Gaussian 09 GINC-KIMIK2106 CBGUSER 000145768 EM64L-G09RevD.01 21-Jul-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 280.2629999999998 0 1 AuxInfo=1/0/N:15,16,18,19,12,14,9,11,10,17,6,13,8,7,21,20,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35SNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s6s8;s8;s7;s6;s11;s12s13;s10;s10;;s15s17;s16s17;s2s3s13;s4s5s17;s9;s11;s12;s14;s15;s16;s18;s19;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23517.inp" -scrdir="/scratch/" chk=000145768.chk nprocshared=8 mem=21GB #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 000145768 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 32 14 14 14 14 12 12 12 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 31.9720718 14.0030740 14.0030740 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 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 0 2 2 2 2 0 0 0 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 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 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 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 7 8 20 30 31 20 32 21 33 34 21 35 7 9 12 11 9 10 22 15 16 13 23 14 24 14 20 25 18 26 19 27 18 19 21 28 29 1.7243 1.7046 1.3934 1.0149 1.0122 1.3211 1.0261 1.3938 1.0148 1.0122 1.3213 1.0261 1.3983 1.4354 1.4159 1.4088 1.3746 1.444 1.0839 1.394 1.3941 1.3962 1.0865 1.3973 1.0874 1.3876 1.4547 1.0846 1.3948 1.0875 1.3949 1.0876 1.395 1.3949 1.4541 1.0843 1.0867 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 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 7 20 20 30 20 21 21 33 21 7 7 9 1 1 6 1 1 9 6 6 8 8 8 15 7 7 13 6 6 14 11 11 14 12 12 13 10 10 18 10 10 19 18 18 19 15 15 17 16 16 17 2 2 3 4 4 5 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 30 31 31 32 33 34 34 35 9 12 12 6 11 11 9 10 10 8 22 22 15 16 16 13 23 23 14 24 24 14 20 20 13 25 25 18 26 26 19 27 27 19 21 21 17 28 28 17 29 29 3 13 13 5 17 17 92.4806 120.1373 124.0091 115.8536 108.2955 120.1852 123.8984 115.9164 108.2921 111.2113 118.2128 130.5759 111.3663 127.116 121.5177 112.0359 119.0077 128.9564 112.9061 123.7896 123.3044 119.9599 119.9287 120.1114 118.9046 119.24 121.8554 120.4065 120.0607 119.5327 120.6272 119.5719 119.8008 120.3311 116.5675 123.1014 119.9459 120.9491 119.105 119.9468 120.9715 119.0817 119.9882 120.0046 120.0072 120.0074 116.9857 123.0069 120.0003 118.1094 121.8903 118.8181 121.3297 119.8519 118.7667 121.3534 119.8796 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 8 8 7 7 30 30 31 31 32 32 33 33 34 34 35 35 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 1 1 10 10 1 1 9 9 8 8 16 16 8 8 15 15 7 7 23 23 6 6 24 24 11 11 20 20 11 11 14 14 10 10 26 26 10 10 27 27 19 19 21 21 18 18 21 21 18 18 19 19 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 7 7 8 8 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 6 11 9 10 3 13 3 13 2 13 5 17 5 17 4 17 1 11 1 11 8 22 8 22 14 24 14 24 13 23 13 23 6 22 6 22 15 16 15 16 18 26 18 26 19 27 19 27 14 20 14 20 13 25 13 25 12 25 12 25 2 3 2 3 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 4 5 4 5 0.0083 -179.9823 -0.0188 179.9869 -0.1121 -179.8952 179.9879 0.2048 0.1106 179.897 -0.1019 -179.8895 179.9885 0.2009 0.1097 179.9005 0.0037 179.9949 -179.9822 0.009 -0.0179 -179.9929 179.9657 -0.0092 0.0187 179.9895 -179.964 0.0067 179.9767 -0.0145 -0.0131 179.9958 0.0243 179.9994 -179.982 -0.0069 -90.0099 89.9335 89.9968 -90.0598 179.9483 -0.1013 0.0049 179.9554 -179.9391 0.0929 0.0042 -179.9638 -0.0108 -179.9841 179.9801 0.0068 -0.0426 179.9787 179.9865 0.0078 0.0385 -179.9842 -179.9883 -0.011 179.9709 0.19 -0.0026 -179.7835 -0.0135 179.9844 -179.9649 0.033 -0.0048 179.9896 179.9638 -0.0418 0.013 -179.9848 -179.9628 0.0394 -0.0038 -179.998 179.972 -0.0222 0.0012 -179.7841 -179.9746 0.2401 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-06 188 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 9968 LenP2D= 31602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.46D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00502 0.01215 0.01682 0.01746 0.01763 0.01801 0.01828 0.01858 0.01894 0.01899 0.01914 0.01934 0.01976 0.01996 0.02014 0.02021 0.02040 0.02058 0.02146 0.02149 0.02155 0.02159 0.02162 0.02169 0.02193 0.02206 0.02284 0.02655 0.02713 0.03218 0.03594 0.12779 0.14121 0.15674 0.15875 0.15999 0.16000 0.16002 0.16007 0.16009 0.16034 0.16091 0.16135 0.16408 0.16891 0.17619 0.21863 0.22284 0.22389 0.22901 0.23440 0.23803 0.24064 0.24680 0.24948 0.25013 0.25033 0.25149 0.26183 0.26671 0.27957 0.31107 0.34388 0.35113 0.35126 0.35175 0.35204 0.35216 0.35555 0.35618 0.36046 0.36723 0.38909 0.39031 0.39916 0.40710 0.41878 0.42234 0.42778 0.43342 0.43689 0.43715 0.45180 0.45220 0.45355 0.45630 0.45753 0.45986 0.46384 0.46617 0.46682 0.47195 0.47979 0.48090 0.49079 0.54152 0.62106 0.65977 RFO step: Lambda=-1.01270117D-06. 1 2 3 0.00230363 0.00000324 0.00000000 0.00000231 0.00000079 0.00000079 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 R34 R35 R36 R37 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 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 3.42448 3.46827 2.64673 1.92313 1.92248 2.49427 1.96693 2.64472 1.92315 1.92211 2.49536 1.96711 2.71083 2.72805 2.68638 2.64869 2.62323 2.77364 2.06479 2.68874 2.69878 2.67727 2.06688 2.65489 2.07018 2.70008 2.83491 2.07107 2.66111 2.07163 2.65028 2.06915 2.68152 2.68410 2.83321 2.07207 2.06754 1.57374 2.09430 2.12035 2.05723 1.98185 2.09452 2.12471 2.05554 1.98067 1.96874 2.06119 2.25319 1.93891 2.20553 2.13873 1.93938 2.09482 2.24899 2.00400 2.13648 2.14257 2.12295 2.10745 2.05277 2.07057 2.15445 2.05811 2.09106 2.09079 2.10127 2.08880 2.05879 2.13558 2.11584 2.07107 2.09513 2.11507 2.08890 2.07904 2.11409 2.09198 2.07702 2.06395 2.14755 2.07168 2.10877 2.06431 2.10914 2.11161 2.12176 2.04981 2.19590 2.02021 2.06707 2.19464 2.02495 2.06359 0.00314 3.14097 -0.00260 3.14159 0.04736 -3.09211 -2.92971 0.21400 0.03906 -3.10470 0.04684 -3.09300 -2.95253 0.19081 0.02988 -3.11350 -0.00299 -3.14099 -3.13377 0.01142 0.00102 -3.12321 3.13032 0.00610 -0.01357 3.11565 3.14087 -0.01310 -3.13376 0.01976 0.00366 -3.12600 0.00142 3.12558 3.14012 -0.01890 -0.17342 2.97509 2.97129 -0.16339 3.13958 -0.02250 -0.00872 3.11238 3.13956 -0.01690 0.00461 3.13134 -0.01641 3.13120 3.11391 -0.02166 0.00106 3.09137 -3.12808 -0.03777 0.01435 -3.07526 -3.13354 0.06003 -2.79198 0.35157 0.35581 -2.78383 0.00064 3.09521 -3.12057 -0.02600 0.00765 -3.13249 -3.11920 0.02384 0.01149 -3.08186 -3.13325 0.05657 -0.01561 3.12459 3.12900 -0.01398 0.31163 -2.82835 -2.83313 0.31007 -0.00015 0.00015 -0.00010 0.00001 -0.00004 0.00009 -0.00001 0.00008 -0.00002 0.00000 -0.00001 0.00002 -0.00009 -0.00004 -0.00008 -0.00001 -0.00011 -0.00019 0.00000 -0.00012 -0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00014 -0.00003 -0.00004 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 0.00001 -0.00007 -0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00007 -0.00014 0.00021 0.00004 -0.00002 -0.00002 -0.00001 -0.00007 0.00008 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00008 0.00009 -0.00006 0.00002 0.00003 -0.00002 0.00000 0.00002 0.00008 -0.00010 0.00002 -0.00002 0.00007 -0.00005 -0.00007 -0.00002 0.00009 -0.00018 0.00018 0.00000 -0.00008 0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00006 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00006 -0.00003 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 0.00004 -0.00014 0.00033 -0.00009 0.00000 -0.00001 0.00008 0.00004 -0.00001 0.00006 0.00002 0.00009 0.00008 0.00011 0.00011 -0.00002 0.00000 -0.00006 0.00010 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00009 0.00000 0.00005 0.00012 0.00002 0.00000 -0.00002 -0.00002 0.00009 -0.00011 0.00001 0.00002 -0.00002 -0.00015 0.00020 -0.00003 0.00006 0.00000 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00006 0.00002 -0.00008 -0.00002 -0.00062 0.00064 0.00000 -0.00007 0.00009 -0.00023 0.00019 0.00005 0.00010 -0.00003 -0.00008 0.00002 0.00001 -0.00003 -0.00007 0.00006 0.00001 0.00001 -0.00009 0.00006 -0.00001 0.00004 -0.00001 -0.00005 0.00012 -0.00006 -0.00003 -0.00014 0.00017 -0.00001 0.00008 -0.00006 0.00006 0.00003 -0.00009 -0.00002 0.00002 0.00000 0.00012 -0.00012 0.00000 -0.00010 0.00004 0.00010 -0.00008 -0.00021 -0.00012 -0.00032 -0.00023 -0.00015 -0.00024 -0.00009 0.00052 0.00003 0.00063 0.00014 -0.00048 0.00008 -0.00005 -0.00005 -0.00018 0.00000 -0.00051 0.00015 -0.00036 0.00014 0.00006 -0.00002 -0.00009 -0.00002 -0.00005 0.00014 0.00010 -0.00008 0.00044 0.00012 0.00063 -0.00084 -0.00109 -0.00106 -0.00131 -0.00049 0.00017 -0.00024 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0.00156 0.00209 0.00129 -0.00105 -0.00085 -0.00027 -0.00007 0.00150 0.00218 0.00073 0.00141 0.00012 -0.00047 0.00024 -0.00035 0.00000 0.00028 -0.00027 0.00001 0.00014 -0.00012 0.00076 0.00050 -0.00286 -0.00394 -0.00346 -0.00454 -0.00042 -0.00024 -0.00062 -0.00044 -0.00051 -0.00055 -0.00118 -0.00123 0.00065 0.00044 0.00036 0.00016 -0.00019 -0.00015 0.00008 0.00013 -0.00002 0.00166 -0.00031 0.00137 3.42373 3.46933 2.64643 1.92316 1.92243 2.49451 1.96697 2.64484 1.92315 1.92215 2.49548 1.96726 2.71089 2.72809 2.68619 2.64871 2.62289 2.77337 2.06483 2.68856 2.69870 2.67719 2.06689 2.65493 2.07018 2.69998 2.83478 2.07104 2.66109 2.07161 2.65026 2.06916 2.68155 2.68400 2.83303 2.07193 2.06755 1.57371 2.09416 2.12090 2.05699 1.98188 2.09471 2.12452 2.05554 1.98050 1.96864 2.06135 2.25313 1.93915 2.20564 2.13838 1.93908 2.09390 2.25021 2.00419 2.13629 2.14258 2.12305 2.10705 2.05307 2.07086 2.15430 2.05796 2.09111 2.09083 2.10118 2.08871 2.05883 2.13563 2.11579 2.07065 2.09561 2.11484 2.08915 2.07902 2.11402 2.09202 2.07706 2.06416 2.14713 2.07189 2.10874 2.06470 2.10878 2.11142 2.12168 2.05008 2.19541 2.02068 2.06710 2.19456 2.02489 2.06373 0.00304 3.14062 -0.00263 3.14133 0.04687 -3.09377 -2.93151 0.21103 0.03839 -3.10418 0.04562 -3.09241 -2.95382 0.19134 0.03079 -3.11444 -0.00278 -3.14054 -3.13333 0.01210 0.00077 -3.12473 3.12981 0.00430 -0.01396 3.11552 3.14076 -0.01295 -3.13404 0.01937 0.00312 -3.12667 0.00158 3.12702 3.14054 -0.01721 -0.17106 2.97665 2.97338 -0.16210 3.13853 -0.02335 -0.00899 3.11232 3.14106 -0.01471 0.00534 3.13275 -0.01629 3.13073 3.11415 -0.02201 0.00105 3.09165 -3.12835 -0.03776 0.01449 -3.07538 -3.13278 0.06053 -2.79483 0.34763 0.35234 -2.78838 0.00023 3.09497 -3.12119 -0.02645 0.00715 -3.13305 -3.12038 0.02261 0.01214 -3.08142 -3.13289 0.05673 -0.01580 3.12445 3.12908 -0.01385 0.31161 -2.82669 -2.83344 0.31144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000051 0.009197 0.002303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.588525e-06 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 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 7 8 20 30 31 20 32 21 33 34 21 35 7 9 12 11 9 10 22 15 16 13 23 14 24 14 20 25 18 26 19 27 18 19 21 28 29 1.8122 1.8353 1.4006 1.0177 1.0173 1.3199 1.0409 1.3995 1.0177 1.0171 1.3205 1.0409 1.4345 1.4436 1.4216 1.4016 1.3882 1.4677 1.0926 1.4228 1.4281 1.4168 1.0937 1.4049 1.0955 1.4288 1.5002 1.096 1.4082 1.0963 1.4025 1.0949 1.419 1.4204 1.4993 1.0965 1.0941 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 20 20 30 20 21 21 33 21 7 7 9 1 1 6 1 1 9 6 6 8 8 8 15 7 7 13 6 6 14 11 11 14 12 12 13 10 10 18 10 10 19 18 18 19 15 15 17 16 16 17 2 2 3 4 4 5 1 2 2 2 3 4 4 4 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 30 31 31 32 33 34 34 35 9 12 12 6 11 11 9 10 10 8 22 22 15 16 16 13 23 23 14 24 24 14 20 20 13 25 25 18 26 26 19 27 27 19 21 21 17 28 28 17 29 29 3 13 13 5 17 17 90.1687 119.9943 121.4869 117.8705 113.5517 120.0072 121.7367 117.7735 113.484 112.8005 118.0976 129.0984 111.0915 126.3677 122.5404 111.1181 120.0241 128.8576 114.8208 122.4111 122.7602 121.6361 120.7477 117.615 118.6347 123.4406 117.9212 119.8088 119.7934 120.394 119.6794 117.9598 122.3598 121.2289 118.6634 120.0424 121.1848 119.685 119.12 121.1283 119.8617 119.0046 118.2559 123.0456 118.6983 120.8233 118.2763 120.8445 120.9864 121.5682 117.4454 125.8156 115.7497 118.4346 125.7435 116.0211 118.2353 -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 = 0.0|-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 = 0.0002|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 8 7 7 30 30 31 31 32 32 33 33 34 34 35 35 9 9 12 12 7 7 12 12 7 7 9 9 1 1 6 6 1 1 10 10 1 1 9 9 8 8 16 16 8 8 15 15 7 7 23 23 6 6 24 24 11 11 20 20 11 11 14 14 10 10 26 26 10 10 27 27 19 19 21 21 18 18 21 21 18 18 19 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 7 7 8 8 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 6 11 9 10 3 13 3 13 2 13 5 17 5 17 4 17 1 11 1 11 8 22 8 22 14 24 14 24 13 23 13 23 6 22 6 22 15 16 15 16 18 26 18 26 19 27 19 27 14 20 14 20 13 25 13 25 12 25 12 25 2 3 2 3 17 28 17 28 17 29 17 29 15 28 15 28 16 29 16 29 4 5 4 0.18 179.9643 -0.149 179.9999 2.7135 -177.1651 -167.8603 12.2612 2.2382 -177.8862 2.6838 -177.2158 -169.1678 10.9326 1.712 -178.3904 -0.1714 -179.9653 -179.5519 0.6542 0.0583 -178.9466 179.3541 0.3492 -0.7775 178.5133 179.9584 -0.7508 -179.5515 1.1323 0.2098 -179.1064 0.0814 179.0824 179.9158 -1.0832 -9.9362 170.46 170.2422 -9.3616 179.8849 -1.2892 -0.4994 178.3265 179.8835 -0.9683 0.2642 179.4125 -0.9403 179.4046 178.4139 -1.2412 0.0604 177.1223 -179.226 -2.1641 0.8221 -176.1997 -179.5385 3.4397 -159.9685 20.1435 20.3862 -159.5018 0.0368 177.3425 -178.7956 -1.4899 0.4383 -179.4787 -178.7171 1.3659 0.6585 -176.5777 -179.5223 3.2415 -0.8944 179.026 179.2784 -0.8013 17.855 -162.0526 -162.3266 -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 = 0.0|-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 = -0.0001|-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 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 0 0 0 280.2629999999998 AuxInfo=1/0/N:15,16,18,19,12,14,9,11,10,17,6,13,8,7,21,20,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35SNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s6s8;s8;s7;s6;s11;s12s13;s10;s10;;s15s17;s16s17;s2s3s13;s4s5s17;s9;s11;s12;s14;s15;s16;s18;s19;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.520362 0.000000 5.453246 2.336971 0.000000 7.484511 13.728398 12.896596 0.000000 7.413316 13.658428 12.828702 2.336965 0.000000 2.585667 5.133317 5.059143 8.762945 8.690529 0.000000 1.724340 4.898541 4.210343 8.890259 8.818445 1.398346 0.000000 1.704595 7.271166 6.671481 6.521221 6.447298 2.342114 2.476574 0.000000 2.559930 6.566280 6.406845 7.450431 7.377420 1.435350 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7.745628 6.992117 2.229084 3.423750 2.182277 1.092640 2.908961 4.679061 2.931376 5.036406 4.312522 4.302613 2.879475 5.297945 5.304938 4.228709 6.531464 6.679266 0.000000 3.127115 4.004721 2.456177 10.530906 10.976094 3.494085 2.202376 4.591541 4.599528 5.903412 1.093748 3.951866 2.157468 3.438602 6.277183 7.103387 8.623264 7.667201 8.351905 2.656699 10.088170 5.616751 0.000000 4.867624 4.959099 5.841978 10.491395 9.788318 2.183701 3.447904 4.225058 2.881350 5.442054 3.954272 1.095491 3.461821 2.175139 6.714138 5.667960 8.060893 7.901629 7.029366 4.739450 9.469876 2.802551 5.047030 0.000000 5.690959 2.615195 4.059226 12.394766 11.982665 3.430867 3.890982 5.816271 4.732030 7.232559 3.452917 2.156850 2.193307 1.095961 8.298267 7.779522 10.042812 9.627115 9.178395 2.799401 11.512688 5.052798 4.338898 2.485175 0.000000 2.692696 9.239726 8.074892 4.958178 5.829783 4.905237 4.440231 2.751799 4.130611 2.184287 5.546211 6.322371 6.823878 7.138677 1.096262 3.438395 3.443536 2.165024 3.909270 8.039601 4.728157 4.811867 5.660519 6.918714 8.209887 0.000000 4.556629 9.259977 9.206230 5.848092 4.859045 4.196464 5.040826 2.741569 2.772779 2.189897 6.420771 5.115098 7.039049 6.468657 3.437603 1.094945 3.439705 3.909399 2.157547 8.534809 4.669229 2.221504 7.194701 4.978543 7.249349 4.354561 0.000000 5.112316 11.646809 10.536056 2.633061 4.085445 7.038034 6.805037 4.678379 5.969065 3.444022 7.980273 8.427099 9.218931 9.400645 2.155983 3.910015 2.193472 1.096492 3.441589 10.478558 2.817122 6.324021 8.118078 8.843840 10.442135 2.461261 5.004920 0.000000 6.318235 11.701928 11.458212 4.021821 2.456990 6.600690 7.242402 4.699293 5.160416 3.464937 8.642537 7.604624 9.415421 8.942690 3.907038 2.184160 2.155689 3.416613 1.094097 10.898866 2.666930 4.707216 9.281258 7.468856 9.747269 5.002780 2.506388 4.333308 0.000000 7.432783 1.017676 2.688762 14.776955 14.792942 6.135087 5.790468 8.289079 7.574649 9.752413 4.569243 5.308940 3.397151 3.910961 10.516602 10.603375 12.619333 11.918875 11.990183 2.102953 14.116755 8.185182 4.692003 5.940692 3.533994 10.114383 10.274033 12.542169 12.710080 0.000000 6.672694 1.017333 3.320717 13.758654 13.579879 4.930328 4.918212 7.209526 6.322734 8.661238 3.982871 3.920425 2.638713 2.607492 9.587795 9.354236 11.511508 10.960481 10.751766 2.117790 12.997449 6.802488 4.481941 4.417639 2.089194 9.344828 8.909978 11.690764 11.387508 1.743158 0.000000 6.529344 2.562172 1.040855 13.951332 14.311702 6.101868 5.248421 7.818191 7.477603 9.212893 3.851166 5.779595 3.342079 4.528422 9.679006 10.309398 11.997666 11.074954 11.624371 1.980769 13.475763 8.322017 3.426004 6.693848 4.690963 9.059798 10.226816 11.518852 12.489905 2.411355 3.558988 0.000000 8.451835 14.855465 13.961410 1.017687 2.687001 9.974051 10.023201 7.611486 8.686944 6.165561 11.294901 11.269453 12.440704 12.414509 5.322319 5.825434 3.398408 3.919518 4.584785 13.782811 2.102130 8.690561 11.538142 11.455280 13.393150 5.943979 6.730240 3.560111 4.708692 15.794593 14.770706 14.958627 0.000000 6.953421 13.427706 12.426304 1.017136 3.322688 8.721963 8.607633 6.341467 7.540709 4.973496 9.818375 10.076775 11.027179 11.128787 3.935546 4.971606 2.644775 2.607749 4.007734 12.314330 2.119155 7.724091 9.982774 10.390005 12.149961 4.413075 5.989634 2.074516 4.510646 14.339947 13.398985 13.404291 1.742109 0.000000 8.833039 14.829886 14.274987 2.559455 1.040948 9.736306 10.125484 7.553216 8.324275 6.109909 11.496213 10.866297 12.453076 12.152431 5.773793 5.260818 3.339673 4.529536 3.860833 13.894767 1.980599 8.027330 11.951447 10.821667 13.021914 6.684133 5.879887 4.719307 3.434427 15.817971 14.609775 15.305731 2.407415 3.559518 0.000000 1.2770953 0.0920853 0.0861475 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= 225 225 225 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 9875 LenP2D= 31229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.40D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1233.50377115269 -1233.49266107860 0.011110074097 -1233.78969953983 -0.297038461234 -1233.78081987450 0.008879665330 -1233.94009325962 -0.159273385123 -1233.94967174320 -0.009578483583 -1233.95091348875 -0.001241745547 -1233.95118462365 -0.000271134899 -1233.95122870012 -0.000044076472 -1233.95123085676 -0.000002156639 -1233.95123580125 -0.000004944493 -1233.95123561099 0.000000190267 -1233.95123609371 -0.000000482723 -1233.95123649104 -0.000000397329 -1233.95123653429 -0.000000043252 -1233.95123653733 -0.000000003041 -1233.95123653758 -0.000000000243 -1233.95123653760 -0.000000000029 -1233.95123653760 0.000000000008 -1233.95123654 19 1.230140398044e+03 -6.036576757721e+03 1.999738354249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 2818572288 MDV= 2356850906 LenX= 2356850906 LenY= 2356789949 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30109965e-01 1.37291558e+00 -1.33042778e+00 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 16 7 7 7 7 6 6 6 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 -0.002195446 -0.072748298 0.000326333 -0.001651044 0.017325404 0.000034931 -0.014393366 -0.004350630 0.000152622 0.008677896 0.000468736 -0.014830992 0.013039463 0.000803560 0.009268270 0.001462662 0.024339844 -0.000027446 0.042357132 -0.007672577 -0.000027135 -0.003944897 0.037026979 -0.000579404 -0.001454092 0.013941917 -0.000133181 0.002340133 0.003680683 -0.001616706 -0.019725425 -0.008006194 0.000071004 -0.002125977 0.006597461 -0.000099297 0.007566021 -0.011328671 0.000114128 -0.017743830 0.029529167 -0.000033050 -0.003804807 -0.000536185 -0.013006353 -0.007496427 -0.000738688 0.011537580 -0.008123358 -0.000778979 -0.008473717 0.008751493 0.000735589 -0.009968855 0.006464725 0.000659871 0.016727107 0.026637313 -0.023838823 -0.000355450 -0.035932258 -0.001993804 0.010432614 -0.002991545 0.004543954 0.000047208 0.008078413 -0.003690316 0.000026610 -0.002107835 0.005488690 0.000008938 0.006572049 0.002301405 -0.000013558 0.005146354 0.000260650 -0.002799081 0.004660970 0.000252161 0.002787785 -0.005658172 -0.000351259 -0.005009755 -0.008979585 -0.000547671 -0.000110688 0.000441395 -0.003041864 0.000026909 -0.001832387 0.004341836 0.000041466 0.011494560 -0.011716064 0.000017808 -0.001636867 -0.000115232 0.002542510 0.003148688 0.000116979 -0.003513550 -0.015041948 -0.000959631 0.006434392 0.072748298 0.012721163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1233.98769545583 -1233.98818434973 -0.000488893900 -1233.98818178159 0.000002568143 -1233.98818669910 -0.000004917513 -1233.98811906566 0.000067633438 -1233.98811827731 0.000000788349 -1233.98811936265 -0.000001085336 -1233.98811947855 -0.000000115905 -1233.98811953520 -0.000000056648 -1233.98811953666 -0.000000001453 -1233.98811953671 -0.000000000056 -1233.98811953677 -0.000000000054 -1233.98811953677 -0.000000000007 -1233.98811954 13 1.228721046409e+03 -5.980712006315e+03 1.972737388867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255871. IVT= 203612 IEndB= 203612 NGot= 2818572288 MDV= 2356850906 LenX= 2356850906 LenY= 2356789949 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74106 1.22731 0.97869 1.00565 1.08617 0.87614 1.79002 1.80096 1.80431 0.21163 0.21021 0.20980 0.59781 0.73523 0.77627 0.32703 0.65315 0.76094 1.15910 0.83135 0.81837 0.73069 0.96476 1.16018 1.01871 0.20687 0.49254 0.27445 1.15982 0.83038 0.88572 0.79717 1.01353 0.91815 0.98292 0.18881 0.29482 0.30520 1.15909 0.83136 0.81806 0.73046 0.97556 0.99783 1.17117 0.21944 0.24671 0.50791 1.15982 0.83038 0.88639 0.79651 0.94935 1.02870 0.93489 0.08373 0.34755 0.35739 1.17435 0.81388 0.75825 0.38155 0.92419 0.86068 0.82841 -0.13178 -0.22925 -0.02872 1.17438 0.81374 0.73485 0.75797 0.88851 0.86076 0.84068 0.03342 0.11008 0.18884 1.17444 0.81379 0.74218 0.70068 0.91336 0.83014 0.82180 -0.06481 0.09389 0.21478 1.17430 0.81396 0.74245 0.56641 0.90462 0.88697 0.84461 0.07693 0.18775 0.21482 1.17436 0.81385 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0.51709 0.26309 0.51514 0.24885 0.51768 0.25607 0.51745 0.26735 0.50814 0.20640 0.49441 0.19207 0.49374 0.19093 0.50591 0.28126 0.49424 0.19128 0.49396 0.19021 0.50602 0.28124 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 33 34 35 S N N N N C C C 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 0.207626 -0.657017 -0.376539 -0.657595 -0.374695 0.648437 -0.403210 -0.240248 -0.412821 0.537555 -0.405708 -0.445258 0.354538 -0.382449 -0.397887 -0.388694 0.358860 -0.378359 -0.381898 0.064215 0.068349 0.253401 0.300023 0.241895 0.219824 0.236002 0.226243 0.215201 0.285456 0.313521 0.315330 0.212837 0.314485 0.315830 0.212747 0.00000 2.59553914e-01 -4.69179313e-01 7.43645654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6597 -1.1925 1.8902 2.3303 -72.0900 -128.2822 -132.8782 25.0199 24.0919 8.7198 38.9935 -17.1987 -21.7948 25.0199 24.0919 8.7198 81.3201 -10.0973 77.5219 -9.3002 -127.6577 42.1682 -16.0150 2.7475 26.0287 -10.4194 -8312.5024 -767.7139 -639.3578 874.2676 878.6737 180.4556 -214.5820 90.7952 -244.0377 -2535.8637 -2575.0427 -208.0211 80.8127 72.8588 78.9003 0 -1233.9881195 4.713E-9 9.312E-5 28.9907159,-12.7868453,-16.2038706,18.6016994,17.9117543,6.4829321 C01 [X(C16H14N4S1)] 0.2595539 -0.4691793 0.7436457 @ 0.000196463 -0.000041760 -0.000058078 -0.000061745 -0.000113893 -0.000114604 0.000085442 -0.000101962 -0.000023620 -0.000155052 -0.000012435 -0.000040521 -0.000020624 0.000005226 -0.000073311 0.000077888 -0.000032860 0.000033999 -0.000200360 -0.000018660 -0.000036546 -0.000296278 0.000311370 0.000317335 0.000076609 -0.000131938 -0.000145050 0.000006916 -0.000104644 -0.000192691 0.000057931 0.000048546 0.000040388 -0.000077638 -0.000003166 -0.000034298 -0.000075621 0.000056088 0.000007029 0.000139211 -0.000177132 -0.000090205 0.000047745 0.000007106 0.000070520 0.000055454 0.000003577 0.000018374 0.000180787 0.000074463 0.000080995 0.000044604 -0.000046287 -0.000103864 -0.000170007 -0.000069993 -0.000055054 -0.000094277 0.000263198 0.000155429 0.000142968 0.000004228 0.000122105 0.000002008 -0.000019756 0.000023802 -0.000008902 0.000008155 0.000008574 0.000007771 -0.000001034 -0.000004412 -0.000084254 0.000021882 0.000032736 -0.000003807 0.000018809 -0.000001268 0.000008297 0.000000406 -0.000022054 -0.000021690 0.000057345 0.000065195 0.000052086 0.000003150 0.000024350 0.000015799 -0.000010066 0.000031297 0.000055992 0.000020162 -0.000041806 -0.000010836 -0.000006133 0.000000695 0.000019948 -0.000023292 -0.000002080 0.000029982 0.000016032 0.000010081 -0.000022813 -0.000004732 -0.000003440 280.2629999999998 AuxInfo=1/0/N:15,16,18,19,12,14,9,11,10,17,6,13,8,7,21,20,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35SNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s6s8;s8;s7;s6;s11;s12s13;s10;s10;;s15s17;s16s17;s2s3s13;s4s5s17;s9;s11;s12;s14;s15;s16;s18;s19;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000145768 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.2629999999998 0 1 AuxInfo=1/0/N:15,16,18,19,12,14,9,11,10,17,6,13,8,7,21,20,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35SNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s6s8;s8;s7;s6;s11;s12s13;s10;s10;;s15s17;s16s17;s2s3s13;s4s5s17;s9;s11;s12;s14;s15;s16;s18;s19;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2734.inp" -scrdir="/scratch/" chk=000145768-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 000145768 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 32 14 14 14 14 12 12 12 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 31.9720718 14.0030740 14.0030740 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 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 0 2 2 2 2 0 0 0 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 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 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| 0.000315 0.000098 0.067182 0.017260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.767369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.2654379873 246 572 246 77 77 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 35 35 35 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 0 0 0 280.2629999999998 AuxInfo=1/0/N:15,16,18,19,12,14,9,11,10,17,6,13,8,7,21,20,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35SNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s6s8;s8;s7;s6;s11;s12s13;s10;s10;;s15s17;s16s17;s2s3s13;s4s5s17;s9;s11;s12;s14;s15;s16;s18;s19;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.552706 0.000000 5.521143 2.422269 0.000000 7.438923 13.838450 12.952105 0.000000 7.869045 13.802787 13.278575 2.421050 0.000000 2.685640 5.132422 5.101328 8.971490 8.701785 0.000000 1.812154 4.859931 4.218373 9.006385 9.115695 1.434509 0.000000 1.835329 7.318122 6.784596 6.603568 6.538093 2.386101 2.583007 0.000000 2.670439 6.569121 6.459633 7.700382 7.287254 1.443624 2.397270 1.388153 0.000000 2.866788 8.783014 8.181093 5.164511 5.106474 3.809922 4.016906 1.467746 2.576391 0.000000 2.874138 3.716526 2.825988 10.278692 10.493248 2.487047 1.401626 3.974981 3.723304 5.387886 0.000000 4.033363 4.299534 4.876746 10.278121 9.827401 1.421571 2.449400 3.758650 2.587158 5.127192 2.858913 0.000000 4.154401 2.457190 2.424528 11.424084 11.429449 2.852392 2.423838 4.910636 4.284054 6.374848 1.416753 2.469163 0.000000 4.597567 2.906908 3.714832 11.409197 11.114951 2.445457 2.796017 4.809827 3.828303 6.251568 2.460356 1.404910 1.428821 0.000000 3.164204 9.592516 8.667421 4.310978 4.867520 4.885364 4.735813 2.523776 3.838478 1.422818 5.990652 6.274410 7.158157 7.263732 0.000000 4.193946 9.603905 9.277089 4.898650 4.228010 4.499386 5.061372 2.517374 3.078036 1.428132 6.461581 5.622920 7.273575 6.902193 2.438796 0.000000 5.499541 11.651478 10.972580 2.459169 2.421721 6.648884 6.866443 4.339731 5.316917 2.872020 8.211885 7.904050 9.244077 9.094141 2.458525 2.456720 0.000000 4.563277 10.989530 10.067310 2.912681 3.714592 6.200003 6.135677 3.815894 5.035427 2.466249 7.398025 7.558221 8.557191 8.611922 1.408202 2.814640 1.418998 0.000000 5.324477 10.994195 10.591168 3.732769 2.831769 5.895430 6.385086 3.806803 4.477828 2.465219 7.778972 7.021576 8.648558 8.303900 2.813312 1.402468 1.420366 2.437069 0.000000 5.373945 1.400588 1.319909 12.765785 12.877341 4.352258 3.784623 6.341625 5.780911 7.794167 2.500135 3.854361 1.500172 2.566432 8.480083 8.746815 10.650581 9.887204 10.111454 0.000000 6.961075 13.148189 12.453636 1.399526 1.320490 8.134038 8.363418 5.838023 6.781085 4.370540 9.703135 9.366012 10.743162 10.577785 3.851188 3.811851 1.499269 2.565462 2.512056 12.147818 0.000000 3.727519 7.169878 7.323972 7.745628 6.992117 2.229084 3.423750 2.182277 1.092640 2.908961 4.679061 2.931376 5.036406 4.312523 4.302612 2.879474 5.297945 5.304937 4.228709 6.531465 6.679265 0.000000 3.127114 4.004721 2.456177 10.530906 10.976093 3.494086 2.202376 4.591541 4.599528 5.903412 1.093748 3.951865 2.157468 3.438602 6.277183 7.103387 8.623264 7.667201 8.351905 2.656699 10.088169 5.616750 0.000000 4.867624 4.959098 5.841978 10.491395 9.788318 2.183701 3.447904 4.225059 2.881350 5.442055 3.954271 1.095491 3.461821 2.175139 6.714138 5.667960 8.060893 7.901629 7.029366 4.739450 9.469876 2.802551 5.047030 0.000000 5.690958 2.615195 4.059226 12.394765 11.982665 3.430867 3.890982 5.816270 4.732029 7.232559 3.452916 2.156849 2.193307 1.095961 8.298266 7.779521 10.042812 9.627115 9.178395 2.799401 11.512687 5.052798 4.338898 2.485174 0.000000 2.692696 9.239725 8.074891 4.958179 5.829784 4.905237 4.440231 2.751799 4.130611 2.184287 5.546210 6.322370 6.823878 7.138677 1.096262 3.438396 3.443536 2.165025 3.909270 8.039601 4.728157 4.811866 5.660518 6.918714 8.209887 0.000000 4.556630 9.259977 9.206230 5.848091 4.859044 4.196464 5.040826 2.741570 2.772780 2.189898 6.420771 5.115099 7.039050 6.468658 3.437602 1.094945 3.439704 3.909399 2.157546 8.534810 4.669228 2.221504 7.194702 4.978544 7.249349 4.354561 0.000000 5.112316 11.646809 10.536055 2.633061 4.085445 7.038034 6.805037 4.678379 5.969065 3.444022 7.980273 8.427099 9.218931 9.400645 2.155984 3.910015 2.193472 1.096492 3.441589 10.478558 2.817121 6.324021 8.118078 8.843840 10.442135 2.461261 5.004920 0.000000 6.318235 11.701927 11.458211 4.021821 2.456989 6.600689 7.242402 4.699292 5.160416 3.464937 8.642536 7.604624 9.415420 8.942690 3.907037 2.184160 2.155689 3.416612 1.094097 10.898866 2.666930 4.707215 9.281257 7.468856 9.747269 5.002780 2.506388 4.333308 0.000000 7.432783 1.017677 2.688762 14.776956 14.792942 6.135087 5.790468 8.289079 7.574649 9.752413 4.569243 5.308940 3.397151 3.910961 10.516602 10.603375 12.619333 11.918875 11.990183 2.102953 14.116755 8.185182 4.692004 5.940692 3.533995 10.114383 10.274033 12.542169 12.710080 0.000000 6.672695 1.017333 3.320717 13.758655 13.579879 4.930329 4.918213 7.209527 6.322734 8.661239 3.982872 3.920426 2.638714 2.607492 9.587795 9.354236 11.511508 10.960482 10.751767 2.117791 12.997449 6.802488 4.481941 4.417639 2.089195 9.344828 8.909979 11.690765 11.387508 1.743158 0.000000 6.529344 2.562172 1.040855 13.951332 14.311702 6.101868 5.248421 7.818192 7.477603 9.212893 3.851166 5.779595 3.342079 4.528422 9.679006 10.309398 11.997666 11.074954 11.624372 1.980768 13.475763 8.322017 3.426004 6.693847 4.690964 9.059798 10.226816 11.518852 12.489905 2.411355 3.558988 0.000000 8.451835 14.855465 13.961411 1.017687 2.687002 9.974052 10.023201 7.611486 8.686944 6.165560 11.294901 11.269453 12.440705 12.414510 5.322320 5.825434 3.398408 3.919519 4.584785 13.782812 2.102130 8.690560 11.538142 11.455280 13.393149 5.943980 6.730240 3.560111 4.708692 15.794594 14.770707 14.958628 0.000000 6.953422 13.427706 12.426304 1.017136 3.322688 8.721963 8.607633 6.341467 7.540710 4.973496 9.818375 10.076775 11.027180 11.128788 3.935547 4.971607 2.644775 2.607749 4.007734 12.314330 2.119155 7.724091 9.982774 10.390006 12.149961 4.413075 5.989634 2.074517 4.510646 14.339948 13.398986 13.404292 1.742109 0.000000 8.833039 14.829886 14.274986 2.559455 1.040948 9.736306 10.125483 7.553216 8.324275 6.109909 11.496212 10.866296 12.453076 12.152431 5.773793 5.260818 3.339673 4.529536 3.860832 13.894767 1.980599 8.027329 11.951447 10.821667 13.021913 6.684133 5.879887 4.719307 3.434427 15.817970 14.609775 15.305731 2.407414 3.559518 0.000000 C16H14N4S 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 0 0 0 280.2629999999998 AuxInfo=1/0/N:15,16,18,19,12,14,9,11,10,17,6,13,8,7,21,20,5,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2/rA:35SNN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1s6;s1;s6s8;s8;s7;s6;s11;s12s13;s10;s10;;s15s17;s16s17;s2s3s13;s4s5s17;s9;s11;s12;s14;s15;s16;s18;s19;s2;s2;s3;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2770951 0.0920853 0.0861475 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= 12561 NPrTT= 64028 LenC2= 9875 LenP2D= 31229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.40D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1233.56113962851 -1233.39517535113 0.165964277387 -1233.77490032223 -0.379724971098 -1233.87580212723 -0.100901805006 -1233.97542664062 -0.099624513394 -1233.98580205783 -0.010375417206 -1233.98785785280 -0.002055794975 -1233.98800632052 -0.000148467714 -1233.98806034383 -0.000054023310 -1233.98806350199 -0.000003158159 -1233.98812029856 -0.000056796575 -1233.98812576421 -0.000005465644 -1233.98812281778 0.000002946423 -1233.98812616595 -0.000003348167 -1233.98812627865 -0.000000112699 -1233.98812628035 -0.000000001701 -1233.98812628042 -0.000000000065 -1233.98812628044 -0.000000000028 -1233.98812628044 0.000000000007 -1233.98812628 19 1.228720948362e+03 -5.980711532966e+03 1.972737020336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.64D+03 3.24D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.93D+02 3.66D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.23D+00 9.76D-02. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.10D-04 1.90D-03. 88 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.90D-07 3.28D-05. 20 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.90D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.65D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.003 1.124 218.769 0.686 1.571 88.230 888.496 13.440 549.501 1.301 5.510 136.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3195.100S 2017-07-21T13:16:20.000+02:00 -88.11278 -14.01874 -14.01750 -13.96532 -13.96344 -9.98075 -9.97930 -9.94830 -9.94145 -9.93310 -9.92520 -9.92295 -9.92251 -9.91784 -9.91527 -9.91493 -9.91468 -9.91451 -9.91252 -9.91075 -9.90623 -7.71430 -5.73653 -5.73192 -5.72500 -0.86883 -0.86740 -0.81892 -0.78868 -0.77610 -0.77470 -0.75822 -0.70881 -0.70371 -0.68340 -0.66297 -0.65262 -0.60542 -0.57435 -0.55880 -0.54713 -0.53247 -0.51653 -0.50727 -0.49521 -0.48786 -0.47186 -0.46963 -0.44803 -0.43851 -0.41897 -0.41172 -0.39972 -0.39685 -0.38283 -0.38156 -0.37617 -0.36665 -0.35658 -0.35355 -0.33953 -0.33223 -0.32661 -0.32184 -0.31872 -0.30495 -0.29300 -0.28753 -0.25856 -0.24353 -0.23486 -0.21036 -0.20825 -0.20781 -0.20431 -0.19847 -0.18650 -0.09227 -0.05289 -0.04363 -0.04003 -0.01536 -0.00963 0.02805 0.03783 0.04707 0.04838 0.05104 0.08416 0.08718 0.09570 0.10756 0.10896 0.11080 0.11582 0.12394 0.12830 0.14226 0.15894 0.16456 0.17198 0.17643 0.18727 0.19705 0.20461 0.20580 0.21101 0.21337 0.22214 0.22967 0.24225 0.24358 0.25464 0.26259 0.27073 0.27720 0.28487 0.29225 0.29655 0.30168 0.30505 0.31944 0.32504 0.33397 0.33680 0.34228 0.34615 0.34925 0.35387 0.36326 0.36743 0.36983 0.37147 0.37522 0.38341 0.38927 0.39235 0.39304 0.39430 0.40079 0.40340 0.40935 0.41398 0.42091 0.42620 0.43090 0.43720 0.44212 0.44788 0.45277 0.45369 0.46288 0.47765 0.48548 0.49463 0.49964 0.50778 0.51493 0.52339 0.52909 0.53443 0.54670 0.56055 0.57890 0.59242 0.59741 0.60324 0.61390 0.61859 0.63068 0.64410 0.65174 0.66220 0.67246 0.68059 0.70006 0.71741 0.72525 0.74662 0.76392 0.77841 0.78746 0.80296 0.83547 0.84337 0.86892 0.89598 0.90985 0.91688 0.92228 0.93016 0.95062 0.95542 0.97071 0.97684 0.97992 1.00740 1.00937 1.02807 1.04631 1.05750 1.07353 1.08202 1.09730 1.10087 1.11669 1.14211 1.17051 1.20477 1.20760 1.22465 1.27101 1.30563 1.31142 1.34584 1.36394 1.40566 1.43738 1.46692 1.47663 1.49980 5.10212 5.15138 5.29552 7.57785 22.25902 22.39746 22.49611 22.51041 22.54646 22.57079 22.57579 22.59836 22.64868 22.65270 22.69660 22.73765 22.75144 22.75372 22.78570 22.80257 31.44063 31.44208 31.54776 31.54892 191.86426 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 33 34 35 S N N N N C C C 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 0.207709 -0.657045 -0.376500 -0.657595 -0.374708 0.648358 -0.403163 -0.240309 -0.412770 0.537608 -0.405758 -0.445117 0.354384 -0.382401 -0.397889 -0.388735 0.358917 -0.378382 -0.381937 0.064214 0.068338 0.253383 0.300054 0.241855 0.219815 0.235976 0.226231 0.215196 0.285447 0.313539 0.315348 0.212834 0.314494 0.315842 0.212765 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 17 18 19 20 21 S N N N N C C C C C C C C C C C C C C C C 0.207709 -0.028157 -0.163666 -0.027258 -0.161942 0.648358 -0.403163 -0.240309 -0.159387 0.537608 -0.105704 -0.203262 0.354384 -0.162586 -0.161913 -0.162505 0.358917 -0.163186 -0.096490 0.064214 0.068338 0.00000 2.62251462e-01 1.15597214e-01 8.70637664e-01 5.14002723e+02 1.12373112e+00 2.18768722e+02 6.86252640e-01 1.57051112e+00 8.82298117e+01 -3.6459 -0.0020 -0.0011 0.0013 3.5194 6.6319 17.3032 28.4178 52.7213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2631 28.3950 52.7096 57.8116 62.0340 77.5358 138.8610 159.1161 191.0703 197.2561 210.1114 244.2670 302.5715 330.1768 338.6442 395.0449 399.0793 413.2859 416.5158 427.0170 437.0321 445.6843 451.9776 467.4456 481.7879 497.8797 508.9360 544.3931 558.7423 578.3416 585.5035 626.5731 646.4868 661.2478 673.3248 683.4203 743.8433 748.4243 759.8505 771.1175 806.1593 811.5915 823.1935 838.7575 860.3934 867.7442 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