Gaussian 09 GINC-KIMIK2074 CBGUSER 000284433 EM64L-G09RevD.01 29-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 325.0819699999999 0 1 AuxInfo=1/0/N:13,10,11,8,9,15,12,7,14,6,1,5,3,4,2/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23ISO1O1N1C3C3C3C3C3C3C3CC3C2HHHHHHHH/rB:;s2;s2;;s2;;s6;s6;s7s8;s7s9;s2;s7;s1s12;s5s14;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30482.inp" -scrdir="/scratch/" chk=000284433.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 000284433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 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 5 0 0 0 2 0 0 0 0 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 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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 3 4 6 12 15 8 9 10 11 13 10 16 11 17 18 19 14 20 21 22 23 15 2.115 1.4475 1.4475 1.7281 1.7695 1.1563 1.3994 1.3994 1.4066 1.4066 1.4909 1.3942 1.0966 1.3942 1.0967 1.0887 1.0887 1.3233 1.101 1.0992 1.0992 1.1024 1.4326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 14 7 7 7 21 21 22 1 1 12 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 4 6 12 6 12 12 8 9 9 11 13 13 10 16 16 11 17 17 8 18 18 9 19 19 14 20 20 21 22 23 22 23 23 12 15 15 120.9874 108.9779 107.1911 108.9828 107.1782 101.8109 120.086 120.0812 119.7935 119.502 120.2481 120.2426 120.2742 119.9989 119.7238 120.2739 119.9972 119.7259 120.0666 120.0328 119.8974 120.0669 120.0323 119.8976 126.4385 114.2178 119.3437 112.6566 112.6655 110.5895 106.9237 106.822 106.8222 127.1102 110.4059 122.4839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 5 5 15 15 14 14 21 21 -1 -2 179.5325 estimate D2E/DX2|estimate D2E/DX2 179.9315 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 3 3 4 4 12 12 3 3 4 4 6 6 2 2 9 9 2 2 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 6 6 16 16 6 6 17 17 2 2 20 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 8 9 8 9 8 9 14 20 14 20 14 20 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 21 22 23 21 22 23 7 18 7 18 7 19 7 19 1 15 1 15 -155.8988 21.8169 -21.9471 155.7686 91.0708 -91.2135 65.524 -114.4768 -65.7552 114.244 179.884 -0.1168 179.4425 0.0749 1.7202 -177.6474 -179.4419 -0.0706 -1.7194 177.6518 -0.2686 179.0814 -179.2905 0.0595 0.2693 -179.0822 179.2913 -0.0602 -150.8984 -29.8236 89.6421 30.0869 151.1617 -89.3726 -0.7278 179.9214 178.6416 -0.7093 0.7263 -179.9214 -178.6467 0.7057 0.0036 -179.9834 -179.9955 0.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 5995 NPrTT= 29969 LenC2= 5435 LenP2D= 17871. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 7.50D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00774 0.00886 0.01321 0.01579 0.01817 0.01837 0.02026 0.02073 0.02086 0.02115 0.02130 0.02135 0.02176 0.03091 0.03106 0.06878 0.07154 0.07323 0.08442 0.10724 0.11086 0.11584 0.12059 0.14318 0.15580 0.15942 0.15994 0.16000 0.16000 0.16000 0.16016 0.16210 0.18255 0.21999 0.22136 0.22756 0.23444 0.24752 0.24978 0.24987 0.25467 0.26192 0.30675 0.33416 0.33449 0.33618 0.33774 0.33777 0.34055 0.34061 0.34950 0.34965 0.39573 0.40919 0.41845 0.41852 0.44976 0.45130 0.45937 0.47204 0.61585 0.97058 1.30938 RFO step: Lambda=-3.36847476D-06. 1 2 3 0.00228999 0.00000283 0.00000000 0.00000193 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 4.05160 3.08726 3.08728 3.57616 3.61127 2.26274 2.65224 2.65226 2.68529 2.68532 2.86746 2.66998 2.06956 2.66995 2.06956 2.07072 2.07072 2.56010 2.07093 2.08565 2.08563 2.09234 2.70324 2.12820 1.88484 1.88895 1.88485 1.88886 1.75120 2.06077 2.06078 2.16078 2.07422 2.10431 2.10424 2.05070 2.10542 2.12679 2.05070 2.10540 2.12680 2.11488 2.08580 2.08249 2.11488 2.08580 2.08249 2.17681 1.94314 2.16324 1.94900 1.94903 1.93192 1.88736 1.87144 1.87152 2.17680 2.00074 2.10564 3.14492 3.14320 -2.71596 0.38300 -0.38327 2.71569 1.59193 -1.59230 1.16914 -1.97248 -1.16977 1.97180 3.14129 -0.00033 3.11792 0.00125 0.02160 -3.09507 -3.11790 -0.00122 -0.02158 3.09510 -0.00427 3.13107 -3.11490 0.02045 0.00430 -3.13108 3.11492 -0.02046 -2.64222 -0.52651 1.55729 0.53088 2.64659 -1.55280 -0.00801 3.13982 3.10834 -0.02702 0.00797 -3.13983 -3.10839 0.02701 -0.00009 -3.14153 3.14153 0.00009 -0.00023 0.00010 0.00010 -0.00031 -0.00042 0.00085 0.00006 0.00006 -0.00008 -0.00008 -0.00011 -0.00027 -0.00002 -0.00027 -0.00002 0.00004 0.00004 0.00032 0.00008 -0.00004 -0.00004 -0.00006 -0.00030 -0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00014 0.00008 0.00008 -0.00016 -0.00005 0.00002 0.00002 0.00006 -0.00007 0.00002 0.00006 -0.00007 0.00002 0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00004 -0.00008 0.00040 -0.00032 -0.00007 -0.00007 -0.00007 0.00010 0.00007 0.00007 -0.00028 0.00015 0.00014 0.00004 -0.00007 0.00006 0.00005 -0.00005 -0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00192 0.00078 0.00078 -0.00177 -0.00236 0.00009 0.00020 0.00020 -0.00003 -0.00003 -0.00027 -0.00022 -0.00002 -0.00022 -0.00002 0.00008 0.00008 -0.00020 0.00006 0.00009 0.00009 0.00002 0.00003 -0.00013 -0.00021 -0.00014 -0.00022 -0.00012 0.00108 0.00023 0.00022 -0.00044 -0.00004 0.00004 0.00003 0.00023 -0.00022 0.00000 0.00023 -0.00021 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00040 0.00078 -0.00038 -0.00014 -0.00014 -0.00011 0.00021 0.00010 0.00010 -0.00030 -0.00011 0.00041 0.00151 0.00040 0.00013 0.00038 -0.00036 -0.00011 -0.00010 0.00015 -0.00017 -0.00011 0.00020 0.00027 0.00001 0.00008 0.00069 -0.00008 0.00041 -0.00036 -0.00069 0.00006 -0.00041 0.00035 0.00074 0.00113 -0.00041 -0.00002 -0.00074 -0.00112 0.00041 0.00003 0.00052 0.00059 0.00056 -0.00065 -0.00057 -0.00061 -0.00058 -0.00096 0.00020 -0.00019 0.00057 0.00095 -0.00019 0.00019 -0.00019 0.00020 -0.00027 0.00012 0.00055 -0.00044 -0.00044 -0.00095 -0.00130 0.00054 0.00010 0.00010 -0.00013 -0.00013 -0.00004 -0.00045 -0.00001 -0.00044 -0.00001 0.00005 0.00005 0.00091 0.00015 -0.00019 -0.00020 -0.00016 -0.00075 -0.00085 0.00022 0.00008 0.00022 0.00011 0.00047 0.00028 0.00029 -0.00058 -0.00035 0.00016 0.00017 0.00027 -0.00041 0.00012 0.00027 -0.00041 0.00013 0.00021 0.00000 -0.00021 0.00021 0.00000 -0.00020 0.00017 0.00220 -0.00237 -0.00027 -0.00028 -0.00036 0.00057 0.00020 0.00019 -0.00049 0.00058 -0.00008 -0.00081 -0.00067 0.00054 0.00031 -0.00022 -0.00045 0.00018 -0.00005 -0.00018 -0.00032 0.00078 0.00064 0.00029 0.00016 -0.00109 -0.00020 -0.00088 0.00002 0.00106 0.00021 0.00084 -0.00001 -0.00058 -0.00056 0.00041 0.00043 0.00054 0.00057 -0.00045 -0.00042 -0.00066 -0.00032 -0.00050 0.00036 0.00070 0.00052 0.00072 0.00070 -0.00020 -0.00021 -0.00065 -0.00067 0.00022 0.00019 0.00051 -0.00055 0.00066 -0.00039 -0.00136 0.00034 0.00034 -0.00272 -0.00366 0.00062 0.00030 0.00030 -0.00016 -0.00016 -0.00031 -0.00067 -0.00003 -0.00067 -0.00003 0.00013 0.00013 0.00071 0.00022 -0.00011 -0.00011 -0.00014 -0.00071 -0.00098 0.00001 -0.00006 0.00001 -0.00001 0.00154 0.00051 0.00051 -0.00102 -0.00039 0.00019 0.00020 0.00050 -0.00063 0.00013 0.00050 -0.00062 0.00013 0.00021 0.00002 -0.00023 0.00021 0.00002 -0.00023 -0.00022 0.00298 -0.00276 -0.00041 -0.00042 -0.00047 0.00078 0.00030 0.00029 -0.00079 0.00046 0.00033 0.00069 -0.00027 0.00067 0.00069 -0.00058 -0.00056 0.00007 0.00009 -0.00035 -0.00043 0.00099 0.00091 0.00031 0.00023 -0.00040 -0.00027 -0.00046 -0.00034 0.00037 0.00027 0.00043 0.00034 0.00016 0.00056 0.00000 0.00040 -0.00020 -0.00055 -0.00004 -0.00040 -0.00014 0.00028 0.00006 -0.00029 0.00012 -0.00009 0.00014 -0.00026 0.00000 -0.00040 -0.00008 0.00028 0.00003 0.00039 0.00031 -0.00035 0.00040 -0.00027 4.05024 3.08760 3.08761 3.57344 3.60761 2.26337 2.65254 2.65256 2.68512 2.68516 2.86714 2.66931 2.06952 2.66928 2.06953 2.07084 2.07085 2.56081 2.07115 2.08555 2.08552 2.09220 2.70253 2.12722 1.88485 1.88888 1.88486 1.88885 1.75275 2.06128 2.06129 2.15976 2.07383 2.10450 2.10444 2.05119 2.10479 2.12692 2.05120 2.10478 2.12693 2.11509 2.08582 2.08225 2.11509 2.08582 2.08226 2.17659 1.94612 2.16048 1.94859 1.94862 1.93145 1.88814 1.87174 1.87181 2.17601 2.00121 2.10597 3.14561 3.14293 -2.71528 0.38370 -0.38385 2.71512 1.59201 -1.59220 1.16879 -1.97291 -1.16878 1.97271 -3.14159 -0.00009 3.11752 0.00097 0.02114 -3.09541 -3.11753 -0.00095 -0.02115 3.09543 -0.00411 3.13163 -3.11489 0.02085 0.00410 -3.13164 3.11488 -0.02086 -2.64236 -0.52623 1.55735 0.53059 2.64672 -1.55289 -0.00787 3.13956 3.10834 -0.02742 0.00789 -3.13955 -3.10836 0.02739 0.00022 3.14130 -3.14126 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000850 0.000137 0.008401 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.365834e-06 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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 3 4 6 12 15 8 9 10 11 13 10 16 11 17 18 19 14 20 21 22 23 15 2.144 1.6337 1.6337 1.8924 1.911 1.1974 1.4035 1.4035 1.421 1.421 1.5174 1.4129 1.0952 1.4129 1.0952 1.0958 1.0958 1.3547 1.0959 1.1037 1.1037 1.1072 1.4305 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003 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 3 3 3 4 4 6 2 2 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 2 2 14 7 7 7 21 21 22 1 1 12 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 4 6 12 6 12 12 8 9 9 11 13 13 10 16 16 11 17 17 8 18 18 9 19 19 14 20 20 21 22 23 22 23 23 12 15 15 121.937 107.9937 108.2287 107.994 108.2236 100.3364 118.0734 118.0742 123.8037 118.8441 120.568 120.5638 117.4964 120.6315 121.8562 117.4965 120.6307 121.8569 121.1738 119.5076 119.3176 121.174 119.5074 119.3177 124.7219 111.3338 123.9443 111.6694 111.6715 110.6907 108.1379 107.2257 107.23 124.7216 114.634 120.6443 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 A37 5 15 14 21 -1 180.1907 -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 3 3 4 4 12 12 3 3 4 4 6 6 2 2 9 9 2 2 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 6 6 16 16 6 6 17 17 2 2 20 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 6 6 6 6 6 6 12 12 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 8 9 8 9 8 9 14 20 14 20 14 20 10 16 10 16 11 17 11 17 8 18 8 18 9 19 9 19 21 22 23 21 22 23 7 18 7 18 7 19 7 19 1 15 1 -155.6128 21.9444 -21.9598 155.5973 91.211 -91.2319 66.9867 -113.0147 -67.0227 112.9759 -180.0173 -0.0187 178.6436 0.0713 1.2377 -177.3346 -178.6425 -0.0699 -1.2365 177.3361 -0.2449 179.3972 -178.4704 1.1716 0.2461 -179.3979 178.4717 -1.1723 -151.3878 -30.1665 89.2262 30.4173 151.6386 -88.9686 -0.4589 179.8983 178.0948 -1.548 0.4565 -179.8988 -178.0973 1.5473 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6.875748 6.875766 9.593782 4.313814 1.517392 3.856952 3.856913 2.552415 2.552377 6.849959 0.000000 2.144015 2.904572 3.535034 3.535211 2.627882 4.240947 6.748133 4.966560 4.966633 6.199827 6.199879 1.354748 8.195579 0.000000 3.033131 4.232251 4.853189 4.853305 1.197393 5.296347 7.527868 5.917173 5.917324 7.021976 7.022102 2.420172 8.885986 1.430493 0.000000 5.984704 2.943385 4.414442 2.658468 6.749616 2.176125 3.469540 1.095163 3.458941 2.197497 3.932685 3.721991 4.747823 4.856764 5.815204 0.000000 5.984097 2.943400 2.658355 4.414382 6.749144 2.176125 3.469547 3.458934 1.095163 3.932687 2.197487 3.722394 4.747778 4.856866 5.815444 4.347353 0.000000 8.341536 5.008269 6.198588 5.099569 8.467316 3.404167 2.180321 2.170981 3.933879 1.095776 3.440236 5.666535 2.755178 6.936347 7.694690 2.527709 5.028343 0.000000 8.341107 5.008275 5.099503 6.198536 8.466971 3.404167 2.180338 3.933881 2.170968 3.440236 1.095780 5.666816 2.755106 6.936435 7.694897 5.028345 2.527704 4.346309 0.000000 4.159180 2.525211 3.555976 3.555621 3.574303 2.779497 4.812992 3.397624 3.398207 4.381243 4.381692 1.095891 6.182913 2.166643 2.714926 3.595796 3.596734 5.148112 5.148792 0.000000 10.137547 6.702429 7.222704 7.567573 9.753777 4.837102 2.181138 4.618829 4.112516 3.429591 2.719179 7.197157 1.103679 8.518141 9.115992 5.583767 4.839124 3.752837 2.514838 6.461058 0.000000 10.138181 6.702421 7.567628 7.221999 9.755912 4.837124 2.181154 4.111923 4.619381 2.718262 3.430342 7.198082 1.103666 8.519216 9.117563 4.838195 5.584546 2.513064 3.754030 6.462326 1.787340 0.000000 10.281129 6.656227 7.219968 7.220850 10.476344 4.805969 2.171553 4.342612 4.341246 3.075577 3.073682 7.543877 1.107220 8.898597 9.699363 5.184306 5.182313 3.181449 3.178189 6.984455 1.779834 1.779873 0.000000 0.8872662 0.1513014 0.1406749 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5995 NPrTT= 29969 LenC2= 5386 LenP2D= 17531. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 8.84D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -998.903623929877 -998.635051379173 0.268572550705 -999.182674024536 -0.547622645363 -999.220363616766 -0.037689592230 -999.378558988331 -0.158195371565 -999.393905684163 -0.015346695832 -999.402448078457 -0.008542394294 -999.403521409327 -0.001073330869 -999.403538834713 -0.000017425386 -999.403543940659 -0.000005105946 -999.403544644154 -0.000000703494 -999.403544670882 -0.000000026728 -999.403544689310 -0.000000018428 -999.403544689542 -0.000000000232 -999.403544689675 -0.000000000133 -999.403544689684 -0.000000000009 -999.403544689711 -0.000000000027 -999.403544690 17 9.894423308198e+02 -4.366612830777e+03 1.365470094982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426071. IVT= 112571 IEndB= 112571 NGot= 402653184 MDV= 283952914 LenX= 283952914 LenY= 283921848 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.35278185e+00 -8.73239649e-01 -1.19202410e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003658606 0.011019171 -0.000021691 -0.022826488 -0.114606791 0.000104766 0.027547495 0.092804984 -0.167379441 0.027347899 0.093164382 0.167234503 0.047172701 -0.077756987 0.000115113 -0.058470538 -0.023718388 -0.000023077 -0.004268875 -0.004392893 0.000011627 0.010736592 0.003256124 0.016305203 0.010732641 0.003246366 -0.016310920 -0.001680061 0.000336206 0.000034057 -0.001667938 0.000343920 -0.000036600 -0.009524448 -0.046832769 0.000107674 -0.013239820 -0.005355416 -0.000001846 0.038452564 -0.007265630 -0.000050535 -0.051102574 0.073150499 -0.000082255 0.001268595 0.000644617 -0.000888673 0.001265129 0.000639870 0.000902808 -0.002026550 -0.001167525 0.003571121 -0.002024794 -0.001167599 -0.003574442 0.000786629 0.003000584 -0.000008661 0.000332918 -0.000813432 -0.003468830 0.000335166 -0.000799859 0.003472289 -0.002804851 0.002270567 -0.000012190 0.167379441 0.040597865 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.482049514013 -999.482606311751 -0.000556797738 -999.482550109304 0.000056202447 -999.482620506496 -0.000070397191 -999.482625726549 -0.000005220053 -999.482627867655 -0.000002141106 -999.482628244290 -0.000000376634 -999.482628261438 -0.000000017148 -999.482628263252 -0.000000001814 -999.482628263433 -0.000000000181 -999.482628263431 0.000000000002 -999.482628263434 -0.000000000003 -999.482628263 12 9.875290284535e+02 -4.282526423339e+03 1.325006753178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426071. IVT= 112571 IEndB= 112571 NGot= 402653184 MDV= 283952914 LenX= 283952914 LenY= 283921848 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 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 -88.310979 -18.775790 -18.775789 -14.051991 -10.026579 -9.988435 -9.986119 -9.972356 -9.954593 -9.949960 -9.949936 -9.941314 -9.941297 -9.918013 -7.902752 -5.922379 -5.921029 -5.919802 -0.981062 -0.888587 -0.871304 -0.822500 -0.793863 -0.748125 -0.715654 -0.699671 -0.666710 -0.642848 -0.597785 -0.589024 -0.552235 -0.510307 -0.498923 -0.461397 -0.455575 -0.438750 -0.417443 -0.414207 -0.409583 -0.401187 -0.396677 -0.380009 -0.368013 -0.355298 -0.348980 -0.336159 -0.334329 -0.326843 -0.304861 -0.269122 -0.265409 -0.261240 -0.258435 -0.258153 -0.249440 -0.243380 -0.242672 -0.132862 -0.125278 -0.090378 -0.075656 -0.074240 -0.030655 -0.028288 -0.012368 0.002382 0.034592 0.038673 0.050249 0.051750 0.061245 0.071924 0.088424 0.099509 0.110465 0.119111 0.125966 0.132716 0.139978 0.151796 0.158109 0.175314 0.196639 0.214622 0.224331 0.237589 0.241436 0.242929 0.262540 0.266298 0.281640 0.287719 0.294198 0.312715 0.318735 0.324885 0.329697 0.336891 0.345666 0.352561 0.360986 0.373795 0.375051 0.388568 0.398966 0.401685 0.411392 0.429398 0.439675 0.454986 0.461365 0.462051 0.471003 0.490849 0.509718 0.529834 0.570289 0.585070 0.589167 0.595450 0.597081 0.629790 0.632928 0.667121 0.669143 0.691638 0.702485 0.736098 0.749630 0.765145 0.794312 0.808231 0.823520 0.824236 0.860318 0.867234 0.895258 0.942537 0.956687 0.963711 0.978032 0.983431 0.993028 1.009006 1.059604 1.064093 1.068981 1.139189 1.169290 1.232048 1.247732 1.295245 1.304030 1.357557 1.416954 1.487654 5.060319 5.091068 5.125817 7.403289 12.830520 22.245149 22.280272 22.494330 22.537061 22.546875 22.582214 22.623851 22.647772 22.664094 22.745580 31.443149 41.402386 41.427007 191.653770 121.098093 29.118955 29.119292 22.048036 15.958499 15.954197 15.949124 15.953158 15.956785 15.953525 15.955819 15.954217 15.955769 15.955920 18.406397 17.469111 17.474294 17.475988 2.587146 2.848530 2.198611 1.538284 1.653322 1.714241 1.623811 1.795278 1.033787 1.524327 1.924840 1.465389 1.603344 1.351190 1.465374 1.677347 1.380458 1.592886 1.531522 1.188120 2.380066 0.932072 1.299641 1.229481 1.198716 1.039443 1.556458 1.345445 1.985918 1.382459 1.331126 1.302991 1.158500 1.590176 1.159223 1.467695 2.237245 1.907301 1.805569 1.593110 1.694899 1.992871 1.392637 2.687975 2.574777 2.037566 2.330314 2.355089 2.349044 0.552293 0.491240 0.325271 1.737813 1.055702 1.203134 1.557034 1.088741 1.061388 1.321526 1.284759 1.173512 1.343064 1.069206 0.826105 1.213408 1.127716 1.376843 1.150787 1.532627 1.221187 1.468593 1.425098 1.398872 1.467093 1.555413 1.673666 1.377065 1.829606 1.530739 1.499698 2.175089 1.830611 1.815423 2.153134 1.805713 2.053628 1.550717 1.625440 1.495062 1.786243 1.633622 2.182187 1.750871 2.085881 2.079124 2.443949 2.208268 2.496153 2.244997 2.518415 2.940216 2.468325 2.333590 1.965163 2.387118 2.381392 2.177052 2.585638 2.415602 2.302270 2.189471 2.580575 2.784417 2.190085 3.027064 2.545176 3.202994 3.116295 2.996783 3.018015 2.551411 3.118392 2.657393 2.954812 3.128806 3.027197 2.629108 2.651785 2.523816 2.587234 2.679945 2.935154 2.685876 3.632597 2.984493 4.595701 3.125613 4.692510 13.864085 13.879551 13.825031 29.755815 2.859848 57.396514 57.403678 57.411576 57.407956 57.401608 57.402945 57.383416 57.364128 57.395676 57.383135 80.060463 105.857836 105.854581 495.438240 9.875290284535D+02 PT1594.800S 2018-03-29T21:24:41.000+02:00 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 I S O O N C C C C C C C C C C H H H H H H H H 0.247205 1.043946 -0.537405 -0.537298 0.041833 -0.197759 0.476673 -0.211449 -0.211653 -0.378588 -0.378031 -0.357445 -0.814004 -0.201230 -0.084692 0.283787 0.283820 0.253360 0.253349 0.308540 0.234269 0.234244 0.248528 0.00000 -9.98844 -9.98612 -9.97236 -9.95459 -9.94996 -9.94994 -9.94131 -9.94130 -9.91801 -7.90275 -5.92238 -5.92103 -5.91980 -0.98106 -0.88859 -0.87130 -0.82250 -0.79386 -0.74813 -0.71565 -0.69967 -0.66671 -0.64285 -0.59779 -0.58902 -0.55224 -0.51031 -0.49892 -0.46140 -0.45557 -0.43875 -0.41744 -0.41421 -0.40958 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.04000 0.97342 0.94619 0.80148 1.06378 0.62788 0.42977 0.81908 0.01558 0.01194 0.01823 0.74102 1.22739 0.97770 1.00520 1.12873 0.63384 1.79807 1.79658 1.79683 0.20954 0.20946 0.20763 0.70882 0.69147 0.71329 0.55102 0.45838 0.26961 1.13289 0.85889 0.98151 1.01663 1.23917 1.13291 0.88057 0.50193 0.44465 0.31931 1.13289 0.85889 0.98151 1.01663 1.23924 1.13245 0.88095 0.50196 0.44438 0.31954 1.16051 0.82954 0.96182 0.77065 0.87300 0.99983 0.80935 0.19240 0.16780 0.21870 1.17444 0.81390 0.74651 0.58171 0.78986 0.83535 0.94929 0.02863 0.19346 -0.00612 1.17447 0.81404 0.76338 0.39130 0.88404 0.75743 0.91540 -0.06704 0.14721 -0.22493 1.17439 0.81405 0.75598 0.53472 0.89578 0.77511 0.94092 0.03223 0.18473 0.12638 1.17439 0.81405 0.75597 0.53474 0.89583 0.77507 0.94090 0.03238 0.18462 0.12640 1.17440 0.81405 0.75363 0.55709 0.88805 0.78433 0.93499 0.10182 0.21947 0.13523 1.17440 0.81405 0.75362 0.55712 0.88804 0.78435 0.93500 0.10142 0.21950 0.13514 1.17453 0.81399 0.75694 0.64268 0.90818 0.84920 0.79113 0.00809 0.13968 0.23401 1.17418 0.81434 0.72344 0.73439 0.87532 0.92003 0.94065 0.14866 0.21723 0.24836 1.17446 0.81416 0.74132 0.59601 0.90832 0.82862 0.81545 0.00107 0.03883 0.25545 1.17459 0.81384 0.78783 0.28231 0.83842 0.89631 0.80065 0.20740 0.08130 0.19093 0.50635 0.20262 0.50635 0.20262 0.51381 0.23804 0.51381 0.23806 0.49814 0.20008 0.50901 0.25905 0.50903 0.25906 0.50484 0.24773 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 I S O O N C C C C C C C C C C H H H H H H H H 0.252639 0.875417 -0.508445 -0.508437 0.016398 -0.107033 0.444683 -0.234291 -0.234360 -0.363061 -0.362642 -0.318414 -0.796597 -0.173684 -0.073568 0.291032 0.291033 0.248143 0.248134 0.301776 0.231942 0.231910 0.247425 0.00000 -2.30002232e+00 -1.00694999e+00 -1.59958567e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8461 -2.5594 -0.0004 6.3818 -97.6772 -125.1252 -109.2375 14.7054 0.0003 0.0085 13.0028 -14.4453 1.4425 14.7054 0.0003 0.0085 -281.7978 -73.0389 -0.0163 -89.5497 30.7893 -0.0667 -86.6046 -44.9784 -0.0494 0.0078 -6126.3569 -1295.1116 -502.6558 202.2052 -0.9259 -160.2111 0.1238 -0.7511 0.1491 -1359.3483 -1122.2356 -319.7446 0.1837 -0.3399 -110.2918 0 -999.4826283 9.828E-9 2.928E-4 9.6672582,-10.7396949,1.0724367,10.9331411,0.0001861,0.0063243 C01 [X(C10H8I1N1O2S1)] -2.3000223 -1.00695 -0.00016 @ -0.000218712 -0.000119910 0.000004638 -0.000050865 -0.000726773 0.000000707 0.000038521 0.000125279 -0.000046628 0.000038492 0.000124345 0.000044035 0.000447151 -0.000718492 0.000039459 0.000546003 0.000279723 0.000002389 -0.000107740 0.000000152 -0.000000123 -0.000418414 -0.000161961 0.000038293 -0.000417990 -0.000161090 -0.000039086 0.000246235 0.000107918 -0.000154560 0.000246754 0.000105928 0.000154465 -0.000859524 0.000827147 0.000001660 -0.000124853 -0.000095061 0.000000230 0.000704532 -0.000375942 0.000024611 -0.000608716 0.000979194 -0.000071741 0.000027134 0.000005123 -0.000038536 0.000027252 0.000005455 0.000038359 0.000005335 -0.000024417 0.000045879 0.000005443 -0.000024168 -0.000045807 0.000240638 -0.000260514 0.000001994 0.000071849 0.000053326 -0.000003586 0.000072353 0.000054286 0.000002745 0.000089124 0.000000448 0.000000604 325.0819699999999 AuxInfo=1/0/N:13,10,11,8,9,15,12,7,14,6,1,5,3,4,2/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23ISO1O1N1C3C3C3C3C3C3C3CC3C2HHHHHHHH/rB:;s2;s2;;s2;;s6;s6;s7s8;s7s9;s2;s7;s1s12;s5s14;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000284433 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8INO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 325.0819699999999 0 1 AuxInfo=1/0/N:13,10,11,8,9,15,12,7,14,6,1,5,3,4,2/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23ISO1O1N1C3C3C3C3C3C3C3CC3C2HHHHHHHH/rB:;s2;s2;;s2;;s6;s6;s7s8;s7s9;s2;s7;s1s12;s5s14;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31024.inp" -scrdir="/scratch/" chk=000284433-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 000284433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 14.0030740 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 5 0 0 0 2 0 0 0 0 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 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| 0.000945 0.000286 0.035786 0.010105 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.926529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.5079392531 175 399 175 57 57 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 23 23 23 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 0 325.0819699999999 AuxInfo=1/0/N:13,10,11,8,9,15,12,7,14,6,1,5,3,4,2/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23ISO1O1N1C3C3C3C3C3C3C3CC3C2HHHHHHHH/rB:;s2;s2;;s2;;s6;s6;s7s8;s7s9;s2;s7;s1s12;s5s14;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669453 0.000000 3.784079 1.633710 0.000000 3.784854 1.633717 2.856885 0.000000 4.022847 5.385228 5.996482 5.997152 0.000000 5.475169 1.892420 2.856636 2.856649 6.296802 0.000000 8.225975 4.688692 5.413095 5.413093 8.317593 2.796607 0.000000 6.247658 2.837417 4.098992 3.118913 6.845045 1.403505 2.468606 0.000000 6.247340 2.837437 3.118859 4.098968 6.844798 1.403515 2.468606 2.476190 0.000000 7.611654 4.150229 5.227145 4.509200 7.848574 2.407730 1.420993 1.412892 2.838125 0.000000 7.611384 4.150227 4.509148 5.227107 7.848364 2.407724 1.421010 2.838124 1.412874 2.446788 0.000000 3.121058 1.911004 2.876481 2.876396 3.518523 2.920780 5.395094 3.681302 3.681550 4.878987 4.879167 0.000000 9.732872 6.205594 6.875749 6.875767 9.593782 4.313814 1.517392 3.856952 3.856913 2.552415 2.552377 6.849959 0.000000 2.144014 2.904573 3.535033 3.535211 2.627882 4.240947 6.748133 4.966561 4.966633 6.199827 6.199879 1.354748 8.195579 0.000000 3.033131 4.232251 4.853189 4.853305 1.197393 5.296347 7.527868 5.917173 5.917324 7.021976 7.022101 2.420172 8.885986 1.430493 0.000000 5.984703 2.943385 4.414442 2.658468 6.749616 2.176125 3.469541 1.095163 3.458942 2.197498 3.932686 3.721991 4.747824 4.856764 5.815204 0.000000 5.984097 2.943400 2.658354 4.414383 6.749144 2.176125 3.469548 3.458934 1.095163 3.932687 2.197487 3.722393 4.747778 4.856865 5.815444 4.347353 0.000000 8.341537 5.008268 6.198588 5.099570 8.467316 3.404167 2.180321 2.170981 3.933880 1.095777 3.440237 5.666536 2.755178 6.936348 7.694691 2.527710 5.028343 0.000000 8.341107 5.008276 5.099503 6.198537 8.466971 3.404168 2.180338 3.933882 2.170969 3.440236 1.095780 5.666817 2.755105 6.936435 7.694897 5.028346 2.527705 4.346310 0.000000 4.159181 2.525211 3.555977 3.555622 3.574303 2.779498 4.812992 3.397625 3.398207 4.381244 4.381692 1.095891 6.182914 2.166643 2.714926 3.595796 3.596734 5.148113 5.148792 0.000000 10.137547 6.702429 7.222704 7.567574 9.753778 4.837102 2.181138 4.618829 4.112516 3.429590 2.719179 7.197158 1.103678 8.518141 9.115993 5.583767 4.839125 3.752837 2.514838 6.461058 0.000000 10.138181 6.702421 7.567628 7.222000 9.755913 4.837124 2.181155 4.111923 4.619381 2.718263 3.430343 7.198082 1.103666 8.519216 9.117563 4.838196 5.584547 2.513064 3.754030 6.462327 1.787339 0.000000 10.281129 6.656227 7.219968 7.220851 10.476343 4.805969 2.171552 4.342611 4.341246 3.075576 3.073682 7.543877 1.107220 8.898596 9.699363 5.184306 5.182313 3.181449 3.178189 6.984455 1.779833 1.779872 0.000000 C10H8INO2S 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 0 325.0819699999999 AuxInfo=1/0/N:13,10,11,8,9,15,12,7,14,6,1,5,3,4,2/E:(2,3)(4,5)(13,14)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23ISO1O1N1C3C3C3C3C3C3C3CC3C2HHHHHHHH/rB:;s2;s2;;s2;;s6;s6;s7s8;s7s9;s2;s7;s1s12;s5s14;s8;s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.8872660 0.1513014 0.1406749 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= 5995 NPrTT= 29969 LenC2= 5386 LenP2D= 17531. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 8.84D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -998.936656877992 -996.956584118572 1.980072759420 -998.445841178847 -1.489257060275 -999.179336591461 -0.733495412614 -999.334015641637 -0.154679050176 -999.432427394416 -0.098411752779 -999.465974349980 -0.033546955563 -999.480744485653 -0.014770135673 -999.482601708872 -0.001857223219 -999.482638836180 -0.000037127308 -999.482648866988 -0.000010030808 -999.482651885906 -0.000003018918 -999.482652317301 -0.000000431395 -999.482652411987 -0.000000094686 -999.482652424005 -0.000000012018 -999.482652424173 -0.000000000168 -999.482652424310 -0.000000000137 -999.482652424299 0.000000000011 -999.482652424 18 9.875292036106e+02 -4.282526818930e+03 1.325007023642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=121426355. IVT= 112855 IEndB= 112855 NGot= 402653184 MDV= 283952630 LenX= 283952630 LenY= 283921564 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652775 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=121320659. 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 9.34D-15 1.39D-09 XBig12= 5.43D+02 9.80D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.34D-15 1.39D-09 XBig12= 2.58D+02 4.82D+00. 69 vectors produced by pass 2 Test12= 9.34D-15 1.39D-09 XBig12= 1.31D+00 1.76D-01. 69 vectors produced by pass 3 Test12= 9.34D-15 1.39D-09 XBig12= 1.09D-03 5.74D-03. 60 vectors produced by pass 4 Test12= 9.34D-15 1.39D-09 XBig12= 4.07D-07 7.15D-05. 14 vectors produced by pass 5 Test12= 9.34D-15 1.39D-09 XBig12= 1.95D-11 5.17D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.39D-09 XBig12= 6.05D-15 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.52D-15 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.028 3.529 144.710 0.015 -0.006 122.292 428.968 11.505 323.685 0.050 -0.040 314.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1053.600S 2018-03-29T21:29:12.000+02:00 -88.31098 -18.77579 -18.77579 -14.05199 -10.02658 -9.98843 -9.98612 -9.97234 -9.95459 -9.94995 -9.94993 -9.94131 -9.94129 -9.91800 -7.90275 -5.92238 -5.92103 -5.91980 -0.98106 -0.88859 -0.87130 -0.82249 -0.79386 -0.74812 -0.71565 -0.69966 -0.66670 -0.64284 -0.59778 -0.58902 -0.55223 -0.51030 -0.49892 -0.46139 -0.45557 -0.43875 -0.41744 -0.41421 -0.40958 -0.40118 -0.39667 -0.38001 -0.36801 -0.35529 -0.34898 -0.33615 -0.33433 -0.32684 -0.30486 -0.26913 -0.26541 -0.26124 -0.25843 -0.25816 -0.24944 -0.24338 -0.24268 -0.13286 -0.12527 -0.09037 -0.07566 -0.07424 -0.03066 -0.02828 -0.01237 0.00239 0.03460 0.03868 0.05036 0.05178 0.06125 0.07195 0.08844 0.09953 0.11048 0.11914 0.12597 0.13274 0.13999 0.15181 0.15813 0.17533 0.19667 0.21459 0.22436 0.23760 0.24145 0.24293 0.26253 0.26631 0.28166 0.28773 0.29419 0.31270 0.31871 0.32494 0.32970 0.33688 0.34570 0.35257 0.36101 0.37380 0.37517 0.38856 0.39900 0.40172 0.41141 0.42940 0.43965 0.45498 0.46138 0.46205 0.47099 0.49085 0.50972 0.52983 0.57029 0.58508 0.58917 0.59544 0.59707 0.62977 0.63291 0.66710 0.66914 0.69164 0.70247 0.73610 0.74963 0.76514 0.79431 0.80823 0.82352 0.82424 0.86031 0.86723 0.89525 0.94255 0.95669 0.96373 0.97801 0.98344 0.99307 1.00901 1.05961 1.06410 1.06904 1.13921 1.16931 1.23207 1.24775 1.29526 1.30406 1.35755 1.41697 1.48765 5.06033 5.09108 5.12579 7.40331 12.83062 22.24516 22.28028 22.49434 22.53707 22.54688 22.58222 22.62385 22.64778 22.66410 22.74559 31.44315 41.40239 41.42701 191.65377 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 I S O O N C C C C C C C C C C H H H H H H H H 0.252800 0.875422 -0.508431 -0.508422 0.016394 -0.106880 0.444735 -0.234369 -0.234438 -0.363083 -0.362663 -0.318421 -0.796540 -0.173890 -0.073566 0.291013 0.291015 0.248172 0.248164 0.301800 0.231918 0.231885 0.247384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I S O O N C C C C C C C C C C 0.252800 0.875422 -0.508431 -0.508422 0.016394 -0.106880 0.444735 0.056644 0.056576 -0.114911 -0.114499 -0.016621 -0.085352 -0.173890 -0.073566 0.00000 2.42896021e+00 6.33982153e-01 -9.61301237e-05 2.62028159e+02 3.52949653e+00 1.44710234e+02 1.49723649e-02 -6.22657793e-03 1.22292033e+02 -40.9575 -9.5008 -0.0020 -0.0017 -0.0014 1.8296 5.3180 11.6496 37.8522 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 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 -40.5981 11.2390 37.8354 40.1328 78.3689 81.9036 115.1418 132.9388 139.7010 216.7420 221.4449 239.5452 289.4809 302.0949 352.3907 362.4550 385.8550 396.2697 408.2358 457.1818 495.9809 531.3140 539.0834 587.5225 620.6923 678.5837 709.1668 753.8527 774.0756 795.2773 829.5753 851.6620 927.7328 962.8175 981.4055 992.2902 993.6123 1012.6594 1049.1331 1053.0567 1118.7407 1179.9156 1184.7369 1217.9133 1296.3162 1381.4486 1389.5882 1400.3734 1470.5734 1471.3681 1474.4239 1562.4688 1592.8209 1595.2509 2163.8873 2982.5044 3065.1284 3094.1360 3138.0269 3139.0673 3157.9282 3158.7450 3162.0637 1.0222 10.1751 6.6417 4.1578 14.5508 9.8182 7.7978 7.1226 7.1839 8.6948 10.2883 10.9885 5.3496 5.5810 3.2799 11.8345 9.0033 4.0189 2.9142 7.7289 4.4903 5.2250 5.2239 6.1223 6.9552 5.7678 3.3996 1.5057 5.5490 9.3412 1.3869 1.2409 15.9832 1.2998 1.3876 1.3965 5.4965 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