Gaussian 09 GINC-KIMIK2072 CBGUSER 000253144 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.18139999999994 0 1 AuxInfo=1/0/N:11,12,13,9,10,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SNN2N2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s2s4;s5;s6;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14214.inp" -scrdir="/scratch/" chk=000253144.chk nprocshared=4 mem=3GB #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 000253144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 5 5 6 8 9 9 10 10 11 11 11 12 12 13 6 7 5 7 8 4 7 8 6 9 10 11 12 14 13 15 16 17 18 13 19 20 1.7674 1.7377 1.4202 1.4372 1.4192 1.3568 1.3437 1.3632 1.4224 1.3945 1.386 1.4698 1.4011 1.0871 1.4031 1.0902 1.1016 1.1016 1.1077 1.4001 1.0912 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 4 3 2 2 6 1 1 5 1 1 2 2 2 4 5 5 12 6 6 13 8 8 8 16 16 17 9 9 13 10 10 12 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 7 8 8 7 8 6 9 9 5 10 10 2 3 3 4 11 11 12 14 14 13 15 15 16 17 18 17 18 18 13 19 19 12 20 20 91.5585 114.3723 140.9276 104.7001 107.9621 111.0863 110.5237 128.2265 121.2498 112.7 126.7215 120.5784 110.8455 139.9045 109.25 107.0015 125.0286 127.97 117.5875 121.3404 121.0721 118.2743 121.2514 120.4743 112.0071 112.0058 110.5119 108.3503 106.8485 106.8477 121.2832 119.1389 119.5779 121.0268 119.3279 119.6454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 6 6 7 7 8 8 5 5 8 8 5 5 7 7 7 4 4 3 3 2 2 9 9 2 2 6 6 1 1 5 5 2 2 2 4 4 4 5 5 14 14 6 6 15 15 9 9 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 7 7 5 5 5 5 7 7 7 7 8 8 8 8 4 7 7 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 10 2 3 6 9 6 9 1 3 1 3 4 11 4 11 8 1 2 2 11 1 10 1 10 12 14 12 14 13 15 13 15 16 17 18 16 17 18 13 19 13 19 12 20 12 20 10 20 10 20 0.0032 -179.9985 -0.0054 179.9935 -0.0042 179.9984 -179.9998 0.0028 0.0066 -179.9927 -179.9963 0.0044 179.9835 -0.0085 -0.0124 179.9956 -0.0137 -179.9937 0.0053 0.0164 -179.9919 0.0 -179.9985 179.9976 -0.0009 179.998 -0.0005 0.0009 -179.9976 -179.9983 0.0009 -0.0001 179.9991 -60.9723 61.0057 -179.9843 119.0374 -118.9846 0.0254 0.0 -179.9984 179.9985 0.0002 0.001 179.9991 -179.9982 0.0 -0.0009 -179.9991 179.9974 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4354 LenP2D= 15174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.73D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01166 0.01288 0.01392 0.01514 0.01553 0.01644 0.01803 0.01847 0.02007 0.02065 0.02081 0.02083 0.02122 0.02149 0.02178 0.07294 0.07770 0.15012 0.15993 0.16000 0.16000 0.16000 0.16007 0.16073 0.16746 0.22000 0.22628 0.24561 0.24955 0.25000 0.25108 0.25818 0.28948 0.31072 0.32839 0.33071 0.33503 0.33586 0.34695 0.34790 0.34828 0.35159 0.36018 0.36917 0.39744 0.41257 0.41899 0.42103 0.44614 0.45627 0.46333 0.49479 0.50872 0.54700 RFO step: Lambda=-1.85101950D-05. 1 2 3 0.00117787 0.00000128 0.00000000 0.00000133 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.48151 3.41887 2.67259 2.65915 2.64908 2.71590 2.52907 2.56368 2.69548 2.66455 2.65685 2.82401 2.66837 2.06664 2.67396 2.06794 2.09001 2.09002 2.08019 2.67792 2.06879 2.06863 1.53443 2.01487 2.43523 1.83309 1.83698 1.90086 1.94037 2.23960 2.10322 1.97195 2.20067 2.11056 1.96316 2.36610 1.95393 1.89993 2.19919 2.18407 2.06868 2.10962 2.10488 2.06714 2.11094 2.10511 1.95466 1.95469 1.88300 1.88897 1.89028 1.89028 2.10984 2.08307 2.09027 2.10693 2.08326 2.09300 -0.00006 3.14159 0.00006 3.14158 0.00001 3.14157 -3.14146 0.00011 -0.00005 -3.14159 3.14146 -0.00008 -3.14128 0.00005 0.00043 -3.14142 0.00054 3.14139 -0.00027 -0.00061 3.14124 0.00004 3.14158 -3.14153 0.00002 -3.14159 0.00001 -0.00003 3.14157 3.14154 -0.00004 0.00000 -3.14158 -1.06265 1.06323 -3.14129 2.07865 -2.07866 0.00000 0.00002 -3.14158 -3.14158 0.00000 -0.00001 3.14159 3.14157 -0.00001 0.00000 3.14159 -3.14158 0.00000 -0.00074 -0.00101 0.00021 0.00051 0.00047 0.00196 -0.00047 -0.00025 -0.00031 -0.00031 -0.00059 -0.00060 0.00000 -0.00014 0.00000 -0.00008 -0.00008 -0.00008 0.00007 -0.00048 -0.00003 -0.00007 0.00073 0.00032 0.00009 -0.00041 -0.00031 -0.00037 -0.00019 0.00010 0.00009 -0.00017 0.00005 0.00012 -0.00069 0.00011 0.00058 0.00050 -0.00032 -0.00018 -0.00020 0.00012 0.00008 -0.00008 0.00008 0.00000 0.00002 0.00001 0.00010 0.00002 -0.00009 -0.00008 0.00009 -0.00002 -0.00007 -0.00002 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00001 -0.00002 0.00004 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 0.00138 0.00104 0.00027 -0.00054 0.00092 0.00477 -0.00111 -0.00062 -0.00064 -0.00030 -0.00085 0.00028 -0.00044 -0.00018 -0.00021 -0.00026 -0.00028 -0.00027 0.00004 -0.00042 -0.00017 -0.00018 -0.00029 0.00008 -0.00090 0.00082 -0.00067 -0.00042 0.00038 -0.00028 -0.00010 -0.00020 -0.00034 0.00054 0.00003 -0.00060 0.00057 -0.00030 0.00143 -0.00114 -0.00029 0.00022 0.00006 -0.00038 -0.00002 0.00040 -0.00022 -0.00020 0.00018 0.00014 0.00006 0.00006 0.00024 -0.00015 -0.00009 -0.00001 0.00012 -0.00011 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00002 0.00000 -0.00004 -0.00003 0.00011 0.00003 0.00014 0.00006 0.00019 -0.00007 -0.00010 -0.00021 -0.00013 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00009 -0.00003 0.00003 0.00000 -0.00013 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00246 -0.00307 0.00038 0.00122 0.00048 0.00355 -0.00052 -0.00031 -0.00048 -0.00033 -0.00066 -0.00168 0.00050 -0.00025 0.00039 -0.00008 -0.00003 -0.00005 0.00009 -0.00068 0.00007 -0.00007 0.00270 0.00194 0.00084 -0.00278 -0.00123 -0.00142 -0.00102 0.00067 0.00035 -0.00074 0.00042 0.00031 -0.00288 0.00024 0.00264 0.00279 -0.00210 -0.00068 -0.00071 0.00045 0.00026 -0.00028 0.00049 -0.00021 0.00043 0.00031 -0.00001 0.00037 -0.00059 -0.00059 0.00044 0.00000 -0.00044 -0.00011 0.00039 -0.00028 0.00020 0.00004 -0.00023 -0.00001 -0.00006 0.00001 -0.00049 -0.00041 0.00022 0.00005 0.00050 0.00034 -0.00113 -0.00023 -0.00153 -0.00062 -0.00187 0.00069 0.00090 0.00213 0.00123 -0.00012 0.00003 -0.00019 -0.00004 -0.00001 -0.00006 0.00007 0.00003 0.00015 0.00012 -0.00002 -0.00005 -0.00108 -0.00006 -0.00060 -0.00003 0.00099 0.00045 -0.00005 -0.00003 0.00000 0.00001 0.00004 0.00000 0.00007 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00108 -0.00203 0.00066 0.00068 0.00140 0.00832 -0.00163 -0.00093 -0.00111 -0.00063 -0.00152 -0.00140 0.00007 -0.00042 0.00018 -0.00034 -0.00031 -0.00032 0.00014 -0.00109 -0.00009 -0.00024 0.00241 0.00202 -0.00006 -0.00196 -0.00190 -0.00184 -0.00064 0.00040 0.00024 -0.00093 0.00008 0.00085 -0.00285 -0.00036 0.00321 0.00249 -0.00067 -0.00182 -0.00099 0.00067 0.00032 -0.00065 0.00047 0.00019 0.00021 0.00011 0.00017 0.00051 -0.00053 -0.00053 0.00067 -0.00015 -0.00052 -0.00012 0.00052 -0.00040 0.00018 0.00003 -0.00021 -0.00001 -0.00006 0.00001 -0.00045 -0.00037 0.00020 0.00005 0.00046 0.00031 -0.00103 -0.00020 -0.00139 -0.00056 -0.00168 0.00061 0.00081 0.00192 0.00110 -0.00011 0.00003 -0.00017 -0.00003 -0.00001 -0.00005 0.00006 0.00003 0.00014 0.00011 -0.00002 -0.00004 -0.00099 -0.00009 -0.00057 -0.00003 0.00086 0.00039 -0.00004 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00006 0.00003 -0.00001 0.00003 -0.00002 0.00001 3.48043 3.41684 2.67324 2.65983 2.65049 2.72422 2.52744 2.56275 2.69437 2.66392 2.65534 2.82261 2.66843 2.06622 2.67413 2.06761 2.08971 2.08970 2.08033 2.67683 2.06869 2.06839 1.53683 2.01689 2.43517 1.83112 1.83507 1.89903 1.93973 2.23999 2.10347 1.97102 2.20075 2.11141 1.96031 2.36574 1.95714 1.90242 2.19851 2.18225 2.06769 2.11030 2.10520 2.06648 2.11140 2.10530 1.95487 1.95480 1.88317 1.88948 1.88975 1.88975 2.11051 2.08292 2.08975 2.10681 2.08378 2.09260 0.00012 -3.14156 -0.00015 3.14157 -0.00005 3.14159 3.14128 -0.00027 0.00015 -3.14154 -3.14127 0.00023 3.14088 -0.00015 -0.00096 3.14120 -0.00114 -3.14118 0.00053 0.00131 -3.14084 -0.00007 -3.14157 3.14148 -0.00002 3.14158 -0.00004 0.00004 -3.14159 -3.14150 0.00007 -0.00001 3.14156 -1.06363 1.06314 3.14133 2.07861 -2.07779 0.00039 -0.00003 3.14158 -3.14159 0.00001 0.00002 3.14159 -3.14155 0.00002 0.00000 -3.14157 3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001963 0.000301 0.005301 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.787907e-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 R20 R21 R22 1 1 2 2 2 3 3 4 5 5 6 8 9 9 10 10 11 11 11 12 12 13 6 7 5 7 8 4 7 8 6 9 10 11 12 14 13 15 16 17 18 13 19 20 1.8423 1.8092 1.4143 1.4072 1.4018 1.4372 1.3383 1.3566 1.4264 1.41 1.4059 1.4944 1.412 1.0936 1.415 1.0943 1.106 1.106 1.1008 1.4171 1.0948 1.0947 -DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 6 5 5 7 4 3 2 2 6 1 1 5 1 1 2 2 2 4 5 5 12 6 6 13 8 8 8 16 16 17 9 9 13 10 10 12 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 7 7 8 8 7 8 6 9 9 5 10 10 2 3 3 4 11 11 12 14 14 13 15 15 16 17 18 17 18 18 13 19 19 12 20 20 87.9161 115.4437 139.5282 105.0281 105.251 108.9115 111.1749 128.3194 120.5057 112.9847 126.0891 120.9262 112.4807 135.5677 111.9517 108.8577 126.0041 125.1382 118.5267 120.8725 120.6007 118.4382 120.9477 120.6141 111.9936 111.9955 107.8881 108.2298 108.3053 108.305 120.885 119.3511 119.7639 120.7182 119.3619 119.9199 -DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 6 6 7 7 8 8 5 5 8 8 5 5 7 7 7 4 4 3 3 2 2 9 9 2 2 6 6 1 1 5 5 2 2 2 4 4 4 5 5 14 14 6 6 15 15 9 9 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 7 7 5 5 5 5 7 7 7 7 8 8 8 8 4 7 7 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 10 2 3 6 9 6 9 1 3 1 3 4 11 4 11 8 1 2 2 11 1 10 1 10 12 14 12 14 13 15 13 15 16 17 18 16 17 18 13 19 13 19 12 20 12 20 10 20 10 -0.0032 -180.0003 0.0034 179.9992 0.0004 179.9989 180.0077 0.0062 -0.0029 -179.9997 -180.0078 -0.0047 180.0178 0.0029 0.0246 180.0097 0.0312 -180.0115 -0.0157 -0.0349 -180.0202 0.0023 -180.0004 180.0036 0.0009 180.0001 0.0004 -0.0015 -180.0012 -180.0028 -0.0023 0.0003 180.0008 -60.8851 60.9188 180.0173 119.0977 -119.0984 0.0001 0.0009 180.0005 -179.9994 0.0002 -0.0008 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2.531289 3.368770 4.712031 3.686651 1.494402 3.487310 5.825476 0.000000 4.641810 3.780552 5.984388 5.948711 2.425629 2.808456 4.787818 4.746622 1.412038 2.461491 4.877410 0.000000 4.181720 4.214730 6.174048 6.458520 2.812928 2.423564 4.863242 5.430977 2.460954 1.414998 5.880062 1.417095 0.000000 4.915022 2.853221 5.075046 4.553577 2.183270 3.458748 4.222284 3.207021 1.093620 3.958340 2.862926 2.182211 3.453112 0.000000 3.103098 4.524414 5.821863 6.573261 3.460393 2.180964 4.512083 5.921185 3.959028 1.094308 6.826833 3.454711 2.185596 5.052640 0.000000 5.557380 2.945065 4.338099 3.259131 3.444166 4.813161 4.146687 2.166655 3.304663 5.797380 1.105987 4.610216 5.699940 2.569499 6.828142 0.000000 5.557438 2.945300 4.337933 3.259159 3.444608 4.813476 4.146701 2.166682 3.305341 5.797770 1.105991 4.610868 5.700470 2.570361 6.828470 1.792131 0.000000 6.011807 3.437571 4.007703 2.614068 4.402703 5.692213 4.310463 2.110817 4.588058 6.866945 1.100791 5.975982 6.974516 3.929149 7.841198 1.788773 1.788773 0.000000 5.735852 4.695547 6.947643 6.771968 3.418260 3.903170 5.802768 5.496805 2.169735 3.448976 5.364954 1.094755 2.178746 2.505385 4.353985 4.987990 4.988709 6.434446 0.000000 5.070495 5.308496 7.234180 7.552043 3.907569 3.415941 5.911706 6.521080 3.448637 2.172444 6.917574 2.180358 1.094672 4.352554 2.509053 6.689296 6.689836 8.016528 2.506573 0.000000 1.2249770 0.6577253 0.4291240 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4344 LenP2D= 15120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -908.445616139191 -908.380602795775 0.065013343416 -908.601419249214 -0.220816453439 -908.600960405940 0.000458843274 -908.674234017651 -0.073273611711 -908.678580526181 -0.004346508530 -908.679175121984 -0.000594595803 -908.679221849405 -0.000046727422 -908.679230159102 -0.000008309697 -908.679250494917 -0.000020335814 -908.679250540756 -0.000000045840 -908.679250580451 -0.000000039695 -908.679250703641 -0.000000123190 -908.679250720528 -0.000000016886 -908.679250721500 -0.000000000972 -908.679250721568 -0.000000000068 -908.679250721562 0.000000000006 -908.679250721561 0.000000000001 -908.679250722 18 9.057299659081e+02 -3.803676358642e+03 1.153770227437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42075314e+00 1.31997117e+00 1.21503073e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002366839 -0.048106091 0.000003034 -0.007663047 -0.005389311 0.000008137 0.012249403 -0.047647689 -0.000014584 -0.014579344 0.045239805 0.000033663 -0.017383387 -0.001830730 0.000009253 -0.003151664 0.016737616 -0.000000382 -0.011210720 0.043420964 -0.000003044 0.010587843 -0.024128475 -0.000027177 -0.000671811 0.004908503 0.000000343 0.011170594 -0.007449799 -0.000000375 -0.007510207 0.014552878 -0.000005712 0.004047312 0.012426197 -0.000000543 0.010328602 -0.003579982 0.000001339 -0.001758271 0.003631623 -0.000001086 0.001155702 -0.002531619 -0.000000320 0.002483213 0.001428569 0.002062940 0.002483123 0.001432505 -0.002062181 0.002511754 -0.004791722 -0.000001218 0.001573690 0.002033678 -0.000001400 0.002970375 -0.000356918 -0.000000686 0.048106091 0.013690124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.689240791149 -908.689316217225 -0.000075426076 -908.689279277012 0.000036940213 -908.689324538135 -0.000045261123 -908.689326475147 -0.000001937012 -908.689326529069 -0.000000053923 -908.689326544857 -0.000000015787 -908.689326545035 -0.000000000178 -908.689326545182 -0.000000000147 -908.689326545164 0.000000000019 -908.689326545 10 9.052622977224e+02 -3.786537851096e+03 1.145500612433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -88.143484 -14.093741 -14.023294 -14.022641 -9.997207 -9.990546 -9.983853 -9.973794 -9.943810 -9.942829 -9.936843 -9.936164 -9.922624 -7.744182 -5.766839 -5.762634 -5.753552 -0.998232 -0.888131 -0.809772 -0.789165 -0.741306 -0.712186 -0.693400 -0.667826 -0.615168 -0.579956 -0.557255 -0.541852 -0.495030 -0.467822 -0.447831 -0.441225 -0.424978 -0.416022 -0.402987 -0.392484 -0.377109 -0.361665 -0.360095 -0.351474 -0.332820 -0.306484 -0.298403 -0.258896 -0.256047 -0.235161 -0.215272 -0.211234 -0.076100 -0.066497 -0.041198 -0.017227 -0.012971 -0.000564 0.066416 0.073026 0.082591 0.102593 0.113484 0.115514 0.125235 0.130625 0.136262 0.151517 0.164564 0.185677 0.197780 0.203403 0.214988 0.228974 0.236825 0.240093 0.253766 0.266794 0.272037 0.284273 0.303425 0.311402 0.322508 0.334534 0.338847 0.344912 0.347183 0.358001 0.363299 0.368088 0.383152 0.390903 0.391731 0.400539 0.408254 0.421680 0.460124 0.470327 0.472680 0.489885 0.494811 0.507902 0.543672 0.546802 0.557605 0.579842 0.589342 0.591912 0.601483 0.623348 0.655796 0.657806 0.669494 0.698647 0.727083 0.751914 0.795945 0.845801 0.855381 0.871827 0.906474 0.912457 0.943399 0.968392 0.996801 1.011594 1.051486 1.063599 1.100374 1.113690 1.136289 1.176161 1.228494 1.312531 1.352091 1.414895 1.444996 1.477031 5.071374 5.097043 5.190557 7.486892 22.249260 22.422284 22.446564 22.513271 22.543230 22.609153 22.623297 22.646849 22.746116 31.445046 31.496023 31.530036 191.761615 121.095902 22.043068 22.047632 22.047621 15.952830 15.955051 15.955676 15.953993 15.954736 15.955288 15.956053 15.956321 15.955776 18.393349 17.454773 17.459889 17.473916 1.815153 1.929045 1.784566 1.807831 1.964591 1.785010 1.810802 1.770435 1.651977 1.706299 1.780107 1.523090 1.630418 1.382036 1.149506 1.458774 1.265671 1.595043 1.548377 1.008254 1.259378 1.629530 1.081880 1.478673 1.699707 1.506855 1.348766 1.889316 1.304356 1.493451 2.204419 1.755958 1.539565 1.542717 2.113982 1.934630 2.124200 2.606586 1.366950 1.781158 1.532558 1.267876 1.540599 1.326615 1.765213 1.396060 1.924420 1.775148 1.212872 1.259337 1.622569 1.245937 1.426904 1.124493 1.469883 1.740187 1.270433 2.003550 1.268023 1.495719 1.622618 1.386405 2.045415 1.407868 1.908525 2.032979 1.990344 1.486012 2.001044 2.189673 2.177848 1.538489 1.816879 2.296596 1.455964 2.496652 2.264056 2.773886 1.574232 3.092350 1.986890 2.306479 2.248053 2.280170 1.999058 2.642067 2.312555 2.048298 3.000355 1.969183 2.325915 2.226423 2.705803 2.547887 2.067971 2.208743 2.510385 2.453742 2.820491 2.809845 2.810042 2.831104 2.929787 2.981215 2.950882 2.956271 2.532202 2.901701 2.679519 2.634042 3.061981 2.753953 2.758389 3.346745 3.377983 3.767236 3.321301 4.040401 13.834329 13.885177 13.866986 29.839115 57.410006 57.411207 57.402334 57.407524 57.405236 57.388151 57.392641 57.397340 57.382884 80.076089 80.082187 80.049179 495.378418 9.052622977224D+02 PT458.500S 2018-02-15T09:22:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H 0.383992 -0.359704 -0.048972 -0.116390 0.594815 -0.416910 -0.212842 0.225005 -0.304360 -0.263037 -0.767741 -0.218043 -0.235035 0.255847 0.255660 0.237379 0.237391 0.273462 0.238159 0.241323 0.00000 -9.99055 -9.98385 -9.97379 -9.94381 -9.94283 -9.93684 -9.93616 -9.92262 -7.74418 -5.76684 -5.76263 -5.75355 -0.99823 -0.88813 -0.80977 -0.78916 -0.74131 -0.71219 -0.69340 -0.66783 -0.61517 -0.57996 -0.55725 -0.54185 -0.49503 -0.46782 -0.44783 -0.44122 -0.42498 -0.41602 -0.40299 -0.39248 -0.37711 -0.36166 -0.36009 -0.35147 -0.33282 -0.30648 -0.29840 -0.25890 -0.25605 -0.23516 -0.21527 -0.21123 -0.07610 -0.06650 -0.04120 -0.01723 -0.01297 -0.00056 0.06642 0.07303 0.08259 0.10259 0.11348 0.11551 0.12523 0.13063 0.13626 0.15152 0.16456 0.18568 0.19778 0.20340 0.21499 0.22897 0.23683 0.24009 0.25377 0.26679 0.27204 0.28427 0.30343 0.31140 0.32251 0.33453 0.33885 0.34491 0.34718 0.35800 0.36330 0.36809 0.38315 0.39090 0.39173 0.40054 0.40825 0.42168 0.46012 0.47033 0.47268 0.48989 0.49481 0.50790 0.54367 0.54680 0.55761 0.57984 0.58934 0.59191 0.60148 0.62335 0.65580 0.65781 0.66949 0.69865 0.72708 0.75191 0.79595 0.84580 0.85538 0.87183 0.90647 0.91246 0.94340 0.96839 0.99680 1.01159 1.05149 1.06360 1.10037 1.11369 1.13629 1.17616 1.22849 1.31253 1.35209 1.41490 1.44500 1.47703 5.07137 5.09704 5.19056 7.48689 22.24926 22.42228 22.44656 22.51327 22.54323 22.60915 22.62330 22.64685 22.74612 31.44505 31.49602 31.53004 191.76162 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 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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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22726 0.97910 1.00554 1.10101 0.86256 1.78830 1.79565 1.81026 0.21193 0.21064 0.20871 0.57513 0.67275 0.85452 0.26961 0.48187 0.88584 1.15919 0.83096 0.83375 0.70710 0.99180 0.99004 1.12170 0.15197 0.09830 0.42095 1.16010 0.82992 0.91249 0.82121 0.96903 0.95022 0.89379 0.11878 0.13031 0.28619 1.16016 0.82988 0.91799 0.82525 1.10727 0.81095 0.87909 0.29554 0.01633 0.29954 1.17431 0.81406 0.76349 0.25959 0.80500 0.94691 0.84618 -0.03138 -0.36523 0.18619 1.17439 0.81393 0.73789 0.71932 0.92353 0.83205 0.83141 0.08384 -0.00486 0.28233 1.17438 0.81405 0.77600 0.44913 0.89480 0.78895 0.88520 0.05764 0.09147 0.24975 1.17441 0.81418 0.78198 0.24656 0.78681 0.91393 0.84762 0.06792 -0.07192 0.21273 1.17434 0.81409 0.75079 0.53368 0.92251 0.92316 0.78309 0.01772 0.13295 0.24596 1.17437 0.81412 0.75297 0.54121 0.90200 0.94675 0.77000 0.01489 0.12966 0.22301 1.17415 0.81437 0.72357 0.71375 0.96190 0.85443 0.93244 0.25034 0.14042 0.18989 1.17441 0.81416 0.75544 0.53421 0.91366 0.93470 0.75699 0.01353 0.07782 0.24306 1.17441 0.81418 0.75608 0.53048 0.94264 0.90180 0.75908 0.14993 -0.03518 0.24204 0.51400 0.23463 0.51263 0.23507 0.50588 0.25781 0.50587 0.25779 0.50324 0.22248 0.51417 0.24950 0.51411 0.24673 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N C C C C C C C C C H H H H H H H 0.318224 -0.305758 -0.072026 -0.142000 0.600872 -0.393810 -0.181384 0.225778 -0.298303 -0.268977 -0.755257 -0.217971 -0.235470 0.251369 0.252292 0.236310 0.236342 0.274276 0.236331 0.239160 0.00000 2.44303621e+00 1.35756216e+00 -4.42685639e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2096 3.4506 -0.0011 7.1039 -91.7049 -74.0671 -85.6742 -8.4775 0.0033 0.0004 -7.8895 9.7483 -1.8588 -8.4775 0.0033 0.0004 113.8170 58.0194 -0.0187 10.3993 32.0187 -0.0213 -9.1176 13.9829 -0.0077 0.0013 -2195.0116 -1131.4579 -100.0784 -36.8475 0.0869 -6.3101 0.0036 0.0554 -0.0071 -506.4568 -398.0969 -222.5761 0.0026 0.0193 7.2112 0 -908.6893265 9.312E-9 5.935E-4 -5.8656426,7.2476251,-1.3819825,-6.3027861,0.0024501,0.0002624 C01 [X(C9H7N3S1)] 2.4430362 1.3575622 -0.0004427 @ -0.000184195 0.001752374 0.000001456 0.001358303 0.000151500 -0.000024157 0.001085929 -0.002152183 0.000050171 -0.000648899 0.002349424 -0.000076943 0.000596053 0.000134532 -0.000008380 0.000191478 -0.000414761 -0.000003591 -0.000911272 -0.000945524 -0.000006559 -0.000683238 -0.000020078 0.000054899 -0.000326143 0.000060838 0.000002149 -0.000596050 -0.000140479 0.000000782 0.000303056 -0.000679739 0.000009841 0.000149444 -0.000567191 -0.000000381 -0.000098979 0.000392834 0.000000080 0.000078330 -0.000115669 -0.000000317 -0.000009579 0.000087929 0.000000185 -0.000101853 -0.000005005 -0.000032453 -0.000101202 -0.000012875 0.000033821 -0.000040055 0.000111247 -0.000000680 0.000008331 -0.000038968 -0.000000050 -0.000069461 0.000051793 0.000000126 182.18139999999994 AuxInfo=1/0/N:11,12,13,9,10,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SNN2N2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s2s4;s5;s6;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000253144 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7N3S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.18139999999994 0 1 AuxInfo=1/0/N:11,12,13,9,10,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SNN2N2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s2s4;s5;s6;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18107.inp" -scrdir="/scratch/" chk=000253144-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 000253144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.002379 0.000592 0.007011 0.002687 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.422363e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.0855528482 152 352 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.18139999999994 AuxInfo=1/0/N:11,12,13,9,10,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SNN2N2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s2s4;s5;s6;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.683308 0.000000 2.919285 2.275787 0.000000 4.011083 2.243881 1.437191 0.000000 2.735160 1.414272 3.559191 3.654052 0.000000 1.842339 2.343525 3.872459 4.441276 1.426388 0.000000 1.809186 1.407158 1.338324 2.206475 2.385424 2.534750 0.000000 3.900994 1.401834 2.273732 1.356643 2.642289 3.740722 2.228945 0.000000 4.081900 2.541896 4.811734 4.608266 1.410017 2.462647 3.744299 3.360697 0.000000 2.902140 3.667347 5.269180 5.828811 2.464261 1.405947 3.930965 5.033784 2.864725 0.000000 5.249774 2.580955 3.723059 2.531289 3.368770 4.712032 3.686651 1.494402 3.487311 5.825477 0.000000 4.641810 3.780553 5.984389 5.948712 2.425629 2.808456 4.787817 4.746622 1.412038 2.461491 4.877411 0.000000 4.181721 4.214730 6.174048 6.458520 2.812928 2.423564 4.863242 5.430977 2.460954 1.414999 5.880063 1.417095 0.000000 4.915022 2.853222 5.075046 4.553577 2.183270 3.458748 4.222283 3.207021 1.093620 3.958340 2.862926 2.182212 3.453111 0.000000 3.103099 4.524415 5.821863 6.573261 3.460393 2.180964 4.512083 5.921186 3.959029 1.094308 6.826833 3.454711 2.185597 5.052640 0.000000 5.557380 2.945065 4.338099 3.259130 3.444166 4.813161 4.146687 2.166654 3.304663 5.797381 1.105987 4.610216 5.699940 2.569499 6.828143 0.000000 5.557439 2.945301 4.337934 3.259160 3.444609 4.813477 4.146701 2.166682 3.305341 5.797771 1.105992 4.610869 5.700471 2.570361 6.828470 1.792132 0.000000 6.011807 3.437572 4.007703 2.614067 4.402703 5.692213 4.310462 2.110817 4.588058 6.866946 1.100791 5.975983 6.974517 3.929149 7.841199 1.788773 1.788773 0.000000 5.735852 4.695547 6.947643 6.771968 3.418259 3.903169 5.802767 5.496805 2.169735 3.448976 5.364955 1.094754 2.178745 2.505385 4.353984 4.987990 4.988709 6.434446 0.000000 5.070495 5.308496 7.234180 7.552043 3.907569 3.415941 5.911705 6.521079 3.448636 2.172443 6.917574 2.180358 1.094671 4.352553 2.509053 6.689296 6.689836 8.016527 2.506572 0.000000 C9H7N3S 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 0 182.18139999999994 AuxInfo=1/0/N:11,12,13,9,10,8,5,6,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:20SNN2N2C3C3C3C3C3C3CC3C3HHHHHHH/rB:;;s3;s2;s1s5;s1s2s3;s2s4;s5;s6;s8;s9;s10s12;s9;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.2249768 0.6577252 0.4291240 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= 4656 NPrTT= 23729 LenC2= 4344 LenP2D= 15120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.33D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -908.467973899004 -908.376407392921 0.091566506083 -908.606050447861 -0.229643054940 -908.608322411224 -0.002271963363 -908.683865188796 -0.075542777572 -908.688668878453 -0.004803689657 -908.689230310982 -0.000561432529 -908.689296059767 -0.000065748785 -908.689307780015 -0.000011720248 -908.689307010028 0.000000769987 -908.689307056388 -0.000000046360 -908.689307162898 -0.000000106510 -908.689307292263 -0.000000129365 -908.689307329037 -0.000000036774 -908.689307329928 -0.000000000891 -908.689307330119 -0.000000000191 -908.689307330123 -0.000000000004 -908.689307330121 0.000000000002 -908.689307330 18 9.052622819104e+02 -3.786537686647e+03 1.145500544559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407851. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.01D-15 1.59D-09 XBig12= 4.20D+02 1.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.01D-15 1.59D-09 XBig12= 1.35D+02 3.29D+00. 60 vectors produced by pass 2 Test12= 8.01D-15 1.59D-09 XBig12= 8.98D-01 1.25D-01. 60 vectors produced by pass 3 Test12= 8.01D-15 1.59D-09 XBig12= 1.15D-03 6.79D-03. 51 vectors produced by pass 4 Test12= 8.01D-15 1.59D-09 XBig12= 4.90D-07 8.84D-05. 13 vectors produced by pass 5 Test12= 8.01D-15 1.59D-09 XBig12= 2.23D-11 5.11D-07. 2 vectors produced by pass 6 Test12= 8.01D-15 1.59D-09 XBig12= 2.77D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.640 -4.283 145.778 -0.008 0.000 54.572 373.106 -17.087 317.793 -0.026 -0.002 84.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT776.700S 2018-02-15T09:25:58.000+01:00 -88.14349 -14.09374 -14.02330 -14.02264 -9.99721 -9.99054 -9.98386 -9.97379 -9.94380 -9.94283 -9.93684 -9.93616 -9.92264 -7.74418 -5.76684 -5.76264 -5.75355 -0.99823 -0.88813 -0.80977 -0.78916 -0.74131 -0.71218 -0.69340 -0.66783 -0.61517 -0.57995 -0.55726 -0.54185 -0.49503 -0.46782 -0.44783 -0.44122 -0.42498 -0.41602 -0.40299 -0.39249 -0.37711 -0.36166 -0.36010 -0.35147 -0.33282 -0.30648 -0.29840 -0.25890 -0.25605 -0.23516 -0.21527 -0.21123 -0.07610 -0.06650 -0.04120 -0.01723 -0.01297 -0.00057 0.06642 0.07303 0.08258 0.10260 0.11348 0.11551 0.12523 0.13062 0.13626 0.15151 0.16455 0.18567 0.19777 0.20339 0.21498 0.22894 0.23683 0.24009 0.25374 0.26681 0.27202 0.28422 0.30338 0.31141 0.32250 0.33455 0.33883 0.34491 0.34718 0.35797 0.36328 0.36810 0.38314 0.39089 0.39171 0.40054 0.40826 0.42166 0.46011 0.47032 0.47268 0.48988 0.49480 0.50789 0.54368 0.54680 0.55761 0.57983 0.58935 0.59191 0.60148 0.62334 0.65580 0.65781 0.66949 0.69866 0.72706 0.75193 0.79596 0.84578 0.85537 0.87184 0.90647 0.91245 0.94339 0.96841 0.99681 1.01157 1.05148 1.06359 1.10036 1.11367 1.13627 1.17616 1.22850 1.31252 1.35209 1.41489 1.44499 1.47702 5.07134 5.09704 5.19054 7.48686 22.24926 22.42227 22.44656 22.51327 22.54323 22.60915 22.62329 22.64685 22.74612 31.44505 31.49602 31.53003 191.76161 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 S N N N C C C C C C C C C H H H H H H H 0.318310 -0.305645 -0.071994 -0.141983 0.600923 -0.393692 -0.181564 0.225632 -0.298441 -0.269023 -0.755231 -0.217963 -0.235472 0.251375 0.252304 0.236326 0.236358 0.274301 0.236324 0.239155 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S N N N C C C C C C C C C 0.318310 -0.305645 -0.071994 -0.141983 0.600923 -0.393692 -0.181564 0.225632 -0.047066 -0.016719 -0.008247 0.018362 0.003682 0.00000 -2.32910202e+00 1.54478734e+00 4.42328180e-04 1.81640165e+02 -4.28277069e+00 1.45778225e+02 -8.19946623e-03 -4.85832216e-04 5.45719110e+01 -5.6605 -0.0010 -0.0003 0.0004 2.8785 7.3637 106.6916 107.2775 184.6424 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 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