Gaussian 09 GINC-KIMIK2034 CBGUSER 000268611 EM64L-G09RevD.01 1-Mar-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 180.20699999999994 0 1 AuxInfo=1/0/N:8,11,6,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SSO1N2NC3C3CC3C3CHHHHHHHH/rB:;;;;s4;s1s6;s6;s1s2s4;s3s5s7;s2;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6104.inp" -scrdir="/scratch/" chk=000268611.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 000268611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 8 11 11 11 7 9 9 11 10 6 9 10 18 19 7 8 10 12 13 14 15 16 17 1.7303 1.7697 1.7275 1.7984 1.2245 1.415 1.3186 1.3968 1.0017 1.0095 1.3852 1.4744 1.4614 1.0995 1.1064 1.1064 1.0998 1.098 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 10 10 18 4 4 7 1 1 6 6 6 6 12 12 13 1 1 2 3 3 5 2 2 2 15 15 16 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 9 11 9 18 19 19 7 8 8 6 10 10 12 13 14 13 14 14 2 4 4 5 7 7 15 16 17 16 17 17 90.1821 103.9283 112.1071 124.9468 118.7467 116.3064 114.1802 119.3291 126.4907 110.3998 123.91 125.6901 113.1555 110.9433 110.9626 108.3657 108.3894 104.627 120.9548 113.1308 125.9144 118.6245 123.7765 117.5991 111.9635 108.1707 111.9634 108.7872 107.0888 108.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 11 11 9 9 9 9 9 6 6 18 18 19 19 4 4 8 8 4 4 4 7 7 7 1 1 6 6 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 6 6 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 10 2 4 1 4 15 16 17 7 8 1 2 3 7 3 7 1 10 1 10 12 13 14 12 13 14 3 5 3 5 0.0067 -179.9936 179.9775 0.0106 -179.9987 -0.0363 -60.1328 -179.9905 60.151 0.0304 -179.962 -0.0246 -179.9895 -179.9082 0.0959 -0.0175 179.9866 -0.0219 179.9785 179.97 -0.0297 -0.363 121.684 -122.4554 179.6455 -58.3074 57.5532 -179.7445 0.2512 0.2551 -179.7492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 114 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3731 LenP2D= 12265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.50D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00392 0.01105 0.01277 0.01330 0.01454 0.01505 0.01582 0.01637 0.01735 0.01735 0.01834 0.02058 0.07543 0.07550 0.10034 0.10450 0.11598 0.15992 0.16000 0.16000 0.16000 0.16000 0.16078 0.16104 0.19274 0.24952 0.25000 0.25000 0.25000 0.25000 0.25025 0.25323 0.28026 0.29384 0.30985 0.32699 0.32986 0.33014 0.33703 0.33719 0.33756 0.33929 0.35779 0.37979 0.42841 0.46032 0.46391 0.47342 0.48359 0.59491 0.91538 RFO step: Lambda=-1.49136758D-05. 1 2 3 0.00222782 0.00000314 0.00000000 0.00000261 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.45744 3.45917 3.39691 3.55843 2.40958 2.65431 2.50006 2.62360 1.92586 1.92650 2.64676 2.84540 2.79963 2.08152 2.08477 2.08459 2.07584 2.08064 2.07583 1.51358 1.72612 1.97314 2.15531 2.04682 2.08105 2.00546 2.06956 2.20817 1.92930 2.15019 2.20370 1.90342 1.93821 1.93848 1.91968 1.92044 1.84318 2.08508 2.00330 2.19481 2.11562 2.12127 2.04629 1.91060 1.83736 1.91059 1.94078 1.92174 1.94078 0.00010 -3.14151 3.14151 -0.00002 3.14100 -0.00067 -1.05407 3.14152 1.05391 0.00017 -3.14137 -0.00008 3.14159 -3.13987 0.00187 0.00048 -3.14098 -0.00017 3.14144 3.14136 -0.00021 -0.00611 2.11212 -2.12546 3.13554 -1.02941 1.01619 -3.13821 0.00325 0.00336 -3.13837 0.00025 -0.00022 -0.00103 0.00072 -0.00103 0.00065 -0.00129 0.00048 -0.00034 -0.00019 -0.00073 -0.00042 -0.00029 -0.00013 0.00010 0.00010 -0.00006 -0.00017 -0.00006 0.00030 0.00040 0.00027 0.00015 0.00020 -0.00035 0.00013 0.00010 -0.00023 -0.00048 -0.00022 0.00071 0.00030 -0.00007 -0.00007 -0.00009 -0.00009 0.00001 -0.00026 -0.00022 0.00048 -0.00053 -0.00022 0.00074 -0.00017 0.00002 -0.00017 0.00009 0.00011 0.00010 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00162 0.00048 0.00041 0.00195 0.00027 -0.00024 -0.00074 -0.00079 -0.00024 -0.00028 -0.00063 0.00053 -0.00107 -0.00004 -0.00010 -0.00010 -0.00020 -0.00025 -0.00020 -0.00068 -0.00051 0.00040 -0.00040 0.00003 0.00037 -0.00016 0.00007 0.00010 0.00018 -0.00084 0.00066 0.00027 -0.00032 -0.00032 0.00010 0.00011 0.00016 -0.00051 0.00025 0.00025 0.00038 -0.00036 -0.00002 -0.00098 -0.00042 -0.00098 0.00070 0.00088 0.00070 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00006 -0.00001 -0.00009 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00011 -0.00010 0.00000 0.00010 -0.00010 -0.00003 -0.00007 -0.00002 -0.00005 0.00113 -0.00066 -0.00311 0.00293 -0.00092 0.00159 -0.00190 0.00145 -0.00049 -0.00027 -0.00114 -0.00118 -0.00033 -0.00039 0.00036 0.00036 -0.00010 -0.00044 -0.00010 0.00131 0.00145 0.00083 0.00115 0.00111 -0.00226 0.00054 0.00041 -0.00095 -0.00165 -0.00100 0.00266 0.00183 -0.00033 -0.00033 -0.00046 -0.00046 -0.00036 -0.00101 -0.00104 0.00205 -0.00199 -0.00094 0.00294 -0.00087 0.00007 -0.00088 0.00058 0.00043 0.00059 0.00027 0.00012 0.00016 -0.00040 -0.00027 0.00036 0.00030 0.00003 -0.00026 -0.00020 -0.00014 0.00043 -0.00018 0.00025 -0.00051 0.00025 -0.00051 -0.00011 0.00005 -0.00018 -0.00002 -0.00004 0.00040 -0.00047 0.00004 0.00047 -0.00039 -0.00056 0.00020 -0.00073 0.00003 0.00275 -0.00018 -0.00270 0.00488 -0.00065 0.00135 -0.00264 0.00067 -0.00073 -0.00055 -0.00177 -0.00064 -0.00140 -0.00043 0.00025 0.00025 -0.00030 -0.00068 -0.00030 0.00064 0.00094 0.00124 0.00075 0.00114 -0.00189 0.00038 0.00047 -0.00085 -0.00147 -0.00185 0.00332 0.00210 -0.00065 -0.00065 -0.00035 -0.00035 -0.00020 -0.00152 -0.00078 0.00230 -0.00161 -0.00131 0.00292 -0.00186 -0.00036 -0.00186 0.00128 0.00130 0.00128 0.00025 0.00011 0.00014 -0.00037 -0.00025 0.00032 0.00037 0.00002 -0.00034 -0.00019 -0.00013 0.00040 -0.00016 0.00022 -0.00051 0.00023 -0.00050 -0.00010 0.00004 -0.00016 -0.00002 -0.00003 0.00050 -0.00057 0.00004 0.00057 -0.00050 -0.00059 0.00014 -0.00075 -0.00002 3.46019 3.45899 3.39421 3.56331 2.40893 2.65567 2.49742 2.62427 1.92513 1.92595 2.64499 2.84475 2.79823 2.08109 2.08502 2.08484 2.07553 2.07996 2.07553 1.51422 1.72706 1.97438 2.15606 2.04796 2.07916 2.00584 2.07003 2.20732 1.92783 2.14834 2.20702 1.90552 1.93756 1.93782 1.91932 1.92008 1.84298 2.08355 2.00252 2.19712 2.11401 2.11996 2.04921 1.90874 1.83701 1.90873 1.94206 1.92304 1.94207 0.00035 -3.14140 -3.14154 -0.00039 3.14075 -0.00035 -1.05370 3.14153 1.05358 -0.00002 -3.14150 0.00032 3.14144 -3.13965 0.00135 0.00070 -3.14148 -0.00027 3.14148 3.14120 -0.00023 -0.00614 2.11262 -2.12602 3.13558 -1.02884 1.01570 -3.13880 0.00338 0.00261 -3.13839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001287 0.000333 0.006681 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372090e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 8 11 11 11 7 9 9 11 10 6 9 10 18 19 7 8 10 12 13 14 15 16 17 1.8296 1.8305 1.7976 1.883 1.2751 1.4046 1.323 1.3884 1.0191 1.0195 1.4006 1.5057 1.4815 1.1015 1.1032 1.1031 1.0985 1.101 1.0985 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = 0.0007|-DE/DX = -0.001|-DE/DX = 0.0007|-DE/DX = -0.0013|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 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 7 9 6 10 10 18 4 4 7 1 1 6 6 6 6 12 12 13 1 1 2 3 3 5 2 2 2 15 15 16 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 9 11 9 18 19 19 7 8 8 6 10 10 12 13 14 13 14 14 2 4 4 5 7 7 15 16 17 16 17 17 86.722 98.8993 113.0526 123.4904 117.2743 119.2353 114.9042 118.5768 126.519 110.5408 123.1965 126.2627 109.0579 111.0511 111.0664 109.9895 110.0329 105.6065 119.466 114.7804 125.7535 121.2162 121.54 117.2438 109.4693 105.2732 109.469 111.1985 110.1077 111.1987 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 9 9 7 7 11 11 9 9 9 9 9 6 6 18 18 19 19 4 4 8 8 4 4 4 7 7 7 1 1 6 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 9 9 11 11 11 6 6 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 6 10 2 4 1 4 15 16 17 7 8 1 2 3 7 3 7 1 10 1 10 12 13 14 12 13 14 3 5 3 0.006 -179.9954 -180.005 -0.0009 179.9661 -0.0385 -60.3936 179.9957 60.3849 0.0096 -179.9874 -0.0045 179.9999 -179.9011 0.1069 0.0274 -179.9646 -0.01 179.9914 179.9867 -0.0119 -0.3501 121.0156 -121.7798 179.6533 -58.981 58.2236 -179.806 0.186 0.1925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.20699999999994 AuxInfo=1/0/N:8,11,6,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SSO1N2NC3C3CC3C3CHHHHHHHH/rB:;;;;s4;s1s6;s6;s1s2s4;s3s5s7;s2;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.043146 0.000000 3.959532 6.526391 0.000000 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-0.02069 -0.01559 0.00347 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74103 1.22736 0.97771 1.00676 1.08613 0.83605 1.79079 1.79980 1.80710 0.21109 0.20959 0.20911 0.61393 0.73090 0.81582 0.26307 0.49255 0.83559 0.74101 1.22740 0.97709 1.00771 1.08753 0.79386 1.78916 1.79803 1.81054 0.21171 0.21030 0.20880 0.59090 0.70472 0.85742 0.22250 0.50961 0.89300 1.13243 0.85927 0.96958 0.84048 1.20846 1.16458 1.04126 0.34207 0.29802 0.37675 1.15975 0.83032 0.88292 0.75332 1.00280 1.03628 0.89133 0.09894 0.04442 0.29755 1.15911 0.83129 0.82522 0.72806 0.99024 0.96664 1.19471 0.23344 0.16837 0.56222 1.17446 0.81400 0.77667 0.26687 0.83221 0.94457 0.77478 0.04759 -0.19572 0.17865 1.17423 0.81394 0.74149 0.64455 0.90721 0.86442 0.89860 0.08396 0.00644 0.32673 1.17414 0.81433 0.72584 0.70649 0.94772 0.87213 0.93750 0.19167 0.16344 0.22619 1.17437 0.81405 0.77625 0.64779 0.89920 0.87577 0.84202 0.08774 0.15753 0.29011 1.17447 0.81397 0.79242 0.19160 0.90970 0.85105 0.75949 0.11471 0.03020 0.13902 1.17418 0.81436 0.72717 0.81425 0.89894 0.86462 0.97583 0.18900 0.13191 0.26565 0.50872 0.25303 0.50251 0.24753 0.50247 0.24742 0.50410 0.20890 0.50501 0.23920 0.50411 0.20891 0.50141 0.18373 0.49297 0.17196 -2.0517 1.6988 0.0135 2.6637 -70.9066 -74.7549 -81.1653 12.3495 0.0428 0.0198 4.7023 0.8540 -5.5564 12.3495 0.0428 0.0198 14.4988 -41.3406 0.1930 49.9525 11.2877 0.2161 28.2851 -20.7156 0.1423 0.0376 -2298.8119 -771.8592 -101.5648 256.3447 -0.0019 107.3653 0.4970 -0.6373 0.4041 -557.0635 -477.1103 -159.1503 0.2581 -0.0198 20.1695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.20699999999994 AuxInfo=1/0/N:8,11,6,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SSO1N2NC3C3CC3C3CHHHHHHHH/rB:;;;;s4;s1s6;s6;s1s2s4;s3s5s7;s2;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.133572 0.000000 4.095900 6.659642 0.000000 2.670423 2.785789 4.360312 0.000000 3.132863 6.232418 2.321282 4.800047 0.000000 2.665966 4.014351 2.977240 1.404603 3.776616 0.000000 1.829597 4.279734 2.407697 2.364628 2.450614 1.400604 0.000000 4.145047 5.286043 2.932570 2.502679 4.550092 1.505720 2.595933 0.000000 1.830516 1.797570 4.868680 1.322977 4.658474 2.275627 2.513007 3.665315 0.000000 2.917255 5.718736 1.275095 3.784348 1.388352 2.571224 1.481498 3.172968 3.979894 0.000000 4.568029 1.883042 7.319897 2.968054 7.439300 4.371622 5.155406 5.225584 2.797210 6.633359 0.000000 4.757906 5.235090 4.029742 2.544548 5.595681 2.136255 3.461005 1.101493 3.854643 4.235384 4.784543 0.000000 4.581020 5.956093 2.703320 3.242698 4.526758 2.162781 2.935209 1.103211 4.312107 3.177352 5.951194 1.805871 0.000000 4.579803 5.961163 2.693208 3.247245 4.516319 2.162901 2.930948 1.103117 4.315368 3.168106 5.959296 1.806274 1.757481 0.000000 4.736443 2.476163 7.115308 2.853385 7.425236 4.181549 5.088467 4.877738 2.965836 6.529435 1.098485 4.362936 5.455842 5.746907 0.000000 5.428215 2.418762 8.398798 4.059190 8.407344 5.463784 6.188913 6.320270 3.750043 7.670335 1.101029 5.839860 7.036557 7.044929 1.814833 0.000000 4.736727 2.476156 7.116072 2.852796 7.424443 4.181195 5.088423 4.877231 2.965749 6.529424 1.098482 4.359562 5.739279 5.465377 1.800834 1.814832 0.000000 2.686702 5.811728 3.253511 4.845911 1.019121 4.070536 2.670094 5.100115 4.424147 2.127817 7.215601 6.073997 5.179044 5.168996 7.289278 8.109573 7.287492 0.000000 4.148827 7.251845 2.523108 5.735455 1.019462 4.616312 3.370854 5.181084 5.665836 2.064948 8.436817 6.266033 5.035764 5.024271 8.396487 9.415868 8.395919 1.758623 0.000000 1.7390135 0.4865493 0.3820147 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3720 LenP2D= 12201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.70D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 136 136 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1213.27110085531 -1212.41859533113 0.852505524181 -1213.12497094534 -0.706375614208 -1213.48208596012 -0.357115014781 -1213.54840030412 -0.066314343999 -1213.58509387364 -0.036693569528 -1213.58743662162 -0.002342747978 -1213.58797709699 -0.000540475367 -1213.58805826912 -0.000081172135 -1213.58806278305 -0.000004513929 -1213.58818632311 -0.000123540061 -1213.58818646120 -0.000000138083 -1213.58818630782 0.000000153372 -1213.58818651585 -0.000000208021 -1213.58818652408 -0.000000008235 -1213.58818652432 -0.000000000240 -1213.58818652435 -0.000000000029 -1213.58818652435 0.000000000004 -1213.58818652435 -0.000000000001 -1213.58818652 19 1.210350176525e+03 -4.434209493015e+03 1.226371650286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.07187848e-01 6.68369716e-01 5.32631201e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.006902232 0.056550647 -0.000115292 -0.016438367 0.041856943 -0.000074026 0.035955835 -0.059752883 -0.000137942 0.008224733 -0.016448214 -0.000016959 -0.004407374 -0.001471273 -0.000006003 -0.021738830 -0.004286838 0.000039509 0.011246328 -0.018939654 0.000047286 0.013224375 -0.018085110 0.000052158 0.011199053 -0.020082418 0.000093445 -0.013494047 0.054163799 0.000110860 -0.011637004 -0.032123903 0.000044868 -0.004342945 0.003258936 -0.000001534 -0.000089376 0.000142369 0.000957945 -0.000131048 0.000157368 -0.001010191 0.001371180 0.001158034 -0.001721794 -0.000492821 0.004735329 -0.000007878 0.001371673 0.001162642 0.001719018 -0.011837555 0.012469794 0.000056224 0.008918424 -0.004465568 -0.000029694 0.059752883 0.017392551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1213.60383485383 -1213.60391073515 -0.000075881326 -1213.60386275169 0.000047983460 -1213.60394082921 -0.000078077512 -1213.60394512684 -0.000004297635 -1213.60406777574 -0.000122648899 -1213.60406744829 0.000000327454 -1213.60406778775 -0.000000339463 -1213.60406798448 -0.000000196731 -1213.60406801634 -0.000000031859 -1213.60406801868 -0.000000002338 -1213.60406801873 -0.000000000056 -1213.60406801875 -0.000000000018 -1213.60406801875 0.000000000002 -1213.60406802 14 1.209572208815e+03 -4.404121086872e+03 1.211878017564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -88.136185 -88.121501 -18.736732 -14.026702 -14.019399 -10.019141 -10.000243 -9.963266 -9.949009 -9.935680 -9.890164 -7.737554 -7.722492 -5.759539 -5.755285 -5.748621 -5.746039 -5.740185 -5.731847 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74108 1.22729 0.97865 1.00655 1.08887 0.85835 1.79017 1.79744 1.80725 0.21156 0.21039 0.20950 0.59957 0.69428 0.81134 0.32365 0.51797 0.86436 0.74107 1.22731 0.97827 1.00718 1.09229 0.83272 1.78813 1.79605 1.81065 0.21225 0.21097 0.20915 0.57094 0.67317 0.85359 0.27528 0.51740 0.91676 1.13253 0.85919 0.97339 0.86334 1.20937 1.11831 1.04522 0.37256 0.30054 0.39400 1.15974 0.83032 0.88396 0.75010 1.00769 1.03193 0.89290 0.09039 0.04038 0.30183 1.15913 0.83130 0.82466 0.73373 0.98930 0.96281 1.18866 0.23288 0.16773 0.54971 1.17449 0.81404 0.77632 0.29118 0.83018 0.93591 0.76897 0.04517 -0.20503 0.18079 1.17440 0.81394 0.73964 0.67537 0.88386 0.82510 0.88084 0.08450 0.01048 0.32475 1.17417 0.81433 0.72765 0.70764 0.94941 0.85138 0.94069 0.18508 0.15595 0.22989 1.17454 0.81404 0.77094 0.67969 0.86498 0.85448 0.81574 0.10168 0.14016 0.28521 1.17454 0.81401 0.79066 0.23537 0.89519 0.84336 0.74662 0.11934 0.01888 0.15336 1.17429 0.81433 0.72947 0.81720 0.90023 0.81532 0.97337 0.20023 0.13221 0.25904 0.50847 0.26136 0.50357 0.24420 0.50355 0.24397 0.50457 0.20783 0.50537 0.24800 0.50457 0.20781 0.49140 0.18562 0.48732 0.17380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O N N C C C C C C H H H H H H H H 0.261732 0.286828 -0.268449 0.010760 -0.639908 0.387982 -0.412890 -0.736190 -0.501454 0.208681 -0.815686 0.230168 0.252231 0.252479 0.287606 0.246631 0.287620 0.322979 0.338880 0.00000 -7.51674845e-01 6.93742111e-01 3.79374279e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9106 1.7633 0.0096 2.5999 -71.2479 -74.4642 -81.7852 13.6548 0.0339 0.0153 4.5845 1.3682 -5.9527 13.6548 0.0339 0.0153 25.0618 -47.8567 0.0865 49.7782 11.0576 0.1178 29.2946 -24.1637 0.0878 0.0285 -2363.7749 -823.5447 -102.9727 275.9561 -0.0733 114.3600 0.4229 -0.5446 0.3439 -573.3368 -489.3688 -167.9756 0.1695 -0.0437 23.4224 0 -1213.604068 5.343E-9 5.091E-4 3.4084719,1.0172483,-4.4257202,10.1520215,0.0252187,0.0113671 C01 [X(C6H8N2O1S2)] -0.7516748 0.6937421 0.0037937 @ -0.000403736 -0.000097899 -0.000006678 0.001506438 0.000266689 -0.000003031 -0.000480891 0.000920135 0.000012638 -0.000590019 0.001527811 -0.000014305 0.000459427 0.000111094 0.000006618 0.000712717 0.000358480 -0.000000055 0.000706589 -0.001686673 0.000016373 -0.000504915 0.000468367 -0.000000175 -0.000922157 -0.000869887 0.000019424 -0.000503685 -0.000491931 -0.000030203 -0.000820454 -0.000776760 0.000001029 0.000221117 -0.000067938 -0.000000896 0.000055552 -0.000007379 -0.000085467 0.000056746 -0.000006908 0.000085110 0.000073667 0.000118242 0.000016812 0.000169112 -0.000009541 -0.000000336 0.000074346 0.000118419 -0.000016797 0.000398811 -0.000145823 -0.000003543 -0.000208666 0.000271503 0.000003483 180.20699999999994 AuxInfo=1/0/N:8,11,6,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SSO1N2NC3C3CC3C3CHHHHHHHH/rB:;;;;s4;s1s6;s6;s1s2s4;s3s5s7;s2;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000268611 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.20699999999994 0 1 AuxInfo=1/0/N:8,11,6,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SSO1N2NC3C3CC3C3CHHHHHHHH/rB:;;;;s4;s1s6;s6;s1s2s4;s3s5s7;s2;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6454.inp" -scrdir="/scratch/" chk=000268611-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 000268611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.001663 0.000503 0.012900 0.004773 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.699625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.0668157665 142 320 142 49 49 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.20699999999994 AuxInfo=1/0/N:8,11,6,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SSO1N2NC3C3CC3C3CHHHHHHHH/rB:;;;;s4;s1s6;s6;s1s2s4;s3s5s7;s2;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.133572 0.000000 4.095900 6.659642 0.000000 2.670423 2.785789 4.360312 0.000000 3.132863 6.232418 2.321282 4.800047 0.000000 2.665967 4.014350 2.977240 1.404603 3.776617 0.000000 1.829597 4.279733 2.407697 2.364628 2.450614 1.400604 0.000000 4.145047 5.286043 2.932570 2.502679 4.550092 1.505720 2.595933 0.000000 1.830517 1.797569 4.868680 1.322978 4.658474 2.275627 2.513007 3.665315 0.000000 2.917256 5.718736 1.275095 3.784348 1.388351 2.571225 1.481499 3.172968 3.979895 0.000000 4.568029 1.883042 7.319897 2.968054 7.439300 4.371622 5.155406 5.225584 2.797210 6.633359 0.000000 4.757906 5.235090 4.029741 2.544548 5.595680 2.136254 3.461004 1.101493 3.854644 4.235384 4.784544 0.000000 4.581020 5.956093 2.703320 3.242698 4.526758 2.162780 2.935209 1.103210 4.312107 3.177353 5.951194 1.805871 0.000000 4.579803 5.961163 2.693209 3.247245 4.516319 2.162901 2.930948 1.103117 4.315368 3.168106 5.959296 1.806273 1.757481 0.000000 4.736443 2.476163 7.115307 2.853384 7.425235 4.181549 5.088466 4.877738 2.965836 6.529435 1.098486 4.362935 5.455841 5.746906 0.000000 5.428215 2.418762 8.398797 4.059190 8.407344 5.463783 6.188912 6.320270 3.750043 7.670335 1.101028 5.839860 7.036557 7.044929 1.814833 0.000000 4.736726 2.476157 7.116071 2.852795 7.424443 4.181194 5.088422 4.877230 2.965748 6.529424 1.098482 4.359562 5.739278 5.465376 1.800834 1.814832 0.000000 2.686702 5.811728 3.253511 4.845912 1.019122 4.070537 2.670094 5.100115 4.424148 2.127817 7.215601 6.073997 5.179045 5.168997 7.289278 8.109573 7.287492 0.000000 4.148826 7.251844 2.523108 5.735455 1.019462 4.616313 3.370855 5.181085 5.665836 2.064948 8.436817 6.266033 5.035764 5.024271 8.396487 9.415868 8.395918 1.758623 0.000000 C6H8N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.20699999999994 AuxInfo=1/0/N:8,11,6,7,10,9,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.2,9.1/rA:19SSO1N2NC3C3CC3C3CHHHHHHHH/rB:;;;;s4;s1s6;s6;s1s2s4;s3s5s7;s2;s8;s8;s8;s11;s11;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;; 1.7390135 0.4865493 0.3820147 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= 4095 NPrTT= 19954 LenC2= 3720 LenP2D= 12201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.70D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1213.28032616709 -1212.26071106691 1.019615100179 -1213.08163058418 -0.820919517270 -1213.47673647033 -0.395105886145 -1213.56013244319 -0.083395972862 -1213.59917575452 -0.039043311330 -1213.60302105755 -0.003845303025 -1213.60386752740 -0.000846469852 -1213.60399729251 -0.000129765113 -1213.60400647437 -0.000009181857 -1213.60400734137 -0.000000867007 -1213.60408129810 -0.000073956722 -1213.60408144058 -0.000000142480 -1213.60408138449 0.000000056083 -1213.60408145687 -0.000000072379 -1213.60408146042 -0.000000003552 -1213.60408146046 -0.000000000036 -1213.60408146049 -0.000000000034 -1213.60408146053 -0.000000000037 -1213.60408146 19 1.209572163835e+03 -4.404121103911e+03 1.211878042848e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.59D-15 1.67D-09 XBig12= 5.01D+02 1.83D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.59D-15 1.67D-09 XBig12= 1.94D+02 3.56D+00. 57 vectors produced by pass 2 Test12= 7.59D-15 1.67D-09 XBig12= 1.31D+00 2.00D-01. 57 vectors produced by pass 3 Test12= 7.59D-15 1.67D-09 XBig12= 9.71D-04 3.87D-03. 44 vectors produced by pass 4 Test12= 7.59D-15 1.67D-09 XBig12= 2.28D-07 1.22D-04. 10 vectors produced by pass 5 Test12= 7.59D-15 1.67D-09 XBig12= 2.41D-11 7.12D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.67D-09 XBig12= 3.01D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.787 -4.141 125.484 0.014 0.024 52.789 363.121 -1.697 289.415 0.090 0.066 79.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553.800S Thu Mar 1 08:52:38 2018 -88.13618 -88.12150 -18.73673 -14.02670 -14.01940 -10.01914 -10.00024 -9.96326 -9.94901 -9.93568 -9.89016 -7.73755 -7.72249 -5.75954 -5.75528 -5.74862 -5.74604 -5.74019 -5.73185 -0.94859 -0.90548 -0.83260 -0.75921 -0.74502 -0.70399 -0.63933 -0.61875 -0.57546 -0.53283 -0.51076 -0.47134 -0.44306 -0.41849 -0.40585 -0.39592 -0.39206 -0.37318 -0.36118 -0.35547 -0.34943 -0.34730 -0.32442 -0.31444 -0.26492 -0.25464 -0.24298 -0.23309 -0.21051 -0.20247 -0.08976 -0.04372 -0.02374 -0.02336 -0.00152 0.04250 0.05824 0.08233 0.10694 0.10965 0.12117 0.14647 0.15342 0.15652 0.17086 0.19294 0.19735 0.21320 0.23237 0.23538 0.24471 0.25321 0.25485 0.28226 0.29666 0.30093 0.30747 0.31344 0.32012 0.35370 0.38776 0.39412 0.40730 0.41403 0.43238 0.43355 0.43832 0.44856 0.49350 0.50404 0.51435 0.53077 0.53889 0.55240 0.56458 0.58589 0.59655 0.61145 0.64487 0.70572 0.73163 0.75166 0.77546 0.77742 0.81058 0.83363 0.85688 0.88708 0.91505 0.94833 0.97399 0.98373 1.00898 1.05574 1.05850 1.07388 1.08869 1.12606 1.13666 1.18404 1.30700 1.32568 1.43149 1.69184 5.07127 5.08809 5.09552 5.12320 5.15488 5.22820 7.36015 7.49742 22.32684 22.42638 22.52788 22.53783 22.63006 22.68763 31.44527 31.51840 41.55539 191.60776 191.77045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O N N C C C C C C H H H H H H H H 0.261692 0.286822 -0.268457 0.010722 -0.639880 0.388073 -0.412946 -0.736267 -0.501465 0.208738 -0.815691 0.230179 0.252251 0.252499 0.287616 0.246635 0.287630 0.322973 0.338875 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S O N N C C C C C C 0.261692 0.286822 -0.268457 0.010722 0.021968 0.388073 -0.412946 -0.001338 -0.501465 0.208738 0.006189 0.00000 -7.84893100e-01 -6.55942954e-01 -4.46711457e-03 1.87787336e+02 -4.14104235e+00 1.25484331e+02 1.41872103e-02 2.43077767e-02 5.27894092e+01 -0.0019 0.0011 0.0016 5.8905 10.9996 12.5264 36.1406 51.2374 73.2819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0904 51.1826 73.2550 86.2825 125.6797 130.2623 187.0504 193.2026 257.6055 264.7720 325.5304 343.4458 415.3309 456.8902 485.5715 513.4124 526.9571 570.9757 633.8885 638.3951 654.2525 657.8777 734.2063 880.1012 946.6784 983.9505 1004.8260 1016.5150 1042.4971 1050.8587 1084.5943 1287.7176 1344.2731 1355.3418 1396.8318 1421.0425 1434.1312 1450.1986 1452.7497 1455.8269 1515.4788 1563.0686 1625.6004 3005.0495 3027.1310 3088.6718 3121.1486 3153.7475 3162.2496 3513.7056 3669.1365 2.5629 3.5101 1.3005 6.6774 4.5588 1.0934 3.8625 4.4521 5.0536 5.9082 4.7202 7.6408 9.3371 1.3160 4.9064 3.0354 5.3476 1.4475 6.4640 4.7707 7.2494 5.4336 8.3650 6.5662 3.6193 1.1744 1.3335 2.4821 1.5037 2.6771 2.4467 5.2434 1.2499 4.3458 1.3505 4.2668 1.0522 1.0445 1.0903 1.1018 9.2260 3.4242 1.4543 1.0359 1.0279 1.0963 1.1020 1.1045 1.1061 1.0452 1.1044 0.0020 0.0054 0.0041 0.0293 0.0424 0.0109 0.0796 0.0979 0.1976 0.2440 0.2947 0.5310 0.9490 0.1619 0.6816 0.4714 0.8749 0.2780 1.5303 1.1455 1.8283 1.3856 2.6568 2.9966 1.9111 0.6699 0.7933 1.5111 0.9628 1.7418 1.6958 5.1228 1.3308 4.7035 1.5525 5.0765 1.2751 1.2943 1.3557 1.3759 12.4843 4.9290 2.2643 5.5113 5.5497 6.1619 6.3252 6.4726 6.5170 7.6031 8.7596 10.4828 3.0714 5.6252 0.0458 5.6787 0.1997 1.5084 3.1155 6.0822 0.4921 0.3153 4.1451 13.4123 93.6366 3.9205 84.5865 9.9212 100.8638 28.2695 12.6778 1.6718 5.5281 25.8127 32.3955 70.7132 7.4953 17.8811 4.7578 6.8981 13.7698 3.5434 10.3211 55.1180 284.8858 104.0540 93.6377 16.7267 13.6520 33.0143 36.9693 183.8758 128.6830 259.3395 8.5298 18.1662 6.8829 13.7397 5.2236 8.0828 46.9544 33.9213 16 16 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.51 -0.36 0.17 0.16 0.35 -0.17 0.17 0.00 0.02 -0.04 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 0.00 -0.47 0.00 0.00 -0.21 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.02 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