Gaussian 09 GINC-KIMIK2032 CBGUSER 000248347 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.2388999999999 0 1 AuxInfo=1/0/N:17,15,16,9,10,13,14,11,12,18,8,7,4,5,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s2s4;s1s3s4;s1;;s4;s5;s7;s7;s8s11;s8s12;s9;s10s15;s8;s2s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11719.inp" -scrdir="/scratch/" chk=000248347.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000248347 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 32 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 31.9720718 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 1 2 2 3 3 4 4 4 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 6 7 5 18 6 18 5 6 9 10 11 12 13 14 17 15 19 16 20 13 21 14 22 23 24 16 25 26 27 28 29 30 1.7563 1.7556 1.3958 1.3332 1.3296 1.399 1.4282 1.4388 1.4237 1.4294 1.3969 1.3979 1.4051 1.4062 1.4932 1.3755 1.0919 1.3733 1.0915 1.3968 1.0918 1.3959 1.0911 1.0882 1.088 1.4244 1.0895 1.091 1.0985 1.0984 1.1012 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 6 5 5 6 2 2 4 1 1 3 1 1 11 13 13 14 4 4 15 5 5 16 7 7 13 7 7 14 8 8 11 8 8 12 9 9 16 10 10 15 8 8 8 27 27 28 2 2 3 1 2 3 4 4 4 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 17 17 17 18 18 18 7 18 18 6 9 9 4 10 10 3 4 4 11 12 12 14 17 17 15 19 19 16 20 20 13 21 21 14 22 22 11 23 23 12 24 24 16 25 25 15 26 26 27 28 29 28 29 29 3 30 30 107.2668 117.6659 117.2374 115.6031 119.038 125.3588 121.2553 118.8768 119.8679 119.1485 117.7334 123.1105 121.0264 117.5356 121.3434 119.684 120.1811 120.1285 120.0466 119.6228 120.3305 119.4862 118.3229 122.1909 119.1999 120.6549 120.1396 119.2084 120.877 119.9145 120.2868 120.0458 119.6665 120.2648 119.9919 119.7412 120.7611 120.5828 118.6561 120.7999 120.5441 118.6561 112.4392 112.4903 110.5522 106.9418 107.0284 107.0699 125.1258 119.2584 115.6157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 18 18 5 5 18 18 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 1 1 12 12 1 1 11 11 14 14 17 17 13 13 17 17 13 13 13 14 14 14 4 4 19 19 5 5 20 20 7 7 21 21 7 7 22 22 9 9 25 25 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 6 6 7 7 5 5 18 18 6 6 18 18 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 16 3 4 11 12 4 10 3 30 1 4 2 30 2 10 2 10 1 3 1 3 15 19 15 19 16 20 16 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 27 28 29 27 28 29 16 25 16 25 15 26 15 26 8 23 8 23 8 24 8 24 10 26 10 26 -9.0801 171.8965 65.5633 -117.9268 -0.1713 179.8915 -0.1732 179.9288 -179.4491 -0.4811 0.4995 -179.5992 0.1752 -179.8882 -179.7239 0.2127 179.1498 0.1681 -0.9584 -179.9401 -0.2038 179.7278 179.9078 -0.1606 179.8572 -0.1289 -0.0809 179.9331 175.4097 -5.4531 -0.9666 178.1707 -175.1083 4.9005 1.3899 -178.6014 0.433 -179.2123 179.5098 -0.1355 -0.0043 179.4638 -179.0815 0.3866 30.2005 151.0109 -89.351 -150.7269 -29.9165 89.7216 0.0636 -179.9695 -179.8675 0.0993 -0.0623 179.9845 179.9231 -0.03 0.0439 179.6905 -179.0979 0.5487 -0.8906 179.64 179.1008 -0.3687 0.0726 -179.9734 -179.8949 0.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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= 9316 NPrTT= 47384 LenC2= 8069 LenP2D= 26049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.37D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00134 0.00642 0.01226 0.01437 0.01570 0.01701 0.01751 0.01905 0.01957 0.01994 0.02015 0.02056 0.02065 0.02083 0.02091 0.02099 0.02114 0.02124 0.02153 0.02176 0.02258 0.02320 0.03058 0.05291 0.07121 0.07252 0.09003 0.13022 0.15331 0.15462 0.15915 0.15991 0.15999 0.16000 0.16005 0.16011 0.16024 0.16153 0.16685 0.17774 0.19992 0.21833 0.22054 0.22467 0.22889 0.23528 0.23754 0.24529 0.24852 0.24985 0.25539 0.26259 0.30250 0.32726 0.33476 0.33594 0.33868 0.33926 0.34571 0.34609 0.34625 0.34690 0.34726 0.34854 0.34980 0.35029 0.36458 0.37407 0.39384 0.40812 0.41170 0.41605 0.41849 0.43814 0.44334 0.44589 0.45051 0.46273 0.47688 0.48282 0.49075 0.54956 0.56554 RFO step: Lambda=-8.31086286D-09. 1 2 0.00058740 0.00000017 0.00000012 0.00000006 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 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 3.47938 3.48522 2.63909 2.53590 2.53031 2.61926 2.73781 2.73619 2.69899 2.69940 2.66638 2.66565 2.68217 2.68168 2.86949 2.64356 2.07036 2.64243 2.06755 2.66845 2.06836 2.66901 2.06831 2.07229 2.07218 2.70271 2.06966 2.07006 2.08686 2.08612 2.09276 2.06792 1.77987 2.02562 2.04675 2.01320 2.08495 2.18504 2.12729 2.07412 2.08178 2.08334 2.06231 2.13753 2.08971 2.08943 2.10268 2.06375 2.10833 2.11094 2.09622 2.08981 2.09716 2.09729 2.05463 2.13126 2.08553 2.09460 2.10306 2.08557 2.09461 2.10301 2.11442 2.08626 2.08251 2.11440 2.08623 2.08255 2.10230 2.09356 2.08733 2.10383 2.09352 2.08584 1.94749 1.94829 1.93423 1.88685 1.87099 1.87247 2.21598 2.05239 2.01482 -0.01837 3.12261 1.62499 -1.57244 0.00056 -3.14004 -0.00101 3.14117 -3.14124 0.00099 0.00025 3.14127 0.00051 3.14110 -3.13963 0.00097 3.14090 -0.00132 -0.00224 3.13872 -0.00080 3.13956 -3.14078 -0.00042 3.14018 -0.00086 -0.00045 -3.14149 3.08811 -0.05554 0.00279 -3.14086 -3.08883 0.05531 -0.00350 3.14064 -0.00681 3.13614 3.11548 -0.02476 0.00608 -3.13653 -3.11618 0.02440 0.58221 2.69567 -1.50145 -2.57921 -0.46575 1.62031 0.00011 3.14108 -3.14024 0.00073 -0.00024 -3.14125 3.14077 -0.00023 0.00247 -3.14048 -3.13706 0.00318 -0.00103 3.14158 3.13801 -0.00257 0.00042 3.14143 -3.14055 0.00045 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00004 0.00002 0.00005 0.00002 0.00004 -0.00004 -0.00002 0.00000 0.00003 0.00002 0.00005 0.00010 -0.00003 0.00009 -0.00004 0.00008 -0.00002 -0.00002 -0.00012 0.00003 0.00000 0.00012 0.00010 0.00021 0.00021 0.00021 0.00011 0.00011 0.00011 -0.00002 0.00000 -0.00005 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00010 0.00000 -0.00013 -0.00003 -0.00011 -0.00009 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00007 -0.00005 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00005 -0.00005 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 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0.00002 0.00003 3.47941 3.48529 2.63912 2.53594 2.53029 2.61924 2.73779 2.73613 2.69895 2.69939 2.66633 2.66563 2.68214 2.68167 2.86945 2.64355 2.07035 2.64241 2.06755 2.66842 2.06835 2.66896 2.06830 2.07229 2.07217 2.70267 2.06965 2.07005 2.08684 2.08611 2.09274 2.06794 1.77990 2.02564 2.04675 2.01318 2.08496 2.18505 2.12727 2.07414 2.08177 2.08333 2.06227 2.13759 2.08970 2.08933 2.10278 2.06377 2.10834 2.11091 2.09622 2.08983 2.09713 2.09730 2.05464 2.13125 2.08546 2.09465 2.10308 2.08551 2.09465 2.10302 2.11443 2.08629 2.08247 2.11440 2.08626 2.08252 2.10230 2.09353 2.08736 2.10383 2.09349 2.08587 1.94750 1.94827 1.93418 1.88685 1.87102 1.87250 2.21594 2.05238 2.01486 -0.01804 3.12316 1.62445 -1.57312 0.00051 -3.14001 -0.00100 3.14103 -3.14109 0.00091 0.00030 3.14147 0.00053 3.14105 -3.13958 0.00093 3.14072 -0.00128 -0.00245 3.13874 -0.00079 3.13957 -3.14074 -0.00038 3.14013 -0.00090 -0.00042 -3.14145 3.08794 -0.05575 0.00277 -3.14093 -3.08867 0.05557 -0.00348 3.14076 -0.00684 3.13618 3.11543 -0.02473 0.00611 -3.13651 -3.11613 0.02443 0.58179 2.69525 -1.50189 -2.57965 -0.46619 1.61986 0.00012 3.14106 -3.14024 0.00070 -0.00025 -3.14127 3.14075 -0.00026 0.00250 -3.14052 -3.13698 0.00319 -0.00104 3.14158 3.13788 -0.00268 0.00041 3.14143 -3.14053 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002114 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.667603e-08 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 1 2 2 3 3 4 4 4 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 6 7 5 18 6 18 5 6 9 10 11 12 13 14 17 15 19 16 20 13 21 14 22 23 24 16 25 26 27 28 29 30 1.8412 1.8443 1.3965 1.3419 1.339 1.3861 1.4488 1.4479 1.4282 1.4285 1.411 1.4106 1.4193 1.4191 1.5185 1.3989 1.0956 1.3983 1.0941 1.4121 1.0945 1.4124 1.0945 1.0966 1.0965 1.4302 1.0952 1.0954 1.1043 1.1039 1.1074 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 5 6 5 5 6 2 2 4 1 1 3 1 1 11 13 13 14 4 4 15 5 5 16 7 7 13 7 7 14 8 8 11 8 8 12 9 9 16 10 10 15 8 8 8 27 27 28 2 2 3 1 2 3 4 4 4 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 17 17 17 18 18 18 7 18 18 6 9 9 4 10 10 3 4 4 11 12 12 14 17 17 15 19 19 16 20 20 13 21 21 14 22 22 11 23 23 12 24 24 16 25 25 15 26 26 27 28 29 28 29 29 3 30 30 101.9791 116.0596 117.2702 115.3476 119.459 125.1933 121.8845 118.8382 119.2773 119.3669 118.1616 122.4716 119.7316 119.7153 120.4749 118.244 120.7986 120.948 120.1045 119.7371 120.1583 120.1661 117.7215 122.1124 119.4919 120.0117 120.4963 119.4942 120.0121 120.4935 121.1473 119.5339 119.3188 121.1464 119.5324 119.3212 120.4527 119.9522 119.595 120.5404 119.9496 119.51 111.5829 111.6291 110.8231 108.1084 107.1997 107.2847 126.9665 117.5931 115.4405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 18 18 5 5 18 18 6 6 6 6 9 9 5 5 9 9 5 5 6 6 2 2 4 4 1 1 12 12 1 1 11 11 14 14 17 17 13 13 17 17 13 13 13 14 14 14 4 4 19 19 5 5 20 20 7 7 21 21 7 7 22 22 9 9 25 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 6 6 7 7 5 5 18 18 6 6 18 18 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 16 16 16 3 4 11 12 4 10 3 30 1 4 2 30 2 10 2 10 1 3 1 3 15 19 15 19 16 20 16 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 27 28 29 27 28 29 16 25 16 25 15 26 15 26 8 23 8 23 8 24 8 24 10 26 10 -1.0525 178.9125 93.1049 -90.0942 0.0322 -179.9109 -0.0577 179.9756 -179.9798 0.0567 0.014 179.9813 0.0289 179.9718 -179.8876 0.0553 179.9605 -0.0756 -0.1284 179.8354 -0.0456 179.8835 -179.9533 -0.0242 179.919 -0.0492 -0.0257 -179.9939 176.9358 -3.182 0.1596 -179.9582 -176.9771 3.1688 -0.2004 179.9455 -0.39 179.6876 178.504 -1.4184 0.3483 -179.7098 -178.5439 1.3979 33.358 154.4506 -86.0268 -147.7781 -26.6854 92.8371 0.0062 179.9708 -179.9227 0.0419 -0.0139 -179.9801 179.9528 -0.0134 0.1415 -179.936 -179.7401 0.1824 -0.0587 179.9993 179.7946 -0.1473 0.0243 179.9906 -179.9405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.2388999999999 AuxInfo=1/0/N:17,15,16,9,10,13,14,11,12,18,8,7,4,5,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s2s4;s1s3s4;s1;;s4;s5;s7;s7;s8s11;s8s12;s9;s10s15;s8;s2s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532375 0.000000 2.669686 2.425033 0.000000 2.739839 2.461003 2.434698 0.000000 4.041707 1.395762 2.787701 1.428210 0.000000 1.756333 2.776117 1.329560 1.438786 2.426080 0.000000 1.755642 5.326157 2.978292 4.164706 5.243456 2.827982 0.000000 4.539527 7.430172 5.037167 6.810134 7.693629 5.396341 2.786918 0.000000 3.105130 3.745525 3.756146 1.423741 2.457805 2.543227 4.797249 7.565138 0.000000 5.212864 2.432740 4.217009 2.473095 1.429378 3.750203 6.568690 9.089779 2.831121 0.000000 2.749837 5.517012 3.128948 4.802320 5.686034 3.400948 1.396866 2.430035 5.620509 7.068245 0.000000 2.702907 6.279441 4.007823 5.090881 6.181381 3.852544 1.397932 2.429982 5.595185 7.462988 2.436582 0.000000 4.038156 6.623144 4.246577 6.130311 6.941901 4.703259 2.409572 1.405120 6.978704 8.349711 1.396799 2.805650 0.000000 4.005567 7.272998 4.932114 6.359916 7.354928 5.040523 2.409860 1.406221 6.958561 8.688134 2.806006 1.395944 2.430807 0.000000 4.480035 4.201913 4.858878 2.424911 2.806306 3.776544 6.168762 8.929203 1.375510 2.432735 6.963699 6.937887 8.327311 8.306148 0.000000 5.374549 3.683753 5.044714 2.816923 2.421059 4.251875 6.940762 9.617242 2.434166 1.373313 7.597522 7.771558 8.938763 9.088258 1.424410 0.000000 6.032455 8.712296 6.368798 8.263911 9.083479 6.841156 4.280118 1.493224 9.052121 10.492984 3.796810 3.796180 2.512710 2.512991 10.412979 11.071629 0.000000 3.962124 1.333155 1.399011 2.756092 2.335256 2.329718 4.365703 6.218912 4.178496 3.637829 4.396024 5.328307 5.397479 6.183173 4.975386 4.756069 7.450342 0.000000 2.685427 4.635163 4.128198 2.180853 3.447989 2.805049 4.428212 7.200289 1.091903 3.922994 5.374845 5.124405 6.708478 6.509017 2.145038 3.427079 8.689661 4.841309 0.000000 6.170018 2.634299 4.824799 3.450353 2.171422 4.597089 7.413060 9.813944 3.922420 1.091548 7.812413 8.314076 9.040978 9.479957 3.437380 2.162098 11.170611 3.961027 5.014319 0.000000 2.915988 5.079358 2.880600 4.524183 5.290483 3.220000 2.167570 3.419988 5.407053 6.643512 1.091774 3.425660 2.162045 3.897665 6.685281 7.223273 4.673181 4.011047 5.279544 7.340794 0.000000 2.840015 6.469881 4.414618 5.059174 6.205473 4.028641 2.170330 3.418031 5.364851 7.376731 3.426453 1.091121 3.896698 2.158335 6.642245 7.550582 4.669780 5.679977 4.820488 8.268266 4.328450 0.000000 4.902321 7.051183 4.792954 6.803804 7.497730 5.398057 3.396303 2.165575 7.723860 8.905087 2.154037 3.893796 1.088201 3.418245 9.042588 9.572468 2.723106 5.793445 7.517103 9.526388 2.483611 4.984794 0.000000 4.855193 8.111997 5.846049 7.170206 8.169649 5.915840 3.397042 2.165839 7.692811 9.465034 3.894014 2.153916 3.417553 1.088017 9.009385 9.821266 2.722103 7.054433 7.199620 10.259015 4.985643 2.479848 4.318754 0.000000 5.101329 5.290875 5.844221 3.419723 3.895476 4.681320 6.836346 9.613676 2.145710 3.403549 7.704937 7.524612 9.067707 8.914957 1.089525 2.168979 11.103334 6.046705 2.481245 4.321168 7.465618 7.135581 9.816711 9.566084 0.000000 6.428400 4.574016 6.112588 3.907514 3.419545 5.342909 8.019053 10.704124 3.406685 2.144590 8.682781 8.826517 10.027708 10.153533 2.170216 1.091039 12.159537 5.733981 4.307210 2.509344 8.290295 8.561217 10.653506 10.865092 2.470103 0.000000 6.531828 9.164157 6.826694 8.767130 9.569568 7.334728 4.810098 2.165339 9.569597 10.986780 4.063580 4.562022 2.689482 3.394177 10.933552 11.583562 1.098517 7.883619 9.207988 11.650573 4.769707 5.509481 2.494337 3.718250 11.628389 12.674037 0.000000 6.517599 9.513737 7.152389 8.884595 9.790051 7.495095 4.810429 2.165840 9.558913 11.174755 4.562388 4.063510 3.394830 2.688824 10.921747 11.667180 1.098358 8.290499 9.103851 11.900019 5.512700 4.765715 3.721172 2.490584 11.542481 12.746026 1.765309 0.000000 6.515258 8.686481 6.459309 8.510861 9.194903 7.093887 4.775017 2.144042 9.411424 10.609488 4.284785 4.283814 3.032939 3.035767 10.743505 11.290367 1.101210 7.397315 9.152170 11.207075 5.113900 5.111348 3.140866 3.145662 11.496810 12.373586 1.768591 1.768936 0.000000 4.791665 2.103777 2.121991 3.856839 3.342985 3.301647 4.859410 6.266135 5.279691 4.533498 4.656568 5.759174 5.432111 6.405703 6.054610 5.741414 7.345686 1.101456 5.921588 4.665044 4.272655 6.223374 5.675819 7.261586 7.132046 6.669255 7.732980 8.254402 7.157469 0.000000 1.1611530 0.1856541 0.1671062 -9.95617 -9.93705 -9.93400 -9.92267 -9.92203 -9.92127 -9.91823 -9.91672 -9.91235 -9.91009 -9.90560 -9.90461 -9.89183 -7.70659 -5.72965 -5.72282 -5.71657 -0.91310 -0.83169 -0.80188 -0.79415 -0.74883 -0.71802 -0.69538 -0.68682 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.2388999999999 AuxInfo=1/0/N:17,15,16,9,10,13,14,11,12,18,8,7,4,5,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s2s4;s1s3s4;s1;;s4;s5;s7;s7;s8s11;s8s12;s9;s10s15;s8;s2s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650198 0.000000 2.756979 2.441097 0.000000 2.828954 2.487321 2.443593 0.000000 4.150503 1.396547 2.792829 1.448785 0.000000 1.841207 2.809008 1.338984 1.447931 2.447776 0.000000 1.844298 5.341450 2.950394 4.235849 5.293148 2.863754 0.000000 4.684032 7.323691 4.939656 6.863633 7.672217 5.419676 2.840885 0.000000 3.173004 3.774594 3.770306 1.428242 2.484781 2.553450 4.911436 7.706565 0.000000 5.311574 2.432138 4.221283 2.482667 1.428462 3.766055 6.629514 9.084851 2.849767 0.000000 2.823730 5.918940 3.564986 5.034579 5.994106 3.680624 1.410986 2.466140 5.747640 7.339076 0.000000 2.823186 5.869476 3.530728 4.993957 5.945471 3.648520 1.410600 2.466158 5.710522 7.287080 2.449391 0.000000 4.139094 6.889718 4.523480 6.308220 7.156394 4.900925 2.438566 1.419344 7.107189 8.543649 1.412082 2.821590 0.000000 4.138976 6.847129 4.496348 6.275982 7.115730 4.876914 2.438517 1.419082 7.077493 8.499106 2.821596 1.412378 2.436113 0.000000 4.570428 4.239153 4.892298 2.449721 2.842884 3.810047 6.304819 9.085605 1.398914 2.456267 7.114172 7.071579 8.475325 8.439901 0.000000 5.476195 3.712491 5.072986 2.840162 2.450150 4.284391 7.049296 9.703059 2.455714 1.398312 7.813617 7.764114 9.115961 9.073768 1.430213 0.000000 6.202493 8.566492 6.263860 8.317610 9.041085 6.869891 4.359127 1.518469 9.207939 10.465203 3.857706 3.859046 2.554865 2.556527 10.580051 11.150547 0.000000 4.040219 1.341940 1.386052 2.751442 2.323303 2.326955 4.320957 6.051920 4.178445 3.632079 4.829742 4.786177 5.675014 5.637739 4.993523 4.773432 7.251419 0.000000 2.729054 4.669436 4.147063 2.189178 3.478687 2.815743 4.569185 7.409890 1.095588 3.945341 5.423942 5.395830 6.802703 6.780690 2.167311 3.450306 8.927955 4.844271 0.000000 6.271233 2.623424 4.826004 3.461761 2.166008 4.613187 7.456574 9.761477 3.943559 1.094102 8.115015 8.060021 9.248562 9.200362 3.461973 2.186062 11.081134 3.955935 5.039144 0.000000 2.947329 5.889508 3.749667 4.914218 5.871092 3.719520 2.175725 3.457647 5.537464 7.139308 1.094527 3.439505 2.181893 3.916119 6.844503 7.551657 4.735453 4.929869 5.219546 7.924305 0.000000 2.946563 5.801391 3.692034 4.840458 5.783060 3.663288 2.175363 3.457585 5.469205 7.044555 3.439547 1.094503 3.916089 2.182109 6.766052 7.460875 4.737272 4.854255 5.167835 7.824479 4.340823 0.000000 4.994097 7.535319 5.276208 7.056770 7.849463 5.694798 3.429322 2.179811 7.853712 9.216364 2.170953 3.918175 1.096610 3.432670 9.192761 9.806424 2.759843 6.331607 7.560133 9.886857 2.504547 5.012665 0.000000 4.993826 7.465483 5.234427 7.005125 7.783016 5.657717 3.429171 2.179509 7.805595 9.142388 3.918121 2.171194 3.432646 1.096549 9.134303 9.736194 2.762642 6.271644 7.524686 9.806071 5.012635 2.504793 4.343252 0.000000 5.171987 5.334132 5.877367 3.443689 3.938008 4.711192 6.982835 9.809465 2.164801 3.441282 7.795883 7.756021 9.182243 9.148799 1.095217 2.189107 11.320619 6.067359 2.496146 4.362881 7.490920 7.417430 9.893471 9.837939 0.000000 6.536830 4.594251 6.141057 3.935494 3.444147 5.379731 8.137707 10.798438 3.440686 2.164406 8.894660 8.843307 10.203423 10.158908 2.188355 1.095427 12.244898 5.748674 4.345569 2.526897 8.601936 8.507833 10.879385 10.804643 2.510684 0.000000 6.688631 9.260216 6.938256 8.914833 9.689854 7.475399 4.880972 2.181500 9.744129 11.105916 4.123296 4.608971 2.734877 3.420019 11.124605 11.746891 1.104320 7.958259 9.405849 11.747283 4.834408 5.557521 2.543069 3.739826 11.826791 12.840403 0.000000 6.690489 9.187474 6.886133 8.874809 9.631072 7.440681 4.881528 2.181774 9.717138 11.044767 4.623672 4.108138 3.439578 2.711512 11.090969 11.697307 1.103926 7.887140 9.394581 11.675799 5.578925 4.810960 3.771181 2.497634 11.801185 12.788415 1.787735 0.000000 6.674306 8.423481 6.268945 8.499474 9.059262 7.064760 4.851232 2.174339 9.518609 10.486758 4.329700 4.366042 3.057229 3.107593 10.854163 11.292297 1.107442 7.083940 9.359305 11.006743 5.155359 5.209319 3.149762 3.236383 11.668373 12.377550 1.780232 1.780887 0.000000 4.859625 2.087739 2.102792 3.845237 3.318277 3.293069 4.780168 6.016143 5.272596 4.515076 5.135422 5.094481 5.741268 5.704280 6.063859 5.748032 7.045540 1.094295 5.918568 4.645183 5.314355 5.244307 6.322275 6.261956 7.144559 6.671268 7.779325 7.696450 6.716168 0.000000 1.1136344 0.1821639 0.1660453 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= 201 202 203 203 203 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 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 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 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= 9316 NPrTT= 47384 LenC2= 8054 LenP2D= 25897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.77D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1085.05006273530 -1085.07534072704 -0.025277991745 -1085.25949578606 -0.184155059020 -1085.26990204472 -0.010406258660 -1085.33712181186 -0.067219767135 -1085.33999259745 -0.002870785593 -1085.34044130573 -0.000448708274 -1085.34051816638 -0.000076860655 -1085.34053367570 -0.000015509316 -1085.34041256358 0.000121112120 -1085.34041250981 0.000000053762 -1085.34041279174 -0.000000281924 -1085.34041296568 -0.000000173944 -1085.34041298510 -0.000000019413 -1085.34041298587 -0.000000000777 -1085.34041298608 -0.000000000204 -1085.34041298607 0.000000000007 -1085.34041298608 -0.000000000015 -1085.34041299 18 1.081584361392e+03 -5.096470756955e+03 1.652867698273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71617717e-01 -4.86854244e-01 -4.16793334e-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 16 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 -0.015607954 -0.040508462 -0.021638371 -0.008081871 0.007844160 0.003961711 -0.001084955 0.019215786 0.011530071 -0.002163869 -0.003418347 -0.002470760 -0.001928863 0.009649805 0.006091582 -0.008343480 0.011362149 0.005733500 0.009642150 0.008662375 0.004251233 0.006650889 -0.000285824 -0.000212146 0.016765766 -0.002726733 0.000654756 0.007645141 0.014354271 0.010158549 -0.002080984 -0.000054034 0.010610214 0.000540889 -0.000328319 -0.009065375 -0.000706268 0.000748608 0.002777515 0.003239362 0.000951291 -0.001188777 -0.015181110 -0.003448157 -0.004245225 -0.010450189 -0.012213011 -0.009189979 0.012025551 0.003760447 0.002037512 0.008652925 -0.008697461 -0.004394959 0.001276041 -0.001584756 -0.000968633 0.000183706 0.001656214 0.001061935 -0.001384417 -0.001184746 -0.000117544 -0.002519681 -0.000979950 -0.001595058 0.002439974 0.000425112 0.004607947 0.003753388 0.000702057 -0.003766434 -0.000531798 -0.003370785 -0.002248084 -0.003147057 0.000484432 -0.000179770 0.000282749 -0.000970896 0.003978251 0.001547423 -0.000840238 -0.003787311 0.001398013 0.004357605 0.000328290 -0.002831468 -0.003562592 -0.002714638 0.040508462 0.007901739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.35009095900 -1085.35062012442 -0.000529165419 -1085.35061996651 0.000000157909 -1085.35062164974 -0.000001683228 -1085.35069849124 -0.000076841507 -1085.35069871303 -0.000000221790 -1085.35069859915 0.000000113884 -1085.35069879254 -0.000000193389 -1085.35069880820 -0.000000015658 -1085.35069880839 -0.000000000195 -1085.35069880847 -0.000000000082 -1085.35069880846 0.000000000014 -1085.35069881 12 1.080799268406e+03 -5.064970334582e+03 1.637629902810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 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 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 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0.00728 -0.00241 0.00329 -0.00206 0.04566 0.04412 -0.00679 -0.10772 -0.00259 -0.01374 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74105 1.22733 0.97830 1.00670 1.07839 0.86682 1.78933 1.79758 1.80846 0.21173 0.21107 0.20930 0.59058 0.68743 0.82763 0.29630 0.59225 0.86855 1.15981 0.83023 0.89213 0.76027 1.00660 1.04413 0.86150 0.00980 0.20566 0.26574 1.15973 0.83030 0.88459 0.74606 1.15347 0.91433 0.86650 0.26338 -0.10352 0.23883 1.17431 0.81385 0.75285 0.42207 0.89615 0.90905 0.81368 -0.20187 -0.10892 0.16796 1.17440 0.81388 0.76678 0.38290 0.93331 0.85603 0.78344 -0.04357 0.06447 0.19489 1.17445 0.81387 0.75296 0.65834 0.90009 0.86181 0.77509 0.13600 0.06425 0.23070 1.17443 0.81400 0.74565 0.59748 0.81074 0.83520 0.92155 0.04938 0.16540 0.03748 1.17445 0.81406 0.76080 0.38910 0.88022 0.78394 0.89904 -0.09050 0.11713 -0.17724 1.17438 0.81401 0.75317 0.56238 0.93162 0.90773 0.77460 0.05625 0.13348 0.21641 1.17440 0.81403 0.75685 0.54751 0.91247 0.92457 0.77120 0.09938 0.11479 0.20366 1.17442 0.81405 0.75863 0.51754 0.89958 0.79943 0.90383 0.02673 0.22881 0.09138 1.17442 0.81405 0.75877 0.51632 0.89467 0.78518 0.92285 -0.00214 0.15574 0.18836 1.17440 0.81407 0.75299 0.54347 0.89318 0.80284 0.91470 0.10107 0.19234 0.18005 1.17440 0.81406 0.75321 0.54312 0.89572 0.80526 0.90912 0.12735 0.23866 0.11973 1.17442 0.81411 0.75553 0.54060 0.91926 0.91085 0.77262 0.00153 0.12340 0.22760 1.17443 0.81414 0.75852 0.52853 0.94406 0.89159 0.76221 0.14034 -0.01175 0.20637 1.17419 0.81433 0.72368 0.73075 0.87735 0.92193 0.93286 0.15685 0.22515 0.24706 1.17446 0.81418 0.78451 0.47932 0.87272 0.91039 0.77512 0.20923 0.18246 0.20362 0.51316 0.23956 0.51094 0.22581 0.51398 0.23564 0.51399 0.23594 0.51544 0.25151 0.51552 0.25120 0.51492 0.25158 0.51488 0.24913 0.50955 0.26386 0.51007 0.26396 0.50616 0.25384 0.51531 0.23641 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 S 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 0.211198 -0.035855 0.046324 0.360865 0.073480 -0.367559 -0.151315 0.448993 -0.324027 -0.318860 -0.214402 -0.208204 -0.369094 -0.380646 -0.239915 -0.208442 -0.804169 -0.406015 0.247278 0.263248 0.250380 0.250069 0.233055 0.233286 0.233497 0.235982 0.226589 0.225972 0.240004 0.248282 0.00000 3.04660623e-01 -4.98057036e-01 -1.78438802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7744 -1.2659 -0.4535 1.5518 -85.6179 -113.3709 -108.9821 10.2884 6.1187 -1.2935 17.0391 -10.7139 -6.3251 10.2884 6.1187 -1.2935 -25.0307 75.7463 -47.5480 -12.0785 17.8455 -21.0182 21.7699 23.2345 -20.6380 -13.0362 -6297.6225 -1031.5280 -509.5619 207.3823 -113.9267 110.5740 -74.0645 -260.5766 -119.3248 -1412.2928 -1288.4486 -253.7555 -29.9812 -48.0254 7.2312 0 -1085.3506988 9.524E-9 6.678E-6 12.668139,-7.9655567,-4.7025822,7.6491636,4.5491273,-0.9616508 C01 [X(C15H12N2S1)] 0.3046606 -0.498057 -0.1784388 @ -0.000010735 -0.000009976 -0.000000681 -0.000003377 0.000008293 0.000000981 0.000008445 0.000002928 0.000000976 -0.000000341 -0.000001615 0.000006303 -0.000007739 -0.000015537 -0.000006090 -0.000015631 0.000000230 -0.000011526 0.000024952 0.000009648 0.000020879 0.000001213 -0.000002067 0.000009293 0.000008489 0.000002767 0.000006156 0.000002137 -0.000005624 0.000000439 0.000000659 0.000004678 -0.000004499 0.000006933 0.000005426 -0.000004102 0.000000891 0.000002722 -0.000014166 -0.000014218 0.000001527 -0.000002071 -0.000008146 0.000005527 0.000007816 0.000005506 -0.000010544 0.000000091 0.000001365 0.000004255 0.000000286 0.000008997 -0.000004167 -0.000000555 -0.000002205 -0.000002642 0.000004400 -0.000000302 -0.000002055 -0.000000818 0.000001296 0.000001697 0.000003967 -0.000000922 -0.000002811 -0.000000556 -0.000001003 0.000003215 -0.000000141 -0.000003376 -0.000002948 -0.000004490 0.000003415 -0.000003462 0.000005559 0.000001215 -0.000001494 0.000004816 -0.000003547 0.000007424 -0.000002719 -0.000001903 -0.000003874 -0.000003454 -0.000002762 0.000002852 -0.000011684 0.000000693 0.000005627 -0.000004410 240.2388999999999 AuxInfo=1/0/N:17,15,16,9,10,13,14,11,12,18,8,7,4,5,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s2s4;s1s3s4;s1;;s4;s5;s7;s7;s8s11;s8s12;s9;s10s15;s8;s2s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000248347 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2388999999999 0 1 AuxInfo=1/0/N:17,15,16,9,10,13,14,11,12,18,8,7,4,5,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s2s4;s1s3s4;s1;;s4;s5;s7;s7;s8s11;s8s12;s9;s10s15;s8;s2s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12783.inp" -scrdir="/scratch/" chk=000248347-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 000248347 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 32 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 31.9720718 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| 0.000103 0.000029 0.086774 0.031382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.416058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.1904232184 212 492 212 66 66 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 0 240.2388999999999 AuxInfo=1/0/N:17,15,16,9,10,13,14,11,12,18,8,7,4,5,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s2s4;s1s3s4;s1;;s4;s5;s7;s7;s8s11;s8s12;s9;s10s15;s8;s2s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.650199 0.000000 2.756979 2.441097 0.000000 2.828954 2.487322 2.443593 0.000000 4.150503 1.396547 2.792828 1.448785 0.000000 1.841207 2.809008 1.338984 1.447932 2.447775 0.000000 1.844298 5.341450 2.950394 4.235849 5.293147 2.863753 0.000000 4.684032 7.323691 4.939657 6.863634 7.672217 5.419676 2.840885 0.000000 3.173004 3.774594 3.770305 1.428241 2.484781 2.553450 4.911436 7.706565 0.000000 5.311574 2.432138 4.221283 2.482668 1.428463 3.766055 6.629514 9.084851 2.849766 0.000000 2.823730 5.918940 3.564987 5.034579 5.994106 3.680624 1.410987 2.466140 5.747640 7.339076 0.000000 2.823186 5.869476 3.530729 4.993957 5.945471 3.648520 1.410600 2.466159 5.710522 7.287080 2.449392 0.000000 4.139094 6.889719 4.523480 6.308220 7.156394 4.900925 2.438566 1.419343 7.107189 8.543649 1.412082 2.821590 0.000000 4.138977 6.847129 4.496349 6.275982 7.115730 4.876914 2.438518 1.419083 7.077493 8.499106 2.821597 1.412378 2.436113 0.000000 4.570428 4.239154 4.892298 2.449721 2.842885 3.810047 6.304818 9.085605 1.398914 2.456268 7.114173 7.071579 8.475325 8.439902 0.000000 5.476196 3.712492 5.072986 2.840162 2.450151 4.284392 7.049296 9.703060 2.455714 1.398312 7.813617 7.764115 9.115961 9.073769 1.430213 0.000000 6.202493 8.566492 6.263860 8.317610 9.041085 6.869891 4.359128 1.518469 9.207939 10.465203 3.857706 3.859046 2.554864 2.556527 10.580051 11.150547 0.000000 4.040220 1.341940 1.386052 2.751442 2.323303 2.326955 4.320957 6.051920 4.178445 3.632080 4.829743 4.786177 5.675015 5.637739 4.993524 4.773432 7.251419 0.000000 2.729054 4.669436 4.147063 2.189178 3.478687 2.815744 4.569184 7.409890 1.095588 3.945341 5.423942 5.395831 6.802703 6.780691 2.167311 3.450306 8.927956 4.844271 0.000000 6.271233 2.623424 4.826004 3.461761 2.166008 4.613187 7.456574 9.761477 3.943558 1.094102 8.115015 8.060021 9.248563 9.200362 3.461973 2.186062 11.081134 3.955935 5.039144 0.000000 2.947329 5.889508 3.749667 4.914218 5.871092 3.719521 2.175725 3.457647 5.537464 7.139308 1.094527 3.439505 2.181894 3.916119 6.844503 7.551658 4.735453 4.929869 5.219546 7.924305 0.000000 2.946563 5.801390 3.692034 4.840457 5.783059 3.663287 2.175362 3.457585 5.469205 7.044554 3.439547 1.094503 3.916088 2.182110 6.766052 7.460875 4.737272 4.854254 5.167835 7.824479 4.340823 0.000000 4.994097 7.535319 5.276209 7.056771 7.849463 5.694798 3.429323 2.179811 7.853712 9.216364 2.170953 3.918175 1.096611 3.432671 9.192761 9.806424 2.759843 6.331607 7.560133 9.886857 2.504547 5.012665 0.000000 4.993827 7.465483 5.234427 7.005126 7.783016 5.657718 3.429171 2.179509 7.805595 9.142389 3.918121 2.171195 3.432645 1.096549 9.134303 9.736195 2.762642 6.271644 7.524686 9.806072 5.012635 2.504794 4.343252 0.000000 5.171987 5.334133 5.877367 3.443689 3.938008 4.711193 6.982835 9.809465 2.164801 3.441282 7.795884 7.756021 9.182244 9.148800 1.095217 2.189107 11.320619 6.067360 2.496146 4.362882 7.490921 7.417430 9.893472 9.837940 0.000000 6.536831 4.594251 6.141057 3.935495 3.444148 5.379732 8.137707 10.798439 3.440686 2.164407 8.894660 8.843307 10.203424 10.158908 2.188355 1.095427 12.244898 5.748674 4.345569 2.526897 8.601936 8.507833 10.879386 10.804644 2.510684 0.000000 6.688631 9.260216 6.938256 8.914833 9.689854 7.475399 4.880973 2.181500 9.744129 11.105916 4.123296 4.608972 2.734877 3.420019 11.124605 11.746891 1.104321 7.958259 9.405849 11.747282 4.834408 5.557521 2.543069 3.739826 11.826792 12.840404 0.000000 6.690489 9.187474 6.886133 8.874809 9.631072 7.440681 4.881528 2.181774 9.717138 11.044767 4.623672 4.108138 3.439577 2.711512 11.090969 11.697307 1.103926 7.887140 9.394581 11.675799 5.578925 4.810960 3.771181 2.497634 11.801185 12.788415 1.787736 0.000000 6.674306 8.423482 6.268946 8.499474 9.059262 7.064761 4.851232 2.174339 9.518609 10.486758 4.329700 4.366042 3.057229 3.107593 10.854163 11.292298 1.107441 7.083940 9.359306 11.006743 5.155359 5.209319 3.149762 3.236383 11.668374 12.377551 1.780231 1.780886 0.000000 4.859625 2.087739 2.102791 3.845237 3.318277 3.293069 4.780167 6.016143 5.272596 4.515076 5.135422 5.094481 5.741268 5.704280 6.063859 5.748032 7.045539 1.094295 5.918568 4.645183 5.314354 5.244306 6.322274 6.261956 7.144559 6.671268 7.779324 7.696450 6.716168 0.000000 C15H12N2S 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 0 240.2388999999999 AuxInfo=1/0/N:17,15,16,9,10,13,14,11,12,18,8,7,4,5,6,2,3,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHH/rB:;;;s2s4;s1s3s4;s1;;s4;s5;s7;s7;s8s11;s8s12;s9;s10s15;s8;s2s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1136343 0.1821639 0.1660453 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= 9316 NPrTT= 47384 LenC2= 8054 LenP2D= 25897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.77D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1085.07562143029 -1085.06289408443 0.012727345855 -1085.25769168300 -0.194797598565 -1085.27048125530 -0.012789572302 -1085.34628465286 -0.075803397561 -1085.34969615892 -0.003411506062 -1085.35038160038 -0.000685441455 -1085.35049103641 -0.000109436037 -1085.35051177292 -0.000020736505 -1085.35069518771 -0.000183414793 -1085.35069497106 0.000000216654 -1085.35069550303 -0.000000531977 -1085.35069565288 -0.000000149844 -1085.35069568647 -0.000000033593 -1085.35069568805 -0.000000001583 -1085.35069568828 -0.000000000228 -1085.35069568827 0.000000000013 -1085.35069568828 -0.000000000011 -1085.35069569 18 1.080799299203e+03 -5.064970415050e+03 1.637629996940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735109. 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= 22578 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= 1.04D-14 1.08D-09 XBig12= 6.67D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.74D+02 2.61D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.63D+00 1.35D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 1.86D-03 4.15D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 3.33D-07 4.82D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 6.01D-11 6.69D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 3.99D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 451 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.795 -18.120 169.211 1.226 0.191 117.646 538.362 -41.457 392.751 3.554 0.579 228.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820.400S 2018-01-27T16:05:10.000+01:00 -88.10359 -14.00963 -14.00570 -9.98615 -9.96583 -9.95822 -9.94103 -9.94093 -9.92697 -9.92663 -9.92578 -9.92421 -9.91973 -9.91514 -9.91508 -9.91015 -9.91009 -9.89730 -7.70512 -5.72834 -5.72264 -5.71505 -0.91140 -0.82776 -0.79250 -0.78761 -0.73449 -0.71238 -0.69213 -0.68187 -0.67517 -0.61984 -0.59807 -0.58973 -0.55564 -0.55112 -0.52348 -0.49817 -0.48643 -0.45944 -0.43713 -0.42362 -0.42253 -0.40990 -0.40032 -0.39365 -0.39351 -0.38050 -0.37816 -0.37294 -0.34675 -0.34627 -0.33560 -0.32938 -0.32904 -0.31380 -0.30882 -0.30460 -0.29406 -0.25406 -0.24642 -0.23565 -0.23180 -0.22247 -0.20983 -0.20219 -0.09705 -0.06858 -0.05092 -0.04365 -0.02919 0.00541 0.02142 0.02872 0.09111 0.09150 0.09807 0.10850 0.11300 0.12332 0.13284 0.13523 0.14614 0.14777 0.14845 0.15167 0.15664 0.16831 0.16963 0.17615 0.18122 0.19691 0.19771 0.20908 0.23156 0.24102 0.24383 0.24456 0.25179 0.25535 0.25839 0.26924 0.27801 0.28520 0.28730 0.30430 0.30556 0.31189 0.32131 0.32868 0.33198 0.33951 0.34458 0.34471 0.35076 0.35100 0.35585 0.37158 0.37870 0.38200 0.39331 0.39510 0.39917 0.40046 0.40122 0.40507 0.41205 0.41969 0.42334 0.42762 0.43073 0.44480 0.45178 0.47191 0.48045 0.48347 0.51378 0.51969 0.52209 0.54096 0.55686 0.58680 0.59181 0.59267 0.60136 0.60909 0.62052 0.62539 0.63271 0.64514 0.66670 0.67757 0.70552 0.71376 0.71590 0.74515 0.76814 0.77111 0.81995 0.83436 0.83683 0.84374 0.88942 0.91169 0.93199 0.94488 0.95231 0.95756 0.96152 0.98136 0.99657 1.02815 1.03434 1.04996 1.07685 1.08536 1.12018 1.12826 1.16063 1.17105 1.18008 1.21658 1.22261 1.26854 1.28347 1.32334 1.41781 1.45272 1.46649 1.47525 5.15013 5.15384 5.29291 7.51761 22.27945 22.31084 22.47155 22.50642 22.51942 22.55884 22.56595 22.60279 22.61004 22.65221 22.66238 22.68013 22.69074 22.75827 22.77726 31.52816 31.53918 191.78604 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 S 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 0.211339 -0.035935 0.046325 0.360911 0.073652 -0.367699 -0.151410 0.449004 -0.324089 -0.318978 -0.214405 -0.208134 -0.369146 -0.380568 -0.239961 -0.208479 -0.804136 -0.405893 0.247248 0.263259 0.250381 0.250068 0.233059 0.233273 0.233507 0.235989 0.226575 0.225958 0.239991 0.248297 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 S N N C C C C C C C C C C C C C C C 0.211339 -0.035935 0.046325 0.360911 0.073652 -0.367699 -0.151410 0.449004 -0.076841 -0.055719 0.035976 0.041934 -0.136087 -0.147295 -0.006454 0.027510 -0.111612 -0.157597 0.00000 -2.89690109e-01 -5.36987107e-01 1.96127703e-02 3.12795077e+02 -1.81198102e+01 1.69210721e+02 1.22642965e+00 1.91057952e-01 1.17646299e+02 -5.6824 -3.5882 -0.0013 0.0012 0.0017 7.7955 14.4188 17.2335 22.4995 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 13.7405 17.0531 22.2390 39.1487 84.3511 127.9831 156.8070 173.1758 222.5913 242.6585 289.7285 357.0798 372.6411 389.6919 405.1227 414.4377 451.4272 463.2178 493.0672 515.2110 542.8386 567.2290 611.7871 630.5200 653.5417 660.3455 709.2224 773.7304 786.1971 791.6794 791.9013 798.7085 819.7801 844.6763 881.8359 934.9390 952.7563 955.6239 968.8612 974.1962 985.3866 1000.0267 1001.5013 1021.3928 1047.1960 1078.6651 1094.5051 1116.3401 1145.9419 1170.3600 1188.2254 1205.8963 1219.6955 1258.4164 1285.8708 1295.2120 1322.1569 1367.0551 1369.4871 1392.9117 1396.3801 1398.9834 1428.3142 1470.1081 1471.5714 1473.4877 1482.5700 1506.8202 1551.1893 1582.4521 1606.1578 1619.3740 2977.0406 3058.6355 3087.2369 3126.2547 3128.3313 3133.1093 3143.8270 3158.3269 3160.6213 3161.3595 3162.7761 3175.2816 2.3259 2.2932 1.9115 4.8588 4.7948 4.6597 5.8486 5.8798 5.1615 5.7539 4.7901 2.8044 7.2954 11.4114 2.8614 3.1361 4.9635 3.4746 4.3692 5.7148 6.5064 3.8886 5.8026 6.9714 4.2937 6.9293 3.3119 1.3471 5.7534 6.2819 4.0121 6.0498 1.3802 1.2469 1.6115 1.4433 3.6285 1.6365 1.3727 1.3847 1.4056 1.3307 4.3473 2.1963 1.5764 2.8202 3.2281 1.3060 2.0675 1.1731 1.1142 2.7859 3.0321 2.1247 2.8020 1.2697 4.3692 4.9928 1.8246 3.3194 1.2264 3.4307 2.2160 1.0878 3.0673 1.0583 2.5294 6.6320 6.8183 6.4319 6.3060 6.4667 1.0386 1.0951 1.0999 1.0891 1.0891 1.0859 1.0904 1.0956 1.0947 1.0934 1.0967 1.0992 0.0003 0.0004 0.0006 0.0044 0.0201 0.0450 0.0847 0.1039 0.1507 0.1996 0.2369 0.2107 0.5969 1.0210 0.2767 0.3174 0.5960 0.4393 0.6258 0.8938 1.1296 0.7372 1.2796 1.6329 1.0805 1.7803 0.9815 0.4752 2.0953 2.3198 1.4824 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