Gaussian 09 GINC-KIMIK2032 CBGUSER 000177746 EM64L-G09RevD.01 14-Sep-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 224.17329999999987 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,5,8,7,6,4,9,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s4;s1s2s5;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s5;s5;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29433.inp" -scrdir="/scratch/" chk=000177746.chk nprocshared=4 mem=7GB #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 000177746 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 16 14 14 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 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 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 0 2 2 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 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 9 6 9 21 4 7 5 8 9 19 20 7 10 11 12 13 14 22 15 23 16 24 17 25 15 26 27 18 28 18 29 30 1.232 1.4128 1.3764 1.0172 1.294 1.4071 1.5031 1.4879 1.5026 1.0975 1.0932 1.409 1.4068 1.4075 1.3917 1.3918 1.3934 1.0884 1.3946 1.089 1.3948 1.0855 1.3949 1.0867 1.3875 1.0858 1.0859 1.3948 1.0861 1.3949 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 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 6 6 9 4 3 3 5 4 4 4 9 9 19 2 2 7 3 3 6 4 4 12 1 1 2 6 6 14 7 7 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 4 4 4 5 5 5 5 5 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 9 21 21 7 5 8 8 9 19 20 19 20 20 7 10 10 6 11 11 12 13 13 2 5 5 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 127.92 116.1174 115.7747 123.2635 122.5086 118.6672 118.8238 112.1371 108.7657 112.5199 108.9601 109.2325 104.9249 125.0418 115.4047 119.5439 126.1549 115.1673 118.1986 119.7795 119.7758 120.4447 122.5084 121.011 116.3651 121.0844 120.4456 118.4483 121.7102 119.7673 118.5023 119.7829 122.2525 117.9364 119.7679 121.5155 118.715 119.6812 120.1063 120.2124 119.6994 120.071 120.2137 120.0018 120.0272 119.9695 120.007 120.0171 119.9759 119.9958 120.0051 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 21 21 6 6 21 21 7 7 4 4 3 3 3 8 8 8 3 3 5 5 4 4 19 19 20 20 2 2 10 10 2 2 7 7 3 3 6 6 4 4 13 13 4 4 12 12 6 6 22 22 7 7 23 23 8 8 24 24 8 8 25 25 10 10 26 26 12 12 28 28 13 13 29 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 17 17 17 17 6 6 6 6 9 9 9 9 4 4 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 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 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 10 7 10 1 5 1 5 5 8 6 11 9 19 20 9 19 20 12 13 12 13 1 2 1 2 1 2 3 11 3 11 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 15 26 15 26 14 27 14 27 18 28 18 28 18 29 18 29 11 27 11 27 17 30 17 30 16 30 16 30 -24.5932 156.5419 160.638 -18.2269 175.2466 -8.6267 -9.9694 166.1574 1.1251 -179.1215 40.9256 -147.2095 -66.272 54.3038 170.1106 113.9749 -125.4493 -9.6425 150.2423 -29.7856 -29.995 149.977 -117.6771 66.1339 121.8597 -54.3293 7.7629 -168.426 -10.1627 178.1932 168.6587 -2.9854 -177.9431 0.3374 3.1252 -178.5943 -171.6994 6.6369 0.8516 179.1879 179.9839 -1.9874 0.012 178.0408 -179.9785 -0.4578 -0.0066 179.5141 -1.0105 178.8635 -179.3246 0.5495 1.2472 179.8001 -177.1094 1.4435 -0.0141 179.5499 -178.1271 1.4369 0.0033 179.9148 -179.5308 0.3807 -1.1704 -179.7212 178.9556 0.4048 0.0108 179.9165 -179.5535 0.3523 -0.0053 -179.9111 -179.9169 0.1773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7891 LenP2D= 26398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00627 0.01142 0.01331 0.01395 0.01734 0.01847 0.01902 0.01934 0.01959 0.02063 0.02081 0.02091 0.02145 0.02157 0.02157 0.02158 0.02165 0.02176 0.02188 0.02198 0.02210 0.02227 0.02260 0.02535 0.03630 0.05998 0.07464 0.09365 0.10936 0.14225 0.15895 0.15953 0.15998 0.15999 0.16000 0.16002 0.16006 0.16023 0.16124 0.19524 0.21138 0.21869 0.22000 0.22005 0.22376 0.23094 0.23677 0.23980 0.24381 0.25010 0.25045 0.29339 0.31345 0.32236 0.34051 0.34182 0.34931 0.35023 0.35110 0.35205 0.35260 0.35270 0.35284 0.35301 0.35492 0.37707 0.39904 0.40234 0.41276 0.42317 0.42728 0.43308 0.44297 0.44833 0.45620 0.46050 0.46226 0.46400 0.47053 0.47772 0.48058 0.51505 0.66163 0.84479 RFO step: Lambda=-4.52062806D-07. 1 2 0.00088256 0.00000054 0.00000393 0.00000392 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 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 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 2.38639 2.69103 2.64575 1.93774 2.49176 2.65839 2.88983 2.80890 2.88754 2.09306 2.07268 2.72451 2.68675 2.69733 2.68871 2.69221 2.65565 2.07329 2.65154 2.06820 2.66814 2.06928 2.65944 2.06750 2.68216 2.06908 2.06884 2.67063 2.06997 2.67773 2.07048 2.07062 2.23734 2.04499 1.99254 2.15457 2.10603 2.07691 2.10025 1.89534 1.88610 1.97590 1.90369 1.90010 1.90169 2.14178 2.05255 2.08606 2.18166 2.03670 2.05862 2.12351 2.08516 2.07423 2.12563 2.17234 1.98501 2.11500 2.07306 2.09497 2.12718 2.04021 2.11565 2.10113 2.10408 2.07731 2.10449 2.06140 2.11729 2.08970 2.09188 2.10161 2.08916 2.09565 2.09816 2.09987 2.08838 2.09493 2.09793 2.09175 2.09350 2.08858 2.09700 2.09760 -0.68894 2.53335 2.59994 -0.46095 -3.11480 0.04742 -0.11681 3.04541 0.13495 -3.00953 0.65743 -2.60648 -1.32081 0.74200 2.84997 1.82371 -2.39666 -0.28870 2.86287 -0.25326 -0.28160 2.88546 -1.97243 1.14790 2.25912 -0.90374 0.18602 -2.97683 -0.06224 -3.08012 2.99716 -0.02072 3.09422 -0.06656 0.03066 -3.13013 -3.03826 0.08532 -0.01005 3.11353 -3.12276 -0.02081 -0.00648 3.09547 3.13336 -0.00785 0.01652 -3.12469 -0.00945 3.13215 -3.13161 0.00999 0.03139 -3.13251 -3.09142 0.02787 -0.00798 3.12886 -3.11054 0.02631 -0.01210 3.13069 3.12910 -0.01130 -0.02147 -3.14072 3.12011 0.00086 0.01256 -3.13378 -3.12426 0.01258 -0.00255 -3.13939 3.13785 0.00101 0.00005 -0.00001 0.00002 0.00003 0.00004 0.00011 -0.00013 0.00003 0.00009 0.00002 0.00007 0.00004 0.00001 -0.00002 -0.00004 0.00009 0.00007 0.00001 0.00005 0.00001 0.00003 0.00007 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00005 0.00002 0.00002 0.00007 -0.00004 -0.00003 0.00000 0.00001 0.00019 -0.00020 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00016 0.00017 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 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 0.00002 0.00000 0.00001 -0.00002 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00017 -0.00008 -0.00011 0.00002 -0.00003 0.00015 -0.00003 -0.00009 -0.00003 0.00000 0.00006 -0.00003 0.00007 0.00006 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00009 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00014 0.00004 -0.00014 -0.00001 0.00031 0.00019 -0.00051 0.00021 -0.00008 -0.00028 0.00009 -0.00011 0.00018 0.00011 -0.00001 -0.00010 0.00017 -0.00022 0.00005 -0.00042 0.00029 0.00014 -0.00008 -0.00013 0.00022 0.00006 -0.00006 0.00000 0.00005 -0.00013 0.00009 -0.00007 -0.00020 0.00028 -0.00009 0.00003 0.00006 0.00003 -0.00003 0.00000 -0.00008 0.00006 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00097 0.00099 0.00055 0.00057 -0.00037 -0.00092 0.00005 -0.00050 -0.00029 -0.00051 -0.00024 -0.00024 0.00080 0.00098 0.00098 0.00102 0.00120 0.00120 -0.00039 -0.00088 -0.00060 -0.00109 -0.00062 -0.00005 -0.00070 -0.00013 -0.00091 -0.00033 -0.00005 -0.00003 -0.00006 -0.00004 0.00005 0.00007 0.00006 0.00007 -0.00001 -0.00009 0.00000 -0.00008 -0.00012 0.00009 0.00036 0.00058 0.00015 0.00036 -0.00032 -0.00011 -0.00003 0.00005 -0.00004 0.00004 0.00003 0.00005 0.00012 0.00013 -0.00018 -0.00009 -0.00038 -0.00029 0.00010 0.00004 -0.00013 -0.00019 -0.00002 -0.00003 -0.00010 -0.00011 -0.00005 0.00014 -0.00014 0.00005 0.00010 -0.00010 0.00015 -0.00004 -0.00013 -0.00001 0.00010 0.00006 0.00004 0.00016 -0.00029 0.00031 0.00028 0.00005 0.00010 0.00005 -0.00006 -0.00014 -0.00003 0.00012 0.00015 0.00003 0.00014 0.00001 0.00009 0.00005 0.00003 -0.00006 -0.00003 0.00002 0.00005 -0.00002 0.00004 0.00008 0.00003 0.00004 0.00021 -0.00026 0.00000 0.00021 -0.00023 0.00028 -0.00005 0.00014 0.00013 0.00012 0.00008 -0.00054 0.00008 -0.00021 0.00004 0.00017 -0.00008 0.00026 -0.00014 0.00005 0.00017 -0.00021 -0.00005 0.00025 -0.00019 -0.00008 0.00008 0.00000 0.00008 0.00013 -0.00021 0.00016 -0.00007 -0.00010 0.00011 -0.00013 0.00002 -0.00005 -0.00001 0.00005 0.00001 -0.00014 0.00013 0.00000 -0.00007 0.00007 0.00003 -0.00005 0.00002 -0.00008 0.00004 0.00004 -0.00011 -0.00014 0.00031 0.00029 0.00031 0.00030 -0.00012 -0.00014 -0.00035 0.00084 0.00037 0.00069 0.00010 0.00035 0.00061 -0.00110 -0.00085 -0.00059 0.00010 -0.00025 0.00129 0.00093 0.00003 0.00004 -0.00024 -0.00023 -0.00008 -0.00006 -0.00012 -0.00047 -0.00010 -0.00046 0.00027 0.00020 0.00026 0.00019 0.00014 0.00002 0.00044 0.00032 -0.00018 -0.00031 0.00017 0.00005 0.00002 0.00024 -0.00032 -0.00011 -0.00003 0.00012 0.00004 0.00019 -0.00022 0.00011 -0.00010 0.00023 0.00005 -0.00001 0.00017 0.00012 0.00025 0.00008 0.00002 -0.00014 0.00001 -0.00032 -0.00014 -0.00047 -0.00013 0.00001 -0.00007 0.00007 -0.00002 -0.00016 0.00014 0.00000 0.00004 -0.00008 -0.00001 0.00007 0.00001 0.00030 -0.00032 0.00022 0.00025 0.00005 0.00016 0.00001 0.00001 -0.00008 -0.00004 0.00012 0.00013 0.00003 0.00011 0.00001 0.00005 0.00013 0.00007 -0.00004 0.00001 0.00003 0.00004 0.00005 0.00004 0.00008 0.00004 0.00004 0.00037 -0.00023 -0.00015 0.00021 0.00009 0.00047 -0.00056 0.00035 0.00005 -0.00017 0.00017 -0.00065 0.00026 -0.00008 0.00002 0.00007 0.00009 0.00003 -0.00009 -0.00036 0.00046 -0.00007 -0.00014 0.00010 0.00005 -0.00002 0.00002 0.00000 0.00013 -0.00001 -0.00012 0.00009 -0.00027 0.00018 0.00002 -0.00009 0.00008 -0.00002 -0.00003 0.00005 -0.00007 -0.00008 0.00015 -0.00001 -0.00007 0.00008 0.00003 -0.00006 0.00004 -0.00005 0.00002 0.00003 0.00085 0.00085 0.00087 0.00086 -0.00005 -0.00062 -0.00007 -0.00064 -0.00063 0.00033 0.00014 0.00045 0.00090 0.00133 0.00159 -0.00008 0.00035 0.00061 -0.00028 -0.00113 0.00068 -0.00016 -0.00058 0.00000 -0.00094 -0.00036 -0.00098 -0.00039 -0.00017 -0.00050 -0.00017 -0.00050 0.00032 0.00026 0.00032 0.00026 0.00013 -0.00007 0.00044 0.00024 -0.00031 -0.00022 0.00054 0.00062 0.00017 0.00060 -0.00065 -0.00021 -0.00006 0.00017 0.00000 0.00023 -0.00019 0.00016 0.00001 0.00036 -0.00013 -0.00010 -0.00021 -0.00017 0.00035 0.00012 -0.00010 -0.00033 -0.00001 -0.00035 -0.00024 -0.00058 -0.00018 0.00015 -0.00021 0.00012 0.00007 -0.00026 0.00030 -0.00003 2.38643 2.69095 2.64574 1.93781 2.49177 2.65869 2.88951 2.80912 2.88779 2.09311 2.07283 2.72453 2.68676 2.69725 2.68867 2.69234 2.65578 2.07332 2.65165 2.06821 2.66819 2.06941 2.65951 2.06745 2.68217 2.06910 2.06889 2.67068 2.07001 2.67780 2.07051 2.07067 2.23771 2.04476 1.99240 2.15478 2.10612 2.07738 2.09969 1.89570 1.88615 1.97573 1.90387 1.89945 1.90195 2.14170 2.05257 2.08613 2.18175 2.03674 2.05853 2.12315 2.08562 2.07416 2.12549 2.17245 1.98506 2.11498 2.07308 2.09497 2.12731 2.04020 2.11553 2.10122 2.10381 2.07749 2.10451 2.06130 2.11737 2.08968 2.09185 2.10166 2.08909 2.09557 2.09831 2.09986 2.08830 2.09501 2.09795 2.09169 2.09354 2.08853 2.09701 2.09763 -0.68809 2.53420 2.60081 -0.46009 -3.11485 0.04680 -0.11687 3.04478 0.13432 -3.00920 0.65756 -2.60603 -1.31990 0.74334 2.85156 1.82363 -2.39631 -0.28809 2.86259 -0.25438 -0.28092 2.88530 -1.97301 1.14790 2.25818 -0.90409 0.18504 -2.97723 -0.06241 -3.08062 2.99699 -0.02122 3.09454 -0.06630 0.03098 -3.12986 -3.03813 0.08525 -0.00961 3.11377 -3.12307 -0.02103 -0.00595 3.09609 3.13353 -0.00724 0.01587 -3.12491 -0.00951 3.13232 -3.13162 0.01022 0.03120 -3.13235 -3.09140 0.02823 -0.00811 3.12876 -3.11074 0.02614 -0.01175 3.13081 3.12900 -0.01163 -0.02148 -3.14107 3.11987 0.00028 0.01238 -3.13363 -3.12447 0.01269 -0.00248 -3.13964 3.13815 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000040 0.003206 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.972524e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 9 6 9 21 4 7 5 8 9 19 20 7 10 11 12 13 14 22 15 23 16 24 17 25 15 26 27 18 28 18 29 30 1.2628 1.424 1.4001 1.0254 1.3186 1.4068 1.5292 1.4864 1.528 1.1076 1.0968 1.4418 1.4218 1.4274 1.4228 1.4247 1.4053 1.0971 1.4031 1.0944 1.4119 1.095 1.4073 1.0941 1.4193 1.0949 1.0948 1.4132 1.0954 1.417 1.0956 1.0957 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 9 4 3 3 5 4 4 4 9 9 19 2 2 7 3 3 6 4 4 12 1 1 2 6 6 14 7 7 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 2 2 2 3 4 4 4 5 5 5 5 5 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 9 21 21 7 5 8 8 9 19 20 19 20 20 7 10 10 6 11 11 12 13 13 2 5 5 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 18 28 28 18 29 29 17 30 30 128.1902 117.1692 114.1643 123.448 120.6664 118.9981 120.3353 108.5952 108.0657 113.2106 109.0735 108.8679 108.9586 122.7151 117.6024 119.5226 125.0001 116.6943 117.9504 121.6684 119.4711 118.8448 121.7897 124.466 113.7327 121.1804 118.7775 120.033 121.8786 116.8953 121.2178 120.3857 120.5548 119.0212 120.5786 118.1094 121.3119 119.7307 119.8561 120.4131 119.7002 120.0716 120.2158 120.3135 119.6553 120.0307 120.2024 119.8486 119.949 119.6665 120.1492 120.1837 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 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 9 9 21 21 6 6 21 21 7 7 4 4 3 3 3 8 8 8 3 3 5 5 4 4 19 19 20 20 2 2 10 10 2 2 7 7 3 3 6 6 4 4 13 13 4 4 12 12 6 6 22 22 7 7 23 23 8 8 24 24 8 8 25 25 10 10 26 26 12 12 28 28 13 13 29 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 17 17 17 6 6 6 6 9 9 9 9 4 4 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 7 7 7 7 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 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 10 7 10 1 5 1 5 5 8 6 11 9 19 20 9 19 20 12 13 12 13 1 2 1 2 1 2 3 11 3 11 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 15 26 15 26 14 27 14 27 18 28 18 28 18 29 18 29 11 27 11 27 17 30 17 30 16 30 16 -39.4734 145.1503 148.9657 -26.4105 -178.465 2.7169 -6.6925 174.4894 7.7321 -172.4333 37.6677 -149.3403 -75.6767 42.5137 163.291 104.491 -137.3186 -16.5413 164.0302 -14.5105 -16.1347 165.3246 -113.0118 65.7697 129.4381 -51.7804 10.6584 -170.56 -3.5662 -176.478 171.7246 -1.1871 177.286 -3.8135 1.7564 -179.3431 -174.0795 4.8884 -0.5759 178.392 -178.921 -1.1924 -0.3714 177.3572 179.5284 -0.4497 0.9464 -179.0317 -0.5415 179.4591 -179.4283 0.5722 1.7985 -179.4796 -177.1252 1.5967 -0.4574 179.2705 -178.2206 1.5073 -0.693 179.3752 179.2844 -0.6474 -1.2301 -179.9502 178.7693 0.0493 0.7199 -179.5525 -179.007 0.7206 -0.1461 -179.8736 179.7856 -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 = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,5,8,7,6,4,9,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s4;s1s2s5;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s5;s5;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287988 0.000000 4.187944 3.057120 0.000000 3.424847 3.042002 1.294040 0.000000 2.383949 2.447283 2.454507 1.503121 0.000000 3.616398 1.412755 2.510880 3.048998 2.926921 0.000000 4.310055 2.503381 1.407115 2.377385 2.875186 1.408975 0.000000 4.192964 4.366175 2.394891 1.487854 2.574786 4.491223 3.726427 0.000000 1.232004 1.376381 3.090280 2.493880 1.502617 2.506056 3.105180 3.588363 0.000000 4.649076 2.383360 3.757269 4.432641 4.238137 1.406840 2.432945 5.877325 3.676607 0.000000 5.695924 3.750916 2.376036 3.533371 4.154814 2.416710 1.407511 4.718761 4.483641 2.768559 0.000000 3.954016 4.829295 3.601206 2.491469 2.978207 5.312643 4.824235 1.391712 3.765037 6.718590 5.960718 0.000000 5.558497 5.463688 2.864747 2.491538 3.792136 5.306036 4.252219 1.391846 4.867679 6.611941 4.901314 2.416015 0.000000 5.954956 3.682673 4.214464 5.138896 5.187446 2.438247 2.821973 6.539347 4.897144 1.393420 2.405711 7.562125 7.033344 0.000000 6.393682 4.214805 3.677130 4.776052 5.150633 2.806917 2.447323 6.050728 5.222063 2.404490 1.394574 7.236801 6.293250 1.387521 0.000000 5.202740 6.202233 4.767101 3.772497 4.349132 6.660957 6.078007 2.410538 5.134686 8.065504 7.116892 1.394789 2.789802 8.858197 8.441491 0.000000 6.506190 6.708021 4.238345 3.772514 4.942166 6.655718 5.634780 2.410528 5.990277 7.976928 6.256490 2.789585 1.394857 8.411355 7.648108 2.415904 0.000000 6.357442 7.021850 5.022306 4.271355 5.166520 7.239249 6.417322 2.783501 6.100781 8.619733 7.242807 2.415858 2.416109 9.233197 8.620993 1.394777 1.394928 0.000000 3.093405 2.684860 2.730986 2.127288 1.097524 2.846910 2.788511 3.312600 2.129336 3.974267 3.861193 3.893838 4.324949 4.786890 4.734927 5.211008 5.540516 5.909535 0.000000 2.501557 3.346740 3.351415 2.170974 1.093188 3.997135 3.943543 2.662422 2.129577 5.278288 5.185065 2.614286 3.934408 6.252482 6.209902 3.874172 4.863476 4.839286 1.737136 0.000000 2.489630 1.017206 4.015207 4.021575 3.350617 2.072633 3.358483 5.281517 2.036351 2.513162 4.479758 5.617525 6.407512 3.901725 4.703265 6.963799 7.615395 7.855852 3.575349 4.131032 0.000000 4.665428 2.586595 4.664110 5.179089 4.754390 2.171525 3.423663 6.616663 3.910627 1.088378 3.856759 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0.21313 0.51600 0.21713 0.51972 0.24256 0.51963 0.24231 0.52018 0.24363 0.52033 0.24501 0.52028 0.24340 1.4036 1.5524 1.1316 2.3792 -80.4125 -107.1593 -107.4050 -3.7776 -0.9611 0.8631 17.9131 -8.8337 -9.0794 -3.7776 -0.9611 0.8631 4.8270 71.8318 1.6303 9.6238 -4.5471 -19.2832 3.3602 -10.1977 3.4845 8.7787 -4414.9170 -1620.1566 -191.6046 -23.4556 22.4064 -23.2361 5.3978 -4.3686 -3.6098 -937.4528 -983.9357 -289.8184 24.2863 -4.6194 -8.9122 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 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,5,8,7,6,4,9,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s4;s1s2s5;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s5;s5;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327605 0.000000 4.252263 3.019504 0.000000 3.437907 2.978366 1.318584 0.000000 2.472566 2.452974 2.476715 1.529232 0.000000 3.672099 1.424034 2.526710 3.051669 2.909565 0.000000 4.396959 2.515107 1.406758 2.400506 2.882287 1.441750 0.000000 4.108333 4.232344 2.418337 1.486404 2.616105 4.467373 3.743656 0.000000 1.262824 1.400071 3.130793 2.482669 1.528020 2.540361 3.168527 3.511482 0.000000 4.703079 2.434229 3.791844 4.450988 4.208898 1.421768 2.473914 5.875846 3.710403 0.000000 5.799664 3.786520 2.412554 3.598570 4.174357 2.458685 1.427367 4.803532 4.562703 2.811586 0.000000 3.912671 4.789596 3.705893 2.540548 3.028564 5.367064 4.913742 1.422804 3.741301 6.785757 6.094676 0.000000 5.446762 5.278723 2.843967 2.514502 3.899652 5.254093 4.246216 1.424659 4.788358 6.590283 4.991996 2.451497 0.000000 6.024777 3.736370 4.258893 5.180129 5.165106 2.462765 2.860517 6.581384 4.945639 1.405309 2.440646 7.661198 7.073464 0.000000 6.487980 4.266884 3.717559 4.832780 5.147021 2.845362 2.474185 6.125924 5.291450 2.442901 1.403134 7.361004 6.379635 1.419339 0.000000 5.134292 6.135767 4.865715 3.830918 4.435156 6.706415 6.165035 2.459706 5.104257 8.127234 7.260990 1.411920 2.824460 8.961881 8.577766 0.000000 6.379624 6.523952 4.245424 3.811292 5.065582 6.615262 5.646232 2.459694 5.912688 7.963679 6.362504 2.827289 1.407314 8.463786 7.750762 2.446924 0.000000 6.254162 6.895346 5.087783 4.331066 5.287271 7.249052 6.477543 2.844932 6.049534 8.651819 7.381286 2.450514 2.448416 9.322579 8.754204 1.413238 1.416992 0.000000 3.216901 2.664165 2.666969 2.148447 1.107597 2.710702 2.671911 3.409273 2.160492 3.810089 3.748500 3.988604 4.526670 4.617248 4.585514 5.366096 5.771507 6.126750 0.000000 2.604540 3.365737 3.380927 2.205362 1.096813 3.981920 3.950440 2.745674 2.149839 5.241182 5.197679 2.671485 4.114002 6.216600 6.193496 3.995995 5.069176 5.026843 1.794193 0.000000 2.491653 1.025407 3.949229 3.929555 3.371263 2.100680 3.367026 5.079584 2.046224 2.620773 4.519157 5.514703 6.118111 4.003150 4.783199 6.808998 7.306392 7.612466 3.609081 4.170119 0.000000 4.676154 2.627987 4.688388 5.171190 4.698970 2.174168 3.462513 6.575250 3.907351 1.097136 3.908713 7.331205 7.409188 2.173005 3.439343 8.687243 8.752143 9.328377 4.354398 5.647220 2.417185 0.000000 6.492261 4.662105 2.571528 3.791205 4.633569 3.436653 2.156042 4.755621 5.259363 3.905288 1.094444 6.133579 4.656021 3.442262 2.181381 7.168161 5.952018 7.097199 4.257915 5.566521 5.457975 5.002316 0.000000 3.121814 4.436247 4.060022 2.778661 2.684907 5.236829 5.059275 2.192595 3.196310 6.615134 6.353529 1.095013 3.450955 7.628303 7.513310 2.166258 3.921754 3.434718 3.697699 2.091310 5.079700 7.022063 6.558161 0.000000 5.911541 5.297486 2.490497 2.691628 4.192459 4.988600 3.792130 2.166890 5.073696 6.214405 4.272417 3.433409 1.094072 6.501494 5.657472 3.918258 2.185837 3.448465 4.621681 4.627479 6.156901 7.128567 3.786228 4.344839 0.000000 6.861683 4.602770 5.352888 6.263076 6.167393 3.450869 3.955404 7.671602 5.855273 2.169263 3.435232 8.731187 8.161674 1.094908 2.187866 10.040996 9.548774 10.413185 5.575515 7.196793 4.702012 2.499512 4.354177 8.658973 7.568349 0.000000 7.576858 5.361494 4.580490 5.749149 6.141656 3.940140 3.461686 6.969611 6.371381 3.436165 2.169515 8.260396 7.072840 2.185652 1.094786 9.426726 8.404349 9.496457 5.529907 7.162613 5.857203 4.346084 2.519117 8.479615 6.247951 2.524576 0.000000 5.413412 6.757376 5.830210 4.711302 5.068216 7.479782 7.072115 3.449208 5.613157 8.890714 8.232492 2.173435 3.919762 9.812760 9.517640 1.095381 3.441024 2.178663 6.026422 4.460783 7.349754 9.362024 8.196979 2.485253 5.013479 10.876974 10.401466 0.000000 7.405533 7.380173 4.897099 4.684991 6.028528 7.338622 6.258788 3.450631 6.883522 8.628473 6.787226 3.922935 2.171598 8.996977 8.163860 3.440172 1.095648 2.181385 6.659066 6.097626 8.160279 9.473969 6.234281 5.017373 2.521286 10.063072 8.709319 4.347340 0.000000 7.211462 7.955359 6.158237 5.426774 6.356167 8.332330 7.552718 3.940655 7.089899 9.732175 8.420315 3.443140 3.441027 10.393677 9.799083 2.180221 2.183972 1.095727 7.199162 6.033939 8.640929 10.402602 8.085665 4.336597 4.356966 11.483005 10.513299 2.511799 2.514874 0.000000 0.8709500 0.2610473 0.2074270 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7881 LenP2D= 26316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.216131332680 -762.145816745009 0.070314587671 -762.390421283600 -0.244604538592 -762.482855488066 -0.092434204466 -762.516036174972 -0.033180686906 -762.521844955454 -0.005808780482 -762.522486662878 -0.000641707423 -762.522569884085 -0.000083221208 -762.522589796894 -0.000019912809 -762.522638917058 -0.000049120164 -762.522638312999 0.000000604059 -762.522639263978 -0.000000950979 -762.522639296400 -0.000000032422 -762.522639340725 -0.000000044325 -762.522639343924 -0.000000003199 -762.522639343997 -0.000000000073 -762.522639343998 -0.000000000001 -762.522639343976 0.000000000021 -762.522639344 18 7.597658503394e+02 -4.161546263330e+03 1.445917448072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.52204019e-01 6.10779758e-01 4.45199453e-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 8 7 7 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 -0.013203353 -0.046172905 -0.014513825 0.002013665 0.010023207 -0.005704938 0.008122095 0.015065369 -0.001078206 -0.017764078 -0.004779071 -0.001506631 -0.002614292 0.004009893 0.015227222 0.009414363 -0.017902059 0.002123610 -0.014148857 0.010778980 -0.002538177 0.029649206 -0.006556982 0.004182352 0.002889575 0.018180901 0.012662871 0.009121319 -0.000488572 0.000974720 0.006264631 0.012436210 0.000395361 -0.010158260 -0.015097718 -0.000794671 -0.003911527 0.019882171 -0.000901320 0.013336592 -0.011145916 -0.003705632 -0.004990642 0.017028457 0.004620217 -0.006555796 -0.008429173 -0.001814990 -0.001462437 0.010030347 -0.000096095 -0.014015845 0.001486152 -0.001943682 0.007448318 0.004957873 0.003935541 -0.003131072 -0.003434144 -0.003057180 0.000732666 -0.005283445 -0.004936628 0.000712953 -0.006634548 -0.000711815 -0.006448059 0.000146384 -0.000623124 0.005360296 -0.005300965 0.000824740 0.007246797 0.000359257 0.000138599 0.006359416 -0.000780435 -0.001070111 0.002369012 0.005542441 0.001348417 -0.003782478 -0.005022614 -0.000839358 -0.002124675 0.006058970 0.000101410 -0.006729533 0.001041936 -0.000698675 0.046172905 0.009661005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -762.536345278414 -762.536391253670 -0.000045975256 -762.536388498401 0.000002755269 -762.536391646268 -0.000003147866 -762.536391693351 -0.000000047083 -762.536391712081 -0.000000018730 -762.536391712468 -0.000000000387 -762.536391712500 -0.000000000033 -762.536391712519 -0.000000000019 -762.536391712519 0.000000000000 -762.536391713 10 7.587190115614e+02 -4.138636814148e+03 1.435112637477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 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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 1.13253 0.85918 0.97540 0.85166 1.17618 1.03476 1.16369 0.39637 0.24956 0.39203 1.15916 0.83107 0.82590 0.74047 1.03236 1.00611 1.07818 0.21636 0.18320 0.33407 1.15964 0.83038 0.87500 0.74218 0.94515 1.09931 0.90828 -0.05598 0.23984 0.29616 1.17450 0.81386 0.77154 0.41744 0.91678 0.83497 0.77477 -0.04710 0.11966 0.18341 1.17419 0.81410 0.72372 0.70246 0.93791 0.88664 0.88975 0.28281 0.10932 0.15072 1.17437 0.81401 0.76000 0.34547 0.91494 0.82537 0.83330 -0.12496 -0.05299 0.19186 1.17436 0.81399 0.76310 0.37406 0.85204 0.91297 0.82413 -0.02616 -0.01800 0.21159 1.17437 0.81384 0.75426 0.47265 0.89180 0.92083 0.78884 -0.11923 -0.24559 0.20643 1.17459 0.81408 0.79223 0.25041 0.80663 0.83954 0.82094 0.12601 0.08291 0.16436 1.17436 0.81408 0.74997 0.54778 0.89903 0.92979 0.79446 0.05800 0.16424 0.25867 1.17440 0.81403 0.75545 0.55496 0.92754 0.91701 0.76410 0.03384 0.17012 0.23870 1.17439 0.81399 0.75259 0.57587 0.91628 0.93531 0.75774 0.04215 0.16381 0.24086 1.17440 0.81399 0.75543 0.55665 0.93509 0.92720 0.74258 0.09238 0.15811 0.21257 1.17441 0.81417 0.75564 0.53038 0.94085 0.89856 0.76580 0.13813 -0.01900 0.22751 1.17440 0.81417 0.75452 0.52568 0.91919 0.92118 0.76984 0.01933 0.09836 0.23473 1.17441 0.81412 0.75483 0.52797 0.92069 0.92466 0.76098 0.06644 0.07089 0.23079 1.17441 0.81413 0.75478 0.52816 0.91444 0.93052 0.76083 -0.01678 0.12233 0.24359 1.17444 0.81415 0.75813 0.52992 0.93669 0.90768 0.75071 0.14168 -0.01650 0.23336 0.50419 0.21280 0.51019 0.22375 0.48926 0.18502 0.51392 0.25262 0.51278 0.23148 0.51529 0.23476 0.51145 0.21479 0.51519 0.25200 0.51520 0.25155 0.51559 0.25401 0.51570 0.25481 0.51556 0.25290 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 O N N 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 -0.231354 -0.406875 -0.039966 0.040158 -0.671610 0.318635 0.117941 0.341807 0.128306 -0.390388 -0.350159 -0.372995 -0.368396 -0.226449 -0.231412 -0.245775 -0.226413 -0.230249 0.283010 0.266061 0.325720 0.233459 0.255742 0.249950 0.273766 0.232815 0.233245 0.230397 0.229488 0.231542 0.00000 5.44184403e-01 6.39697557e-01 3.43300287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3832 1.6259 0.8726 2.3061 -80.2728 -108.2219 -106.8238 -3.0522 -1.4166 -0.9687 18.1667 -9.7824 -8.3843 -3.0522 -1.4166 -0.9687 0.5607 67.2274 -3.3885 9.5159 -2.0975 -22.2031 6.6742 -11.4304 4.6571 19.2808 -4443.7792 -1603.0484 -230.1648 -31.9753 10.1696 -51.2941 -25.1453 -29.5078 -12.1642 -961.6719 -995.4082 -285.6348 7.1212 -3.4462 -30.0836 0 -762.5363917 3.602E-9 4.624E-5 13.5065012,-7.2729796,-6.2335216,-2.2692533,-1.053179,-0.7202334 C01 [X(C15H12N2O1)] 0.5441844 0.6396976 0.3433003 @ 0.000020922 -0.000052709 -0.000016558 -0.000047104 0.000097785 0.000071252 -0.000024935 -0.000034374 -0.000010516 0.000043293 -0.000034976 0.000097115 -0.000017993 0.000215390 0.000012759 0.000077723 -0.000056287 -0.000020814 0.000057417 0.000066736 -0.000018143 0.000022799 -0.000097152 -0.000054180 -0.000046406 -0.000077269 -0.000057771 -0.000032109 -0.000041679 -0.000025929 -0.000041343 -0.000068116 0.000008578 0.000002324 0.000039796 0.000020934 -0.000084065 0.000101689 0.000037662 0.000021372 0.000047425 0.000033459 0.000060340 0.000024958 -0.000041158 -0.000016933 0.000007077 0.000003075 0.000006451 0.000000991 -0.000018300 -0.000030225 -0.000015527 -0.000016156 0.000015158 0.000026757 0.000003520 -0.000074726 -0.000065480 -0.000034410 0.000025801 -0.000026302 -0.000008514 0.000004017 -0.000008168 -0.000004283 -0.000000651 0.000012610 -0.000007498 0.000068180 -0.000043930 0.000041968 0.000005443 -0.000028765 -0.000008775 0.000010350 0.000002800 -0.000023099 -0.000008354 0.000022581 0.000016190 0.000003657 -0.000026928 0.000009127 -0.000000691 0.000013742 0.000000794 -0.000019715 -0.000002672 0.000009669 224.17329999999987 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,5,8,7,6,4,9,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s4;s1s2s5;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s5;s5;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000177746 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,5,8,7,6,4,9,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s4;s1s2s5;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s5;s5;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29045.inp" -scrdir="/scratch/" chk=000177746-Freq.chk nprocshared=4 mem=7GB #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 000177746 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 16 14 14 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 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 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 0 2 2 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 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| 0.000244 0.000047 0.006328 0.002760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.509631e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.2687751878 204 480 204 62 62 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 30 30 30 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 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,5,8,7,6,4,9,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s4;s1s2s5;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s5;s5;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327605 0.000000 4.252263 3.019503 0.000000 3.437907 2.978365 1.318584 0.000000 2.472566 2.452974 2.476715 1.529232 0.000000 3.672099 1.424034 2.526710 3.051669 2.909566 0.000000 4.396960 2.515107 1.406758 2.400506 2.882287 1.441751 0.000000 4.108333 4.232344 2.418337 1.486404 2.616105 4.467373 3.743656 0.000000 1.262824 1.400070 3.130793 2.482669 1.528020 2.540361 3.168527 3.511482 0.000000 4.703079 2.434229 3.791844 4.450988 4.208899 1.421768 2.473914 5.875846 3.710403 0.000000 5.799664 3.786520 2.412554 3.598571 4.174358 2.458685 1.427367 4.803532 4.562703 2.811586 0.000000 3.912672 4.789596 3.705893 2.540548 3.028564 5.367065 4.913743 1.422804 3.741301 6.785758 6.094676 0.000000 5.446762 5.278723 2.843967 2.514502 3.899652 5.254093 4.246216 1.424659 4.788358 6.590283 4.991996 2.451498 0.000000 6.024776 3.736370 4.258893 5.180128 5.165106 2.462764 2.860516 6.581384 4.945638 1.405308 2.440645 7.661198 7.073464 0.000000 6.487980 4.266884 3.717558 4.832780 5.147021 2.845361 2.474184 6.125924 5.291449 2.442901 1.403133 7.361004 6.379635 1.419339 0.000000 5.134292 6.135766 4.865715 3.830918 4.435155 6.706415 6.165036 2.459706 5.104257 8.127235 7.260990 1.411920 2.824460 8.961880 8.577766 0.000000 6.379624 6.523952 4.245424 3.811292 5.065582 6.615262 5.646232 2.459694 5.912688 7.963679 6.362504 2.827288 1.407314 8.463786 7.750762 2.446924 0.000000 6.254162 6.895346 5.087784 4.331066 5.287270 7.249052 6.477544 2.844932 6.049535 8.651819 7.381287 2.450514 2.448417 9.322579 8.754204 1.413238 1.416993 0.000000 3.216901 2.664165 2.666968 2.148447 1.107597 2.710702 2.671911 3.409273 2.160492 3.810090 3.748501 3.988604 4.526670 4.617248 4.585515 5.366096 5.771506 6.126750 0.000000 2.604540 3.365736 3.380926 2.205362 1.096812 3.981920 3.950440 2.745675 2.149839 5.241182 5.197679 2.671486 4.114002 6.216600 6.193495 3.995995 5.069176 5.026843 1.794193 0.000000 2.491653 1.025407 3.949229 3.929554 3.371263 2.100680 3.367026 5.079584 2.046223 2.620773 4.519157 5.514703 6.118111 4.003149 4.783198 6.808998 7.306391 7.612466 3.609081 4.170118 0.000000 4.676154 2.627987 4.688387 5.171190 4.698970 2.174167 3.462512 6.575250 3.907351 1.097135 3.908713 7.331206 7.409188 2.173004 3.439342 8.687243 8.752143 9.328377 4.354399 5.647219 2.417185 0.000000 6.492261 4.662105 2.571528 3.791205 4.633569 3.436654 2.156042 4.755620 5.259363 3.905289 1.094444 6.133579 4.656021 3.442263 2.181382 7.168160 5.952018 7.097199 4.257915 5.566520 5.457975 5.002316 0.000000 3.121814 4.436247 4.060023 2.778662 2.684907 5.236829 5.059276 2.192595 3.196311 6.615135 6.353530 1.095014 3.450956 7.628303 7.513311 2.166258 3.921755 3.434719 3.697699 2.091310 5.079700 7.022063 6.558161 0.000000 5.911541 5.297486 2.490498 2.691628 4.192459 4.988601 3.792131 2.166889 5.073696 6.214405 4.272418 3.433409 1.094071 6.501494 5.657472 3.918258 2.185837 3.448466 4.621681 4.627479 6.156900 7.128567 3.786228 4.344839 0.000000 6.861683 4.602770 5.352887 6.263076 6.167393 3.450868 3.955403 7.671602 5.855272 2.169263 3.435232 8.731187 8.161674 1.094908 2.187866 10.040996 9.548774 10.413185 5.575515 7.196792 4.702012 2.499513 4.354177 8.658973 7.568349 0.000000 7.576857 5.361494 4.580489 5.749148 6.141656 3.940139 3.461685 6.969610 6.371380 3.436165 2.169514 8.260396 7.072840 2.185652 1.094785 9.426726 8.404349 9.496457 5.529907 7.162613 5.857202 4.346084 2.519117 8.479615 6.247951 2.524576 0.000000 5.413412 6.757376 5.830210 4.711303 5.068216 7.479782 7.072116 3.449209 5.613158 8.890715 8.232493 2.173436 3.919763 9.812760 9.517640 1.095381 3.441024 2.178663 6.026422 4.460784 7.349754 9.362024 8.196979 2.485254 5.013480 10.876974 10.401466 0.000000 7.405533 7.380172 4.897099 4.684991 6.028527 7.338622 6.258788 3.450631 6.883522 8.628473 6.787226 3.922934 2.171597 8.996976 8.163860 3.440172 1.095648 2.181385 6.659065 6.097626 8.160278 9.473969 6.234280 5.017373 2.521285 10.063072 8.709318 4.347340 0.000000 7.211462 7.955358 6.158237 5.426774 6.356167 8.332331 7.552718 3.940654 7.089899 9.732174 8.420315 3.443140 3.441026 10.393676 9.799083 2.180221 2.183972 1.095726 7.199161 6.033939 8.640928 10.402601 8.085664 4.336597 4.356965 11.483005 10.513298 2.511799 2.514874 0.000000 C15H12N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,5,8,7,6,4,9,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:30O1NN2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s2;s3s6;s4;s1s2s5;s6;s7;s8;s8;s10;s11s14;s12;s13;s16s17;s5;s5;s2;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8709500 0.2610473 0.2074270 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= 8778 NPrTT= 45564 LenC2= 7881 LenP2D= 26316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -762.247143487047 -762.112224582092 0.134918904955 -762.393857923657 -0.281633341565 -762.478801421036 -0.084943497379 -762.526294536636 -0.047493115599 -762.535086540671 -0.008792004036 -762.536113477570 -0.001026936899 -762.536249326776 -0.000135849206 -762.536285383981 -0.000036057204 -762.536287305270 -0.000001921289 -762.536396526939 -0.000109221668 -762.536396279873 0.000000247066 -762.536396736685 -0.000000456812 -762.536396784624 -0.000000047939 -762.536396824223 -0.000000039599 -762.536396825820 -0.000000001597 -762.536396825906 -0.000000000086 -762.536396825908 -0.000000000002 -762.536396825942 -0.000000000034 -762.536396826 19 7.587189697645e+02 -4.138636721130e+03 1.435112579352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.47D-15 1.08D-09 XBig12= 9.47D+02 2.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.47D-15 1.08D-09 XBig12= 1.27D+02 2.14D+00. 90 vectors produced by pass 2 Test12= 9.47D-15 1.08D-09 XBig12= 7.61D-01 7.56D-02. 90 vectors produced by pass 3 Test12= 9.47D-15 1.08D-09 XBig12= 3.55D-04 1.24D-03. 77 vectors produced by pass 4 Test12= 9.47D-15 1.08D-09 XBig12= 5.10D-08 2.50D-05. 11 vectors produced by pass 5 Test12= 9.47D-15 1.08D-09 XBig12= 4.95D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.08D-09 XBig12= 1.18D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.625 17.670 190.194 0.491 -0.594 82.906 602.528 68.387 434.873 6.531 -1.734 137.259 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1985.300S 2017-09-14T13:40:47.000+02:00 -18.74817 -14.05119 -14.00692 -10.01811 -9.97008 -9.96874 -9.95479 -9.92550 -9.92415 -9.92248 -9.91923 -9.91566 -9.91509 -9.91468 -9.91454 -9.91292 -9.91228 -9.90943 -0.96287 -0.88754 -0.85790 -0.78814 -0.77692 -0.72247 -0.69578 -0.68370 -0.68036 -0.67057 -0.60634 -0.57359 -0.56095 -0.55461 -0.53428 -0.51480 -0.48932 -0.46947 -0.45634 -0.44324 -0.42850 -0.42457 -0.41124 -0.39997 -0.39778 -0.39345 -0.37859 -0.36896 -0.36810 -0.35322 -0.34602 -0.33785 -0.33333 -0.32691 -0.31221 -0.30539 -0.29876 -0.27477 -0.25630 -0.23296 -0.22497 -0.22115 -0.21395 -0.19505 -0.09552 -0.05808 -0.04418 -0.03667 -0.02310 0.00000 0.05668 0.08056 0.09154 0.09374 0.09903 0.10634 0.12192 0.12758 0.12903 0.13373 0.13756 0.14288 0.14982 0.15837 0.16025 0.16934 0.17504 0.18752 0.20114 0.20465 0.21172 0.22191 0.23189 0.24052 0.25339 0.25842 0.26953 0.27244 0.27534 0.27959 0.29025 0.29385 0.30514 0.31325 0.32591 0.32786 0.33263 0.33724 0.34150 0.34757 0.34981 0.35891 0.36256 0.36616 0.37536 0.37798 0.38160 0.39402 0.39470 0.39625 0.40280 0.41396 0.41662 0.42063 0.42699 0.43183 0.44185 0.44885 0.45152 0.46678 0.47893 0.49195 0.49944 0.51065 0.52341 0.54538 0.55486 0.56957 0.57306 0.58862 0.60243 0.60932 0.61138 0.62230 0.63862 0.64434 0.66243 0.67115 0.67801 0.69917 0.71197 0.72064 0.73079 0.78174 0.80665 0.82007 0.84324 0.85343 0.86732 0.90340 0.91080 0.92074 0.92838 0.94488 0.96642 0.98320 0.98812 1.00190 1.01549 1.03042 1.06020 1.09842 1.11499 1.12853 1.13886 1.15115 1.18529 1.19191 1.22826 1.26563 1.27259 1.29713 1.36834 1.42599 1.46870 1.49581 1.50146 1.67099 22.26145 22.34394 22.44372 22.52003 22.53592 22.55146 22.56717 22.60372 22.62357 22.64349 22.65347 22.67934 22.69575 22.75910 22.77377 31.49486 31.56547 41.53923 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 O N N 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 -0.231358 -0.406916 -0.039991 0.040174 -0.671611 0.318588 0.117945 0.341763 0.128354 -0.390384 -0.350174 -0.372962 -0.368346 -0.226429 -0.231398 -0.245774 -0.226414 -0.230254 0.283004 0.266060 0.325737 0.233468 0.255747 0.249954 0.273741 0.232808 0.233244 0.230395 0.229489 0.231544 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 O N N C C C C C C C C C C C C C C C -0.231358 -0.081179 -0.039991 0.040174 -0.122547 0.318588 0.117945 0.341763 0.128354 -0.156916 -0.094428 -0.123009 -0.094605 0.006378 0.001845 -0.015380 0.003074 0.001289 0.00000 -5.59261817e-01 -6.37603811e-01 3.22403744e-01 3.17625056e+02 1.76695752e+01 1.90193870e+02 4.91079676e-01 -5.94268648e-01 8.29064166e+01 -7.9565 -0.0007 -0.0006 0.0003 1.9332 6.3590 42.4089 50.6052 71.8613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3822 50.6040 71.8592 98.6309 146.1466 178.2339 197.5358 273.2431 320.8781 332.6221 362.0030 376.4305 403.0888 430.4861 450.4072 486.0976 519.9736 549.8517 563.0596 585.6120 611.0448 617.1562 643.2062 661.7945 697.1934 701.8762 735.2297 763.6119 773.6768 777.5628 810.2041 852.9119 856.0153 867.9045 907.3531 938.0427 946.6510 962.2963 981.5391 984.9563 989.5602 1004.7045 1010.7766 1035.5385 1038.5923 1086.4946 1113.0073 1141.3690 1170.1489 1173.1522 1193.1928 1209.3166 1226.0571 1248.7164 1264.7506 1298.5691 1321.1978 1333.2680 1369.7653 1385.0843 1402.3324 1435.5324 1455.5138 1463.6263 1470.3556 1488.7257 1557.6477 1568.3760 1587.2033 1610.5071 1613.7128 1639.7638 2998.6200 3122.0609 3128.2604 3135.6526 3139.4100 3141.6157 3150.5895 3157.7505 3162.1866 3171.7423 3173.4331 3503.1395 3.9051 5.3087 5.3514 6.6769 4.7446 5.6998 5.0553 5.8031 4.1991 5.2300 4.3947 5.8412 2.8457 4.2923 3.6807 3.6344 4.2269 3.8128 4.3555 2.6642 4.7437 5.4129 4.8792 4.5860 1.7326 1.8391 4.0990 1.3919 2.0783 3.6159 4.7660 2.2069 1.4198 1.9170 4.4473 1.4721 1.3921 2.4239 1.3245 1.8522 2.8492 1.3475 3.6503 2.0394 2.0267 1.6286 1.8118 1.4165 1.0689 1.0627 1.1212 3.2684 2.4130 1.8937 1.3713 2.6790 1.3443 2.8675 6.3711 8.2085 1.8960 2.2833 2.3769 1.2599 2.3299 2.1512 7.3925 7.2136 6.2098 6.1906 6.4219 5.7264 1.0681 1.0882 1.0851 1.0929 1.0901 1.0879 1.0931 1.0939 1.0962 1.0998 1.1005 1.0756 0.0041 0.0080 0.0163 0.0383 0.0597 0.1067 0.1162 0.2553 0.2547 0.3409 0.3393 0.4877 0.2724 0.4687 0.4399 0.5060 0.6733 0.6792 0.8136 0.5383 1.0436 1.2147 1.1893 1.1834 0.4962 0.5338 1.3055 0.4782 0.7329 1.2881 1.8433 0.9459 0.6130 0.8508 2.1572 0.7632 0.7350 1.3224 0.7518 1.0587 1.6438 0.8014 2.1973 1.2885 1.2880 1.1327 1.3224 1.0872 0.8624 0.8618 0.9405 2.8162 2.1371 1.7398 1.2924 2.6617 1.3826 3.0032 7.0430 9.2783 2.1968 2.7723 2.9668 1.5902 2.9678 2.8091 10.5677 10.4545 9.2171 9.4604 9.8530 9.0718 5.6587 6.2496 6.2567 6.3310 6.3302 6.3262 6.3931 6.4265 6.4583 6.5185 6.5297 7.7774 0.1083 1.2369 1.5141 1.4794 0.5367 1.6808 0.5345 0.2820 1.1911 3.6705 8.9611 1.0537 0.2333 10.4174 0.9000 13.0660 17.5017 2.1818 3.4862 29.1711 0.6391 0.9823 4.7534 12.3325 45.9894 50.4075 2.6297 99.0088 62.8223 6.9164 14.5439 5.8117 0.2181 2.3284 3.6738 3.4119 3.8320 2.1690 0.2579 1.2864 0.3432 0.7129 24.9533 1.3593 12.6489 16.2235 14.2609 12.2122 0.3455 2.8358 14.8154 51.8353 38.3268 22.6100 10.4590 64.6377 3.2537 43.6613 8.8610 0.3727 2.4547 14.6994 16.5345 33.2456 24.0696 21.5335 88.2823 53.5668 8.4953 12.8419 28.2806 349.7156 7.3808 7.8178 0.8693 8.8020 2.8501 5.9973 21.4933 16.8873 20.0069 24.5453 23.3762 28.0931 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