.000002987 0.000002358 -0.000004419 22 1 0.000002071 -0.000000038 -0.000004453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043978 RMS 0.000010690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075288 RMS 0.000011964 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 --- 0.00159 0.00203 0.00256 0.00378 0.00554 Eigenvalues --- 0.00975 0.03684 0.03697 0.03909 0.04164 Eigenvalues --- 0.04329 0.04666 0.04758 0.04878 0.04956 Eigenvalues --- 0.05006 0.05183 0.05431 0.05646 0.06277 Eigenvalues --- 0.07419 0.07689 0.11280 0.12949 0.13080 Eigenvalues --- 0.14072 0.14945 0.15034 0.15445 0.16702 Eigenvalues --- 0.16991 0.18232 0.19005 0.19469 0.20426 Eigenvalues --- 0.22519 0.23242 0.24179 0.26044 0.30594 Eigenvalues --- 0.30986 0.32223 0.33097 0.34061 0.34145 Eigenvalues --- 0.34628 0.35214 0.35230 0.35432 0.35464 Eigenvalues --- 0.35632 0.35832 0.35977 0.36358 0.37206 Eigenvalues --- 0.45192 0.45764 0.47615 0.51757 0.85791 Angle between quadratic step and forces= 75.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035041 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91821 0.00004 0.00000 0.00008 0.00008 2.91829 R2 2.89574 0.00000 0.00000 0.00000 0.00000 2.89574 R3 2.89118 0.00002 0.00000 0.00005 0.00005 2.89123 R4 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 R5 2.88982 0.00002 0.00000 0.00001 0.00001 2.88983 R6 2.78194 0.00002 0.00000 0.00005 0.00005 2.78198 R7 2.07372 -0.00001 0.00000 -0.00002 -0.00002 2.07370 R8 2.54128 0.00003 0.00000 0.00003 0.00003 2.54131 R9 2.31061 0.00001 0.00000 0.00000 0.00000 2.31061 R10 1.89385 0.00002 0.00000 -0.00003 -0.00003 1.89382 R11 1.92743 -0.00001 0.00000 -0.00001 -0.00001 1.92742 R12 1.92636 0.00000 0.00000 0.00000 0.00000 1.92636 R13 2.88690 0.00000 0.00000 -0.00001 -0.00001 2.88688 R14 2.07343 0.00000 0.00000 0.00000 0.00000 2.07343 R15 2.06912 0.00001 0.00000 0.00002 0.00002 2.06913 R16 2.06725 0.00000 0.00000 0.00000 0.00000 2.06725 R17 2.06498 0.00000 0.00000 0.00000 0.00000 2.06498 R18 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 R19 2.06428 0.00000 0.00000 -0.00002 -0.00002 2.06426 R20 2.06999 -0.00001 0.00000 -0.00001 -0.00001 2.06998 R21 2.06618 -0.00001 0.00000 -0.00002 -0.00002 2.06616 A1 1.94609 -0.00002 0.00000 -0.00009 -0.00009 1.94601 A2 1.94935 0.00003 0.00000 0.00020 0.00020 1.94955 A3 1.83512 0.00000 0.00000 -0.00002 -0.00002 1.83509 A4 1.96146 -0.00001 0.00000 0.00002 0.00002 1.96148 A5 1.87230 0.00001 0.00000 -0.00003 -0.00003 1.87227 A6 1.89255 -0.00001 0.00000 -0.00008 -0.00008 1.89247 A7 1.92372 0.00000 0.00000 0.00002 0.00002 1.92375 A8 1.93086 0.00001 0.00000 0.00006 0.00006 1.93091 A9 1.89286 0.00000 0.00000 -0.00002 -0.00002 1.89285 A10 1.87827 0.00000 0.00000 0.00002 0.00002 1.87829 A11 1.86958 0.00000 0.00000 -0.00002 -0.00002 1.86956 A12 1.96761 -0.00001 0.00000 -0.00006 -0.00006 1.96755 A13 1.98521 0.00003 0.00000 0.00006 0.00006 1.98526 A14 2.16623 -0.00003 0.00000 -0.00005 -0.00005 2.16617 A15 2.13131 0.00000 0.00000 0.00000 0.00000 2.13131 A16 1.80125 0.00008 0.00000 0.00031 0.00031 1.80156 A17 1.92327 0.00000 0.00000 -0.00004 -0.00004 1.92324 A18 1.93105 0.00001 0.00000 0.00001 0.00001 1.93105 A19 1.85957 -0.00001 0.00000 -0.00008 -0.00008 1.85949 A20 1.97792 -0.00001 0.00000 -0.00001 -0.00001 1.97792 A21 1.89502 0.00000 0.00000 -0.00003 -0.00003 1.89500 A22 1.90714 0.00000 0.00000 0.00003 0.00003 1.90717 A23 1.90228 0.00000 0.00000 0.00002 0.00002 1.90230 A24 1.91955 0.00000 0.00000 -0.00002 -0.00002 1.91953 A25 1.85792 0.00000 0.00000 0.00000 0.00000 1.85792 A26 1.92748 0.00000 0.00000 0.00000 0.00000 1.92748 A27 1.95267 0.00000 0.00000 -0.00001 -0.00001 1.95266 A28 1.93525 0.00000 0.00000 0.00001 0.00001 1.93525 A29 1.87722 0.00000 0.00000 0.00001 0.00001 1.87723 A30 1.88267 0.00000 0.00000 0.00000 0.00000 1.88267 A31 1.88602 0.00000 0.00000 0.00000 0.00000 1.88601 A32 1.93210 0.00000 0.00000 -0.00001 -0.00001 1.93209 A33 1.93247 0.00000 0.00000 -0.00002 -0.00002 1.93246 A34 1.94873 0.00001 0.00000 0.00003 0.00003 1.94876 A35 1.88143 0.00000 0.00000 -0.00003 -0.00003 1.88140 A36 1.87705 0.00000 0.00000 0.00003 0.00003 1.87708 A37 1.88965 0.00000 0.00000 0.00000 0.00000 1.88965 D1 -1.23583 0.00000 0.00000 0.00010 0.00010 -1.23574 D2 2.97213 -0.00001 0.00000 0.00002 0.00002 2.97215 D3 0.80578 0.00000 0.00000 0.00007 0.00007 0.80585 D4 0.97494 0.00000 0.00000 0.00020 0.00020 0.97514 D5 -1.10029 -0.00001 0.00000 0.00013 0.00013 -1.10016 D6 3.01655 0.00000 0.00000 0.00018 0.00018 3.01672 D7 3.02398 0.00001 0.00000 0.00019 0.00019 3.02416 D8 0.94875 0.00000 0.00000 0.00011 0.00011 0.94886 D9 -1.21760 0.00000 0.00000 0.00016 0.00016 -1.21744 D10 -2.97077 0.00001 0.00000 -0.00030 -0.00030 -2.97107 D11 -0.85450 0.00001 0.00000 -0.00030 -0.00030 -0.85480 D12 1.16523 0.00001 0.00000 -0.00030 -0.00030 1.16493 D13 1.10828 -0.00001 0.00000 -0.00051 -0.00051 1.10777 D14 -3.05864 -0.00001 0.00000 -0.00050 -0.00050 -3.05914 D15 -1.03891 -0.00001 0.00000 -0.00050 -0.00050 -1.03941 D16 -0.97029 0.00000 0.00000 -0.00039 -0.00039 -0.97069 D17 1.14598 0.00000 0.00000 -0.00039 -0.00039 1.14559 D18 -3.11748 0.00000 0.00000 -0.00039 -0.00039 -3.11787 D19 2.96086 0.00001 0.00000 -0.00012 -0.00012 2.96074 D20 -1.23676 0.00000 0.00000 -0.00018 -0.00018 -1.23694 D21 0.87016 0.00000 0.00000 -0.00017 -0.00017 0.86999 D22 -1.11994 0.00000 0.00000 -0.00007 -0.00007 -1.12001 D23 0.96562 0.00000 0.00000 -0.00013 -0.00013 0.96549 D24 3.07254 0.00000 0.00000 -0.00012 -0.00012 3.07242 D25 0.94674 0.00000 0.00000 -0.00015 -0.00015 0.94659 D26 3.03230 -0.00001 0.00000 -0.00021 -0.00021 3.03209 D27 -1.14396 0.00000 0.00000 -0.00020 -0.00020 -1.14416 D28 -1.78890 -0.00001 0.00000 0.00027 0.00027 -1.78863 D29 1.32130 0.00000 0.00000 0.00028 0.00028 1.32158 D30 0.31815 0.00001 0.00000 0.00037 0.00037 0.31852 D31 -2.85484 0.00001 0.00000 0.00038 0.00038 -2.85446 D32 2.43826 0.00000 0.00000 0.00030 0.00030 2.43856 D33 -0.73473 0.00000 0.00000 0.00031 0.00031 -0.73442 D34 -2.60138 0.00000 0.00000 -0.00034 -0.00034 -2.60172 D35 -0.54942 0.00000 0.00000 -0.00046 -0.00046 -0.54988 D36 1.57925 0.00000 0.00000 -0.00042 -0.00042 1.57884 D37 -2.65198 0.00000 0.00000 -0.00053 -0.00053 -2.65251 D38 -0.47849 0.00000 0.00000 -0.00037 -0.00037 -0.47885 D39 1.57346 0.00000 0.00000 -0.00048 -0.00048 1.57298 D40 -0.09165 0.00000 0.00000 -0.00017 -0.00017 -0.09182 D41 3.08062 0.00000 0.00000 -0.00018 -0.00018 3.08045 D42 3.04456 0.00000 0.00000 -0.00019 -0.00019 3.04437 D43 -1.14822 0.00000 0.00000 -0.00018 -0.00018 -1.14840 D44 0.95867 0.00000 0.00000 -0.00019 -0.00019 0.95848 D45 0.93237 0.00000 0.00000 -0.00016 -0.00016 0.93221 D46 3.02278 0.00000 0.00000 -0.00016 -0.00016 3.02263 D47 -1.15351 0.00000 0.00000 -0.00017 -0.00017 -1.15368 D48 -1.09830 0.00000 0.00000 -0.00016 -0.00016 -1.09846 D49 0.99211 0.00000 0.00000 -0.00016 -0.00016 0.99195 D50 3.09899 0.00000 0.00000 -0.00017 -0.00017 3.09883 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001342 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-3.101602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 -DE/DX = 0.0 ! ! R2 R(1,11) 1.5324 -DE/DX = 0.0 ! ! R3 R(1,18) 1.5299 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5292 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4721 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3448 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2227 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0022 -DE/DX = 0.0 ! ! R11 R(7,8) 1.02 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0194 -DE/DX = 0.0 ! ! R13 R(11,12) 1.5277 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0972 -DE/DX = 0.0 ! ! R15 R(11,17) 1.0949 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0927 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(18,19) 1.0924 -DE/DX = 0.0 ! ! R20 R(18,20) 1.0954 -DE/DX = 0.0 ! ! R21 R(18,21) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.5029 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.6896 -DE/DX = 0.0 ! ! A3 A(2,1,22) 105.1444 -DE/DX = 0.0 ! ! A4 A(11,1,18) 112.3836 -DE/DX = 0.0 ! ! A5 A(11,1,22) 107.275 -DE/DX = 0.0 ! ! A6 A(18,1,22) 108.4352 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2213 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.6299 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.4531 -DE/DX = 0.0 ! ! A10 A(3,2,7) 107.617 -DE/DX = 0.0 ! ! A11 A(3,2,10) 107.1191 -DE/DX = 0.0 ! ! A12 A(7,2,10) 112.7358 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.744 -DE/DX = 0.0 ! ! A14 A(2,3,6) 124.1156 -DE/DX = 0.0 ! ! A15 A(4,3,6) 122.1152 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.2043 -DE/DX = 0.0001 ! ! A17 A(2,7,8) 110.1954 -DE/DX = 0.0 ! ! A18 A(2,7,9) 110.6408 -DE/DX = 0.0 ! ! A19 A(8,7,9) 106.5454 -DE/DX = 0.0 ! ! A20 A(1,11,12) 113.3265 -DE/DX = 0.0 ! ! A21 A(1,11,16) 108.5769 -DE/DX = 0.0 ! ! A22 A(1,11,17) 109.271 -DE/DX = 0.0 ! ! A23 A(12,11,16) 108.9926 -DE/DX = 0.0 ! ! A24 A(12,11,17) 109.9821 -DE/DX = 0.0 ! ! A25 A(16,11,17) 106.4512 -DE/DX = 0.0 ! ! A26 A(11,12,13) 110.4362 -DE/DX = 0.0 ! ! A27 A(11,12,14) 111.8799 -DE/DX = 0.0 ! ! A28 A(11,12,15) 110.8814 -DE/DX = 0.0 ! ! A29 A(13,12,14) 107.557 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.8688 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.0608 -DE/DX = 0.0 ! ! A32 A(1,18,19) 110.7013 -DE/DX = 0.0 ! ! A33 A(1,18,20) 110.7226 -DE/DX = 0.0 ! ! A34 A(1,18,21) 111.654 -DE/DX = 0.0 ! ! A35 A(19,18,20) 107.7982 -DE/DX = 0.0 ! ! A36 A(19,18,21) 107.5469 -DE/DX = 0.0 ! ! A37 A(20,18,21) 108.2689 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -70.808 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 170.2905 -DE/DX = 0.0 ! ! D3 D(11,1,2,10) 46.1675 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 55.8597 -DE/DX = 0.0 ! ! D5 D(18,1,2,7) -63.0417 -DE/DX = 0.0 ! ! D6 D(18,1,2,10) 172.8353 -DE/DX = 0.0 ! ! D7 D(22,1,2,3) 173.2611 -DE/DX = 0.0 ! ! D8 D(22,1,2,7) 54.3596 -DE/DX = 0.0 ! ! D9 D(22,1,2,10) -69.7633 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -170.2126 -DE/DX = 0.0 ! ! D11 D(2,1,11,16) -48.9593 -DE/DX = 0.0 ! ! D12 D(2,1,11,17) 66.7628 -DE/DX = 0.0 ! ! D13 D(18,1,11,12) 63.4995 -DE/DX = 0.0 ! ! D14 D(18,1,11,16) -175.2471 -DE/DX = 0.0 ! ! D15 D(18,1,11,17) -59.5251 -DE/DX = 0.0 ! ! D16 D(22,1,11,12) -55.5937 -DE/DX = 0.0 ! ! D17 D(22,1,11,16) 65.6596 -DE/DX = 0.0 ! ! D18 D(22,1,11,17) -178.6183 -DE/DX = 0.0 ! ! D19 D(2,1,18,19) 169.645 -DE/DX = 0.0 ! ! D20 D(2,1,18,20) -70.8612 -DE/DX = 0.0 ! ! D21 D(2,1,18,21) 49.8566 -DE/DX = 0.0 ! ! D22 D(11,1,18,19) -64.1679 -DE/DX = 0.0 ! ! D23 D(11,1,18,20) 55.3259 -DE/DX = 0.0 ! ! D24 D(11,1,18,21) 176.0436 -DE/DX = 0.0 ! ! D25 D(22,1,18,19) 54.2441 -DE/DX = 0.0 ! ! D26 D(22,1,18,20) 173.738 -DE/DX = 0.0 ! ! D27 D(22,1,18,21) -65.5443 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -102.4964 -DE/DX = 0.0 ! ! D29 D(1,2,3,6) 75.7049 -DE/DX = 0.0 ! ! D30 D(7,2,3,4) 18.2285 -DE/DX = 0.0 ! ! D31 D(7,2,3,6) -163.5702 -DE/DX = 0.0 ! ! D32 D(10,2,3,4) 139.7021 -DE/DX = 0.0 ! ! D33 D(10,2,3,6) -42.0967 -DE/DX = 0.0 ! ! D34 D(1,2,7,8) -149.0478 -DE/DX = 0.0 ! ! D35 D(1,2,7,9) -31.4796 -DE/DX = 0.0 ! ! D36 D(3,2,7,8) 90.4846 -DE/DX = 0.0 ! ! D37 D(3,2,7,9) -151.9472 -DE/DX = 0.0 ! ! D38 D(10,2,7,8) -27.4153 -DE/DX = 0.0 ! ! D39 D(10,2,7,9) 90.1529 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -5.2514 -DE/DX = 0.0 ! ! D41 D(6,3,4,5) 176.5068 -DE/DX = 0.0 ! ! D42 D(1,11,12,13) 174.4403 -DE/DX = 0.0 ! ! D43 D(1,11,12,14) -65.7881 -DE/DX = 0.0 ! ! D44 D(1,11,12,15) 54.9277 -DE/DX = 0.0 ! ! D45 D(16,11,12,13) 53.4211 -DE/DX = 0.0 ! ! D46 D(16,11,12,14) 173.1927 -DE/DX = 0.0 ! ! D47 D(16,11,12,15) -66.0915 -DE/DX = 0.0 ! ! D48 D(17,11,12,13) -62.9281 -DE/DX = 0.0 ! ! D49 D(17,11,12,14) 56.8435 -DE/DX = 0.0 ! ! 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 2 hours 21 minutes 46.8 seconds. File lengths (MBytes): RWF= 4978 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 11:52:58 2019.