Gaussian 09 GINC-KIMIK2063 CBGUSER 000103465 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.2980999999998 1 1 AuxInfo=1/0/N:17,14,18,19,20,21,15,11,16,22,12,10,9,13,8,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1,20.1/rA:32SSOO1O1N2N2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s2s9;s9;s6s10;s2s6;s11;s12s14;s13;s11;s16;s16;s18;s19;s7s20s21;s14;s15;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28418.inp" -scrdir="/scratch/" chk=000103465.chk nprocshared=4 mem=3GB #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 000103465 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 6 6 7 7 9 9 10 11 11 12 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 3 4 5 9 10 13 32 12 13 8 22 10 11 12 14 17 15 16 15 23 24 18 19 25 26 27 20 28 21 29 22 30 22 31 1.6309 1.4509 1.4501 1.7618 1.7242 1.7106 0.986 1.3874 1.3126 1.0924 1.3798 1.4041 1.3972 1.3981 1.3906 1.4962 1.4118 1.4435 1.3979 1.0872 1.0864 1.3943 1.3943 1.0973 1.094 1.0942 1.395 1.0873 1.395 1.0856 1.3948 1.0867 1.3947 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 10 1 12 1 1 10 2 2 9 9 9 14 6 6 10 2 2 6 11 11 15 12 12 14 13 13 18 11 11 11 25 25 26 16 16 20 16 16 21 18 18 22 19 19 22 7 7 20 1 1 1 1 1 1 2 3 6 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 19 19 19 20 20 20 21 21 21 22 22 22 4 5 9 5 9 9 13 32 13 10 11 11 9 12 12 14 17 17 10 15 15 6 16 16 15 23 23 14 24 24 18 19 19 25 26 27 26 27 27 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 107.3925 108.5285 104.6926 121.304 107.3979 106.3554 89.6739 115.5359 109.5657 122.7657 118.9483 118.286 129.0255 109.0867 121.8878 120.8673 121.203 117.9297 115.1739 126.1507 118.6754 116.4999 118.6372 124.8629 120.5337 120.9084 118.5577 119.7498 120.304 119.9462 119.9589 119.952 120.0891 110.6049 111.0646 112.3353 106.3795 105.0056 111.1207 119.9507 121.4027 118.6463 119.9501 123.7716 116.2576 120.0016 119.569 120.4294 120.0041 119.6095 120.3854 119.9971 119.9984 120.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 8 8 7 7 22 22 31 31 -1 -2 179.99 estimate D2E/DX2|estimate D2E/DX2 180.0092 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 4 5 9 3 3 4 4 5 5 13 13 10 10 13 13 12 12 1 1 11 11 1 1 10 10 2 2 9 9 9 9 17 17 9 9 9 14 14 14 6 6 10 10 2 2 6 6 11 11 23 23 13 13 19 19 13 13 18 18 16 16 28 28 16 16 29 29 18 18 30 30 19 19 31 31 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 9 9 9 9 9 9 10 10 13 13 12 12 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 32 32 32 10 11 10 11 10 11 9 12 6 16 10 15 2 16 2 12 2 12 14 17 14 17 6 15 6 15 15 23 15 23 25 26 27 25 26 27 14 24 14 24 18 19 18 19 12 24 12 24 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 7 21 7 21 7 20 7 20 -38.9985 -171.781 74.9588 -23.9626 156.0383 89.9909 -90.0082 -138.7545 41.2464 179.9874 -0.0077 0.0055 179.9908 -0.005 179.997 -0.0014 -179.9856 -0.0111 179.9834 179.988 -0.0175 -179.9919 0.0394 0.009 -179.9597 0.0089 -179.9929 -179.9866 0.0116 0.0052 179.852 179.9749 -0.1783 163.4952 -78.6226 46.5259 -16.4744 101.4078 -133.4436 -179.9991 0.0361 0.003 -179.9618 -160.0047 20.0124 19.9792 -160.0036 -0.0113 179.9537 -179.8616 0.1033 -179.9878 0.2122 -0.005 -179.8049 179.9942 1.7135 0.0113 -178.2693 0.0019 -179.9496 179.8073 -0.1442 -0.0146 -179.6493 178.3918 -1.2429 -179.9971 -0.0051 -0.046 179.9459 -179.9965 0.0115 -0.3647 179.6433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65470 LenC2= 10475 LenP2D= 32665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.54D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00181 0.00667 0.01256 0.01550 0.01757 0.01861 0.01909 0.01962 0.02019 0.02035 0.02064 0.02134 0.02144 0.02152 0.02157 0.02157 0.02158 0.02159 0.02161 0.02170 0.02178 0.02285 0.03453 0.07122 0.07218 0.07585 0.08584 0.10584 0.11459 0.13085 0.14316 0.15392 0.15840 0.16001 0.16003 0.16007 0.16014 0.16020 0.16101 0.16245 0.16456 0.21294 0.22087 0.22566 0.23065 0.23840 0.24251 0.24737 0.24980 0.25119 0.25284 0.25662 0.26126 0.26176 0.30570 0.30957 0.31485 0.32780 0.34079 0.34226 0.34440 0.34763 0.35130 0.35142 0.35187 0.35218 0.35305 0.35419 0.38662 0.39670 0.42405 0.42472 0.42689 0.43763 0.45264 0.46335 0.46405 0.46503 0.46586 0.46720 0.48283 0.48952 0.50286 0.50840 0.60907 0.67524 0.74621 0.94480 1.77379 RFO step: Lambda=-2.64941603D-07. 1 2 3 0.00148132 0.00000211 0.00000000 0.00000188 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.50141 3.04652 3.04694 3.60614 3.40882 3.50283 1.88813 2.61503 2.52415 2.20151 2.58579 2.65510 2.68690 2.74727 2.71034 2.85812 2.68375 2.73886 2.63613 2.06703 2.06529 2.71585 2.71010 2.07923 2.09022 2.09033 2.62921 2.06600 2.63320 2.06847 2.71418 2.06714 2.71043 2.06701 1.90434 1.91100 1.65730 2.08714 1.92870 1.92667 1.52009 1.89194 1.95637 2.16444 1.98757 2.13079 2.30020 1.91717 2.06579 2.05517 2.14895 2.07905 2.02123 2.16035 2.10159 2.00987 2.13088 2.14242 2.13227 2.05846 2.09243 2.08065 2.07492 2.12761 2.07063 2.13181 2.08075 1.93105 1.95429 1.93715 1.88641 1.89205 1.86010 2.11378 2.06306 2.10635 2.11320 2.09928 2.07071 2.06404 2.11658 2.10257 2.06493 2.11508 2.10318 2.07770 2.07581 2.12968 3.14600 3.14127 1.17102 -1.14333 -3.12746 0.17028 -3.00067 2.13442 -1.03653 -1.80067 1.31157 3.12956 -0.00659 0.00862 -3.13892 0.00244 -3.13433 -0.00793 3.13966 -0.01837 3.11741 -3.12828 0.00750 -3.12786 0.01861 -0.01499 3.13148 0.00411 3.14105 -3.13288 0.00406 0.01138 -3.13577 -3.13489 0.00115 -2.99023 -0.88466 1.19170 0.15630 2.26187 -1.94496 3.12901 -0.00747 -0.00754 3.13915 -3.14002 0.00279 -0.00483 3.13798 -0.00034 3.13599 -3.13627 0.00006 -3.13965 0.00186 0.00076 -3.14092 3.13952 -0.00198 -0.00085 3.14084 -0.00013 3.14157 3.14155 0.00006 0.00029 -3.14111 -3.14139 0.00039 3.14094 -0.00044 -0.00076 3.14105 -3.14102 0.00036 0.00038 -3.14142 -0.00007 0.00012 0.00025 0.00005 0.00001 -0.00012 -0.00001 0.00002 0.00004 -0.00018 -0.00001 0.00002 0.00001 0.00004 0.00004 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00006 0.00001 0.00002 0.00003 0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00006 -0.00004 -0.00002 0.00003 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00031 0.00028 0.00013 0.00012 -0.00035 -0.00001 -0.00006 0.00003 -0.00002 -0.00020 -0.00003 0.00001 0.00004 0.00007 -0.00015 0.00005 0.00006 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00008 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00001 0.00010 0.00002 0.00008 0.00003 -0.00022 0.00018 0.00024 0.00019 0.00028 -0.00066 0.00004 0.00002 0.00001 0.00005 0.00001 -0.00004 -0.00010 -0.00008 0.00017 -0.00009 0.00016 -0.00007 -0.00003 0.00015 -0.00012 0.00005 -0.00002 -0.00004 0.00014 0.00007 -0.00021 -0.00004 0.00010 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0.00012 0.00030 0.00325 0.00312 0.00361 -0.00189 -0.00127 -0.00211 -0.00149 -0.00201 -0.00139 0.00002 0.00017 -0.00021 -0.00014 -0.00004 -0.00003 0.00018 0.00010 0.00057 0.00041 -0.00009 -0.00026 -0.00015 -0.00027 0.00045 0.00033 -0.00013 -0.00013 0.00001 0.00001 -0.00039 -0.00039 -0.00028 -0.00028 -0.00404 -0.00399 -0.00396 -0.00416 -0.00411 -0.00408 0.00004 -0.00004 0.00004 -0.00004 0.00038 0.00044 0.00046 0.00052 0.00016 0.00024 0.00016 0.00024 -0.00010 -0.00008 -0.00016 -0.00014 0.00010 0.00014 0.00017 0.00020 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00007 -0.00002 0.00014 0.00012 0.00015 0.00013 -0.00013 -0.00011 -0.00018 -0.00016 3.50164 3.04681 3.04737 3.60629 3.40895 3.50222 1.88811 2.61503 2.52423 2.20141 2.58567 2.65513 2.68690 2.74738 2.71041 2.85804 2.68376 2.73894 2.63613 2.06705 2.06529 2.71584 2.71006 2.07926 2.09021 2.09035 2.62922 2.06601 2.63322 2.06849 2.71428 2.06715 2.71050 2.06703 1.90397 1.91115 1.65752 2.08736 1.92903 1.92609 1.52014 1.89193 1.95628 2.16445 1.98762 2.13074 2.30016 1.91706 2.06595 2.05507 2.14912 2.07899 2.02121 2.16050 2.10146 2.01004 2.13093 2.14220 2.13244 2.05845 2.09229 2.08062 2.07506 2.12750 2.07061 2.13188 2.08070 1.93108 1.95415 1.93737 1.88650 1.89186 1.86008 2.11384 2.06314 2.10620 2.11322 2.09938 2.07059 2.06406 2.11650 2.10262 2.06500 2.11498 2.10321 2.07776 2.07587 2.12955 3.14612 3.14157 1.17427 -1.14021 -3.12385 0.16839 -3.00195 2.13232 -1.03802 -1.80267 1.31018 3.12958 -0.00642 0.00841 -3.13906 0.00240 -3.13436 -0.00775 3.13976 -0.01780 3.11782 -3.12837 0.00724 -3.12802 0.01834 -0.01454 3.13181 0.00398 3.14092 -3.13287 0.00407 0.01099 -3.13616 -3.13517 0.00087 -2.99427 -0.88865 1.18774 0.15214 2.25777 -1.94903 3.12906 -0.00751 -0.00750 3.13912 -3.13964 0.00324 -0.00437 3.13851 -0.00018 3.13623 -3.13611 0.00030 -3.13974 0.00178 0.00060 -3.14106 3.13962 -0.00184 -0.00068 3.14105 -0.00011 3.14158 3.14155 0.00005 0.00026 -3.14110 -3.14146 0.00036 3.14108 -0.00032 -0.00060 3.14118 -3.14115 0.00025 0.00021 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000033 0.008088 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.437351e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 3 6 6 7 7 9 9 10 11 11 12 13 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 3 4 5 9 10 13 32 12 13 8 22 10 11 12 14 17 15 16 15 23 24 18 19 25 26 27 20 28 21 29 22 30 22 31 1.8529 1.6121 1.6124 1.9083 1.8039 1.8536 0.9992 1.3838 1.3357 1.165 1.3683 1.405 1.4218 1.4538 1.4342 1.5124 1.4202 1.4493 1.395 1.0938 1.0929 1.4372 1.4341 1.1003 1.1061 1.1062 1.3913 1.0933 1.3934 1.0946 1.4363 1.0939 1.4343 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 5 10 1 12 1 1 10 2 2 9 9 9 14 6 6 10 2 2 6 11 11 15 12 12 14 13 13 18 11 11 11 25 25 26 16 16 20 16 16 21 18 18 22 19 19 22 7 7 20 1 1 1 1 1 1 2 3 6 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 19 19 19 20 20 20 21 21 21 22 22 22 4 5 9 5 9 9 13 32 13 10 11 11 9 12 12 14 17 17 10 15 15 6 16 16 15 23 23 14 24 24 18 19 19 25 26 27 26 27 27 20 28 28 21 29 29 22 30 30 22 31 31 20 21 21 109.1104 109.4921 94.9565 119.5843 110.5064 110.3898 87.0946 108.4003 112.0919 124.0133 113.8795 122.0851 131.792 109.846 118.3613 117.7528 123.126 119.1206 115.808 123.7789 120.4125 115.1569 122.0905 122.7517 122.1703 117.9413 119.8876 119.2123 118.8839 121.9031 118.6384 122.1435 119.2181 110.641 111.9724 110.9906 108.0831 108.4066 106.576 121.1108 118.2044 120.6848 121.0773 120.2798 118.6429 118.2607 121.271 120.4683 118.3117 121.1849 120.5034 119.0436 118.935 122.0214 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A55 8 7 22 31 -1 180.2527 -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 4 5 9 3 3 4 4 5 5 13 13 10 10 13 13 12 12 1 1 11 11 1 1 10 10 2 2 9 9 9 9 17 17 9 9 9 14 14 14 6 6 10 10 2 2 6 6 11 11 23 23 13 13 19 19 13 13 18 18 16 16 28 28 16 16 29 29 18 18 30 30 19 19 31 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 9 9 9 9 9 9 10 10 13 13 12 12 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 32 32 32 10 11 10 11 10 11 9 12 6 16 10 15 2 16 2 12 2 12 14 17 14 17 6 15 6 15 15 23 15 23 25 26 27 25 26 27 14 24 14 24 18 19 18 19 12 24 12 24 20 28 20 28 21 29 21 29 22 30 22 30 22 31 22 31 7 21 7 21 7 20 7 67.0947 -65.5078 -179.1905 9.7561 -171.926 122.2935 -59.3886 -103.1705 75.1474 179.3108 -0.3776 0.4938 -179.8471 0.1396 -179.5839 -0.4542 179.8892 -1.0524 178.6145 -179.237 0.4299 -179.2134 1.066 -0.859 179.4204 0.2352 179.9688 -179.5007 0.2328 0.6521 -179.6664 -179.6158 0.0658 -171.3278 -50.6873 68.2792 8.9552 129.5957 -111.4377 179.2793 -0.4283 -0.4321 179.8603 -179.9101 0.16 -0.2769 179.7932 -0.0194 179.679 -179.6949 0.0035 -179.8886 0.1066 0.0435 -179.9614 179.8811 -0.1133 -0.0484 179.9571 -0.0073 179.9985 179.9977 0.0035 0.0168 -179.9723 -179.9886 0.0222 179.9624 -0.0254 -0.0433 179.9688 -179.9672 0.0207 0.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2980999999998 AuxInfo=1/0/N:17,14,18,19,20,21,15,11,16,22,12,10,9,13,8,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1,20.1/rA:32SSOO1O1N2N2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s2s9;s9;s6s10;s2s6;s11;s12s14;s13;s11;s16;s16;s18;s19;s7s20s21;s14;s15;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446160 0.000000 1.630910 2.837294 0.000000 1.450902 3.962278 2.485885 0.000000 1.450102 4.636397 2.503144 2.528685 0.000000 5.128182 2.579242 5.076215 5.686252 6.093629 0.000000 10.007177 6.604500 9.006637 10.309596 11.161625 6.452625 0.000000 11.056526 7.672328 10.014811 11.338780 12.210515 7.531961 1.092433 0.000000 1.761754 2.827197 2.687220 2.595667 2.577860 3.666669 9.318534 10.402908 0.000000 2.784398 1.724169 3.015741 3.470649 3.792831 2.351503 7.968049 9.057106 1.404113 0.000000 2.727448 4.066748 3.954880 3.414668 2.995766 4.187684 10.321259 11.413271 1.397239 2.404823 0.000000 4.087415 2.550257 4.389374 4.713105 4.943263 1.387387 7.733090 8.821479 2.449512 1.398066 2.805099 0.000000 4.921268 1.710552 4.497187 5.427372 6.022166 1.312581 5.611811 6.704244 3.820987 2.421811 4.714645 2.206220 0.000000 4.032764 4.484815 5.074358 4.657307 4.340057 3.741209 10.160239 11.247158 2.424787 2.776369 1.390560 2.430244 4.618121 0.000000 4.578839 3.897644 5.260302 5.200410 5.159359 2.495794 8.947004 10.023933 2.817634 2.417030 2.421377 1.411807 3.567013 1.397934 0.000000 6.142647 2.715989 5.465533 6.572843 7.277869 2.443929 4.168278 5.260712 5.211915 3.830273 6.155937 3.602900 1.443532 6.031424 4.901496 0.000000 3.036420 5.346768 4.533062 3.576700 2.726467 5.683890 11.757322 12.847491 2.521316 3.792648 1.496208 4.300694 6.169699 2.474130 3.772216 7.603608 0.000000 7.337352 3.985077 6.795176 7.697053 8.475492 2.919998 3.676254 4.721732 6.235445 4.835300 7.005882 4.269526 2.457228 6.644364 5.367698 1.394275 8.490058 0.000000 6.368714 3.010585 5.364064 6.805765 7.490522 3.662914 3.676188 4.721573 5.784886 4.511562 6.907968 4.632221 2.457207 7.001793 6.003037 1.394349 8.276316 2.416103 0.000000 8.532097 5.107175 7.835686 8.856081 9.688847 4.305271 2.402822 3.391992 7.544790 6.147473 8.374057 5.654323 3.735431 8.037063 6.755387 2.414968 9.852317 1.394983 2.789779 0.000000 7.714994 4.389347 6.633101 8.093469 8.840179 4.839970 2.402763 3.391811 7.176910 5.896222 8.292293 5.932911 3.735395 8.334931 7.270390 2.414997 9.668723 2.789787 1.394951 2.415856 0.000000 8.696954 5.270203 7.765842 9.030960 9.850323 5.097424 1.379760 2.472193 7.952084 6.594133 8.942173 6.360439 4.232051 8.789419 7.593193 2.788519 10.381091 2.416049 2.415976 1.394807 1.394720 0.000000 4.888089 5.569118 6.046008 5.457562 4.990227 4.629235 11.081441 12.161133 3.413675 3.863511 2.160779 3.407439 5.613557 1.087246 2.142307 6.998329 2.678263 7.505578 8.022729 8.894551 9.335007 9.721873 0.000000 5.665023 4.720350 6.311205 6.254216 6.207341 2.784421 9.050183 10.099304 3.904018 3.406892 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5.350547 5.510489 4.624017 11.040937 12.177942 3.428557 3.930771 2.173409 3.423505 5.678679 1.093823 2.159421 7.029538 2.706192 7.407246 8.195664 8.779165 9.464454 9.712384 0.000000 5.835928 4.837538 6.376808 6.547672 6.537603 2.724357 8.848275 9.948497 3.932875 3.477247 3.474821 2.170442 4.026260 2.179873 1.092904 5.130415 4.720390 5.177125 6.474425 6.493414 7.583461 7.578321 2.517700 0.000000 4.148235 6.362756 5.835782 4.177796 4.395695 6.203407 12.556250 13.717397 3.474224 4.631397 2.161334 4.834311 6.952620 2.613889 4.006195 8.394518 1.100281 9.065740 9.331201 10.456483 10.692399 11.192905 2.317673 4.695305 0.000000 2.816826 5.693161 4.628877 3.089047 2.705239 6.248583 12.273821 13.434737 2.868857 4.213386 2.182391 4.900217 6.688186 3.338750 4.546969 8.116623 1.106096 9.014301 8.831399 10.375945 10.217051 10.911755 3.567164 5.467263 1.785939 0.000000 3.081975 5.804016 4.753768 2.583676 3.768267 6.239223 12.330002 13.491919 2.964329 4.276519 2.170178 4.883069 6.732866 3.221345 4.454479 8.166458 1.106154 9.028022 8.919732 10.396511 10.303139 10.966277 3.385884 5.341247 1.789637 1.773452 0.000000 7.731966 4.518347 7.144728 8.744370 8.504802 2.495936 4.574512 5.625387 6.168010 4.835165 6.697131 3.852060 2.666428 5.999586 4.626495 2.178508 8.203787 1.093280 3.456889 2.164143 3.948263 3.431688 6.738849 4.368610 8.574505 8.717352 8.698497 0.000000 6.230245 2.759589 4.746886 7.310254 6.952075 4.103491 4.554540 5.605515 5.692837 4.482317 6.947916 4.864640 2.771528 7.158574 6.277290 2.199516 8.272340 3.472919 1.094589 3.951327 2.145227 3.419772 8.225066 6.790615 9.100167 8.420602 8.538695 4.364283 0.000000 9.875901 6.342371 8.983583 10.913963 10.617472 4.915761 2.667310 3.459600 8.486415 7.099849 9.148878 6.298137 4.652125 8.512350 7.143128 3.462417 10.660825 2.170802 3.950395 1.093881 3.497342 2.202906 9.252848 6.849144 11.074927 11.124480 11.124447 2.517061 5.044977 0.000000 8.712961 5.202405 7.182735 9.765431 9.382030 5.882450 2.663778 3.461887 8.117290 6.836209 9.307641 6.944114 4.692146 9.345219 8.291868 3.460286 10.685395 3.949184 2.171745 3.497828 1.093813 2.201434 10.367203 8.588161 11.461308 10.862786 10.970184 5.042009 2.484619 4.395427 0.000000 2.366469 3.506235 0.999155 3.060036 3.055847 6.008328 9.759040 10.818477 3.682554 3.941810 4.943458 5.384571 5.355649 6.123957 6.320752 6.281912 5.411175 7.670431 6.126296 8.701946 7.358552 8.552833 7.078354 7.369887 6.503741 5.149496 5.309313 8.019868 5.215802 9.738015 7.552776 0.000000 0.6480246 0.1033580 0.0911987 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= 237 237 237 237 237 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 12880 NPrTT= 65470 LenC2= 10293 LenP2D= 31893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 236 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1722.84982709331 -1719.54832431434 3.301502778974 -1722.36498877348 -2.816664459142 -1717.37198587714 4.993002896347 -1723.58710849973 -6.215122622590 -1723.56421136560 0.022897134131 -1723.61268010560 -0.048468740009 -1723.62590647397 -0.013226368369 -1723.62623944952 -0.000332975548 -1723.62630740845 -0.000067958931 -1723.62633171983 -0.000024311380 -1723.62633538161 -0.000003661773 -1723.62615222591 0.000183155695 -1723.62615626377 -0.000004037858 -1723.62615329079 0.000002972976 -1723.62615682653 -0.000003535738 -1723.62615693907 -0.000000112544 -1723.62615694083 -0.000000001758 -1723.62615694089 -0.000000000059 -1723.62615694091 -0.000000000017 -1723.62615694091 -0.000000000007 -1723.62615694095 -0.000000000040 -1723.62615694 22 1.720220731813e+03 -8.045420590396e+03 2.595221321177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60454750e+00 -1.18936485e+00 6.26559683e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.050954943 -0.057175873 -0.019673573 0.005760558 0.068124083 0.002452799 -0.058928364 0.045593610 -0.044952465 0.019091956 0.041883258 0.169890725 0.121742056 0.021483411 -0.106287414 0.004449959 -0.023732991 0.001475327 0.178865959 -0.029644049 -0.001131560 -0.180610328 0.030127005 0.001051105 -0.037397789 -0.038693850 -0.007968662 0.034107764 0.011925891 0.000916393 0.028690538 0.016012501 0.002062053 -0.000261796 -0.032016627 -0.001885845 -0.039357703 -0.020806801 0.000476160 -0.025504878 -0.024020863 -0.001545448 0.003737423 -0.010773130 -0.000927646 0.025114002 -0.005956987 -0.001314490 0.010204107 -0.012692137 0.005738536 -0.023164140 -0.016288184 0.004290882 -0.024178197 0.021664958 -0.004528477 0.001748034 -0.030836460 0.008819617 0.009441096 0.027831306 -0.008434055 -0.012086337 0.002370399 0.000154244 0.004458851 -0.000923116 0.000284843 -0.004129418 -0.003690283 -0.000444883 -0.000441208 -0.005764260 0.000168999 0.002969907 0.007681394 -0.002554427 0.003219371 0.008586865 -0.001175719 0.004445942 -0.002270733 -0.000076051 0.006395250 0.001640544 -0.000886358 -0.003155074 -0.004447525 0.001700261 -0.001553644 0.005122624 -0.001704812 -0.002718956 0.009686022 0.006009938 0.180610328 0.040603411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1723.74588245354 -1723.74593304229 -0.000050588746 -1723.74591531543 0.000017726855 -1723.74593359081 -0.000018275378 -1723.74593432776 -0.000000736950 -1723.74593442557 -0.000000097807 -1723.74593443452 -0.000000008952 -1723.74593443508 -0.000000000562 -1723.74593443522 -0.000000000141 -1723.74593443516 0.000000000065 -1723.74593444 10 1.717325858304e+03 -7.893217630096e+03 2.521978365873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218294 IEndB= 218294 NGot= 402653184 MDV= 402517323 LenX= 402517323 LenY= 402451346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.424370 -88.264073 -18.908054 -18.885029 -18.884691 -14.342351 -14.316993 -14.157479 -10.164151 -10.113587 -10.109457 -10.105407 -10.102286 -10.099745 -10.090336 -10.089235 -10.087690 -10.081159 -10.074333 -10.049604 -10.043529 -10.001138 -8.014567 -7.864154 -6.033867 -6.033430 -6.031868 -5.886166 -5.881712 -5.875337 -1.243698 -1.107149 -1.039611 -1.025352 -1.007105 -1.000694 -0.939835 -0.925542 -0.878301 -0.867275 -0.852833 -0.830872 -0.806706 -0.761514 -0.749478 -0.738276 -0.707512 -0.682386 -0.679092 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-0.04033 0.16253 0.13213 -0.13637 0.03094 -0.13151 -0.02651 0.03667 -0.03855 -0.04349 -0.10775 0.10482 0.03634 -0.04226 -0.07179 0.01615 -0.00945 0.00124 0.00001 -0.00053 -0.00105 -0.00992 -0.00520 -0.01740 -0.00766 0.00300 -0.00552 0.00915 0.00273 0.00539 0.00036 -0.00020 0.00029 -0.05974 0.00560 -0.01764 -0.01617 0.00321 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22730 0.97868 1.00418 1.15365 0.60349 1.79525 1.79723 1.79694 0.20960 0.21003 0.20765 0.67094 0.69086 0.71339 0.43627 0.54802 0.26509 0.74116 1.22715 0.98053 1.00397 1.11469 0.86238 1.78901 1.79673 1.80657 0.21168 0.21032 0.20915 0.58532 0.68767 0.80717 0.27330 0.46802 0.80947 1.13258 0.85928 0.95772 0.95052 1.02158 1.01116 1.32809 0.43346 0.31726 0.57682 1.13291 0.85882 0.98740 1.01756 1.07118 1.20055 0.97682 0.38632 0.48126 0.34597 1.13292 0.85881 0.98786 1.01649 1.17496 1.20151 0.86953 0.44136 0.48439 0.29302 1.15978 0.83020 0.89078 0.76409 0.98377 1.08435 0.84556 0.03819 0.14277 0.27019 1.15955 0.83048 0.89779 0.55172 1.03906 0.95235 0.99780 -0.04834 0.32084 0.30570 1.16078 0.82915 0.99283 0.88938 0.97501 0.69897 0.89781 0.10927 0.12622 0.18536 1.17438 0.81370 0.73089 0.73893 0.89834 0.80234 0.87788 -0.05697 -0.01772 0.22095 1.17439 0.81377 0.74028 0.72366 0.90972 0.87021 0.80635 -0.02355 0.05107 0.27281 1.17449 0.81384 0.76934 0.39959 0.93341 0.90026 0.70821 -0.09390 -0.27125 0.18101 1.17438 0.81392 0.77190 0.33654 0.85973 0.91267 0.81602 0.01333 -0.21999 0.19921 1.17445 0.81383 0.75251 0.68774 0.91560 0.83449 0.80731 -0.06446 0.17667 0.26999 1.17441 0.81402 0.75847 0.55356 0.93465 0.92043 0.75343 0.12718 0.10128 0.22765 1.17440 0.81400 0.76004 0.56268 0.92954 0.94787 0.73008 0.05967 0.15454 0.20010 1.17443 0.81374 0.76417 0.49055 0.92056 0.93042 0.72611 -0.21805 -0.34291 0.18561 1.17413 0.81429 0.72025 0.75537 0.83953 0.96355 0.95130 0.10706 0.24205 0.22362 1.17439 0.81396 0.75905 0.57160 0.91769 0.95880 0.73207 0.06078 0.14558 0.19218 1.17437 0.81399 0.75459 0.57795 0.92639 0.94018 0.74935 0.08102 0.08638 0.21173 1.17440 0.81401 0.75805 0.58746 0.94820 0.90844 0.74714 0.11749 0.07298 0.21320 1.17440 0.81402 0.75918 0.58024 0.92972 0.92756 0.74537 0.10049 0.10810 0.20876 1.17427 0.81419 0.76558 0.29222 0.74198 0.96770 0.90927 -0.03555 -0.25321 0.21010 0.51039 0.21779 0.50767 0.20587 0.50892 0.24287 0.50015 0.22398 0.49678 0.20647 0.50340 0.17942 0.50813 0.21750 0.50557 0.20524 0.50563 0.20593 0.46504 0.12596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H 0.950355 0.415700 -0.588470 -0.458781 -0.460831 -0.009673 -0.006954 0.135223 -0.182720 -0.338700 0.484986 0.322292 -0.368138 -0.365087 -0.332906 0.555379 -0.791159 -0.326108 -0.315944 -0.341374 -0.347861 0.413466 0.271823 0.286459 0.248215 0.275874 0.296750 0.317183 0.274371 0.289188 0.288446 0.408996 1.00000 -5.17075673e+00 -8.16135872e-01 5.87242086e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.1428 -2.0744 0.1493 13.3063 -31.4368 -109.4902 -147.8464 -19.0494 3.5295 -1.2714 64.8210 -13.2324 -51.5886 -19.0494 3.5295 -1.2714 -617.4731 -38.1707 19.8616 -47.4026 -114.2603 3.7783 -71.8961 -29.4760 6.9968 2.9585 -8624.5164 -1505.9133 -308.2763 -855.6193 48.9376 -278.2331 40.8771 2.5827 69.9436 -1993.6478 -2179.4876 -422.6832 0.3987 6.7411 -148.9667 0 -1723.7459344 8.453E-9 5.5E-5 48.1928311,-9.8379578,-38.3548733,-14.1627395,2.6240796,-0.9452732 C01 [X(C14H10N3O3S2)] -5.8529915 -1.1948856 0.1334593 @ -0.000199652 0.000017272 0.000144188 -0.000086797 -0.000084445 0.000000374 0.000086858 -0.000015978 0.000030875 0.000049173 0.000044148 0.000113625 0.000074458 0.000014982 -0.000240307 -0.000030809 -0.000040003 -0.000011342 -0.000168444 0.000025741 0.000021211 0.000180813 -0.000012377 -0.000008236 0.000026492 -0.000057034 -0.000028329 0.000019289 0.000030431 0.000007108 0.000025815 0.000057198 0.000000584 -0.000017027 -0.000058021 0.000002358 0.000122027 0.000150320 -0.000000346 -0.000036419 -0.000011406 -0.000007530 -0.000002668 -0.000004903 -0.000002745 -0.000029000 0.000002774 0.000006918 -0.000014422 -0.000012668 -0.000009653 0.000019201 0.000020082 -0.000001496 0.000016018 -0.000020280 -0.000000619 -0.000007576 -0.000024817 -0.000001001 -0.000007658 0.000012160 -0.000001890 -0.000035766 0.000010957 -0.000006729 0.000000262 -0.000011188 -0.000005757 0.000009944 -0.000006381 0.000003692 0.000000477 -0.000018786 0.000016640 0.000002390 -0.000013497 0.000003109 0.000013113 0.000003932 -0.000009100 -0.000010606 -0.000006129 -0.000000290 -0.000001825 0.000012761 -0.000001554 0.000004790 -0.000005550 -0.000002918 0.000007903 0.000012083 -0.000001408 -0.000010353 -0.000011378 -0.000009431 322.2980999999998 AuxInfo=1/0/N:17,14,18,19,20,21,15,11,16,22,12,10,9,13,8,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1,20.1/rA:32SSOO1O1N2N2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s2s9;s9;s6s10;s2s6;s11;s12s14;s13;s11;s16;s16;s18;s19;s7s20s21;s14;s15;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000103465 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H10N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2980999999998 1 1 AuxInfo=1/0/N:17,14,18,19,20,21,15,11,16,22,12,10,9,13,8,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1,20.1/rA:32SSOO1O1N2N2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s2s9;s9;s6s10;s2s6;s11;s12s14;s13;s11;s16;s16;s18;s19;s7s20s21;s14;s15;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31068.inp" -scrdir="/scratch/" chk=000103465-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103465 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 32 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000066 0.063446 0.014762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.912981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1930.1675237342 256 592 256 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2980999999998 AuxInfo=1/0/N:17,14,18,19,20,21,15,11,16,22,12,10,9,13,8,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1,20.1/rA:32SSOO1O1N2N2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s2s9;s9;s6s10;s2s6;s11;s12s14;s13;s11;s16;s16;s18;s19;s7s20s21;s14;s15;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.682362 0.000000 1.852868 2.664302 0.000000 1.612148 4.831143 2.826311 0.000000 1.612373 4.557296 2.833125 2.786651 0.000000 5.338215 2.706488 5.049679 6.343808 6.160978 0.000000 10.508614 6.829016 9.218179 11.570508 11.209559 6.430185 0.000000 11.645295 7.970562 10.314894 12.701328 12.331066 7.577504 1.164987 0.000000 1.908285 2.933619 2.772301 2.897585 2.895737 3.685026 9.511180 10.673638 0.000000 2.935174 1.803872 2.945079 4.017025 3.878675 2.404194 8.119487 9.283307 1.405018 0.000000 2.803561 4.219714 4.103743 3.356362 3.499001 4.233288 10.470617 11.634934 1.421847 2.473462 0.000000 4.264938 2.673589 4.387550 5.214689 5.104326 1.383816 7.747915 8.904407 2.455236 1.453793 2.851858 0.000000 5.224373 1.853618 4.485759 6.311150 6.054661 1.335723 5.631348 6.796273 3.924960 2.520098 4.842916 2.255979 0.000000 4.156589 4.619632 5.203792 4.711140 4.810599 3.720922 10.148052 11.297764 2.444981 2.837187 1.434248 2.428304 4.675141 0.000000 4.743152 4.036348 5.334395 5.491280 5.483623 2.473298 8.881752 10.018936 2.840173 2.494148 2.476608 1.420182 3.606509 1.394981 0.000000 6.516187 2.896718 5.525206 7.601499 7.301750 2.445283 4.182505 5.347486 5.348691 3.948341 6.291738 3.636855 1.449342 6.064466 4.901671 0.000000 3.058629 5.513823 4.764095 3.133447 3.449519 5.745442 11.952711 13.117634 2.580608 3.873640 1.512450 4.363324 6.321612 2.540843 3.840057 7.770434 0.000000 7.706704 4.215603 6.871967 8.759451 8.478234 2.864104 3.671356 4.783046 6.333166 4.939192 7.067911 4.239052 2.482474 6.565858 5.251755 1.437168 8.578452 0.000000 6.869880 3.216879 5.550368 7.957670 7.611861 3.752174 3.671399 4.785451 6.053154 4.723793 7.182550 4.772817 2.523695 7.174609 6.128575 1.434124 8.594410 2.476758 0.000000 8.959493 5.359927 7.977159 10.015857 9.706998 4.255413 2.417330 3.464183 7.674067 6.271923 8.451425 5.629067 3.767494 7.953324 6.628745 2.463240 9.960351 1.391320 2.856742 0.000000 8.242251 4.606164 6.856594 9.314609 8.951196 4.906851 2.414261 3.464645 7.443152 6.102985 8.550577 6.048197 3.796333 8.471298 7.353791 2.461995 9.976089 2.855584 1.393427 2.510929 0.000000 9.184198 5.502409 7.957349 10.253615 9.906876 5.091434 1.368339 2.533320 8.147243 6.753397 9.103056 6.392567 4.263052 8.801618 7.555273 2.814167 10.584425 2.427145 2.427878 1.436282 1.434301 0.000000 4.975649 5.712253 6.192715 5.350547 5.510488 4.624016 11.040936 12.177941 3.428558 3.930771 2.173409 3.423505 5.678678 1.093822 2.159421 7.029538 2.706192 7.407246 8.195664 8.779164 9.464454 9.712384 0.000000 5.835928 4.837538 6.376808 6.547672 6.537602 2.724357 8.848275 9.948497 3.932875 3.477247 3.474820 2.170442 4.026261 2.179872 1.092904 5.130416 4.720390 5.177125 6.474425 6.493414 7.583461 7.578321 2.517699 0.000000 4.148236 6.362757 5.835783 4.177796 4.395695 6.203407 12.556250 13.717397 3.474225 4.631397 2.161335 4.834312 6.952620 2.613889 4.006196 8.394518 1.100282 9.065740 9.331201 10.456483 10.692399 11.192905 2.317673 4.695305 0.000000 2.816826 5.693161 4.628877 3.089046 2.705238 6.248582 12.273821 13.434736 2.868857 4.213386 2.182391 4.900216 6.688185 3.338750 4.546970 8.116622 1.106096 9.014300 8.831399 10.375945 10.217051 10.911755 3.567164 5.467263 1.785940 0.000000 3.081975 5.804017 4.753769 2.583676 3.768267 6.239223 12.330002 13.491919 2.964330 4.276519 2.170178 4.883069 6.732865 3.221345 4.454479 8.166459 1.106154 9.028021 8.919732 10.396511 10.303139 10.966277 3.385884 5.341247 1.789637 1.773451 0.000000 7.731966 4.518347 7.144728 8.744369 8.504801 2.495936 4.574512 5.625387 6.168009 4.835165 6.697131 3.852059 2.666428 5.999586 4.626494 2.178508 8.203787 1.093280 3.456890 2.164143 3.948263 3.431688 6.738848 4.368610 8.574505 8.717352 8.698497 0.000000 6.230245 2.759589 4.746886 7.310254 6.952075 4.103492 4.554540 5.605515 5.692837 4.482317 6.947916 4.864640 2.771529 7.158575 6.277291 2.199516 8.272340 3.472919 1.094589 3.951328 2.145226 3.419772 8.225066 6.790616 9.100168 8.420602 8.538696 4.364283 0.000000 9.875900 6.342370 8.983582 10.913962 10.617471 4.915761 2.667309 3.459600 8.486415 7.099848 9.148878 6.298137 4.652125 8.512349 7.143127 3.462416 10.660825 2.170802 3.950395 1.093880 3.497342 2.202905 9.252848 6.849145 11.074927 11.124480 11.124447 2.517061 5.044977 0.000000 8.712961 5.202404 7.182734 9.765431 9.382030 5.882450 2.663778 3.461886 8.117290 6.836209 9.307641 6.944114 4.692147 9.345220 8.291868 3.460286 10.685395 3.949185 2.171745 3.497829 1.093813 2.201435 10.367203 8.588162 11.461309 10.862786 10.970184 5.042010 2.484619 4.395427 0.000000 2.366469 3.506235 0.999155 3.060036 3.055847 6.008328 9.759040 10.818477 3.682553 3.941810 4.943458 5.384571 5.355649 6.123957 6.320752 6.281912 5.411175 7.670431 6.126296 8.701946 7.358551 8.552833 7.078354 7.369886 6.503741 5.149496 5.309313 8.019868 5.215802 9.738014 7.552776 0.000000 C14H10N3O3S2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2980999999998 AuxInfo=1/0/N:17,14,18,19,20,21,15,11,16,22,12,10,9,13,8,6,7,3,4,5,2,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2,17.2,19.1,20.1/rA:32SSOO1O1N2N2N1C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;s1;;;s7;s1;s2s9;s9;s6s10;s2s6;s11;s12s14;s13;s11;s16;s16;s18;s19;s7s20s21;s14;s15;s17;s17;s17;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6480246 0.1033580 0.0911988 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= 12880 NPrTT= 65470 LenC2= 10293 LenP2D= 31893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.17D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 236 236 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1722.93581431304 -1718.94038305124 3.995431261803 -1721.89855129226 -2.958168241017 -1716.16130174370 5.737249548554 -1723.61338034048 -7.452078596782 -1720.96051476086 2.652865579628 -1723.36658735329 -2.406072592433 -1723.65700233903 -0.290414985736 -1723.73376632424 -0.076763985215 -1723.74287759601 -0.009111271774 -1723.74541398624 -0.002536390226 -1723.74563294837 -0.000218962133 -1723.74572733581 -0.000094387435 -1723.74577104853 -0.000043712725 -1723.74578370931 -0.000012660779 -1723.74578692286 -0.000003213552 -1723.74589576577 -0.000108842903 -1723.74589677243 -0.000001006658 -1723.74589052772 0.000006244711 -1723.74589938848 -0.000008860764 -1723.74590063860 -0.000001250118 -1723.74590068188 -0.000000043287 -1723.74590068516 -0.000000003277 -1723.74590068547 -0.000000000311 -1723.74590068554 -0.000000000066 -1723.74590068562 -0.000000000078 -1723.74590068559 0.000000000030 -1723.74590069 27 1.717325943791e+03 -7.893217609424e+03 2.521978241213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218710 IEndB= 218710 NGot= 402653184 MDV= 402516907 LenX= 402516907 LenY= 402450930 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.47D-14 1.01D-09 XBig12= 9.98D+03 8.46D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.47D-14 1.01D-09 XBig12= 3.44D+03 1.30D+01. 96 vectors produced by pass 2 Test12= 1.47D-14 1.01D-09 XBig12= 2.27D+01 9.15D-01. 96 vectors produced by pass 3 Test12= 1.47D-14 1.01D-09 XBig12= 1.99D-02 2.40D-02. 90 vectors produced by pass 4 Test12= 1.47D-14 1.01D-09 XBig12= 7.21D-06 2.43D-04. 27 vectors produced by pass 5 Test12= 1.47D-14 1.01D-09 XBig12= 9.47D-10 3.04D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.01D-09 XBig12= 1.57D-13 4.89D-08. 1 vectors produced by pass 7 Test12= 1.47D-14 1.01D-09 XBig12= 4.68D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 505 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 691.921 62.255 226.091 -0.790 -0.395 101.620 2366.492 384.130 581.891 -9.806 -4.183 236.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3522.400S 2017-07-29T20:31:43.000+02:00 -88.42437 -88.26408 -18.90806 -18.88503 -18.88470 -14.34235 -14.31699 -14.15748 -10.16415 -10.11359 -10.10946 -10.10540 -10.10228 -10.09975 -10.09034 -10.08923 -10.08769 -10.08115 -10.07433 -10.04960 -10.04353 -10.00114 -8.01457 -7.86416 -6.03387 -6.03343 -6.03187 -5.88617 -5.88172 -5.87534 -1.24370 -1.10715 -1.03961 -1.02536 -1.00710 -1.00070 -0.93983 -0.92554 -0.87830 -0.86727 -0.85283 -0.83087 -0.80671 -0.76152 -0.74948 -0.73828 -0.70751 -0.68238 -0.67909 -0.65733 -0.63788 -0.63588 -0.61555 -0.59774 -0.58880 -0.58133 -0.56949 -0.56465 -0.56071 -0.55024 -0.54619 -0.54088 -0.53324 -0.51920 -0.50945 -0.50566 -0.49529 -0.48727 -0.48368 -0.47659 -0.46263 -0.45312 -0.44895 -0.43996 -0.41667 -0.41118 -0.40835 -0.39067 -0.38276 -0.37086 -0.36231 -0.35695 -0.35233 -0.35074 -0.34073 -0.30186 -0.29925 -0.22991 -0.22475 -0.21448 -0.18827 -0.17282 -0.17192 -0.14135 -0.13978 -0.11550 -0.09859 -0.08586 -0.07369 -0.06010 -0.04869 -0.04007 -0.02268 -0.01565 -0.01301 -0.00324 0.00779 0.01217 0.01911 0.03299 0.04401 0.04809 0.05581 0.06024 0.06131 0.07647 0.09660 0.10136 0.10264 0.11665 0.12245 0.13058 0.13502 0.14605 0.14892 0.15913 0.16780 0.17184 0.17544 0.17622 0.18060 0.18551 0.19748 0.20539 0.21015 0.21527 0.21669 0.22317 0.22633 0.23650 0.23967 0.24820 0.24997 0.25277 0.25925 0.26706 0.27000 0.27210 0.29095 0.29472 0.29581 0.30009 0.30050 0.30476 0.30935 0.32524 0.33186 0.34362 0.35810 0.36434 0.38682 0.38970 0.39782 0.41457 0.42634 0.42783 0.44723 0.45194 0.46383 0.46878 0.47448 0.47972 0.48775 0.50020 0.50478 0.51789 0.52612 0.52751 0.53362 0.54670 0.56244 0.58855 0.59598 0.62010 0.63712 0.64620 0.65010 0.66092 0.66633 0.69128 0.70850 0.71594 0.74042 0.74129 0.75593 0.77438 0.79592 0.81178 0.83165 0.83980 0.85089 0.87213 0.87916 0.88514 0.90302 0.92295 0.96385 0.98778 1.00051 1.00598 1.02025 1.04667 1.06081 1.08279 1.09196 1.10166 1.13431 1.18257 1.21188 1.23575 1.25272 1.26889 1.30773 1.31835 1.37532 1.50280 4.93810 4.95799 4.96274 4.99106 5.04268 5.19200 7.24976 7.42007 22.11030 22.20998 22.32947 22.38114 22.40027 22.43273 22.44098 22.49830 22.52976 22.54035 22.54398 22.57077 22.59219 22.65973 31.05919 31.31512 31.41369 41.27183 41.29611 41.34829 191.48707 191.70154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H 0.950366 0.415771 -0.588432 -0.458824 -0.460828 -0.009728 -0.006943 0.135217 -0.182751 -0.338793 0.485086 0.322287 -0.368141 -0.365102 -0.332843 0.555321 -0.791085 -0.326134 -0.315838 -0.341324 -0.347888 0.413446 0.271846 0.286452 0.248194 0.275816 0.296692 0.317194 0.274355 0.289164 0.288453 0.408993 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S O O O N N N C C C C C C C C C C C C C C 0.950366 0.415771 -0.179438 -0.458824 -0.460828 -0.009728 -0.006943 0.135217 -0.182751 -0.338793 0.485086 0.322287 -0.368141 -0.093256 -0.046392 0.555321 0.029618 -0.008940 -0.041482 -0.052160 -0.059435 0.413446 1.00000 -5.91777825e+00 8.20113539e-01 -9.64606009e-02 6.91921269e+02 6.22548452e+01 2.26090868e+02 -7.89547742e-01 -3.94725186e-01 1.01619764e+02 -6.9409 -2.3040 -0.0027 -0.0017 -0.0015 2.5994 16.5401 35.8096 44.2162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5030 35.8071 44.1875 58.0892 80.3051 87.7593 115.8476 138.1754 146.6598 162.7839 172.5390 177.4003 185.7604 217.4386 232.7496 241.3689 271.8930 291.1700 319.5298 328.9311 346.3950 364.7029 394.1504 400.3737 446.4170 450.4102 462.0894 510.7570 516.6945 528.8627 543.6170 551.6439 559.4075 574.0914 618.6262 624.1817 664.6136 706.5034 723.8067 729.3708 757.5586 808.9486 821.2914 840.6978 841.0154 859.4814 876.1154 928.3225 971.9728 978.7696 985.3547 988.4223 1003.9289 1009.0915 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