Gaussian 09 GINC-KIMIK2125 CBGUSER 000074491 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.21019999999993 0 1 AuxInfo=1/0/N:16,14,15,10,12,13,8,9,11,5,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s2s9;s7;s8s11;s10;s12s14;s2;s3;s8;s9;s10;s13;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30842.inp" -scrdir="/scratch/" chk=000074491.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074491 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 6 7 11 16 4 5 17 6 8 7 10 9 12 13 18 11 19 14 20 13 15 22 21 15 23 24 25 26 27 1.785 1.7848 1.3606 1.427 1.4036 1.4037 1.0138 1.4037 1.4054 1.4038 1.4054 1.4036 1.4036 1.3945 1.0881 1.3946 1.0885 1.3946 1.0881 1.39 1.3945 1.088 1.0846 1.3901 1.0858 1.086 1.0953 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 11 4 4 5 3 3 6 3 3 7 1 1 4 1 1 5 4 4 13 6 6 11 5 5 14 2 2 9 7 7 15 8 8 11 10 10 15 12 12 14 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 16 5 17 17 6 8 8 7 10 10 4 9 9 5 12 12 13 18 18 11 19 19 14 20 20 9 13 13 15 22 22 11 21 21 15 23 23 14 24 24 25 26 27 26 27 27 103.2838 117.086 127.4966 116.2537 116.2496 122.0099 119.0692 118.9208 122.0024 119.0768 118.9208 122.5986 117.6923 119.7091 122.6081 117.6939 119.698 120.9948 120.1314 118.8738 120.6395 120.5006 118.86 121.0027 120.2013 118.7961 120.0399 120.071 119.8891 120.651 120.8436 118.5054 119.8468 116.1971 123.9562 119.8351 120.0408 120.1241 119.8924 120.0136 120.0939 111.5481 107.1715 111.548 106.976 112.2669 106.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 6 6 16 16 11 11 11 5 5 17 17 4 4 17 17 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 1 1 4 4 1 1 5 5 4 4 18 18 6 6 19 19 5 5 20 20 2 2 9 9 7 7 22 22 10 10 23 23 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 7 7 11 11 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 4 9 5 12 9 13 25 26 27 6 8 6 8 7 10 7 10 1 9 1 9 13 18 13 18 1 12 1 12 14 20 14 20 11 19 11 19 15 22 15 22 11 21 11 21 2 13 2 13 15 23 15 23 8 21 8 21 14 24 14 24 12 24 12 24 -0.1821 179.7943 0.171 -179.8262 179.9265 -0.0085 -63.2041 -179.9848 63.2327 0.143 -179.8113 -179.9632 0.0825 -0.1554 179.8386 179.9509 -0.0552 0.0553 -179.9207 -179.9903 0.0337 179.9254 -0.0475 -0.0304 179.9968 -0.0323 179.9648 179.9737 -0.0292 -179.9681 0.0208 0.0261 -179.985 -179.9909 0.0111 -0.0137 179.9882 179.9869 0.0125 -0.0104 -179.9848 0.0064 -179.9952 179.9796 -0.0219 -179.9457 -0.0106 0.0525 179.9876 0.0171 179.9849 -179.972 -0.0042 179.9493 -0.049 0.0142 -179.9841 0.0539 -179.9834 -179.9711 -0.0084 -0.0569 179.9804 179.9753 0.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6651 LenP2D= 22026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.87D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01067 0.01335 0.01644 0.01709 0.01730 0.01839 0.01845 0.01932 0.01952 0.02084 0.02085 0.02091 0.02092 0.02098 0.02100 0.02177 0.02178 0.02182 0.02186 0.02198 0.02200 0.02213 0.10198 0.10661 0.14249 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16029 0.16140 0.16332 0.20117 0.22012 0.22431 0.22596 0.23429 0.23765 0.24589 0.24714 0.25002 0.25016 0.26005 0.27205 0.30562 0.34174 0.34210 0.34228 0.34983 0.35032 0.35040 0.35057 0.35283 0.35317 0.35706 0.38515 0.39827 0.41476 0.41578 0.41956 0.43546 0.44307 0.44950 0.45003 0.45349 0.45751 0.45849 0.46081 0.46774 0.46886 0.48082 0.56291 RFO step: Lambda=-6.79932099D-06. 1 2 3 0.00079381 0.00000129 0.00000000 0.00000107 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.47306 3.47832 2.65434 2.76002 2.66993 2.65801 1.92753 2.69105 2.67286 2.68923 2.68479 2.65224 2.66231 2.67066 2.07372 2.67927 2.06854 2.66538 2.07429 2.67064 2.67413 2.07151 2.06624 2.66850 2.06975 2.06816 2.09498 2.07894 2.09498 1.77237 2.04464 2.22936 2.02629 2.02753 2.13892 2.08382 2.06044 2.13904 2.07694 2.06721 2.14269 2.03663 2.10386 2.14398 2.04076 2.09845 2.12887 2.07558 2.07873 2.10555 2.11091 2.06673 2.11450 2.07486 2.09383 2.01038 2.18381 2.08900 2.11013 2.08189 2.09117 2.07864 2.08346 2.12108 2.09494 2.08706 2.10119 2.08114 2.09319 2.10886 1.94560 1.83941 1.94559 1.91244 1.90719 1.91243 -0.00422 3.13817 0.00426 -3.13822 3.14134 -0.00024 -1.06801 -3.14141 1.06839 0.00342 -3.13807 -3.14092 0.00078 -0.00338 3.13815 3.14096 -0.00070 0.00115 -3.14126 -3.14054 0.00023 3.14159 -0.00001 0.00009 -3.14150 -0.00122 3.14128 3.14043 -0.00025 -3.14158 0.00000 -0.00005 3.14153 3.14046 -0.00093 -0.00036 3.14144 -3.14039 0.00101 0.00034 -3.14144 -0.00028 3.14148 3.14132 -0.00011 -3.14142 0.00017 -0.00002 3.14156 0.00026 -3.14149 -3.14132 0.00011 -3.14146 -0.00003 0.00015 3.14157 -0.00013 3.14145 -3.14153 0.00004 -0.00017 3.14144 3.14158 0.00001 0.00012 0.00018 0.00097 0.00093 -0.00017 -0.00027 -0.00007 -0.00017 0.00006 -0.00039 0.00021 -0.00004 0.00001 -0.00006 -0.00006 -0.00011 -0.00009 -0.00026 -0.00005 -0.00024 -0.00017 -0.00010 -0.00020 -0.00009 -0.00006 -0.00008 -0.00024 -0.00015 -0.00024 0.00004 0.00009 0.00006 -0.00002 -0.00004 0.00005 0.00006 -0.00011 0.00015 0.00004 -0.00019 -0.00015 0.00002 0.00013 -0.00016 -0.00009 0.00025 -0.00001 0.00001 0.00000 -0.00010 0.00017 -0.00007 0.00003 0.00002 -0.00005 -0.00031 0.00024 0.00007 -0.00014 0.00010 0.00004 0.00002 -0.00020 0.00018 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00014 -0.00037 -0.00014 0.00016 0.00033 0.00016 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00011 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00128 0.00129 0.00115 0.00185 -0.00060 -0.00054 -0.00010 -0.00036 -0.00063 -0.00075 -0.00017 -0.00060 -0.00045 -0.00048 -0.00008 -0.00007 -0.00027 -0.00060 -0.00016 -0.00094 -0.00046 -0.00015 -0.00051 -0.00062 -0.00018 -0.00025 -0.00024 -0.00053 -0.00024 -0.00030 -0.00143 0.00010 -0.00015 0.00004 0.00030 -0.00017 -0.00013 0.00047 0.00007 -0.00055 -0.00028 0.00001 0.00027 -0.00030 -0.00020 0.00051 0.00014 -0.00022 0.00008 -0.00050 0.00086 -0.00036 0.00018 -0.00029 0.00011 -0.00020 -0.00021 0.00041 -0.00013 -0.00006 0.00019 -0.00018 0.00060 -0.00042 0.00018 -0.00017 -0.00001 -0.00019 0.00005 0.00013 -0.00056 0.00046 -0.00057 0.00057 -0.00040 0.00058 -0.00009 -0.00008 0.00009 0.00007 0.00001 0.00000 0.00065 -0.00002 -0.00069 0.00007 0.00007 -0.00002 -0.00001 -0.00007 -0.00007 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00022 0.00045 0.00149 0.00157 -0.00004 -0.00037 -0.00007 0.00001 0.00069 -0.00043 0.00074 0.00022 0.00032 0.00023 -0.00007 -0.00007 -0.00007 -0.00018 0.00000 -0.00007 0.00000 -0.00016 -0.00014 0.00031 -0.00003 -0.00004 -0.00053 -0.00014 -0.00053 0.00037 0.00025 0.00016 0.00001 -0.00017 0.00006 0.00033 -0.00038 0.00037 0.00018 -0.00056 -0.00042 -0.00006 0.00048 -0.00054 -0.00034 0.00089 -0.00002 0.00015 -0.00013 -0.00035 0.00067 -0.00032 0.00001 0.00027 -0.00028 -0.00137 0.00109 0.00028 -0.00061 0.00047 0.00014 0.00000 -0.00133 0.00134 0.00016 -0.00017 0.00001 0.00010 0.00004 -0.00015 -0.00054 -0.00358 -0.00052 0.00075 0.00296 0.00075 -0.00065 -0.00045 0.00066 0.00048 0.00005 0.00006 -0.00156 -0.00003 0.00149 0.00048 0.00045 0.00000 -0.00003 -0.00047 -0.00047 0.00001 0.00001 0.00019 -0.00002 0.00023 0.00002 0.00005 0.00003 0.00002 0.00000 -0.00022 -0.00003 -0.00022 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00023 -0.00019 -0.00003 0.00000 0.00024 0.00019 0.00006 0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00149 0.00174 0.00263 0.00342 -0.00064 -0.00091 -0.00017 -0.00036 0.00006 -0.00118 0.00056 -0.00038 -0.00013 -0.00025 -0.00015 -0.00013 -0.00035 -0.00078 -0.00016 -0.00101 -0.00045 -0.00031 -0.00065 -0.00031 -0.00021 -0.00029 -0.00077 -0.00067 -0.00077 0.00007 -0.00118 0.00026 -0.00014 -0.00012 0.00036 0.00016 -0.00052 0.00085 0.00026 -0.00110 -0.00070 -0.00004 0.00074 -0.00085 -0.00055 0.00139 0.00012 -0.00007 -0.00005 -0.00085 0.00153 -0.00068 0.00019 -0.00002 -0.00017 -0.00157 0.00088 0.00069 -0.00074 0.00041 0.00032 -0.00018 -0.00073 0.00092 0.00034 -0.00034 0.00000 -0.00008 0.00010 -0.00001 -0.00110 -0.00312 -0.00110 0.00132 0.00255 0.00132 -0.00074 -0.00052 0.00076 0.00055 0.00006 0.00006 -0.00092 -0.00005 0.00081 0.00055 0.00053 -0.00001 -0.00004 -0.00054 -0.00054 0.00003 0.00002 0.00022 -0.00001 0.00025 0.00002 0.00005 0.00003 0.00002 0.00001 -0.00025 -0.00004 -0.00024 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00025 -0.00022 -0.00004 -0.00001 0.00027 0.00022 0.00007 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00004 0.00002 0.00003 0.00002 0.00003 -0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 3.47456 3.48006 2.65697 2.76345 2.66929 2.65710 1.92736 2.69070 2.67292 2.68805 2.68535 2.65185 2.66218 2.67041 2.07357 2.67914 2.06820 2.66460 2.07413 2.66963 2.67367 2.07120 2.06560 2.66819 2.06955 2.06787 2.09421 2.07827 2.09421 1.77244 2.04345 2.22962 2.02615 2.02740 2.13928 2.08398 2.05993 2.13988 2.07719 2.06611 2.14199 2.03659 2.10461 2.14313 2.04021 2.09984 2.12899 2.07551 2.07869 2.10470 2.11244 2.06605 2.11469 2.07483 2.09366 2.00881 2.18469 2.08969 2.10940 2.08230 2.09149 2.07846 2.08273 2.12200 2.09528 2.08672 2.10119 2.08106 2.09329 2.10884 1.94449 1.83629 1.94450 1.91376 1.90975 1.91376 -0.00496 3.13765 0.00501 -3.13766 3.14140 -0.00018 -1.06893 -3.14146 1.06920 0.00398 -3.13754 -3.14093 0.00074 -0.00392 3.13760 3.14099 -0.00068 0.00137 -3.14127 -3.14029 0.00025 -3.14155 0.00003 0.00011 -3.14150 -0.00147 3.14124 3.14019 -0.00028 -3.14159 -0.00001 -0.00007 3.14151 3.14020 -0.00115 -0.00040 3.14143 -3.14012 0.00123 0.00041 -3.14141 -0.00032 3.14143 3.14129 -0.00015 -3.14140 0.00018 -0.00004 3.14154 0.00029 -3.14145 -3.14129 0.00015 -3.14143 0.00000 0.00017 -3.14158 -0.00019 3.14140 -3.14154 0.00004 -0.00017 3.14144 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000974 0.000157 0.003252 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.102258e-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 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 16 6 7 11 16 4 5 17 6 8 7 10 9 12 13 18 11 19 14 20 13 15 22 21 15 23 24 25 26 27 1.8379 1.8406 1.4046 1.4605 1.4129 1.4066 1.02 1.424 1.4144 1.4231 1.4207 1.4035 1.4088 1.4133 1.0974 1.4178 1.0946 1.4105 1.0977 1.4132 1.4151 1.0962 1.0934 1.4121 1.0953 1.0944 1.1086 1.1001 1.1086 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 11 4 4 5 3 3 6 3 3 7 1 1 4 1 1 5 4 4 13 6 6 11 5 5 14 2 2 9 7 7 15 8 8 11 10 10 15 12 12 14 2 2 2 25 25 26 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 16 5 17 17 6 8 8 7 10 10 4 9 9 5 12 12 13 18 18 11 19 19 14 20 20 9 13 13 15 22 22 11 21 21 15 23 23 14 24 24 25 26 27 26 27 27 101.5492 117.149 127.733 116.0981 116.1687 122.5514 119.3939 118.0547 122.5578 118.9998 118.4424 122.767 116.6905 120.5425 122.8408 116.927 120.2322 121.9754 118.922 119.1025 120.6391 120.9462 118.4148 121.152 118.8805 119.9676 115.1862 125.1231 119.6908 120.9016 119.2833 119.8151 119.0975 119.3736 121.5289 120.0311 119.5797 120.3892 119.2406 119.9308 120.8285 111.4744 105.3903 111.4741 109.5748 109.2741 109.5743 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 6 6 16 16 11 11 11 5 5 17 17 4 4 17 17 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 1 1 4 4 1 1 5 5 4 4 18 18 6 6 19 19 5 5 20 20 2 2 9 9 7 7 22 22 10 10 23 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 7 7 11 11 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 4 9 5 12 9 13 25 26 27 6 8 6 8 7 10 7 10 1 9 1 9 13 18 13 18 1 12 1 12 14 20 14 20 11 19 11 19 15 22 15 22 11 21 11 21 2 13 2 13 15 23 15 23 8 21 8 21 14 24 14 24 12 24 12 -0.2416 179.804 0.2439 -179.8065 179.9858 -0.0137 -61.1926 -179.9896 61.2142 0.1961 -179.7981 -179.9612 0.0447 -0.1938 179.8026 179.9636 -0.04 0.0662 -179.9811 -179.9396 0.0131 -180.0003 -0.0004 0.0053 -179.9949 -0.07 179.9821 179.9336 -0.0144 -179.9994 0.0001 -0.0028 179.9966 179.9349 -0.0534 -0.0206 179.9911 -179.9312 0.0579 0.0197 -179.9911 -0.016 179.9935 179.9841 -0.0064 -179.9899 0.0096 -0.0013 179.9982 0.015 -179.9941 -179.9845 0.0064 -179.9922 -0.0018 0.0085 -180.0012 -0.0074 179.9916 -179.9966 0.0025 -0.0098 179.9911 179.9994 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,10,12,13,8,9,11,5,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s2s9;s7;s8s11;s10;s12s14;s2;s3;s8;s9;s10;s13;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116604 0.000000 3.125183 5.573744 0.000000 2.802949 4.170647 1.403639 0.000000 2.802919 6.546530 1.403652 2.517746 0.000000 1.785021 3.671553 2.455477 1.403706 3.003100 0.000000 1.784775 6.464474 2.455470 3.002996 1.403786 2.799247 0.000000 4.092318 3.653433 2.421247 1.405442 3.759543 2.419458 4.401372 0.000000 2.735881 2.386599 3.726850 2.427619 4.404626 1.403592 4.121541 2.779015 0.000000 4.092220 7.885962 2.421353 3.759613 1.405443 4.401486 2.419527 4.829383 5.799280 0.000000 4.049350 1.360593 4.213180 2.810060 5.208390 2.431071 5.224051 2.409629 1.394591 6.534043 0.000000 2.735676 7.742766 3.726767 4.404507 2.427545 4.121586 1.403583 5.799143 5.364739 2.778854 6.551395 0.000000 4.586122 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0.000000 5.037853 4.661620 2.652400 2.169347 4.058091 3.428353 4.998242 1.097364 3.900137 4.877354 3.428053 6.355575 2.170272 6.266889 6.906847 4.958136 2.341134 0.000000 2.879115 2.555111 4.661782 3.453235 5.128102 2.179008 4.574066 3.897224 1.094627 6.548135 2.164581 5.656604 3.429401 7.347245 6.972139 4.012159 5.505714 4.994567 0.000000 5.046364 8.307203 2.646506 4.058188 2.174800 5.003355 3.435815 4.875555 6.356077 1.097666 6.904305 3.906937 6.270643 2.177375 3.439282 9.120156 2.329649 4.642313 7.167400 0.000000 5.762299 2.801548 4.610447 3.451997 5.932621 3.926316 6.450780 2.169962 3.450065 7.031275 2.192923 7.858172 1.093409 8.345139 8.714739 2.597387 4.662025 2.483309 4.344809 6.989930 0.000000 2.861745 7.995352 4.644334 5.109944 3.443960 4.554910 2.167312 6.523329 5.629141 3.905463 6.947127 1.096197 7.333570 3.433462 2.178682 9.343227 5.490784 7.148517 5.654096 5.003117 8.411722 0.000000 5.762258 10.070959 4.606206 5.934177 3.452082 6.452550 3.923708 7.033347 7.854285 2.171212 8.712616 3.436904 8.354101 1.095266 2.181388 11.081346 4.659682 6.998495 8.429156 2.499415 9.200652 4.345995 0.000000 4.955636 9.950756 5.352542 6.338906 3.946513 6.290639 3.444053 7.685653 7.577098 3.441769 8.737834 2.178462 8.788102 2.185360 1.094422 11.182845 5.854320 8.000955 7.834383 4.350444 9.790882 2.506188 2.527036 0.000000 6.786356 2.132539 6.524130 5.204108 7.704176 5.126631 7.912253 4.225277 4.088108 8.937671 2.769562 9.263919 2.873004 10.156234 10.309068 1.108616 6.762519 4.750875 4.511889 9.043082 2.388393 9.608219 11.090846 11.336262 0.000000 7.175501 2.048492 7.531828 6.133659 8.587137 5.719925 8.565621 5.367073 4.431235 9.911982 3.326733 9.848068 3.962017 11.040855 11.019102 1.100130 7.917052 6.055180 4.485126 10.146368 3.690756 10.033049 12.036090 11.996099 1.804591 0.000000 6.787217 2.132536 6.524351 5.204364 7.703543 5.126985 7.911586 4.225397 4.088345 8.936409 2.769712 9.262577 2.873125 10.154483 10.307265 1.108616 6.762843 4.750869 4.512125 9.041851 2.388347 9.606876 11.088821 11.334157 1.808157 1.804586 0.000000 1.5249765 0.2416544 0.2088834 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= 181 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6620 LenP2D= 21833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.60D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1028.79271230351 -1028.84657259128 -0.053860287765 -1029.02138634911 -0.174813757837 -1029.02267692798 -0.001290578870 -1029.08304145037 -0.060364522388 -1029.08407735191 -0.001035901536 -1029.08431819599 -0.000240844079 -1029.08435487021 -0.000036674220 -1029.08435745356 -0.000002583350 -1029.08454582195 -0.000188368389 -1029.08454597431 -0.000000152366 -1029.08454596932 0.000000004991 -1029.08454617854 -0.000000209223 -1029.08454618620 -0.000000007656 -1029.08454618657 -0.000000000371 -1029.08454618667 -0.000000000097 -1029.08454618669 -0.000000000018 -1029.08454618669 -0.000000000006 -1029.08454619 18 1.025785821524e+03 -4.646013665189e+03 1.475604060860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.35817840e-01 -1.39888694e+00 1.71046790e-03 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 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002922600 0.030373298 -0.000122718 -0.015615935 0.034848549 0.000056331 0.005163493 -0.001095097 -0.000077653 0.005186303 -0.010859357 0.000034314 -0.008503171 -0.009929077 -0.000020514 -0.014670396 -0.001972096 0.000101728 0.010696534 0.000864643 0.000057990 0.005529888 -0.000347346 0.000018089 0.008389755 0.013249030 -0.000006431 0.001234579 -0.008185169 -0.000008246 0.003459533 -0.015184414 -0.000101309 -0.006264977 0.007101570 0.000040691 0.006545260 -0.022199802 -0.000022002 0.006255045 -0.008805564 0.000056203 0.012975674 0.007444954 -0.000048656 -0.018865364 0.002364966 0.000037210 0.000458970 -0.004994855 0.000004156 0.002831834 -0.005483504 -0.000001519 -0.000788651 0.004346903 0.000000619 -0.002843101 -0.006172428 -0.000005795 -0.006029865 0.000248933 0.000007476 -0.002905145 0.005570420 -0.000002803 0.004826478 -0.004104235 0.000006199 0.004874660 0.003552392 0.000010793 0.001467062 -0.008445009 -0.004143011 -0.001945293 0.006247849 0.000007381 0.001459430 -0.008435552 0.004121478 0.034848549 0.008230734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.09581647686 -1029.09589084884 -0.000074371973 -1029.09587449906 0.000016349779 -1029.09591243179 -0.000037932732 -1029.09602443851 -0.000112006726 -1029.09602423098 0.000000207539 -1029.09602468763 -0.000000456655 -1029.09602479682 -0.000000109193 -1029.09602481649 -0.000000019663 -1029.09602481666 -0.000000000169 -1029.09602481671 -0.000000000058 -1029.09602481676 -0.000000000042 -1029.09602482 12 1.024873127770e+03 -4.612673119203e+03 1.459526870509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 4160749568 MDV= 3995990420 LenX= 3995990420 LenY= 3995953879 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098683 -18.791194 -14.035204 -9.962906 -9.960840 -9.957821 -9.951118 -9.944524 -9.939843 -9.913433 -9.909475 -9.909041 -9.908485 -9.907577 -9.906660 -9.901589 -7.700178 -5.723473 -5.718420 -5.709110 -0.967633 -0.884525 -0.787575 -0.776997 -0.730354 -0.699694 -0.684326 -0.669560 -0.634374 -0.623939 -0.579100 -0.565494 -0.549605 -0.508246 -0.497117 -0.487030 -0.462156 -0.434417 -0.425748 -0.412468 -0.410850 -0.392698 -0.391150 -0.383707 -0.378678 -0.369783 -0.365798 -0.346882 -0.338552 -0.322294 -0.310527 -0.307176 -0.291663 -0.282108 -0.280604 -0.259222 -0.234980 -0.215341 -0.190405 -0.148860 -0.044979 -0.039464 -0.037361 -0.000312 0.003050 0.024360 0.044502 0.057894 0.090256 0.096399 0.102595 0.113654 0.117108 0.132367 0.136787 0.140533 0.155001 0.160608 0.166236 0.167349 0.174638 0.192305 0.207458 0.214903 0.228130 0.230998 0.235435 0.249180 0.254079 0.266542 0.272173 0.285148 0.285842 0.295307 0.301688 0.312979 0.325351 0.328762 0.331710 0.335671 0.341282 0.346784 0.347329 0.367044 0.373409 0.376523 0.381432 0.388043 0.397659 0.403162 0.407866 0.414953 0.421051 0.421762 0.433956 0.440040 0.449670 0.460354 0.466636 0.473041 0.475629 0.489227 0.528230 0.537081 0.557491 0.579318 0.580696 0.600324 0.608406 0.615139 0.630691 0.633293 0.667692 0.677938 0.688977 0.712470 0.748801 0.755965 0.785197 0.798021 0.827930 0.833668 0.863786 0.884206 0.914022 0.939506 0.941660 0.947052 0.962497 0.974966 1.012195 1.018927 1.026859 1.042281 1.061347 1.066070 1.081963 1.103060 1.134126 1.150401 1.175070 1.194195 1.216387 1.265382 1.289220 1.330956 1.445658 1.471462 1.483182 1.792271 5.119988 5.160470 5.297275 7.532525 22.264120 22.313492 22.512458 22.541063 22.547695 22.573348 22.581189 22.643950 22.669494 22.678019 22.705418 22.776427 22.785644 31.528647 41.560126 191.806681 121.095851 29.116486 22.045262 15.957047 15.955993 15.955802 15.958339 15.954515 15.954524 15.954709 15.954925 15.955014 15.954891 15.953613 15.956264 15.956238 18.392224 17.451631 17.459858 17.473180 2.537799 1.840951 1.553899 1.681535 1.788095 1.679470 1.669701 1.679107 1.773543 1.894888 1.421266 1.677169 1.513129 1.729699 1.307799 1.336848 1.723229 1.290499 1.495292 1.156150 1.428794 1.355613 1.321427 1.335111 1.072910 1.396283 1.609512 1.496836 1.027242 1.422031 1.688749 1.272017 1.867934 1.459382 2.062616 1.350490 1.152131 1.468983 1.675815 1.766254 1.490577 1.475728 1.441049 1.973204 1.784283 2.518770 1.683986 1.523679 1.206480 1.790489 1.397993 1.404800 1.899987 1.184426 1.262406 1.346039 1.451205 1.473860 1.671480 1.194126 1.898321 1.813442 1.571637 1.104478 1.413486 1.107228 1.270374 1.388867 1.662522 1.283124 1.442760 1.295372 1.296558 2.123899 1.604979 1.581090 1.373922 1.736505 1.445858 1.337257 1.397538 1.949007 1.653811 1.458989 1.515844 1.918310 1.556692 2.111790 1.980894 2.166395 1.590435 2.211805 1.973448 1.504195 2.429730 2.265491 2.117984 1.506478 2.486004 1.483598 2.181804 1.880733 2.561199 1.558963 2.013965 2.400924 2.342407 2.373877 3.324294 2.824874 2.353947 2.927866 2.297493 2.544152 2.172241 2.410231 2.566304 2.474689 2.779495 2.467956 2.932266 2.709870 2.861297 2.557442 2.883115 2.907377 2.671358 2.810228 2.865148 2.900709 3.065488 2.751550 2.889295 2.493467 2.895965 2.845636 2.944720 2.811277 2.625405 2.866438 2.711076 2.818526 2.835265 2.794555 2.751563 2.719221 3.071036 3.572594 3.325549 5.378303 13.838819 13.882076 13.873757 29.834573 57.408782 57.409380 57.390512 57.408898 57.407057 57.407715 57.405640 57.392661 57.396571 57.398566 57.398413 57.382485 57.385346 80.070207 105.841461 495.379119 1.024873127770D+03 PT751.900S Tue Jun 6 16:01:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N C C C C C C C C C C C C C H H H H H H H H H H H 0.255667 -0.238607 -0.519271 0.664309 0.586191 -0.373979 -0.359516 -0.461804 -0.459404 -0.429115 0.374376 -0.288909 -0.386037 -0.219564 -0.254932 -0.561788 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0.22709 0.51549 0.26382 0.51527 0.24190 0.51439 0.24859 0.51577 0.25707 0.51537 0.25430 0.51159 0.26971 0.51290 0.24246 0.51159 0.26972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N C C C C C C C C C C C C C H H H H H H H H H H H 0.205007 -0.264461 -0.511619 0.614285 0.565600 -0.318513 -0.320099 -0.424676 -0.441808 -0.418174 0.335267 -0.276424 -0.354644 -0.214177 -0.259775 -0.536799 0.297630 0.219999 0.263314 0.220695 0.242833 0.237025 0.227161 0.230322 0.218701 0.244634 0.218697 0.00000 -4.53769096e-01 -1.40438599e+00 1.68926381e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1534 -3.5696 0.0043 3.7513 -78.6255 -90.2797 -108.1349 5.1104 0.0045 0.0081 13.7212 2.0670 -15.7882 5.1104 0.0045 0.0081 -72.2504 -51.5280 0.0836 16.1197 -36.5562 0.2282 -10.4918 -9.9081 0.0159 0.0383 -4548.4301 -891.0848 -127.6986 92.2483 0.2024 -39.6874 0.2735 -0.1296 0.2045 -1034.5726 -1036.2662 -204.8058 0.0351 0.0475 -14.1840 0 -1029.0960248 8.912E-9 3.359E-4 10.2013728,1.536767,-11.7381397,3.7994429,0.0033425,0.0060214 C01 [X(C13H11N1O1S1)] -0.4537691 -1.404386 0.0016893 @ -0.000037999 0.000114392 -0.000016530 -0.000103138 0.001203322 -0.000002131 0.000089600 0.000146647 -0.000020394 0.000366855 0.000091801 0.000008762 -0.000717311 0.000312350 0.000006291 -0.000348524 -0.000345586 0.000008170 0.000511264 -0.000680128 0.000007597 -0.000160158 -0.000112518 0.000001773 -0.000007931 0.000279054 0.000000934 0.000425528 0.000030547 0.000001473 0.001017889 -0.000873573 -0.000002016 0.000069771 0.000259159 0.000002596 -0.000220145 0.000311192 -0.000000180 -0.000182833 -0.000047059 0.000000696 -0.000109012 -0.000005269 -0.000003094 -0.001171535 -0.001324974 0.000002962 0.000001801 0.000073691 0.000000802 -0.000013639 0.000056354 0.000000959 -0.000094611 -0.000109093 0.000001898 0.000035326 0.000051219 0.000001071 0.000275611 -0.000009165 -0.000001811 0.000022898 -0.000097615 0.000002372 -0.000062418 0.000021783 -0.000000989 -0.000062689 -0.000048625 -0.000000564 0.000100485 0.000297165 0.000075047 0.000274903 0.000108533 -0.000000024 0.000100009 0.000296396 -0.000075671 218.21019999999993 AuxInfo=1/0/N:16,14,15,10,12,13,8,9,11,5,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s2s9;s7;s8s11;s10;s12s14;s2;s3;s8;s9;s10;s13;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074491 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.21019999999993 0 1 AuxInfo=1/0/N:16,14,15,10,12,13,8,9,11,5,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s2s9;s7;s8s11;s10;s12s14;s2;s3;s8;s9;s10;s13;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3940.inp" -scrdir="/scratch/" chk=000074491-Freq.chk nprocshared=8 mem=31GB #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 000074491 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001337 0.000336 0.016382 0.003296 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.001669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.1771406881 190 440 190 60 60 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,10,12,13,8,9,11,5,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s2s9;s7;s8s11;s10;s12s14;s2;s3;s8;s9;s10;s13;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134726 0.000000 3.198646 5.663157 0.000000 2.870302 4.250295 1.412864 0.000000 2.873003 6.619608 1.406560 2.531197 0.000000 1.837866 3.687966 2.487811 1.424044 3.041145 0.000000 1.840646 6.525868 2.481520 3.038151 1.423080 2.849614 0.000000 4.161161 3.760635 2.440986 1.414417 3.782330 2.433739 4.445789 0.000000 2.768538 2.382881 3.762160 2.455415 4.442682 1.403504 4.170692 2.802772 0.000000 4.172914 7.979751 2.436083 3.785642 1.420730 4.454491 2.443256 4.862937 5.852302 0.000000 4.111245 1.404615 4.262093 2.849736 5.261867 2.451170 5.294039 2.436609 1.417811 6.600780 0.000000 2.778749 7.799954 3.757878 4.444784 2.455384 4.176941 1.408833 5.848699 5.419484 2.809275 6.627116 0.000000 4.668890 2.500870 3.749959 2.472842 4.998198 2.833153 5.408923 1.413252 2.447936 6.185608 1.413242 6.811468 0.000000 4.667060 9.053595 3.736596 4.991441 2.465994 5.404970 2.828497 6.176957 6.801795 1.410460 7.714134 2.439003 7.447150 0.000000 4.119278 8.981569 4.258120 5.264383 2.852145 5.299621 2.456623 6.599207 6.626228 2.444799 7.732556 1.415088 7.723629 1.412108 0.000000 6.485281 1.460541 6.530398 5.151634 7.646618 4.894338 7.739103 4.299532 3.717881 8.937179 2.445066 9.066714 2.887734 10.110901 10.175719 0.000000 4.218647 6.178802 1.020002 2.074733 2.069846 3.374046 3.368806 2.575285 4.529619 2.566116 4.781093 4.524857 3.985756 3.972867 4.776815 6.864120 0.000000 5.037853 4.661619 2.652400 2.169347 4.058091 3.428354 4.998243 1.097365 3.900136 4.877355 3.428053 6.355575 2.170272 6.266890 6.906847 4.958136 2.341135 0.000000 2.879115 2.555110 4.661781 3.453234 5.128102 2.179007 4.574066 3.897223 1.094627 6.548135 2.164581 5.656604 3.429401 7.347246 6.972140 4.012158 5.505714 4.994567 0.000000 5.046364 8.307202 2.646506 4.058188 2.174800 5.003355 3.435815 4.875555 6.356076 1.097666 6.904304 3.906936 6.270643 2.177376 3.439281 9.120155 2.329649 4.642313 7.167399 0.000000 5.762299 2.801548 4.610447 3.451998 5.932620 3.926317 6.450781 2.169963 3.450065 7.031276 2.192923 7.858172 1.093410 8.345139 8.714739 2.597387 4.662025 2.483309 4.344809 6.989929 0.000000 2.861745 7.995351 4.644334 5.109943 3.443960 4.554910 2.167311 6.523328 5.629141 3.905462 6.947127 1.096197 7.333569 3.433463 2.178683 9.343227 5.490783 7.148517 5.654096 5.003117 8.411721 0.000000 5.762258 10.070958 4.606206 5.934177 3.452082 6.452551 3.923708 7.033347 7.854285 2.171212 8.712616 3.436904 8.354101 1.095266 2.181387 11.081346 4.659682 6.998495 8.429156 2.499415 9.200652 4.345995 0.000000 4.955636 9.950755 5.352543 6.338906 3.946514 6.290639 3.444052 7.685653 7.577098 3.441768 8.737834 2.178462 8.788102 2.185360 1.094422 11.182845 5.854320 8.000956 7.834383 4.350445 9.790882 2.506188 2.527036 0.000000 6.786356 2.132540 6.524130 5.204108 7.704176 5.126631 7.912253 4.225278 4.088108 8.937672 2.769562 9.263919 2.873005 10.156234 10.309069 1.108616 6.762520 4.750875 4.511889 9.043081 2.388393 9.608219 11.090846 11.336262 0.000000 7.175501 2.048493 7.531828 6.133660 8.587138 5.719925 8.565622 5.367073 4.431236 9.911983 3.326733 9.848068 3.962018 11.040856 11.019103 1.100131 7.917053 6.055180 4.485126 10.146368 3.690757 10.033049 12.036090 11.996100 1.804592 0.000000 6.787217 2.132537 6.524351 5.204364 7.703542 5.126985 7.911587 4.225397 4.088345 8.936409 2.769712 9.262577 2.873126 10.154483 10.307266 1.108616 6.762843 4.750868 4.512125 9.041851 2.388347 9.606876 11.088821 11.334157 1.808158 1.804586 0.000000 C13H11NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.21019999999993 AuxInfo=1/0/N:16,14,15,10,12,13,8,9,11,5,4,7,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SONC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;s3;s3;s1s4;s1s5;s4;s6;s5;s2s9;s7;s8s11;s10;s12s14;s2;s3;s8;s9;s10;s13;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5249769 0.2416544 0.2088834 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= 7503 NPrTT= 38043 LenC2= 6620 LenP2D= 21833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.60D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1028.82767857869 -1028.87167936054 -0.044000781846 -1029.03707403451 -0.165394673971 -1029.04095571788 -0.003881683368 -1029.09426204551 -0.053306327629 -1029.09559134526 -0.001329299756 -1029.09584399220 -0.000252646937 -1029.09588497195 -0.000040979746 -1029.09588792884 -0.000002956899 -1029.09602434245 -0.000136413605 -1029.09602440747 -0.000000065022 -1029.09602448784 -0.000000080366 -1029.09602468314 -0.000000195305 -1029.09602469221 -0.000000009065 -1029.09602469268 -0.000000000477 -1029.09602469276 -0.000000000073 -1029.09602469277 -0.000000000018 -1029.09602469279 -0.000000000012 -1029.09602469 18 1.024873151015e+03 -4.612673265810e+03 1.459526949414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243301. IVT= 129876 IEndB= 129876 NGot= 4160749568 MDV= 3995990108 LenX= 3995990108 LenY= 3995953567 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749104 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.29D-15 1.19D-09 XBig12= 8.55D+02 1.53D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.29D-15 1.19D-09 XBig12= 1.24D+02 1.89D+00. 81 vectors produced by pass 2 Test12= 9.29D-15 1.19D-09 XBig12= 1.44D+00 1.94D-01. 81 vectors produced by pass 3 Test12= 9.29D-15 1.19D-09 XBig12= 1.00D-03 4.35D-03. 69 vectors produced by pass 4 Test12= 9.29D-15 1.19D-09 XBig12= 1.55D-07 5.95D-05. 16 vectors produced by pass 5 Test12= 9.29D-15 1.19D-09 XBig12= 2.00D-11 4.12D-07. 2 vectors produced by pass 6 Test12= 9.29D-15 1.19D-09 XBig12= 2.29D-15 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.936 3.257 163.073 -0.067 -0.016 67.597 575.483 3.984 376.201 -0.163 -0.055 100.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1011.300S Tue Jun 6 16:03:59 2017 -88.09868 -18.79119 -14.03521 -9.96290 -9.96084 -9.95782 -9.95112 -9.94452 -9.93984 -9.91343 -9.90947 -9.90904 -9.90848 -9.90758 -9.90666 -9.90159 -7.70018 -5.72347 -5.71842 -5.70911 -0.96763 -0.88453 -0.78758 -0.77700 -0.73035 -0.69969 -0.68433 -0.66956 -0.63437 -0.62394 -0.57910 -0.56549 -0.54960 -0.50825 -0.49712 -0.48703 -0.46216 -0.43442 -0.42575 -0.41247 -0.41085 -0.39270 -0.39115 -0.38371 -0.37868 -0.36978 -0.36580 -0.34688 -0.33855 -0.32229 -0.31053 -0.30718 -0.29166 -0.28211 -0.28060 -0.25922 -0.23498 -0.21534 -0.19041 -0.14886 -0.04498 -0.03946 -0.03736 -0.00031 0.00305 0.02436 0.04450 0.05789 0.09026 0.09640 0.10260 0.11365 0.11711 0.13237 0.13679 0.14053 0.15500 0.16061 0.16624 0.16735 0.17464 0.19231 0.20746 0.21490 0.22813 0.23100 0.23544 0.24918 0.25408 0.26655 0.27217 0.28516 0.28584 0.29531 0.30169 0.31297 0.32535 0.32876 0.33171 0.33567 0.34128 0.34679 0.34733 0.36704 0.37341 0.37653 0.38143 0.38805 0.39766 0.40317 0.40787 0.41495 0.42107 0.42176 0.43395 0.44004 0.44967 0.46036 0.46664 0.47304 0.47563 0.48923 0.52822 0.53708 0.55749 0.57932 0.58070 0.60033 0.60841 0.61514 0.63068 0.63329 0.66769 0.67794 0.68897 0.71247 0.74880 0.75597 0.78520 0.79802 0.82792 0.83367 0.86379 0.88421 0.91403 0.93951 0.94166 0.94705 0.96250 0.97497 1.01220 1.01893 1.02685 1.04228 1.06135 1.06607 1.08196 1.10306 1.13413 1.15040 1.17507 1.19419 1.21639 1.26538 1.28922 1.33096 1.44566 1.47146 1.48318 1.79227 5.11999 5.16047 5.29727 7.53253 22.26412 22.31349 22.51246 22.54106 22.54769 22.57335 22.58119 22.64395 22.66949 22.67802 22.70542 22.77643 22.78564 31.52864 41.56013 191.80668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O N C C C C C C C C C C C C C H H H H H H H H H H H 0.205020 -0.264462 -0.511605 0.614244 0.565588 -0.318503 -0.320075 -0.424684 -0.441811 -0.418183 0.335296 -0.276431 -0.354656 -0.214179 -0.259769 -0.536803 0.297630 0.219998 0.263314 0.220695 0.242833 0.237029 0.227161 0.230321 0.218701 0.244636 0.218697 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C C C C C C 0.205020 -0.264462 -0.213975 0.614244 0.565588 -0.318503 -0.320075 -0.204687 -0.178498 -0.197488 0.335296 -0.039402 -0.111824 0.012982 -0.029448 0.145231 0.00000 4.71841180e-01 1.39842086e+00 1.11867545e-03 3.14935534e+02 3.25744403e+00 1.63072898e+02 -6.66518740e-02 -1.55616593e-02 6.75970028e+01 -28.4698 -3.5511 -2.8226 -0.0022 -0.0019 0.0016 8.5375 72.7478 96.8756 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.4553 72.7458 96.8722 148.0649 162.1417 181.9065 235.8607 248.0076 251.8005 277.9328 360.6581 363.4150 421.6428 435.4904 440.1017 443.9393 472.1354 505.9537 542.6789 553.1334 573.9483 634.6680 660.0326 674.6793 708.7709 716.3419 746.5942 765.6749 788.1620 842.0801 845.6434 870.7724 884.8524 900.9698 922.1014 961.8234 1007.9166 1025.6003 1041.9433 1053.4805 1115.5271 1124.9920 1142.6048 1168.7186 1171.4907 1207.7014 1242.2765 1245.3165 1280.0485 1300.3968 1359.0020 1386.9313 1408.7151 1427.0930 1439.8104 1465.5674 1475.0278 1486.7858 1498.6107 1505.7428 1589.6249 1590.6627 1600.0558 1626.1568 2950.3955 3033.7966 3111.4363 3116.8872 3121.2271 3130.7009 3145.4593 3156.1465 3168.3538 3169.0285 3559.7939 7.3095 3.3293 3.8187 4.5762 4.9121 4.3837 1.2693 3.3611 3.8363 7.3506 4.3715 5.4868 13.1248 3.0808 3.0576 10.1143 4.9776 1.4468 2.8300 5.5232 3.4285 5.8934 6.8480 7.1810 3.2493 3.0924 1.3616 6.1980 1.4942 1.4426 5.9938 1.5224 5.9328 1.3768 1.3804 1.3123 6.9462 4.4752 2.4759 2.8663 1.2598 1.6128 1.3950 1.2419 1.0781 2.3674 1.6443 2.7254 1.4024 2.1894 3.5187 7.4212 3.5179 2.6383 1.2252 1.0498 1.0964 2.6933 2.6265 2.5503 4.2506 6.5208 6.1558 7.0963 1.0337 1.1034 1.0885 1.0894 1.0984 1.0880 1.0924 1.0919 1.0936 1.1003 1.0759 0.0035 0.0104 0.0211 0.0591 0.0761 0.0855 0.0416 0.1218 0.1433 0.3345 0.3350 0.4269 1.3748 0.3442 0.3489 1.1744 0.6537 0.2182 0.4910 0.9956 0.6654 1.3987 1.7577 1.9259 0.9617 0.9349 0.4472 2.1409 0.5469 0.6027 2.5254 0.6801 2.7368 0.6585 0.6915 0.7153 4.1577 2.7734 1.5837 1.8742 0.9237 1.2026 1.0730 0.9995 0.8717 2.0344 1.4951 2.4902 1.3538 2.1814 3.8288 8.4108 4.1132 3.1657 1.4965 1.3286 1.4054 3.5078 3.4754 3.4068 6.3284 9.7209 9.2854 11.0562 5.3018 5.9836 6.2085 6.2357 6.3049 6.2829 6.3681 6.4086 6.4680 6.5104 8.0325 0.0638 5.0152 1.4200 1.3013 0.4804 0.3029 0.5176 3.3438 1.6293 0.3364 6.3314 5.6448 0.1485 1.0699 20.9603 1.3490 0.3681 55.5481 8.4121 15.7108 3.0896 3.2854 6.3701 4.6682 3.7050 4.6522 104.0347 17.6891 66.3447 2.4914 11.4739 25.6533 0.1445 2.1410 3.4691 0.0998 130.3293 39.0157 2.4629 5.6526 0.1829 22.0113 9.0509 2.7155 1.9718 187.8968 3.3556 34.8847 27.3525 2.7081 90.1733 13.4946 25.4417 26.1862 17.5142 13.3936 151.1947 226.2949 282.9696 284.9537 22.6677 8.1813 9.2098 52.1586 91.9126 53.9245 12.5520 25.0943 21.1476 0.9019 19.2413 0.5230 17.2638 24.3766 17.5313 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.18 0.00 0.00 0.26 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.29 0.00 0.00 -0.18 0.00 0.00 0.34 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.05 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