Gaussian 09 GINC-KIMIK2033 CBGUSER 000199103 EM64L-G09RevD.01 2-Nov-2017 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 200.17349999999993 0 1 AuxInfo=1/0/N:8,9,11,12,13,14,6,10,7,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:20SO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s5;s8s10;s9s10;s1s7;s1s4;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23657.inp" -scrdir="/scratch/" chk=000199103.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 13 14 5 5 7 14 10 7 8 9 13 11 15 12 16 11 12 17 18 19 20 1.7279 1.7718 1.2209 1.2203 1.4201 1.3093 1.479 1.4712 1.4077 1.4072 1.3732 1.3935 1.0903 1.3932 1.0946 1.4033 1.4037 1.0958 1.096 1.0776 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 2 2 3 7 7 8 4 4 6 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 1 1 7 1 1 4 1 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 14 14 3 10 10 8 9 9 6 13 13 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 7 19 19 4 20 20 90.5375 112.0828 124.7338 117.5832 117.683 119.8435 120.2201 119.9361 118.4142 114.6992 126.8861 120.1857 120.2467 119.5639 120.2232 119.6912 120.0829 119.3599 119.4461 121.1938 119.2412 120.9714 119.7873 119.2166 120.9495 119.8339 109.9499 121.8986 128.1482 112.729 121.7123 125.5586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 14 14 7 7 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 15 15 6 6 16 16 5 5 12 12 5 5 11 11 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 14 14 7 7 14 14 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 7 19 4 20 6 13 1 20 11 12 11 12 4 13 4 13 11 15 11 15 12 16 12 16 1 19 1 19 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 18 -0.0567 179.3275 -0.1867 179.8711 179.802 -0.4265 0.3689 -179.6915 -0.0004 -179.8152 -179.9183 0.2669 -151.4283 28.8312 28.785 -150.9555 -179.2435 1.457 0.5437 -178.7558 179.2413 -1.3536 -0.5452 178.8599 0.2753 -179.06 -179.9759 0.6888 -0.079 -179.9819 179.2253 -0.6776 0.0817 -179.9628 -179.321 0.6345 179.7966 -0.2993 -0.3919 179.5121 -179.7981 0.2459 0.3906 -179.5654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25962 LenC2= 4491 LenP2D= 15442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.70D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00647 0.01622 0.01751 0.01761 0.01925 0.01982 0.02056 0.02062 0.02086 0.02102 0.02124 0.02125 0.02128 0.03753 0.05550 0.09730 0.12987 0.15995 0.16000 0.16002 0.16041 0.16072 0.19823 0.22010 0.23265 0.24097 0.24525 0.24944 0.24999 0.25002 0.25365 0.26694 0.29428 0.31614 0.31903 0.34140 0.34185 0.34292 0.34815 0.35509 0.36157 0.36923 0.41194 0.41724 0.44285 0.44774 0.45672 0.46355 0.47140 0.49376 0.61212 0.78211 0.95117 RFO step: Lambda=-3.91836692D-07. 1 2 0.00115251 0.00000080 0.00000158 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.37020 3.46332 2.44321 2.44189 2.67680 2.48136 2.79663 2.78940 2.69106 2.69072 2.63532 2.65345 2.06856 2.65537 2.06595 2.67121 2.66941 2.06552 2.06553 2.05487 2.05828 1.51586 1.96328 2.16335 2.05948 2.06035 2.12730 2.08051 2.07538 2.07722 1.98919 2.21678 2.10955 2.10066 2.07298 2.10928 2.06584 2.10806 2.07738 2.08172 2.12409 2.07409 2.12618 2.08292 2.07398 2.12473 2.08448 1.95512 2.07953 2.24854 2.00133 2.09099 2.19086 -0.00025 3.14158 0.00064 3.14132 -3.14075 0.00065 -0.00085 -3.14147 -0.00034 3.14136 -3.14142 0.00028 -3.13857 0.00324 0.00263 -3.13875 3.14122 -0.00032 0.00002 -3.14153 -3.14127 0.00033 -0.00006 3.14154 -0.00015 3.14118 3.14123 -0.00062 -0.00009 -3.14136 3.14145 0.00018 0.00018 -3.14145 -3.14143 0.00013 -3.14127 0.00000 0.00021 3.14149 3.14123 -0.00033 -0.00025 3.14137 0.00013 -0.00011 0.00024 0.00024 -0.00014 -0.00003 0.00003 0.00002 -0.00007 0.00000 -0.00007 0.00002 0.00001 0.00005 0.00001 -0.00003 -0.00006 -0.00003 -0.00002 -0.00004 -0.00002 -0.00008 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 0.00005 -0.00007 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00005 -0.00004 0.00008 -0.00004 0.00003 0.00001 -0.00007 0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00010 -0.00002 -0.00008 0.00001 0.00000 -0.00003 0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00021 -0.00005 0.00012 0.00012 -0.00002 0.00003 0.00013 0.00012 0.00006 0.00001 0.00001 0.00001 -0.00004 0.00007 -0.00001 -0.00008 -0.00011 -0.00004 -0.00003 -0.00007 0.00001 -0.00006 0.00008 -0.00005 0.00003 0.00002 0.00023 -0.00015 -0.00008 0.00002 -0.00010 0.00008 0.00007 0.00002 -0.00009 0.00006 -0.00008 0.00002 -0.00010 -0.00008 0.00018 -0.00012 0.00008 0.00004 -0.00012 0.00009 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00006 0.00005 0.00004 -0.00035 0.00032 -0.00028 -0.00052 0.00056 -0.00016 0.00004 0.00002 0.00010 0.00008 -0.00135 -0.00108 -0.00125 -0.00098 0.00010 0.00015 0.00001 0.00005 -0.00012 -0.00012 -0.00003 -0.00002 0.00024 0.00026 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00006 0.00001 0.00004 0.00001 0.00004 -0.00006 -0.00001 -0.00005 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00032 -0.00032 0.00019 0.00019 -0.00024 -0.00005 0.00017 -0.00010 -0.00022 0.00001 -0.00014 0.00007 0.00010 0.00007 0.00004 0.00002 -0.00004 -0.00005 -0.00005 0.00000 -0.00004 -0.00012 -0.00035 0.00004 -0.00002 -0.00002 -0.00033 0.00009 0.00024 0.00010 0.00034 -0.00044 -0.00012 -0.00016 0.00028 -0.00006 -0.00005 0.00011 -0.00016 -0.00012 0.00027 -0.00012 0.00008 0.00004 -0.00022 0.00015 0.00008 -0.00021 0.00005 0.00016 0.00035 0.00003 -0.00038 0.00027 0.00011 -0.00034 -0.00016 -0.00049 -0.00011 0.00032 0.00012 0.00032 0.00022 -0.00007 -0.00017 -0.00089 -0.00133 -0.00062 -0.00106 0.00026 0.00019 -0.00001 -0.00008 -0.00019 -0.00022 0.00007 0.00004 -0.00016 0.00002 0.00026 0.00044 0.00005 -0.00018 0.00012 -0.00011 -0.00018 -0.00011 -0.00014 -0.00008 -0.00026 -0.00004 -0.00016 0.00006 0.00032 0.00026 0.00022 0.00016 0.00053 -0.00037 0.00031 0.00031 -0.00026 -0.00002 0.00029 0.00002 -0.00016 0.00001 -0.00013 0.00008 0.00007 0.00014 0.00003 -0.00007 -0.00014 -0.00009 -0.00008 -0.00006 -0.00003 -0.00017 -0.00027 0.00000 0.00000 0.00000 -0.00010 -0.00005 0.00016 0.00012 0.00025 -0.00037 -0.00005 -0.00015 0.00019 0.00001 -0.00014 0.00013 -0.00025 -0.00020 0.00045 -0.00023 0.00016 0.00008 -0.00034 0.00023 0.00011 -0.00017 0.00003 0.00014 0.00036 0.00008 -0.00044 0.00032 0.00014 -0.00070 0.00016 -0.00078 -0.00063 0.00088 -0.00004 0.00036 0.00024 0.00003 -0.00009 -0.00224 -0.00241 -0.00187 -0.00204 0.00037 0.00034 0.00000 -0.00003 -0.00031 -0.00034 0.00005 0.00001 0.00008 0.00027 0.00024 0.00044 0.00008 -0.00020 0.00010 -0.00017 -0.00017 -0.00007 -0.00013 -0.00003 -0.00032 -0.00005 -0.00020 0.00006 0.00036 0.00027 0.00025 0.00015 3.37072 3.46295 2.44352 2.44220 2.67654 2.48134 2.79692 2.78942 2.69090 2.69073 2.63519 2.65353 2.06862 2.65551 2.06598 2.67114 2.66927 2.06544 2.06545 2.05481 2.05826 1.51569 1.96301 2.16335 2.05949 2.06034 2.12719 2.08045 2.07554 2.07734 1.98944 2.21641 2.10950 2.10051 2.07317 2.10929 2.06571 2.10819 2.07712 2.08152 2.12454 2.07385 2.12633 2.08300 2.07364 2.12496 2.08459 1.95495 2.07956 2.24868 2.00169 2.09107 2.19042 0.00007 -3.14146 -0.00006 3.14148 -3.14153 0.00002 0.00003 -3.14150 0.00002 -3.14158 -3.14139 0.00019 -3.14081 0.00083 0.00076 -3.14079 3.14159 0.00002 0.00002 -3.14155 -3.14158 -0.00001 -0.00002 3.14156 -0.00007 3.14146 3.14148 -0.00018 -0.00002 -3.14156 3.14156 0.00001 0.00001 -3.14152 -3.14156 0.00009 -3.14159 -0.00005 0.00001 3.14155 -3.14159 -0.00006 0.00000 3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000051 0.005536 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.814497e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 4 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 13 14 5 5 7 14 10 7 8 9 13 11 15 12 16 11 12 17 18 19 20 1.7834 1.8327 1.2929 1.2922 1.4165 1.3131 1.4799 1.4761 1.424 1.4239 1.3946 1.4041 1.0946 1.4052 1.0933 1.4135 1.4126 1.093 1.093 1.0874 1.0892 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 13 7 2 2 3 7 7 8 4 4 6 6 6 11 6 6 12 5 5 11 8 8 10 9 9 10 1 1 7 1 1 4 1 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 14 14 3 10 10 8 9 9 6 13 13 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 7 19 19 4 20 20 86.8525 112.4875 123.9511 117.9997 118.0492 121.8851 119.2042 118.9107 119.0161 113.9719 127.012 120.8682 120.3589 118.7728 120.8531 118.364 120.7829 119.0249 119.2737 121.7014 118.8364 121.821 119.3427 118.8302 121.7378 119.432 112.02 119.1483 128.8318 114.668 119.8049 125.527 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 14 14 13 13 14 14 7 7 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 15 15 6 6 16 16 5 5 12 12 5 5 11 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 13 13 14 14 7 7 14 14 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 7 19 4 20 6 13 1 20 11 12 11 12 4 13 4 13 11 15 11 15 12 16 12 16 1 19 1 19 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 -0.0142 -180.0009 0.0368 179.9843 -179.9518 0.0373 -0.0487 -179.9927 -0.0194 -180.0133 -179.9899 0.0161 -179.8269 0.1855 0.1506 -179.8369 179.9787 -0.0185 0.0011 -179.9961 -179.9818 0.0189 -0.0035 179.9972 -0.0086 179.9765 179.9795 -0.0354 -0.0052 -179.9867 179.992 0.0105 0.0101 -179.992 -179.9906 0.0073 -179.9817 0.0003 0.0121 179.9941 -180.0208 -0.0187 -0.0145 -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 0 200.17349999999993 AuxInfo=1/0/N:8,9,11,12,13,14,6,10,7,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:20SO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s5;s8s10;s9s10;s1s7;s1s4;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.796799 0.000000 8.929419 2.162752 0.000000 2.577956 7.340127 7.014802 0.000000 8.232723 1.220889 1.220317 6.540257 0.000000 3.992960 4.950324 4.952421 2.483826 4.265723 0.000000 2.547684 6.393024 6.396956 1.420143 5.736787 1.471151 0.000000 4.709908 4.128090 4.725372 3.719875 3.763743 1.407664 2.491363 0.000000 4.978252 4.724590 4.131424 2.920378 3.764329 1.407216 2.495702 2.436973 0.000000 6.759276 2.313040 2.313773 5.094727 1.478985 2.786745 4.257834 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-0.40692 -0.58603 0.26706 -0.79627 -4.26866 0.66466 0.32677 0.43599 1.62472 0.11749 -0.12005 0.00815 0.01186 0.03243 0.23790 -0.24545 -0.04053 0.04515 -0.02531 0.00811 0.04815 0.03067 0.05505 -0.01346 -0.01269 0.00268 0.12577 0.00316 -0.00008 -0.05006 -0.00003 -0.00001 0.00000 -0.00001 -0.00029 -0.00022 -0.00011 -0.00007 -0.00005 -0.00020 -0.00010 -0.00012 -0.00012 -0.00012 -0.00039 -0.00022 -0.00008 -0.00001 0.00020 -0.00003 0.02970 -0.00623 -0.00426 -0.02556 0.00622 -0.05553 0.05319 0.06161 0.05072 0.13519 0.07182 0.00027 0.00121 0.06797 -0.06905 -0.12437 -0.00954 -0.11135 -0.11353 0.05712 -0.05239 -0.04850 -0.02458 -0.01400 0.00228 0.00838 0.00748 -0.00154 0.01025 -0.01135 0.07239 0.00419 -0.00123 -0.00423 -0.00054 0.00581 0.00300 -0.02771 0.01862 0.10557 0.04611 0.05837 0.02447 -0.06802 -0.04683 -0.03062 -0.00640 -0.02616 -0.00913 0.03417 -0.00969 0.01397 -0.00203 -0.01155 -0.04142 0.12612 0.07757 0.03983 0.06797 -0.03928 0.12163 0.02299 0.02069 -0.03998 0.00953 0.01281 0.04016 0.00709 0.03961 0.02307 0.00919 -0.03616 0.03912 -0.10640 0.05230 -0.00419 0.03534 0.02569 -0.00852 0.02006 -0.02197 -0.04317 -0.02648 -0.01078 -0.01877 0.03573 0.00503 -0.01794 -0.02615 -0.05302 -0.05434 0.00685 0.04747 0.01168 -0.00639 -0.01074 -0.02711 0.01443 -0.00921 -0.01902 0.21040 -0.10812 0.07644 -0.04142 0.00547 -0.06884 0.04692 0.07537 0.04127 -0.11136 -0.15284 -0.75520 0.91390 0.86156 0.14834 -0.23806 0.07746 0.08158 0.30232 0.01737 -0.01049 0.00859 0.00101 0.01062 0.02831 0.03599 0.01621 0.01933 0.00588 0.00000 -0.00115 -0.00168 -0.00167 0.00151 0.00132 0.00059 0.01335 0.00070 0.00055 0.00666 0.00002 0.00005 0.00001 0.00005 0.00153 -0.00089 0.00085 0.00104 0.00052 0.00150 0.00086 0.00097 0.00083 0.00090 0.00005 0.00355 -0.00051 0.00008 -0.00205 0.00069 0.00659 -0.01156 0.00888 -0.00509 0.00120 -0.00738 0.00506 0.00721 -0.00287 0.02948 0.03153 -0.02053 0.00102 -0.00943 -0.04296 -0.08040 -0.00179 -0.07338 -0.06162 0.03868 -0.02855 -0.07841 -0.02920 -0.00964 0.01101 0.01200 0.01382 -0.00352 0.01338 -0.02282 0.12302 0.00555 -0.00479 -0.01002 -0.00611 0.01305 0.01752 -0.00566 0.04315 0.46654 0.15377 0.31228 0.15512 -0.34794 -0.33779 -0.32611 -0.10140 -0.28445 -0.22872 0.18992 -0.11015 0.25026 -0.10859 0.21875 -0.12352 1.64091 1.12901 0.44593 1.50912 -0.07336 1.75984 0.36141 0.54585 -0.33272 0.28689 0.29831 0.98983 -0.29076 0.15844 0.13431 0.30015 -0.63033 0.46019 -0.47552 0.11457 0.07506 0.10758 0.27558 -0.00351 -0.33492 -0.22591 0.00835 -0.38830 -0.03919 -0.44075 0.43737 0.12358 0.02928 -0.25179 -0.56438 -1.29609 0.81964 0.71110 0.88306 0.00545 -0.37328 0.03748 0.10842 -0.12336 0.81795 -0.19851 0.43001 -0.85257 -1.04515 -0.06009 0.02825 -0.73991 -0.70019 -0.23185 0.36267 0.70330 2.07173 -2.50143 -2.36940 -0.27477 0.49942 -0.28233 -0.19757 -1.36503 0.06497 0.01807 -0.06097 -0.01123 0.06614 -0.35682 -0.02480 -0.10315 0.02052 0.01560 -0.00554 0.02634 0.02149 0.01187 -0.00035 -0.01495 -0.00174 -0.08155 -0.00471 -0.00577 -0.00463 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74105 1.22734 0.97764 1.00766 1.09723 0.82709 1.79800 1.79540 1.80351 0.20982 0.21025 0.20967 0.70815 0.67370 0.76916 0.42492 0.41778 0.76107 1.13260 0.85894 0.98177 0.90683 1.27796 1.02698 1.04559 0.37461 0.23104 0.35194 1.13260 0.85893 0.98202 0.90687 1.29024 1.01519 1.04480 0.38098 0.22319 0.35096 1.15979 0.83029 0.89071 0.74590 0.97158 1.06336 0.88185 -0.05477 0.26013 0.27413 1.15949 0.83052 0.90128 0.55847 1.03420 0.96726 0.98266 0.19001 0.04946 0.28791 1.17436 0.81383 0.76230 0.42986 0.90816 0.93491 0.76738 -0.11489 -0.28508 0.18999 1.17437 0.81394 0.76774 0.34563 0.92264 0.84318 0.82712 -0.16829 0.03180 0.19541 1.17434 0.81399 0.75058 0.56175 0.92829 0.93214 0.77237 0.06845 0.12839 0.23181 1.17436 0.81398 0.75283 0.56452 0.92986 0.94038 0.75562 0.06497 0.13648 0.21811 1.17437 0.81397 0.76879 0.35334 0.78108 0.95785 0.84909 -0.03751 -0.22021 0.21240 1.17436 0.81402 0.75378 0.55680 0.93956 0.93780 0.74852 0.10529 0.12903 0.21279 1.17436 0.81401 0.75390 0.56327 0.93916 0.94001 0.74568 0.09510 0.12730 0.21506 1.17428 0.81408 0.74616 0.71302 0.84396 0.96557 0.85379 0.08003 0.24326 0.28495 1.17445 0.81411 0.78178 0.59547 0.91273 0.87212 0.81598 0.10520 0.17690 0.24771 0.51735 0.23608 0.51010 0.21288 0.50658 0.21002 0.50631 0.20890 0.50821 0.19429 0.50687 0.20863 -5.8861 1.2515 -0.4890 6.0375 -100.2203 -81.4172 -88.6765 0.1946 0.1254 -0.0785 -10.1156 8.6874 1.4282 0.1946 0.1254 -0.0785 -73.3625 -7.2979 6.9280 20.1677 -23.4577 8.7905 43.3977 -4.6794 -1.3540 2.4038 -5246.2897 -531.6861 -127.5843 215.8863 -81.2763 55.3865 5.9444 -29.9059 3.6945 -929.6110 -843.4751 -121.1536 -31.1647 -2.2745 21.2280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:8,9,11,12,13,14,6,10,7,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:20SO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s5;s8s10;s9s10;s1s7;s1s4;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.972578 0.000000 9.117845 2.281975 0.000000 2.663033 7.444029 7.042080 0.000000 8.367324 1.292889 1.292194 6.558694 0.000000 4.090640 5.033078 5.036486 2.492727 4.296495 0.000000 2.643931 6.484895 6.476759 1.416500 5.772303 1.476088 0.000000 4.822788 4.177819 4.803866 3.806773 3.776297 1.424050 2.535232 0.000000 5.098342 4.803998 4.184172 2.857910 3.778582 1.423866 2.501443 2.452721 0.000000 6.891645 2.378700 2.378734 5.115243 1.479911 2.816588 4.292410 2.425764 2.425738 0.000000 6.217250 2.774324 3.652267 4.952482 2.493632 2.459952 3.820404 1.404145 2.833131 1.413545 0.000000 6.435580 3.653741 2.779788 4.262717 2.495997 2.460488 3.798735 2.833224 1.405160 1.412593 2.468217 0.000000 1.783433 7.242296 7.572782 2.357200 6.720912 2.569425 1.394550 3.069282 3.822931 5.265209 4.472275 5.023574 0.000000 1.832710 8.657774 8.348178 1.313077 7.826299 3.634827 2.270123 4.805348 4.165296 6.366356 6.066085 5.570421 2.486068 0.000000 4.544485 4.822065 5.766027 4.178491 4.647769 2.191310 2.774233 1.094634 3.450505 3.414211 2.156271 3.927810 2.770591 4.943716 0.000000 5.013541 5.782113 4.857549 2.453433 4.670084 2.168327 2.683390 3.435643 1.093256 3.426176 3.926157 2.177634 4.077843 3.734586 4.345539 0.000000 6.940399 2.426610 3.972058 5.940733 2.688942 3.460804 4.719223 2.187419 3.925776 2.169576 1.093028 3.447671 5.160103 6.988194 2.507540 5.018930 0.000000 7.280044 3.978031 2.436927 4.911353 2.694750 3.460760 4.687322 3.925908 2.187474 2.169690 3.448464 1.093031 5.983580 6.220318 5.020383 2.539661 4.332868 0.000000 2.500438 7.067856 7.725734 3.408527 6.737188 2.983447 2.242518 2.961352 4.377806 5.353762 4.319281 5.396747 1.087390 3.552639 2.292102 4.841162 4.798933 6.433869 0.000000 2.555303 9.582396 9.099345 2.138378 8.681610 4.606571 3.317842 5.844080 4.935757 7.248533 7.061699 6.326591 3.551238 1.089196 6.027036 4.314061 8.015943 6.852624 4.598417 0.000000 2.4668556 0.2431666 0.2213477 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= 154 154 154 154 154 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25962 LenC2= 4473 LenP2D= 15362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.35D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1003.26120859894 -1003.16572765315 0.095480945796 -1003.53107261963 -0.365344966485 -1003.56941242479 -0.038339805159 -1003.60839319503 -0.038980770239 -1003.61155947052 -0.003166275489 -1003.61665293393 -0.005093463415 -1003.61717746092 -0.000524526983 -1003.61718583102 -0.000008370103 -1003.61719076245 -0.000004931431 -1003.61725713761 -0.000066375158 -1003.61725716887 -0.000000031262 -1003.61725720200 -0.000000033131 -1003.61725726053 -0.000000058531 -1003.61725733840 -0.000000077866 -1003.61725734137 -0.000000002973 -1003.61725734147 -0.000000000095 -1003.61725734149 -0.000000000025 -1003.61725734150 -0.000000000013 -1003.61725734 19 1.000769591527e+03 -4.119392336414e+03 1.234870556474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31575157e+00 4.92374939e-01 -1.92374627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.046287816 0.019905957 -0.007203959 0.044123483 0.084632084 0.014100935 0.041186228 -0.086289288 -0.014162325 0.017730878 -0.005359781 -0.000109795 -0.070123004 0.001629504 0.000224273 -0.012653332 0.003218298 -0.000458915 0.011334065 -0.022719331 0.007568874 -0.000322127 0.004738289 -0.000994414 -0.004645702 -0.009463084 0.000222851 -0.008811478 -0.000143477 0.000028589 0.010074008 0.010859950 0.001179480 0.009752091 -0.009935138 -0.001356636 0.009354074 0.005026558 0.000459448 0.003453620 -0.004269274 0.001304042 -0.001438510 0.002239186 0.001174196 -0.000957763 0.001661931 0.000304640 0.000339426 -0.001984176 -0.000118487 0.000169511 0.002077468 0.000182219 0.000106428 0.005562644 -0.002947378 -0.002384080 -0.001388318 0.000602362 0.086289288 0.021686927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.63597606503 -1003.63609852898 -0.000122463949 -1003.63609748855 0.000001040431 -1003.63609929616 -0.000001807608 -1003.63621196374 -0.000112667578 -1003.63621076964 0.000001194100 -1003.63621215198 -0.000001382347 -1003.63621213283 0.000000019156 -1003.63621220157 -0.000000068738 -1003.63621220585 -0.000000004288 -1003.63621220595 -0.000000000098 -1003.63621220599 -0.000000000037 -1003.63621220598 0.000000000005 -1003.63621221 13 9.998881619771e+02 -4.091331226763e+03 1.221456680023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 939524096 MDV= 856473147 LenX= 856473147 LenY= 856447106 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= 12880 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 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 -88.154275 -18.798851 -18.798720 -14.209793 -14.040462 -9.989024 -9.978613 -9.978553 -9.966291 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0.02520 0.75138 0.57675 0.32811 -0.25949 1.20326 -0.04883 -0.11586 -0.43083 0.94395 -0.19425 -0.21792 -0.13180 1.34709 2.17806 1.29615 -2.68003 0.95808 0.21260 -1.19175 -0.48447 -0.87371 0.31029 -0.03379 -0.05338 0.00012 0.08317 -0.35548 -0.02051 -0.10953 0.02769 -0.01578 0.00023 0.02159 0.01757 0.01612 0.00278 -0.02100 -0.00369 -0.07968 -0.00690 0.00457 -0.00391 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74109 1.22727 0.97851 1.00715 1.10021 0.84710 1.79636 1.79342 1.80488 0.21031 0.21076 0.20984 0.68347 0.64445 0.78083 0.43696 0.39841 0.82886 1.13276 0.85883 0.99100 0.93034 1.25730 0.98733 1.04135 0.39245 0.24735 0.37341 1.13276 0.85883 0.99125 0.93059 1.28001 0.96523 1.04033 0.40366 0.23442 0.37225 1.15979 0.83027 0.89187 0.74238 0.97254 1.08505 0.85896 -0.05428 0.24895 0.28192 1.15967 0.83047 0.89483 0.64542 1.00586 0.94109 0.96133 0.17694 0.04519 0.31432 1.17439 0.81384 0.76048 0.45959 0.90052 0.93262 0.75963 -0.10793 -0.29704 0.20899 1.17439 0.81397 0.76769 0.34772 0.91822 0.83925 0.82342 -0.19212 -0.00234 0.22309 1.17436 0.81401 0.74939 0.57273 0.92156 0.93273 0.76482 0.05498 0.10871 0.24090 1.17438 0.81400 0.75291 0.57444 0.92725 0.94257 0.74366 0.05616 0.13325 0.22527 1.17440 0.81400 0.76898 0.36119 0.77139 0.95853 0.84260 -0.06982 -0.22962 0.22482 1.17438 0.81402 0.75447 0.56433 0.93523 0.93959 0.74032 0.11183 0.12305 0.21536 1.17438 0.81401 0.75400 0.57549 0.93413 0.94329 0.73665 0.09560 0.12267 0.21641 1.17437 0.81408 0.74216 0.74659 0.81939 0.97261 0.81907 0.08034 0.23136 0.29775 1.17454 0.81408 0.77962 0.61699 0.90146 0.86562 0.79113 0.10167 0.17683 0.25783 0.51635 0.25624 0.50940 0.20245 0.50653 0.20698 0.50647 0.20609 0.50629 0.21824 0.50566 0.21581 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N C C C C C C C C C H H H H H H 0.300105 -0.212117 -0.209328 -0.017445 0.024886 0.394923 0.286724 -0.334199 -0.343888 0.383534 -0.372571 -0.366622 -0.697711 -0.479760 0.227403 0.288149 0.286489 0.287437 0.275462 0.278531 0.00000 -2.58169431e+00 4.98488335e-01 4.58716706e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5620 1.2670 0.0117 6.6832 -101.9081 -80.6868 -89.8292 0.6534 0.0872 0.0205 -11.1001 10.1212 0.9788 0.6534 0.0872 0.0205 -90.2546 -5.2554 2.5787 17.1060 -23.2998 1.3020 45.9995 -6.5554 0.8327 -0.0690 -5437.5642 -567.1872 -95.9122 234.9977 5.5594 65.4598 -0.6430 2.5726 -0.9546 -949.6987 -877.6636 -130.0769 -0.4641 1.0910 28.0676 0 -1003.6362122 5.57E-9 9.085E-5 -8.2526206,7.5248964,0.7277241,0.4858183,0.0648453,0.0152163 C01 [X(C9H6N2O2S1)] -2.5816943 0.4984883 0.0045872 @ -0.000157668 -0.000130405 -0.000032179 0.000120561 0.000206420 0.000024530 0.000106694 -0.000212520 0.000021694 0.000047047 0.000018483 -0.000104310 -0.000197314 0.000010410 -0.000076063 0.000078942 0.000079929 0.000047173 -0.000197605 -0.000112804 0.000006858 -0.000047176 -0.000067281 -0.000030518 -0.000033328 0.000029917 -0.000008181 -0.000198767 -0.000021000 0.000016034 0.000103474 0.000046437 0.000016521 0.000142820 -0.000053341 0.000003626 0.000253975 0.000027864 0.000032919 0.000031805 0.000211873 0.000087317 -0.000026258 0.000001916 0.000011916 -0.000022374 0.000005333 0.000005553 -0.000007618 -0.000027063 -0.000005324 -0.000001672 0.000026432 0.000006504 -0.000028326 -0.000033879 -0.000019044 0.000032785 -0.000006719 -0.000005024 200.17349999999993 AuxInfo=1/0/N:8,9,11,12,13,14,6,10,7,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:20SO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s5;s8s10;s9s10;s1s7;s1s4;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000199103 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.17349999999993 0 1 AuxInfo=1/0/N:8,9,11,12,13,14,6,10,7,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:20SO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s5;s8s10;s9s10;s1s7;s1s4;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26658.inp" -scrdir="/scratch/" chk=000199103-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000199103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000095 0.007141 0.001933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.929224e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.3501800451 160 372 160 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.17349999999993 AuxInfo=1/0/N:8,9,11,12,13,14,6,10,7,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:20SO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s5;s8s10;s9s10;s1s7;s1s4;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 8.972578 0.000000 9.117845 2.281975 0.000000 2.663033 7.444028 7.042080 0.000000 8.367325 1.292889 1.292194 6.558693 0.000000 4.090641 5.033078 5.036485 2.492727 4.296495 0.000000 2.643931 6.484894 6.476758 1.416499 5.772303 1.476088 0.000000 4.822788 4.177819 4.803866 3.806772 3.776297 1.424049 2.535232 0.000000 5.098342 4.803998 4.184172 2.857910 3.778582 1.423866 2.501442 2.452720 0.000000 6.891645 2.378700 2.378734 5.115243 1.479911 2.816587 4.292410 2.425764 2.425738 0.000000 6.217250 2.774324 3.652268 4.952482 2.493632 2.459952 3.820403 1.404145 2.833130 1.413545 0.000000 6.435580 3.653741 2.779788 4.262717 2.495997 2.460488 3.798734 2.833225 1.405160 1.412593 2.468217 0.000000 1.783433 7.242296 7.572782 2.357200 6.720912 2.569424 1.394551 3.069282 3.822931 5.265208 4.472275 5.023574 0.000000 1.832710 8.657774 8.348178 1.313078 7.826299 3.634828 2.270123 4.805348 4.165296 6.366356 6.066084 5.570421 2.486068 0.000000 4.544485 4.822064 5.766027 4.178491 4.647769 2.191309 2.774233 1.094634 3.450505 3.414210 2.156271 3.927810 2.770591 4.943716 0.000000 5.013542 5.782113 4.857549 2.453433 4.670084 2.168328 2.683390 3.435644 1.093256 3.426176 3.926158 2.177634 4.077844 3.734587 4.345539 0.000000 6.940399 2.426610 3.972058 5.940732 2.688942 3.460804 4.719222 2.187419 3.925775 2.169576 1.093028 3.447671 5.160102 6.988194 2.507540 5.018930 0.000000 7.280044 3.978031 2.436927 4.911352 2.694750 3.460760 4.687321 3.925909 2.187474 2.169691 3.448465 1.093031 5.983580 6.220318 5.020383 2.539661 4.332869 0.000000 2.500438 7.067855 7.725734 3.408527 6.737188 2.983447 2.242518 2.961352 4.377806 5.353762 4.319281 5.396747 1.087390 3.552639 2.292102 4.841162 4.798933 6.433869 0.000000 2.555303 9.582396 9.099346 2.138379 8.681610 4.606571 3.317842 5.844081 4.935757 7.248534 7.061699 6.326591 3.551238 1.089197 6.027036 4.314062 8.015944 6.852624 4.598417 0.000000 C9H6N2O2S 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 0 200.17349999999993 AuxInfo=1/0/N:8,9,11,12,13,14,6,10,7,4,5,2,3,1/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:20SO1O1N2NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s5;s8s10;s9s10;s1s7;s1s4;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;; 2.4668557 0.2431666 0.2213477 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= 5050 NPrTT= 25962 LenC2= 4473 LenP2D= 15362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.35D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1003.26389490792 -1003.08234408451 0.181550823409 -1003.52902669900 -0.446682614495 -1003.55652993080 -0.027503231793 -1003.59337003177 -0.036840100971 -1003.60903042704 -0.015660395273 -1003.63216369931 -0.023133272269 -1003.63605193731 -0.003888237999 -1003.63612383557 -0.000071898261 -1003.63614515525 -0.000021319679 -1003.63614693346 -0.000001778212 -1003.63621354526 -0.000066611802 -1003.63621360981 -0.000000064550 -1003.63621350526 0.000000104551 -1003.63621367641 -0.000000171149 -1003.63621380546 -0.000000129046 -1003.63621381015 -0.000000004694 -1003.63621381047 -0.000000000313 -1003.63621381049 -0.000000000023 -1003.63621381048 0.000000000010 -1003.63621381 20 9.998881202711e+02 -4.091331113482e+03 1.221456599356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 939524096 MDV= 856472887 LenX= 856472887 LenY= 856446846 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046391. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.00D-15 1.59D-09 XBig12= 9.94D+02 2.66D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.00D-15 1.59D-09 XBig12= 5.76D+02 6.35D+00. 60 vectors produced by pass 2 Test12= 9.00D-15 1.59D-09 XBig12= 1.81D+00 2.19D-01. 60 vectors produced by pass 3 Test12= 9.00D-15 1.59D-09 XBig12= 2.22D-03 8.36D-03. 58 vectors produced by pass 4 Test12= 9.00D-15 1.59D-09 XBig12= 1.02D-06 1.09D-04. 18 vectors produced by pass 5 Test12= 9.00D-15 1.59D-09 XBig12= 1.25D-10 1.26D-06. 2 vectors produced by pass 6 Test12= 9.00D-15 1.59D-09 XBig12= 1.51D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 318 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.816 -4.423 135.825 -0.012 0.005 49.612 546.686 -37.850 380.561 -0.084 -0.005 72.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.600S Thu Nov 2 21:14:33 2017 -88.15428 -18.79885 -18.79872 -14.20979 -14.04046 -9.98903 -9.97861 -9.97855 -9.96629 -9.95841 -9.94335 -9.94180 -9.94121 -9.93413 -7.75563 -5.77699 -5.77264 -5.76800 -1.10770 -0.95223 -0.92155 -0.82324 -0.76497 -0.76171 -0.71175 -0.70752 -0.64362 -0.59575 -0.56336 -0.55912 -0.53006 -0.50327 -0.48200 -0.46749 -0.45697 -0.44180 -0.42435 -0.41651 -0.40736 -0.40176 -0.39745 -0.38234 -0.35739 -0.35204 -0.33339 -0.29220 -0.28292 -0.26889 -0.25878 -0.25795 -0.25473 -0.23715 -0.23259 -0.14051 -0.09705 -0.06869 -0.06481 -0.03765 0.00515 0.01875 0.05724 0.08204 0.08944 0.09938 0.10642 0.13382 0.13815 0.14588 0.15210 0.17416 0.18041 0.18476 0.20004 0.22414 0.23360 0.23518 0.24217 0.26316 0.26524 0.27761 0.28440 0.29847 0.30749 0.30800 0.31233 0.32682 0.33030 0.34629 0.36094 0.36839 0.37073 0.38680 0.39555 0.39723 0.40417 0.40660 0.43441 0.44225 0.46428 0.47205 0.48030 0.50712 0.53261 0.53410 0.53913 0.54706 0.56120 0.58169 0.59830 0.60252 0.62351 0.63310 0.63789 0.66624 0.67666 0.69736 0.70973 0.73615 0.73760 0.78453 0.81233 0.84392 0.86620 0.88633 0.90093 0.90660 0.93197 0.94876 1.02629 1.04664 1.06068 1.10754 1.15072 1.17389 1.23440 1.26790 1.34638 1.37781 1.41278 1.45201 1.54139 1.74290 5.04823 5.07540 5.16254 7.34143 22.23890 22.43554 22.45869 22.54512 22.55946 22.59828 22.67963 22.69959 22.74912 31.34359 31.49316 41.44967 41.55503 191.58711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O N N C C C C C C C C C H H H H H H 0.300118 -0.212115 -0.209324 -0.017447 0.024883 0.394890 0.286717 -0.334232 -0.343831 0.383531 -0.372487 -0.366695 -0.697714 -0.479775 0.227411 0.288144 0.286485 0.287441 0.275462 0.278538 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 S O O N N C C C C C C C C C 0.300118 -0.212115 -0.209324 -0.017447 0.024883 0.394890 0.286717 -0.106822 -0.055686 0.383531 -0.086003 -0.079255 -0.422251 -0.201236 0.00000 2.59676043e+00 -4.12802971e-01 -9.82051295e-04 2.66815933e+02 -4.42300923e+00 1.35824707e+02 -1.15152591e-02 5.22942792e-03 4.96119366e+01 -5.1163 -4.2291 0.0021 0.0023 0.0026 8.9462 35.7447 55.3861 69.3630 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 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 35.6723 55.3822 69.3412 109.0398 161.2875 235.3850 245.8426 303.3896 410.1506 416.0229 453.9434 463.2376 500.7235 513.4192 573.2430 626.0327 662.8151 667.0716 680.9701 728.4852 737.5534 755.8429 789.1676 812.1109 835.0495 845.0670 866.8168 884.9693 988.9681 1001.2569 1012.3409 1027.6425 1095.7585 1110.5359 1174.5648 1185.2029 1222.1166 1239.0281 1276.8243 1306.3308 1361.2406 1397.9697 1421.5076 1452.8613 1462.3115 1522.6398 1589.3799 1611.9604 3150.3510 3169.6724 3184.1091 3188.5538 3229.4026 3246.2791 6.3623 8.5485 6.2458 8.8478 7.8587 8.4747 11.3147 6.3470 2.8971 6.8496 3.9902 8.8471 3.7151 6.5144 10.5950 7.1586 5.7457 9.1423 3.7994 7.1291 1.6891 2.0759 9.1046 1.4507 5.2798 1.3539 7.0650 1.5778 1.3590 3.5743 1.3525 2.4118 3.1551 1.3330 1.2781 1.4109 4.3692 1.4713 2.9538 1.4894 8.0523 9.5597 3.9264 3.3602 7.0399 4.9499 8.0217 6.1973 1.0897 1.0891 1.0951 1.0969 1.0964 1.0958 0.0048 0.0154 0.0177 0.0620 0.1204 0.2767 0.4029 0.3442 0.2871 0.6985 0.4844 1.1186 0.5488 1.0117 2.0513 1.6530 1.4872 2.3969 1.0380 2.2291 0.5414 0.6987 3.3408 0.5637 2.1692 0.5697 3.1276 0.7280 0.7831 2.1112 0.8166 1.5006 2.2320 0.9686 1.0389 1.1677 3.8448 1.3308 2.8372 1.4975 8.7911 11.0075 4.6745 4.1789 8.8694 6.7615 11.9391 9.4877 6.3719 6.4468 6.5413 6.5707 6.7372 6.8038 0.2302 0.9635 0.1174 0.7430 4.9930 2.2762 0.7518 0.0023 0.0052 1.3805 6.8238 8.7544 0.7905 0.5234 9.9701 0.6555 11.1986 2.3926 8.4687 12.8008 8.8021 5.7246 39.5627 100.5073 45.9121 15.4668 8.2115 41.3905 1.7536 1.9915 0.0024 3.8106 24.1293 15.3431 9.0613 127.7134 426.5024 1.7623 4.0103 0.5314 91.9797 15.3927 38.3142 2.4312 36.4051 10.9008 2.3692 127.9732 8.6118 0.4923 1.2879 1.1317 0.4491 3.5134 16 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 0.26 0.00 0.00 -0.30 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 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