Gaussian 09 GINC-KIMIK2124 CBGUSER 000033064 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:16,4,14,15,5,6,12,13,7,8,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1059.inp" -scrdir="/scratch/" chk=000033064.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 3 7 8 9 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 27 11 12 13 14 28 15 29 16 30 16 31 32 1.222 1.3505 1.4675 1.4662 1.2867 1.5233 1.5233 1.0968 1.0955 1.5283 1.0974 1.0958 1.5281 1.0959 1.0974 1.0966 1.0977 1.0976 1.097 1.4914 1.104 1.4788 1.3828 1.3826 1.3948 1.0848 1.3949 1.0861 1.3948 1.0862 1.395 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 7 2 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 2 2 2 5 5 23 2 2 2 6 6 25 3 3 10 1 1 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 27 27 9 11 11 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 116.0132 114.7597 112.2048 112.3372 110.1877 109.6296 110.0958 109.6179 110.0861 107.1717 111.4306 109.4412 109.7131 109.4864 109.7191 106.9439 111.3625 109.7312 109.4437 109.7329 109.5126 106.9547 112.0629 110.0258 109.9006 107.9779 109.8949 106.8245 112.1025 110.0122 109.5651 109.9037 108.1903 106.9135 118.0687 126.3 115.6309 116.6402 123.2469 120.1113 119.1039 119.1295 121.7666 119.12 122.8847 117.9949 119.1143 121.9085 118.9772 120.0011 120.0267 119.9722 120.0061 120.0133 119.9805 119.9918 120.0039 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 27 27 1 1 9 9 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 9 9 5 23 24 5 23 24 6 25 26 6 25 26 10 27 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 1 11 1 11 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -90.0017 136.5128 169.7258 49.5805 -67.7792 -55.6415 -175.7868 66.8535 -169.0323 68.3545 -48.9058 55.7387 -66.8744 175.8652 179.821 0.0739 -53.0786 68.1577 -174.7924 67.6474 -171.1163 -54.0663 -174.69 -53.4536 63.5963 53.1131 174.8115 -68.1136 -67.62 54.0784 171.1534 174.7302 -63.5714 53.5035 54.6004 175.9317 -67.8978 -66.6096 54.7217 170.8922 176.3107 -62.3581 53.8125 -54.7481 67.9266 -175.6719 -176.4455 -53.7708 62.6307 66.4384 -170.887 -54.4854 90.2918 -90.1468 -89.9343 89.6271 179.5372 -0.4933 0.0059 179.9755 179.99 -0.2448 0.0213 179.7865 -179.9808 0.0082 -0.0121 179.9769 -0.0192 179.9373 -179.7959 0.1607 0.0007 -179.9924 -179.9885 0.0184 0.0084 179.9957 -179.9482 0.0391 0.001 -179.9864 179.9941 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 185 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7333 LenP2D= 24141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.18D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00188 0.00491 0.00561 0.00650 0.00686 0.01852 0.01920 0.02142 0.02152 0.02159 0.02166 0.02198 0.02239 0.02260 0.02305 0.02352 0.02716 0.02914 0.03729 0.04055 0.04400 0.04563 0.04949 0.05045 0.05487 0.05589 0.05868 0.06088 0.06904 0.07906 0.08012 0.08248 0.08491 0.09150 0.09287 0.09817 0.12029 0.12404 0.15103 0.15886 0.15996 0.16001 0.16007 0.16075 0.16502 0.16616 0.21464 0.21731 0.21998 0.22027 0.23412 0.24131 0.25048 0.26281 0.28210 0.28615 0.29190 0.29393 0.31071 0.32302 0.33162 0.33453 0.33913 0.33951 0.33973 0.34004 0.34052 0.34070 0.34146 0.34167 0.34301 0.34836 0.35151 0.35255 0.35267 0.35296 0.35332 0.35779 0.39711 0.42389 0.43097 0.46466 0.46565 0.48245 0.48604 0.60388 0.66380 0.80931 0.90104 RFO step: Lambda=-9.95137247D-08. 1 2 3 0.00212150 0.00000274 0.00000000 0.00000124 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.42412 2.56888 2.80583 2.79930 2.51322 2.91858 2.92033 2.09687 2.08916 2.92118 2.09216 2.09046 2.91135 2.09004 2.09239 2.08527 2.10382 2.10426 2.08203 2.79417 2.08266 2.85125 2.68738 2.69014 2.66922 2.06302 2.66125 2.06948 2.67210 2.07150 2.67581 2.07083 2.07156 2.17420 1.99550 2.05288 2.13240 1.91518 1.91639 1.92252 1.91292 1.92983 1.86646 1.95552 1.90650 1.93602 1.89864 1.89221 1.87276 1.92867 1.93533 1.91301 1.89857 1.91097 1.87642 1.93887 1.89980 1.91267 1.90571 1.92877 1.87672 1.94949 1.90688 1.86334 1.90768 1.95552 1.87891 2.16369 2.16866 1.95027 2.02277 2.08249 2.17791 2.17666 2.03261 2.07369 2.09813 2.07959 2.10545 2.10907 2.05565 2.11845 2.10320 2.08826 2.09173 2.09428 2.09357 2.09534 2.08799 2.09771 2.09748 -0.10646 -2.87061 2.68964 0.59072 -1.45726 -0.84066 -2.93959 1.29562 -2.61716 1.55325 -0.47392 0.87401 -1.23877 3.01724 -3.11768 0.06335 -0.98471 1.12035 -3.10202 1.11890 -3.05922 -0.99841 -3.11323 -1.00817 1.05264 0.99889 3.10556 -1.10867 -1.10682 0.99985 3.06880 3.12305 -1.05347 1.01548 0.88103 2.97644 -1.24590 -1.22858 0.86683 2.92767 3.02338 -1.16439 0.89645 -0.92883 1.18348 -3.01857 -3.05728 -0.94498 1.13616 1.17995 -2.99093 -0.90979 -3.04980 0.08644 0.05670 -3.09025 -2.98849 0.13002 0.15863 -3.00605 3.11686 -0.02950 -0.00114 3.13568 -3.12392 0.01160 -0.00399 3.13153 0.00481 -3.13638 -3.13193 0.01006 0.00545 -3.13835 -3.12985 0.00954 -0.00337 3.14099 3.13782 -0.00100 -0.00174 3.13708 -3.14113 -0.00231 0.00005 -0.00005 0.00004 0.00006 -0.00007 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00008 -0.00006 -0.00002 -0.00004 -0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 0.00010 0.00030 -0.00019 -0.00006 0.00005 0.00003 -0.00007 -0.00009 0.00002 -0.00002 -0.00014 -0.00002 -0.00003 -0.00004 0.00006 -0.00002 0.00000 -0.00009 0.00008 -0.00003 0.00005 0.00005 -0.00010 -0.00002 -0.00006 -0.00001 -0.00006 -0.00001 -0.00004 0.00000 -0.00001 -0.00041 -0.00033 -0.00006 -0.00028 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0.00015 0.00006 -0.00005 -0.00002 0.00007 -0.00003 0.00004 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00005 -0.00006 0.00007 -0.00025 0.00021 0.00000 0.00003 -0.00004 -0.00017 -0.00011 0.00011 0.00017 0.00004 0.00043 -0.00030 -0.00012 -0.00015 0.00004 0.00011 0.00010 -0.00003 -0.00006 0.00000 -0.00029 0.00029 0.00003 -0.00016 0.00013 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00122 0.00166 0.00263 0.00236 0.00242 -0.00034 -0.00061 -0.00055 -0.00238 -0.00237 -0.00227 0.00029 0.00030 0.00040 -0.00002 -0.00016 -0.00023 -0.00031 -0.00029 -0.00050 -0.00058 -0.00056 -0.00041 -0.00049 -0.00048 0.00016 0.00015 0.00021 0.00035 0.00033 0.00040 0.00029 0.00027 0.00034 0.00038 0.00057 0.00074 0.00046 0.00064 0.00081 0.00046 0.00065 0.00082 -0.00023 -0.00040 -0.00018 -0.00023 -0.00040 -0.00018 -0.00029 -0.00046 -0.00023 -0.00078 -0.00096 -0.00066 -0.00083 -0.00205 -0.00162 -0.00187 -0.00144 0.00022 -0.00001 -0.00022 -0.00045 -0.00027 -0.00021 0.00014 0.00020 0.00017 0.00010 0.00041 0.00034 0.00000 -0.00007 -0.00006 -0.00013 -0.00003 -0.00017 0.00004 -0.00010 -0.00006 0.00009 0.00002 0.00016 2.42419 2.56897 2.80606 2.79966 2.51305 2.91855 2.92041 2.09690 2.08911 2.92109 2.09217 2.09046 2.91125 2.09003 2.09236 2.08524 2.10388 2.10424 2.08203 2.79408 2.08274 2.85122 2.68746 2.69022 2.66914 2.06304 2.66119 2.06949 2.67208 2.07151 2.67578 2.07083 2.07155 2.17386 1.99516 2.05261 2.13212 1.91512 1.91636 1.92257 1.91275 1.92998 1.86652 1.95547 1.90647 1.93609 1.89862 1.89225 1.87275 1.92862 1.93536 1.91299 1.89856 1.91096 1.87647 1.93882 1.89987 1.91242 1.90592 1.92877 1.87675 1.94945 1.90670 1.86323 1.90779 1.95568 1.87895 2.16412 2.16835 1.95015 2.02262 2.08253 2.17802 2.17676 2.03259 2.07362 2.09813 2.07930 2.10574 2.10909 2.05549 2.11859 2.10324 2.08823 2.09172 2.09429 2.09354 2.09535 2.08798 2.09770 2.09751 -0.10768 -2.86895 2.69227 0.59308 -1.45484 -0.84101 -2.94020 1.29507 -2.61954 1.55088 -0.47620 0.87430 -1.23846 3.01764 -3.11770 0.06319 -0.98494 1.12005 -3.10232 1.11840 -3.05980 -0.99898 -3.11364 -1.00866 1.05216 0.99906 3.10571 -1.10846 -1.10647 1.00018 3.06920 3.12334 -1.05320 1.01582 0.88141 2.97701 -1.24516 -1.22813 0.86748 2.92849 3.02384 -1.16374 0.89727 -0.92906 1.18308 -3.01875 -3.05752 -0.94538 1.13598 1.17967 -2.99138 -0.91002 -3.05058 0.08548 0.05604 -3.09108 -2.99054 0.12840 0.15676 -3.00749 3.11709 -0.02951 -0.00136 3.13523 -3.12419 0.01138 -0.00385 3.13172 0.00498 -3.13628 -3.13153 0.01039 0.00545 -3.13842 -3.12991 0.00941 -0.00340 3.14082 3.13786 -0.00110 -0.00180 3.13716 -3.14111 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.007740 0.002121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.758157e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 10 3 7 8 9 5 6 17 18 7 19 20 8 21 22 23 24 25 26 10 27 11 12 13 14 28 15 29 16 30 16 31 32 1.2828 1.3594 1.4848 1.4813 1.3299 1.5444 1.5454 1.1096 1.1055 1.5458 1.1071 1.1062 1.5406 1.106 1.1072 1.1035 1.1133 1.1135 1.1018 1.4786 1.1021 1.5088 1.4221 1.4236 1.4125 1.0917 1.4083 1.0951 1.414 1.0962 1.416 1.0958 1.0962 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 7 2 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 2 2 2 5 5 23 2 2 2 6 6 25 3 3 10 1 1 9 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 27 27 9 11 11 12 13 13 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 124.5723 114.334 117.6215 122.1776 109.7317 109.8012 110.1523 109.6025 110.5709 106.9402 112.043 109.2342 110.9259 108.7843 108.4157 107.3013 110.5046 110.8863 109.6072 108.7799 109.4904 107.5109 111.0893 108.8503 109.5878 109.1894 110.5103 107.528 111.6976 109.2559 106.7615 109.3019 112.0428 107.6537 123.9703 124.2548 111.742 115.8963 119.318 124.7851 124.7135 116.4602 118.8135 120.2143 119.1517 120.6335 120.8405 117.7801 121.3784 120.5043 119.6483 119.8474 119.9934 119.9526 120.054 119.633 120.19 120.1768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 7 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 3 3 27 27 1 1 9 9 10 10 13 13 10 10 12 12 11 11 28 28 11 11 29 29 12 12 30 30 13 13 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 9 9 5 23 24 5 23 24 6 25 26 6 25 26 10 27 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 1 11 1 11 12 13 12 13 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -6.0997 -164.4739 154.1052 33.8456 -83.4948 -48.1664 -168.426 74.2336 -149.9521 88.9948 -27.1539 50.0771 -70.976 172.8753 -178.63 3.6298 -56.4197 64.1916 -177.7328 64.1083 -175.2805 -57.2049 -178.3749 -57.7636 60.312 57.2324 177.9355 -63.5223 -63.4159 57.2872 175.8294 178.9373 -60.3596 58.1826 50.4793 170.5377 -71.3848 -70.3926 49.6658 167.7434 173.2269 -66.7147 51.3629 -53.2181 67.8083 -172.9515 -175.1695 -54.1431 65.0972 67.6063 -171.3674 -52.1271 -174.7407 4.9526 3.2485 -177.0582 -171.2276 7.4495 9.0889 -172.234 178.5832 -1.6905 -0.0652 179.6612 -178.9874 0.6644 -0.2285 179.4234 0.2758 -179.7015 -179.4464 0.5762 0.3121 -179.814 -179.3271 0.5468 -0.1933 179.9657 179.784 -0.057 -0.0996 179.7414 -179.9734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,4,14,15,5,6,12,13,7,8,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256902 0.000000 3.080435 1.350488 0.000000 7.155604 2.928342 4.244480 0.000000 6.548132 2.484800 3.714767 1.523264 0.000000 6.357523 2.484177 3.703127 1.523335 2.498486 0.000000 5.303204 1.467477 2.390745 2.521390 1.528345 2.902208 0.000000 5.072968 1.466227 2.373235 2.520254 2.901077 1.528135 2.435079 0.000000 2.313388 2.190909 1.286655 5.050298 4.274949 4.529275 3.053107 3.392397 0.000000 1.222010 3.583006 2.384402 6.490744 5.709838 5.921452 4.388457 4.654454 1.491354 0.000000 2.379426 4.486235 3.315240 7.277003 6.314215 6.951243 4.910440 5.688090 2.573683 1.478806 0.000000 3.596325 4.376563 3.454107 6.872093 5.743497 6.840433 4.370475 5.705972 2.900721 2.467416 1.382773 0.000000 2.827915 5.791335 4.548476 8.622074 7.692273 8.229070 6.272861 6.905520 3.827422 2.467579 1.382585 2.415901 0.000000 4.769847 5.649023 4.776875 7.957157 6.761885 8.073184 5.437005 6.965891 4.295167 3.746498 2.394746 1.394828 2.789762 0.000000 4.220733 6.804128 5.619218 9.509485 8.479747 9.279105 7.057494 7.978150 4.968213 3.746553 2.394538 2.789563 1.394857 2.415923 0.000000 5.019265 6.744128 5.713291 9.215183 8.073604 9.210462 6.701883 8.004436 5.155955 4.243978 2.765172 2.415914 2.416135 1.394813 1.394969 0.000000 7.574990 3.360232 4.541837 1.096756 2.155383 2.155296 2.824253 2.822552 5.520502 6.876254 7.556253 7.089270 8.869670 8.086674 9.685382 9.336454 0.000000 8.068751 3.909800 5.251903 1.095492 2.160359 2.160299 3.469774 3.468851 5.957523 7.428196 8.236304 7.806603 9.594517 8.874836 10.482084 10.160183 1.764205 0.000000 6.498313 2.789983 3.986097 2.153481 1.097429 2.800473 2.158517 3.335946 4.254987 5.714671 6.398386 5.898241 7.773960 6.962922 8.609741 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2.596672 1.422098 0.000000 2.779963 5.840960 4.482526 8.754652 8.121930 7.999536 6.759699 6.628844 3.884072 2.493423 1.423563 2.449550 0.000000 4.864606 5.508330 4.337921 8.119669 7.916878 6.957254 6.843663 5.721438 4.577594 3.873996 2.457476 1.412490 2.819140 0.000000 4.185982 6.816352 5.471001 9.680017 9.187091 8.759170 7.886404 7.400161 5.098646 3.806916 2.462774 2.831154 1.408274 2.446301 0.000000 5.055264 6.680254 5.416471 9.402426 9.101207 8.304544 7.927142 7.013950 5.383987 4.351807 2.845923 2.454019 2.445797 1.414012 1.415980 0.000000 7.691366 3.291080 4.598310 1.109617 2.185782 2.184036 2.844107 2.804141 5.456841 6.889293 7.654233 7.348786 9.022464 8.482486 9.963643 9.727047 0.000000 8.439032 3.938711 5.281798 1.105536 2.187237 2.193395 3.518586 3.501191 6.168576 7.609990 8.335463 7.919401 9.748571 9.012215 10.652188 10.325820 1.779979 0.000000 6.545716 2.824916 3.941133 2.176603 1.107121 2.791768 2.171969 3.362358 4.474285 5.868183 6.774241 6.614583 8.136452 7.849620 9.166798 9.044606 3.095056 2.501346 0.000000 6.954402 3.436738 4.629165 2.197603 1.106225 3.499315 2.166500 3.954223 4.992726 6.448370 7.548665 7.574965 8.863884 8.885874 10.004380 10.018655 2.519972 2.543005 1.782669 0.000000 8.063873 3.440621 4.503123 2.197752 3.498671 1.106001 3.984946 2.166531 5.736010 6.978366 7.279280 6.528442 8.671916 7.372508 9.320723 8.745227 2.517547 2.549777 3.808580 4.360910 0.000000 7.251028 2.815955 3.839005 2.182328 2.791925 1.107243 3.367434 2.176650 4.963701 6.204626 6.580799 5.896866 7.996741 6.836978 8.711124 8.204354 3.097716 2.517076 2.599517 3.811941 1.784984 0.000000 4.433347 2.116834 2.688488 3.502800 2.174530 3.920466 1.103480 3.448192 2.599187 3.990172 5.214462 5.503052 6.454748 6.893506 7.672732 7.866363 3.870065 4.335858 2.429206 2.534057 4.979487 4.097816 0.000000 5.223465 2.133619 3.000122 2.917443 2.198848 3.500588 1.113291 2.924153 3.274668 4.678098 5.772003 5.939589 7.020317 7.272231 8.175329 8.289679 2.758967 3.907567 3.094669 2.458670 4.343181 4.143375 1.788032 0.000000 6.220877 2.126554 2.897483 2.837786 3.421460 2.178891 2.893142 1.113524 4.022633 5.195694 5.595187 5.117976 6.919007 6.124601 7.689793 7.348033 2.652150 3.838196 4.092858 4.246946 2.457806 3.090772 3.890259 2.846175 0.000000 5.931138 2.085557 2.426444 3.507029 3.920716 2.204870 3.432973 1.101761 3.755722 4.729445 4.794131 3.984240 6.159173 4.864805 6.759930 6.211470 3.840775 4.363484 4.134288 4.970462 2.564311 2.494485 4.187067 3.883328 1.788274 0.000000 2.451348 2.685722 2.152534 5.144196 4.059134 5.132480 2.637489 4.111752 1.102098 2.146669 3.559046 4.240991 4.636489 5.644930 5.946756 6.373543 5.391364 6.103520 4.252141 4.507485 6.112660 5.302587 2.005720 2.903944 4.444284 4.479680 0.000000 4.088018 3.349320 2.263901 5.977362 5.737055 4.902247 4.712916 3.665715 2.849577 2.827891 2.174099 1.091703 3.436970 2.181375 3.922819 3.445682 6.384520 6.883846 5.698362 6.717467 5.460393 4.816527 4.845839 5.225802 4.209684 2.939443 3.937853 0.000000 2.382846 6.289012 4.963070 9.198916 8.429348 8.598602 7.010404 7.229638 4.106418 2.634126 2.163106 3.430291 1.095119 3.913926 2.188278 3.447828 9.428688 10.205566 8.472227 9.065130 9.337737 8.631705 6.578964 7.196681 7.475788 6.892285 4.634533 4.325087 0.000000 5.843718 5.758956 4.755368 8.127384 8.104511 6.828879 7.181237 5.716186 5.246511 4.766074 3.448230 2.174542 3.915325 1.096191 3.439946 2.178058 8.519277 8.951864 8.006820 9.132117 7.109447 6.658646 7.354052 7.654044 6.147256 4.734422 6.339149 2.511072 5.010071 0.000000 4.818116 7.860247 6.506923 10.740985 10.210386 9.845181 8.878462 8.472773 6.038287 4.667079 3.453510 3.926987 2.173732 3.440700 1.095835 2.181758 11.003668 11.721900 10.193557 10.995318 10.406942 9.802884 8.614945 9.128472 8.727756 7.844749 6.809723 5.018642 2.525679 4.347210 0.000000 6.122440 7.649504 6.425103 10.293148 10.072235 9.117990 8.942287 7.867318 6.463076 5.447744 3.942142 3.446684 3.439718 2.181764 2.183396 1.096221 10.620706 11.190483 9.996947 11.017823 9.477747 8.991935 8.919268 9.309735 8.188092 6.992737 7.463841 4.351829 4.358198 2.510835 2.515830 0.000000 1.2140101 0.2295732 0.1961359 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7304 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.57D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.416866886055 -688.507282493657 -0.090415607602 -688.574927366049 -0.067644872392 -687.632364144768 0.942563221281 -688.607416087677 -0.975051942909 -688.684630061400 -0.077213973723 -688.697635372366 -0.013005310966 -688.700552783137 -0.002917410771 -688.700712152711 -0.000159369574 -688.700729306024 -0.000017153312 -688.700730965047 -0.000001659023 -688.700709288653 0.000021676394 -688.700709461187 -0.000000172534 -688.700709407092 0.000000054095 -688.700709516322 -0.000000109230 -688.700709523871 -0.000000007549 -688.700709524010 -0.000000000139 -688.700709524046 -0.000000000036 -688.700709524075 -0.000000000029 -688.700709524 19 6.864768902159e+02 -3.663236023630e+03 1.258201723406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31768160e-01 -1.61922264e+00 3.22250427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014806698 0.066042373 0.000120277 -0.079076484 -0.017798635 0.033379163 0.038452907 0.024841467 -0.026758770 -0.004050311 -0.001130901 0.000559048 -0.000528360 -0.001151721 0.002192134 -0.000529342 0.000228494 0.001998557 0.004312815 -0.006236557 0.007822625 0.000917399 0.007657379 -0.007166238 0.025760474 -0.009985563 0.013758788 -0.006550928 -0.038753674 -0.001687080 -0.027096462 0.018730046 0.005437645 -0.001631203 -0.025637838 0.000933837 0.025857863 0.007748803 -0.004313275 -0.003214808 -0.012848964 0.000798864 0.010346271 0.007455346 -0.001860220 0.008664393 -0.009854194 -0.001849526 -0.000792516 -0.003150818 -0.007487640 -0.006444190 -0.002177837 0.002450334 0.001278696 0.002747132 0.005873722 0.001698432 -0.007692842 -0.000614690 -0.003099186 0.004837861 -0.004767672 0.001042590 0.002782594 0.006055790 0.006733875 0.000120900 0.002580809 -0.000433216 -0.006690817 -0.013108661 -0.001735825 -0.002958094 -0.013934383 0.005051137 0.003921491 0.000259676 -0.007801868 -0.001025750 0.000034461 -0.007567928 0.002230446 0.000541348 -0.004314627 0.006743388 0.000837705 -0.000895753 -0.006379700 0.000041201 0.005953913 0.001923938 -0.001131080 0.004885544 -0.004537751 -0.000996746 0.079076484 0.015150016 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.756608988222 -688.756637276591 -0.000028288369 -688.756637104349 0.000000172242 -688.756637382287 -0.000000277938 -688.756637430607 -0.000000048320 -688.756637448697 -0.000000018090 -688.756637450267 -0.000000001570 -688.756637450298 -0.000000000031 -688.756637450329 -0.000000000031 -688.756637450 9 6.852738713683e+02 -3.630238102190e+03 1.242489597474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85916 0.97407 0.87321 1.30421 0.97257 1.08267 0.43088 0.36765 0.25977 1.15927 0.83104 0.82834 0.72429 0.89130 1.15328 0.98770 0.04321 0.34973 0.12076 1.15987 0.83015 0.89732 0.76496 0.88287 0.84958 1.14510 -0.03731 0.27091 0.22192 1.17429 0.81429 0.72351 0.61977 0.89659 0.90356 0.85813 0.17696 0.17012 0.06603 1.17428 0.81425 0.72345 0.62874 0.85806 0.90430 0.89993 0.07361 0.17158 0.13920 1.17428 0.81427 0.72401 0.62092 0.85413 0.92076 0.88977 0.04945 0.19532 0.13678 1.17430 0.81427 0.73251 0.63904 0.85995 0.94680 0.83535 0.05692 0.21487 0.10118 1.17433 0.81422 0.73688 0.61837 0.91512 0.89566 0.82224 0.10943 0.15891 0.11666 1.17433 0.81407 0.75642 0.53981 0.89932 0.82804 0.88752 0.05957 0.25760 0.14931 1.17460 0.81376 0.78682 0.40274 0.91440 0.69555 0.86575 0.03865 0.17846 0.04588 1.17439 0.81389 0.75558 0.45532 0.90910 0.77926 0.90706 -0.11623 0.23442 -0.18088 1.17440 0.81396 0.75608 0.56741 0.96740 0.72843 0.90919 0.16583 0.23028 0.01170 1.17441 0.81402 0.75574 0.55718 0.91379 0.72674 0.96139 0.05740 0.22101 0.16346 1.17441 0.81413 0.75346 0.52590 0.91354 0.75703 0.93603 -0.03466 0.25441 0.14877 1.17441 0.81415 0.75398 0.53212 0.94024 0.75533 0.91220 0.14959 0.25012 -0.04659 1.17444 0.81415 0.75852 0.52816 0.92609 0.74013 0.92768 0.05653 0.24356 0.06130 0.51257 0.28836 0.51451 0.25921 0.51212 0.27489 0.51253 0.27803 0.51267 0.28034 0.51193 0.27722 0.51470 0.25567 0.50960 0.26369 0.51201 0.27726 0.51239 0.24479 0.51008 0.26715 0.51118 0.20848 0.50964 0.21309 0.51639 0.26143 0.51611 0.25687 0.51615 0.25710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256735 -0.088913 0.014626 -0.403256 -0.387399 -0.379681 -0.375197 -0.361826 -0.365984 0.083375 0.268081 -0.324692 -0.345129 -0.243027 -0.235532 -0.230568 0.199071 0.226276 0.212993 0.209440 0.206994 0.210848 0.229637 0.226706 0.210733 0.242820 0.222766 0.280344 0.277271 0.222187 0.227028 0.226744 0.00000 -2.19984342e+00 -4.44265508e-01 -1.10631191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5914 -1.1292 -2.8120 6.3598 -75.0634 -97.2765 -97.8460 1.6790 -10.0196 -0.6658 14.9986 -7.2146 -7.7840 1.6790 -10.0196 -0.6658 13.2868 57.9018 -79.0156 -11.2498 9.1501 -24.0318 -14.3954 13.1370 -9.1664 -3.6302 -5368.5590 -237.8275 -1203.8743 -190.4223 95.9393 -190.3489 -52.8330 47.8155 -59.5754 -1074.1965 -1134.1469 -239.8898 -15.6464 69.9318 -72.5658 0 -688.7566375 5.993E-9 2.717E-5 11.1510812,-5.3638555,-5.7872257,1.2483245,-7.4493564,-0.4949845 C01 [X(C13H16N2O1)] -2.1998434 -0.4442655 -1.1063119 @ 0.000003547 0.000005277 0.000050832 0.000093988 0.000055964 0.000026276 -0.000024360 0.000006544 0.000041995 -0.000033461 0.000029517 0.000002601 0.000001437 -0.000021118 -0.000003143 0.000027517 -0.000009454 -0.000008349 -0.000044986 0.000043144 0.000052762 -0.000053383 -0.000053757 -0.000070256 0.000034523 -0.000010065 -0.000079594 -0.000044417 0.000001749 -0.000036005 -0.000043554 0.000009611 0.000028315 0.000037878 0.000010823 -0.000086443 0.000045492 -0.000013844 -0.000021186 0.000006604 0.000006971 0.000038059 -0.000026605 -0.000005280 -0.000002281 0.000006996 -0.000001567 0.000012002 0.000011289 -0.000009841 -0.000005423 0.000005919 -0.000006764 0.000006211 0.000001199 0.000003181 -0.000007647 -0.000001325 0.000006804 -0.000003037 0.000004333 -0.000001724 -0.000001580 0.000001982 -0.000004135 0.000004277 0.000009488 -0.000014243 0.000000999 0.000005181 -0.000012021 -0.000014849 0.000008497 0.000009959 0.000006307 0.000010242 0.000000182 0.000007478 -0.000031766 -0.000005902 0.000014325 -0.000001522 -0.000022290 0.000028800 -0.000012836 0.000000509 0.000008078 0.000000897 0.000004041 0.000000497 0.000001612 0.000003014 0.000007160 -0.000000408 -0.000005287 0.000002816 200.1518999999999 AuxInfo=1/0/N:16,4,14,15,5,6,12,13,7,8,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000033064 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,4,14,15,5,6,12,13,7,8,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1889.inp" -scrdir="/scratch/" chk=000033064-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000033064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000386 0.000076 0.062292 0.022225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375744e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1013.7179713676 192 448 192 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,4,14,15,5,6,12,13,7,8,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695093 0.000000 3.580848 1.359391 0.000000 7.456523 2.918653 4.273088 0.000000 6.465569 2.499175 3.761279 1.544445 0.000000 7.172119 2.501063 3.670202 1.545372 2.526874 0.000000 5.040498 1.484782 2.518569 2.562594 1.545820 2.977657 0.000000 5.935335 1.481328 2.387842 2.535670 2.952715 1.540621 2.537393 0.000000 2.342781 2.354204 1.329941 5.170640 4.327905 4.831045 2.914467 3.631602 0.000000 1.282789 3.734085 2.480446 6.613665 5.795460 6.139553 4.390875 4.851334 1.478612 0.000000 2.411954 4.445081 3.087175 7.350537 6.758114 6.583281 5.438117 5.235590 2.647326 1.508815 0.000000 3.726319 4.238520 2.993906 6.986184 6.647575 5.968503 5.503839 4.676722 3.168167 2.596672 1.422098 0.000000 2.779963 5.840960 4.482527 8.754653 8.121931 7.999537 6.759700 6.628845 3.884072 2.493423 1.423563 2.449551 0.000000 4.864606 5.508330 4.337921 8.119670 7.916878 6.957254 6.843663 5.721438 4.577594 3.873996 2.457476 1.412490 2.819140 0.000000 4.185983 6.816352 5.471001 9.680018 9.187091 8.759170 7.886405 7.400161 5.098646 3.806916 2.462774 2.831154 1.408274 2.446301 0.000000 5.055264 6.680254 5.416471 9.402427 9.101207 8.304544 7.927142 7.013950 5.383987 4.351806 2.845923 2.454018 2.445796 1.414012 1.415980 0.000000 7.691366 3.291080 4.598310 1.109616 2.185783 2.184035 2.844108 2.804141 5.456842 6.889293 7.654233 7.348786 9.022465 8.482485 9.963643 9.727047 0.000000 8.439033 3.938711 5.281798 1.105536 2.187237 2.193395 3.518586 3.501191 6.168576 7.609990 8.335463 7.919402 9.748572 9.012215 10.652188 10.325820 1.779979 0.000000 6.545716 2.824917 3.941133 2.176604 1.107121 2.791768 2.171969 3.362358 4.474286 5.868183 6.774241 6.614583 8.136453 7.849620 9.166799 9.044606 3.095057 2.501346 0.000000 6.954402 3.436738 4.629164 2.197603 1.106224 3.499314 2.166499 3.954223 4.992726 6.448370 7.548665 7.574965 8.863884 8.885874 10.004380 10.018655 2.519973 2.543006 1.782669 0.000000 8.063873 3.440621 4.503122 2.197752 3.498671 1.106001 3.984946 2.166531 5.736010 6.978365 7.279279 6.528442 8.671916 7.372507 9.320722 8.745227 2.517547 2.549777 3.808580 4.360910 0.000000 7.251028 2.815955 3.839004 2.182328 2.791924 1.107243 3.367433 2.176650 4.963701 6.204626 6.580799 5.896866 7.996741 6.836978 8.711124 8.204354 3.097716 2.517076 2.599517 3.811940 1.784984 0.000000 4.433347 2.116833 2.688487 3.502800 2.174530 3.920466 1.103480 3.448192 2.599187 3.990172 5.214462 5.503052 6.454748 6.893505 7.672731 7.866362 3.870066 4.335859 2.429206 2.534057 4.979486 4.097815 0.000000 5.223465 2.133620 3.000122 2.917444 2.198848 3.500588 1.113291 2.924154 3.274668 4.678099 5.772004 5.939589 7.020318 7.272231 8.175329 8.289680 2.758968 3.907568 3.094669 2.458669 4.343181 4.143375 1.788033 0.000000 6.220877 2.126554 2.897483 2.837786 3.421460 2.178891 2.893141 1.113523 4.022633 5.195694 5.595187 5.117977 6.919008 6.124601 7.689793 7.348033 2.652150 3.838196 4.092858 4.246945 2.457806 3.090771 3.890258 2.846175 0.000000 5.931138 2.085558 2.426443 3.507030 3.920717 2.204871 3.432973 1.101761 3.755722 4.729444 4.794131 3.984239 6.159173 4.864805 6.759929 6.211469 3.840775 4.363484 4.134288 4.970462 2.564311 2.494485 4.187067 3.883329 1.788274 0.000000 2.451348 2.685722 2.152533 5.144196 4.059134 5.132480 2.637489 4.111751 1.102097 2.146670 3.559046 4.240990 4.636489 5.644929 5.946756 6.373542 5.391364 6.103520 4.252141 4.507485 6.112660 5.302586 2.005720 2.903944 4.444284 4.479679 0.000000 4.088018 3.349319 2.263901 5.977362 5.737055 4.902247 4.712917 3.665715 2.849577 2.827890 2.174099 1.091704 3.436970 2.181375 3.922819 3.445682 6.384519 6.883846 5.698362 6.717467 5.460392 4.816527 4.845838 5.225802 4.209684 2.939442 3.937852 0.000000 2.382846 6.289012 4.963071 9.198916 8.429348 8.598602 7.010405 7.229638 4.106418 2.634126 2.163105 3.430291 1.095119 3.913926 2.188279 3.447828 9.428688 10.205567 8.472228 9.065130 9.337737 8.631704 6.578964 7.196681 7.475788 6.892284 4.634533 4.325087 0.000000 5.843718 5.758956 4.755368 8.127384 8.104511 6.828879 7.181237 5.716186 5.246511 4.766073 3.448230 2.174542 3.915325 1.096192 3.439946 2.178059 8.519277 8.951864 8.006819 9.132117 7.109446 6.658646 7.354051 7.654044 6.147256 4.734421 6.339148 2.511072 5.010071 0.000000 4.818117 7.860246 6.506924 10.740985 10.210385 9.845181 8.878462 8.472772 6.038287 4.667078 3.453509 3.926986 2.173732 3.440700 1.095835 2.181757 11.003668 11.721900 10.193557 10.995318 10.406941 9.802884 8.614944 9.128472 8.727755 7.844748 6.809723 5.018641 2.525679 4.347209 0.000000 6.122441 7.649504 6.425103 10.293148 10.072236 9.117990 8.942288 7.867319 6.463077 5.447744 3.942142 3.446684 3.439718 2.181765 2.183396 1.096222 10.620707 11.190484 9.996947 11.017824 9.477746 8.991935 8.919268 9.309736 8.188093 6.992737 7.463841 4.351829 4.358198 2.510836 2.515830 0.000000 C13H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,4,14,15,5,6,12,13,7,8,9,11,10,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.2,16.1/rA:32O1NN2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;s3;s1s9;s10;s11;s11;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2140101 0.2295732 0.1961359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7304 LenP2D= 23968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.57D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.443756121351 -687.897914353432 0.545841767919 -688.470161686686 -0.572247333253 -688.719814985646 -0.249653298961 -688.724584558468 -0.004769572821 -688.754872760036 -0.030288201569 -688.756239665652 -0.001366905616 -688.756574029173 -0.000334363521 -688.756612026001 -0.000037996828 -688.756615369240 -0.000003343239 -688.756580984394 0.000034384846 -688.756578178801 0.000002805592 -688.756581371865 -0.000003193064 -688.756581434855 -0.000000062990 -688.756581476185 -0.000000041330 -688.756581482908 -0.000000006723 -688.756581483042 -0.000000000134 -688.756581483121 -0.000000000078 -688.756581483123 -0.000000000002 -688.756581483 19 6.852743461013e+02 -3.630239189521e+03 1.242490290569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 402653184 MDV= 230868699 LenX= 230868699 LenY= 230831394 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256569. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 6.55D+02 1.95D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 2.47D+02 2.53D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 6.48D-01 9.43D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 1.98D-04 1.36D-03. 56 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 4.00D-08 2.05D-05. 6 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 3.31D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 9.32D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.685 6.408 168.319 -0.074 2.010 85.156 450.622 70.592 388.840 -0.471 6.426 138.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.100S Tue May 2 23:22:03 2017 -18.73011 -14.06652 -14.04775 -9.97215 -9.94924 -9.94338 -9.92557 -9.91653 -9.91243 -9.91216 -9.90771 -9.90504 -9.90113 -9.90046 -9.89746 -9.89622 -0.94828 -0.92182 -0.79840 -0.76890 -0.72846 -0.71093 -0.67955 -0.66738 -0.63726 -0.59310 -0.57319 -0.54917 -0.53558 -0.51542 -0.49567 -0.48322 -0.44628 -0.43361 -0.42914 -0.41800 -0.40809 -0.40053 -0.39352 -0.38953 -0.37126 -0.36478 -0.35671 -0.35536 -0.34128 -0.32824 -0.32649 -0.30806 -0.30592 -0.30294 -0.30210 -0.29501 -0.28957 -0.23037 -0.22053 -0.21821 -0.19424 -0.18743 -0.09377 -0.03714 -0.02985 0.03663 0.06479 0.07372 0.08587 0.08861 0.09473 0.10837 0.11129 0.12063 0.12508 0.12961 0.13310 0.13891 0.14401 0.14572 0.15778 0.16924 0.17142 0.17779 0.18140 0.18966 0.19886 0.20171 0.20551 0.21600 0.21722 0.22036 0.22839 0.23291 0.25835 0.26457 0.27478 0.28113 0.28197 0.28653 0.28875 0.30497 0.30956 0.31402 0.32018 0.32586 0.33875 0.34649 0.35893 0.36701 0.37034 0.37156 0.37813 0.38619 0.39349 0.40807 0.40924 0.41452 0.41911 0.42885 0.43324 0.43560 0.44242 0.44821 0.46254 0.47353 0.47998 0.49289 0.50815 0.52698 0.53253 0.54277 0.56508 0.59595 0.60107 0.62472 0.63798 0.64266 0.67218 0.70776 0.72743 0.73262 0.76472 0.77386 0.79668 0.80094 0.82936 0.86601 0.88605 0.91706 0.92284 0.92857 0.93525 0.95735 0.97066 0.97786 0.99168 1.00270 1.02974 1.04864 1.07048 1.07809 1.09183 1.11028 1.11814 1.13366 1.14228 1.15500 1.17829 1.20614 1.22286 1.23121 1.30930 1.32774 1.37770 1.39785 1.43486 1.49920 1.57197 1.70342 22.28838 22.46055 22.49055 22.54822 22.56379 22.57829 22.59283 22.64377 22.64512 22.65595 22.68860 22.69573 22.78472 31.40798 31.55860 41.57193 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.256789 -0.088742 0.014515 -0.403073 -0.387448 -0.379783 -0.375464 -0.361778 -0.365939 0.083460 0.268151 -0.324788 -0.345127 -0.242959 -0.235533 -0.230536 0.199040 0.226238 0.212999 0.209452 0.207018 0.210867 0.229655 0.226793 0.210728 0.242755 0.222813 0.280331 0.277242 0.222162 0.227011 0.226730 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.256789 -0.088742 0.014515 0.022205 0.035002 0.038102 0.080985 0.091705 -0.143126 0.083460 0.268151 -0.044457 -0.067885 -0.020797 -0.008522 -0.003807 0.00000 -2.15588028e+00 -1.26439023e+00 1.14324943e-01 2.60685429e+02 6.40770730e+00 1.68319196e+02 -7.36006183e-02 2.00981358e+00 8.51559443e+01 -20.3719 -15.2380 -5.4818 0.0002 0.0007 0.0009 6.5278 28.6753 43.3184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0695 27.6076 43.3055 72.7497 138.3872 156.5935 187.6814 205.2454 223.5703 247.1545 317.8270 349.9725 360.7346 402.1217 407.6262 440.3319 443.9848 455.5980 530.0025 593.1408 615.8891 643.1870 679.4267 701.5622 740.9261 769.3751 796.1709 801.4572 849.1874 851.5103 864.3297 894.0945 918.6847 948.9048 954.9820 989.8674 991.8791 996.5258 1007.3916 1023.6327 1045.2334 1075.2921 1083.7033 1090.4729 1106.4449 1122.9338 1152.0149 1170.3279 1172.4177 1187.6196 1242.9175 1258.3088 1268.1223 1295.3841 1304.7128 1313.6949 1331.8890 1340.9313 1347.8004 1351.5606 1364.7892 1378.5809 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