Gaussian 09 GINC-KIMIK2021 CBGUSER 000065272 EM64L-G09RevD.01 29-May-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 142.11269999999996 0 1 AuxInfo=1/0/N:7,6,9,8,5,2,4,3,1/CRV:3.3,4.3,7.1,8.1/rA:14SOO1O1NCCC3C3HHHHH/rB:;;;;s5;s1s6;s1s3s5;s2s4s6;s6;s7;s7;s5;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12588.inp" -scrdir="/scratch/" chk=000065272.chk nprocshared=4 mem=7GB #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 000065272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 14 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 14 8 9 6 8 13 7 9 10 11 12 1.8206 1.7602 1.3554 0.981 1.2216 1.222 1.4419 1.3774 1.0155 1.5167 1.4982 1.0952 1.0936 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 6 8 5 5 5 7 7 9 1 1 1 6 6 11 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 14 8 13 13 7 9 10 9 10 10 6 11 12 11 12 12 3 5 5 4 6 6 93.5357 111.9354 117.2865 121.4213 121.069 108.3491 106.1159 107.7734 112.6734 112.1441 109.4833 104.5108 111.1174 107.7366 113.6301 110.6022 109.0398 123.4079 109.1311 127.4605 124.2705 110.6784 125.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 14 14 8 8 8 13 13 13 6 6 13 13 5 5 5 9 9 9 10 10 10 5 5 7 7 10 10 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 11 12 3 5 4 6 7 9 10 7 9 10 1 3 1 3 1 11 12 1 11 12 1 11 12 2 4 2 4 2 4 -22.1865 -145.1296 95.4844 -168.5776 11.2005 0.0162 179.9042 -21.9157 99.3207 -143.473 163.4584 -75.3051 41.9012 4.5203 -175.713 179.1662 -1.0671 27.3719 148.6672 -88.3163 -89.7255 31.5698 154.5862 146.2004 -92.5043 30.5122 147.3599 -32.7531 -94.2264 85.6606 31.3031 -148.8099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2240 LenP2D= 8097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.00D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00575 0.01432 0.01503 0.02301 0.03896 0.04507 0.05018 0.05240 0.05546 0.06431 0.06558 0.10227 0.10687 0.14437 0.14603 0.16529 0.16951 0.19656 0.21137 0.23708 0.24985 0.26088 0.27869 0.28983 0.33497 0.34248 0.34354 0.34542 0.39203 0.45100 0.48307 0.51318 0.51632 0.92526 0.94721 RFO step: Lambda=-3.88531353D-07. 1 2 3 0.00168846 0.00000169 0.00000000 0.00000157 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.57250 3.57398 2.64012 1.88097 2.35062 2.35271 2.76025 2.63289 1.93176 2.93053 2.92216 2.09221 2.07346 2.07899 1.57227 1.92010 2.06785 2.10630 2.04712 1.86173 1.93730 1.93176 1.98306 1.89791 1.85269 1.84129 1.91692 1.89051 1.94752 1.93087 1.93372 2.17815 1.89107 2.21396 2.15483 1.92777 2.19910 -0.43769 -2.53882 1.63030 -2.96618 0.17203 -0.01092 -3.09698 -0.52447 1.64428 -2.58630 2.99778 -1.11666 0.93595 0.17943 -2.96563 2.95324 -0.19182 0.59412 2.67506 -1.44669 -1.54619 0.53475 2.69618 2.67804 -1.52420 0.63723 -2.96187 0.23699 -0.86376 2.33510 1.22113 -1.86319 0.00013 -0.00012 0.00002 -0.00005 -0.00012 -0.00005 -0.00018 0.00009 0.00001 0.00002 -0.00011 0.00002 -0.00003 -0.00004 0.00000 -0.00004 0.00004 0.00001 -0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00002 -0.00005 0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00008 0.00002 0.00003 0.00005 0.00002 0.00003 0.00005 -0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00003 0.00005 -0.00007 0.00001 0.00038 0.00040 0.00025 0.00004 0.00003 0.00000 -0.00041 -0.00005 0.00004 0.00044 -0.00006 -0.00004 -0.00003 -0.00003 0.00000 -0.00017 0.00026 0.00006 -0.00037 0.00010 0.00018 0.00026 -0.00035 -0.00041 0.00022 -0.00004 -0.00022 -0.00001 0.00003 0.00011 0.00012 0.00011 -0.00006 -0.00006 -0.00011 -0.00020 0.00028 0.00049 0.00060 0.00059 0.00011 -0.00035 -0.00069 -0.00024 0.00007 -0.00019 0.00037 0.00030 0.00004 0.00059 0.00024 -0.00022 0.00011 -0.00036 -0.00041 -0.00069 -0.00043 -0.00049 -0.00076 -0.00050 -0.00027 -0.00054 -0.00028 -0.00161 -0.00114 -0.00160 -0.00112 -0.00217 -0.00169 0.00052 -0.00105 -0.00023 -0.00009 0.00000 0.00006 -0.00025 0.00021 0.00000 -0.00009 -0.00025 0.00009 -0.00004 -0.00012 0.00015 -0.00021 0.00026 0.00009 -0.00020 0.00031 -0.00010 0.00018 0.00026 -0.00053 -0.00014 0.00002 0.00012 -0.00009 -0.00037 -0.00013 0.00044 0.00006 0.00017 -0.00023 0.00013 0.00023 -0.00041 0.00052 0.00089 0.00033 -0.00046 0.00048 0.00102 0.00194 0.00188 0.00235 0.00223 0.00147 0.00194 0.00182 -0.00150 -0.00054 -0.00104 -0.00008 -0.00140 -0.00144 -0.00123 -0.00166 -0.00170 -0.00150 -0.00129 -0.00133 -0.00112 -0.00033 0.00060 0.00019 0.00112 -0.00041 0.00052 0.00089 -0.00065 0.00002 -0.00005 0.00002 0.00006 -0.00066 0.00017 0.00004 0.00036 -0.00031 0.00005 -0.00007 -0.00014 0.00015 -0.00038 0.00052 0.00015 -0.00057 0.00041 0.00009 0.00045 -0.00010 -0.00094 0.00008 -0.00002 -0.00010 -0.00011 -0.00034 -0.00002 0.00056 0.00018 0.00011 -0.00029 0.00002 0.00003 -0.00013 0.00101 0.00149 0.00092 -0.00035 0.00013 0.00033 0.00170 0.00195 0.00216 0.00259 0.00177 0.00198 0.00241 -0.00126 -0.00076 -0.00093 -0.00044 -0.00181 -0.00213 -0.00166 -0.00215 -0.00247 -0.00200 -0.00156 -0.00187 -0.00141 -0.00194 -0.00054 -0.00141 0.00000 -0.00258 -0.00117 3.57339 3.57334 2.64015 1.88092 2.35064 2.35277 2.75959 2.63306 1.93180 2.93088 2.92186 2.09226 2.07339 2.07885 1.57242 1.91972 2.06837 2.10645 2.04655 1.86214 1.93738 1.93220 1.98296 1.89697 1.85276 1.84127 1.91682 1.89041 1.94717 1.93084 1.93429 2.17833 1.89118 2.21367 2.15485 1.92780 2.19897 -0.43667 -2.53733 1.63122 -2.96653 0.17217 -0.01059 -3.09528 -0.52251 1.64644 -2.58371 2.99955 -1.11468 0.93836 0.17817 -2.96640 2.95231 -0.19226 0.59231 2.67294 -1.44835 -1.54834 0.53228 2.69418 2.67649 -1.52607 0.63583 -2.96382 0.23645 -0.86518 2.33509 1.21856 -1.86436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000048 0.006132 0.001688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.568869e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 14 8 9 6 8 13 7 9 10 11 12 1.8905 1.8913 1.3971 0.9954 1.2439 1.245 1.4607 1.3933 1.0222 1.5508 1.5463 1.1071 1.0972 1.1002 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 9 6 6 8 5 5 5 7 7 9 1 1 1 6 6 11 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 14 8 13 13 7 9 10 9 10 10 6 11 12 11 12 12 3 5 5 4 6 6 90.0842 110.0135 118.4792 120.6819 117.2914 106.6693 110.9989 110.6815 113.6209 108.7421 106.1512 105.498 109.8315 108.3184 111.5846 110.6305 110.7942 124.7989 108.3502 126.8505 123.4624 110.4531 125.9991 -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 = 0.0|-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 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 8 8 8 7 7 14 14 8 8 8 13 13 13 6 6 13 13 5 5 5 9 9 9 10 10 10 5 5 7 7 10 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 11 12 3 5 4 6 7 9 10 7 9 10 1 3 1 3 1 11 12 1 11 12 1 11 12 2 4 2 4 2 -25.0776 -145.4637 93.4091 -169.9495 9.8569 -0.6257 -177.4438 -30.0497 94.2101 -148.1841 171.7601 -63.98 53.6257 10.2804 -169.9183 169.2084 -10.9903 34.0406 153.2698 -82.8893 -88.5903 30.639 154.4799 153.4406 -87.3301 36.5108 -169.7028 13.5785 -49.49 133.7912 69.9657 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.11269999999996 AuxInfo=1/0/N:7,6,9,8,5,2,4,3,1/CRV:3.3,4.3,7.1,8.1/rA:14SOO1O1NCCC3C3HHHHH/rB:;;;;s5;s1s6;s1s3s5;s2s4s6;s6;s7;s7;s5;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.504357 0.000000 2.637927 5.576923 0.000000 3.515550 2.279387 4.068450 0.000000 2.566101 3.483649 2.331645 2.711069 0.000000 2.645531 2.348566 3.577356 2.416716 1.441934 0.000000 1.820583 3.223264 3.801606 3.240631 2.399311 1.516748 0.000000 1.760215 4.486727 1.221628 3.231384 1.377426 2.407809 2.609242 0.000000 3.390986 1.355403 4.269729 1.221969 2.350105 1.498174 2.509370 3.215167 0.000000 3.577525 2.433522 4.323336 3.227120 2.059792 1.095198 2.179971 3.230353 2.130375 0.000000 2.438227 3.046230 4.709987 3.352692 3.320026 2.196830 1.093555 3.530571 2.639842 2.780023 0.000000 2.393160 3.950607 4.205099 4.261101 2.896703 2.160421 1.094708 3.105381 3.415796 2.376165 1.781940 0.000000 3.543582 3.809146 2.646430 3.094189 1.015464 2.153376 3.348413 2.090969 2.808627 2.410237 4.240818 3.749930 0.000000 5.170747 0.981015 6.183130 2.412031 4.227054 3.226504 4.053525 5.160057 1.947546 3.390690 3.753011 4.857613 4.485536 0.000000 2.6337379 1.0646298 0.9281023 -10.05549 -10.02293 -9.98966 -9.95811 -7.70451 -5.72719 -5.72227 -5.71342 -1.06280 -0.98673 -0.97609 -0.90197 -0.76695 -0.72819 -0.63309 -0.58949 -0.56115 -0.50989 -0.47770 -0.44616 -0.43435 -0.42063 -0.40482 -0.39343 -0.38069 -0.36671 -0.35763 -0.31353 -0.30610 -0.26045 -0.24107 -0.22610 -0.21621 -0.07128 -0.01956 -0.00257 0.02027 0.03463 0.06198 0.09136 0.10426 0.11438 0.15409 0.16620 0.17374 0.19626 0.21431 0.22763 0.26246 0.27530 0.29250 0.29807 0.31363 0.33037 0.35511 0.36302 0.36896 0.40108 0.42077 0.46429 0.48499 0.52552 0.52965 0.55354 0.57937 0.59212 0.60116 0.63091 0.65793 0.69048 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74105 1.22734 0.97747 1.00806 1.08917 0.81742 1.79767 1.79745 1.80231 0.21064 0.21026 0.20972 0.69650 0.69640 0.75681 0.52742 0.48315 0.65029 1.13229 0.85943 0.95253 0.86461 1.01394 1.23348 1.23078 0.19563 0.45940 0.45235 1.13248 0.85922 0.97631 0.82903 1.09082 1.14550 1.16263 0.25826 0.32275 0.38670 1.13251 0.85916 0.97956 0.83430 1.29894 1.04280 1.04897 0.43330 0.28342 0.26754 1.15908 0.83126 0.82250 0.65306 0.98156 1.06113 1.09952 0.10815 0.28042 0.32224 1.17424 0.81411 0.73720 0.55135 0.84247 0.86053 0.94533 0.04719 0.02383 0.20048 1.17421 0.81419 0.71834 0.78769 0.88054 0.90568 0.91514 0.18882 0.13575 0.22754 1.17443 0.81423 0.79450 0.32844 0.86478 0.86747 0.82380 0.09479 0.15772 0.19130 1.17457 0.81393 0.81344 0.17065 0.83465 0.81615 0.82603 0.06969 0.14773 0.13679 0.51411 0.19361 0.50977 0.20139 0.51275 0.18127 0.48867 0.16996 0.47601 0.13602 -5.4578 -2.0553 -2.7882 6.4642 -63.4115 -58.1156 -58.1429 -3.8670 -2.7474 -3.2543 -3.5215 1.7745 1.7471 -3.8670 -2.7474 -3.2543 -95.6250 22.0695 -25.1632 -14.9429 11.7922 6.4264 -7.7573 11.0998 -12.8565 3.9722 -934.7956 -373.7220 -216.6070 -45.9973 -69.7229 38.0693 15.2774 -23.4813 15.9492 -248.8318 -203.0170 -95.3242 9.0677 -10.7523 19.3690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.11269999999996 AuxInfo=1/0/N:7,6,9,8,5,2,4,3,1/CRV:3.3,4.3,7.1,8.1/rA:14SOO1O1NCCC3C3HHHHH/rB:;;;;s5;s1s6;s1s3s5;s2s4s6;s6;s7;s7;s5;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.120004 0.000000 2.794521 5.576182 0.000000 4.161582 2.328099 4.367387 0.000000 2.679038 3.691734 2.359494 2.837690 0.000000 2.746916 2.419276 3.632795 2.490854 1.460661 0.000000 1.890484 2.893070 3.898779 3.663481 2.416177 1.550768 0.000000 1.891270 4.445707 1.243893 3.581601 1.393267 2.452662 2.676068 0.000000 3.515307 1.397094 4.369230 1.244999 2.478610 1.546343 2.591862 3.319850 0.000000 3.694715 2.716259 4.440096 3.074226 2.121694 1.107149 2.175774 3.325506 2.137624 0.000000 2.487020 2.439042 4.815893 3.835526 3.343975 2.204700 1.097228 3.604286 2.680729 2.716125 0.000000 2.468124 3.744953 4.285741 4.587072 2.866816 2.194873 1.100155 3.148950 3.499070 2.384766 1.808684 0.000000 3.645588 4.180111 2.615776 2.869600 1.022241 2.168485 3.384659 2.071776 2.859522 2.529468 4.262080 3.778571 0.000000 4.875087 0.995365 6.203716 2.426456 4.437212 3.297130 3.837641 5.154461 1.973443 3.595937 3.325472 4.729064 4.808570 0.000000 2.2756854 1.0703297 0.8590205 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2231 LenP2D= 8004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.45D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 105 105 105 105 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -833.070123258985 -832.765109750358 0.305013508626 -833.239233879200 -0.474124128841 -833.285465359605 -0.046231480405 -833.318030708905 -0.032565349300 -833.319716650802 -0.001685941897 -833.320027919293 -0.000311268491 -833.320072038422 -0.000044119129 -833.320081072763 -0.000009034341 -833.320122229480 -0.000041156718 -833.320121667047 0.000000562434 -833.320122435104 -0.000000768057 -833.320122460657 -0.000000025554 -833.320122494192 -0.000000033534 -833.320122495296 -0.000000001105 -833.320122495328 -0.000000000032 -833.320122495328 0.000000000000 -833.320122495328 0.000000000000 -833.320122495 18 8.312566295812e+02 -3.055892205856e+03 8.469810876115e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18314828. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14726360e+00 -8.08607386e-01 -1.09695299e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 8 7 6 6 6 6 1 1 1 1 1 0.015867148 -0.033974122 0.044951994 -0.024447567 -0.013903564 -0.013750067 0.035023732 0.028001966 -0.001123195 0.005414855 0.027392107 0.028081897 0.011478450 -0.002394549 -0.013291285 -0.006161993 0.014134853 -0.022649714 -0.004213961 -0.017237703 -0.006913171 -0.012854140 0.009757307 -0.015033623 -0.001968530 -0.011226123 -0.003901970 -0.007387457 -0.006701575 -0.001463095 -0.003311132 0.000400334 0.002029807 -0.001476224 -0.003459173 -0.003806493 0.002148344 0.003692753 -0.000423025 -0.008111525 0.005517489 0.007291938 0.044951994 0.015705282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -833.338855729514 -833.339171565525 -0.000315836011 -833.339168193145 0.000003372380 -833.339173706335 -0.000005513190 -833.339174777488 -0.000001071152 -833.339131920711 0.000042856776 -833.339132106163 -0.000000185452 -833.339132038834 0.000000067329 -833.339132119699 -0.000000080865 -833.339132123468 -0.000000003768 -833.339132123672 -0.000000000205 -833.339132123691 -0.000000000018 -833.339132123699 -0.000000000008 -833.339132123699 0.000000000000 -833.339132124 14 8.304174449393e+02 -3.022630145569e+03 8.308506310090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18313601. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -88.104266 -18.841257 -18.798109 -18.765681 -14.055067 -10.066494 -10.036479 -10.002346 -9.959237 -7.705302 -5.727938 -5.724238 -5.714625 -1.047885 -0.980415 -0.969380 -0.892816 -0.751385 -0.710816 -0.617920 -0.584709 -0.554363 -0.495040 -0.485831 -0.445308 -0.424110 -0.416306 -0.397256 -0.385522 -0.378710 -0.371645 -0.360531 -0.316312 -0.306181 -0.265795 -0.249039 -0.232846 -0.220863 -0.082389 -0.037118 -0.028352 0.004554 0.015050 0.056999 0.089337 0.093389 0.102699 0.122612 0.160596 0.163503 0.189336 0.210502 0.226379 0.252164 0.264552 0.268392 0.285905 0.312633 0.319358 0.333304 0.347193 0.375122 0.392575 0.400829 0.452935 0.465083 0.508294 0.531056 0.551292 0.569659 0.585562 0.597034 0.627561 0.644682 0.696222 0.701809 0.718683 0.745340 0.761031 0.794054 0.807855 0.858272 0.873769 0.881776 0.890592 0.939322 1.025155 1.068946 1.124706 1.162114 1.209570 1.355463 1.539984 1.603926 1.656497 5.110967 5.126544 5.187087 7.352799 22.315128 22.393933 22.517846 22.581511 31.426686 41.418141 41.494763 41.511117 191.591947 121.096096 29.116181 29.117003 29.117209 22.046046 15.957475 15.958360 15.958485 15.956553 18.392564 17.454365 17.459017 17.472956 2.513131 2.537241 2.851854 2.017282 1.751981 1.943193 1.892420 1.729499 1.768006 1.561874 1.449758 2.265192 1.852824 1.735545 1.499319 1.491080 1.644769 2.263234 2.162391 1.938471 2.393953 2.431317 2.129175 2.351938 1.930964 2.301221 2.241955 2.067935 2.279751 1.701826 1.575480 1.790392 1.487183 1.451689 2.427091 1.649000 1.492290 1.508275 1.702312 1.605131 1.520163 1.687562 1.680141 1.993455 1.524757 2.115578 1.729635 2.116931 1.778156 1.756981 2.022670 2.860680 3.207389 3.382510 2.335128 2.868198 2.523006 2.553756 2.350528 2.682380 2.401738 2.406678 2.530028 2.573065 2.697216 2.797031 2.782116 2.827683 2.825984 2.935017 2.890099 2.768097 3.202597 2.761732 2.825999 2.703450 2.661967 3.090397 3.487439 4.840336 5.095926 5.183922 13.845282 13.883346 13.870583 29.715933 57.407786 57.397692 57.403685 57.380415 80.074738 105.855022 105.843666 105.846083 495.148145 8.304174449393D+02 PT557.700S 2017-05-29T23:20:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N C C C C H H H H H 0.300858 -0.394444 -0.163687 -0.180504 -0.318925 -0.196738 -0.747891 -0.111459 0.196362 0.292278 0.288848 0.305974 0.341362 0.387967 0.00000 -10.06649 -10.03648 -10.00235 -9.95924 -7.70530 -5.72794 -5.72424 -5.71463 -1.04788 -0.98042 -0.96938 -0.89282 -0.75138 -0.71082 -0.61792 -0.58471 -0.55436 -0.49504 -0.48583 -0.44531 -0.42411 -0.41631 -0.39726 -0.38552 -0.37871 -0.37165 -0.36053 -0.31631 -0.30618 -0.26580 -0.24904 -0.23285 -0.22086 -0.08239 -0.03712 -0.02835 0.00455 0.01505 0.05700 0.08934 0.09339 0.10270 0.12261 0.16060 0.16350 0.18934 0.21050 0.22638 0.25216 0.26455 0.26839 0.28590 0.31263 0.31936 0.33330 0.34719 0.37512 0.39257 0.40083 0.45293 0.46508 0.50829 0.53106 0.55129 0.56966 0.58556 0.59703 0.62756 0.64468 0.69622 0.70181 0.71868 0.74534 0.76103 0.79405 0.80786 0.85827 0.87377 0.88178 0.89059 0.93932 1.02515 1.06895 1.12471 1.16211 1.20957 1.35546 1.53998 1.60393 1.65650 5.11097 5.12654 5.18709 7.35280 22.31513 22.39393 22.51785 22.58151 31.42669 41.41814 41.49476 41.51112 191.59195 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 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 -88.10427 -18.84126 -18.79811 -18.76568 -14.05507 -10.06649 -10.03648 -10.00235 -9.95924 -7.70530 -5.72794 -5.72424 -5.71463 -1.04788 -0.98042 -0.96938 -0.89282 -0.75138 -0.71082 -0.61792 -0.58471 -0.55436 -0.49504 -0.48583 -0.44531 -0.42411 -0.41631 -0.39726 -0.38552 -0.37871 -0.37165 -0.36053 -0.31631 -0.30618 -0.26580 -0.24904 -0.23285 -0.22086 -0.08239 -0.03712 -0.02835 0.00455 0.01505 0.05700 0.08934 0.09339 0.10270 0.12261 0.16060 0.16350 0.18934 0.21050 0.22638 0.25216 0.26455 0.26839 0.28590 0.31263 0.31936 0.33330 0.34719 0.37512 0.39257 0.40083 0.45293 0.46508 0.50829 0.53106 0.55129 0.56966 0.58556 0.59703 0.62756 0.64468 0.69622 0.70181 0.71868 0.74534 0.76103 0.79405 0.80786 0.85827 0.87377 0.88178 0.89059 0.93932 1.02515 1.06895 1.12471 1.16211 1.20957 1.35546 1.53998 1.60393 1.65650 5.11097 5.12654 5.18709 7.35280 22.31513 22.39393 22.51785 22.58151 31.42669 41.41814 41.49476 41.51112 191.59195 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 -0.00019 -0.00174 -0.00006 0.00021 0.00244 -0.00029 0.00377 0.01407 0.01918 0.00997 -0.01066 0.01421 0.00005 -0.00281 0.00105 -0.00196 0.00758 0.00174 -0.00294 0.00325 -0.00007 -0.00260 0.01146 0.00188 0.00018 -0.00033 0.00067 0.00040 -0.00057 -0.00154 -0.00175 -0.01210 -0.00590 0.00503 0.00368 0.00237 -0.00234 0.00112 0.00047 0.00086 0.00156 0.00020 0.00298 0.00033 0.00091 0.00239 0.00116 -0.00128 0.00361 0.00486 -0.00153 -0.00809 0.00004 0.00009 -0.00612 -0.00745 -0.01044 -0.00019 0.00375 -0.00004 -0.00111 0.00160 -0.00237 0.00083 0.00041 0.01285 -0.01204 0.00520 -0.00020 -0.00678 0.00192 0.00395 -0.00556 0.00329 0.00976 -0.00619 0.00336 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-0.51829 1.16189 -0.30870 0.39966 0.05861 -0.13539 -0.65933 -0.42365 0.28704 0.40873 0.33502 -0.06760 0.01539 0.07446 -0.11821 0.29653 0.22182 -0.36638 0.37355 0.23756 0.29201 -0.48570 0.29163 -0.06250 -0.20989 0.03749 -0.29862 0.02596 -0.10597 0.13286 0.06400 -0.07805 -0.01874 -0.21426 -0.25352 -0.33936 0.71822 0.92504 0.80548 0.60844 0.08624 -1.17048 -0.47784 -0.29144 -0.84329 -0.14358 -0.16978 0.26557 -0.23134 -0.54893 -0.30767 0.20446 -0.06079 0.32029 0.00402 -0.00160 -0.01194 -0.00822 -0.02278 -0.01942 -0.07181 0.04303 -0.00720 -0.00981 0.00078 0.00225 -0.00206 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 O 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74110 1.22726 0.97863 1.00768 1.09030 0.85372 1.79748 1.79721 1.79939 0.21109 0.21100 0.21084 0.68636 0.68310 0.71003 0.57569 0.57572 0.65001 1.13236 0.85940 0.95335 0.88610 1.04232 1.19540 1.21040 0.26524 0.42278 0.44915 1.13255 0.85914 0.98130 0.84207 1.07209 1.12847 1.17177 0.26078 0.32963 0.39206 1.13257 0.85912 0.98167 0.84699 1.24939 1.05347 1.06609 0.43331 0.21152 0.37159 1.15915 0.83123 0.82583 0.67487 0.96920 1.05636 1.08912 0.11952 0.27886 0.30367 1.17434 0.81413 0.73406 0.57882 0.81130 0.85696 0.93490 0.02561 0.02586 0.19207 1.17431 0.81422 0.71677 0.80520 0.88247 0.88399 0.88276 0.20244 0.13749 0.20495 1.17460 0.81424 0.78657 0.39073 0.84205 0.83095 0.79676 0.09148 0.15776 0.17235 1.17471 0.81398 0.81378 0.22538 0.81384 0.84972 0.75263 0.10891 0.08422 0.15929 0.50823 0.20952 0.50562 0.19457 0.51008 0.19649 0.48536 0.16965 0.46919 0.13819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N C C C C H H H H H 0.193379 -0.416483 -0.169863 -0.205725 -0.307821 -0.148056 -0.704599 -0.057493 0.203548 0.282256 0.299810 0.293433 0.344990 0.392624 0.00000 -1.99051531e+00 -7.95418164e-01 -9.46775717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0594 -2.0218 -2.4065 5.9562 -63.6881 -62.3752 -55.7978 -0.9823 -3.6599 -1.1338 -3.0678 -1.7548 4.8226 -0.9823 -3.6599 -1.1338 -90.3880 18.9732 -22.5788 -4.6645 7.5237 4.3314 -13.1778 14.7242 -13.6538 -0.2191 -955.8325 -466.4817 -215.7408 -19.3625 -81.4361 61.2319 36.0744 -26.5643 39.1448 -279.3810 -185.9522 -106.0459 14.7900 -13.4618 17.0300 0 -833.3391321 3.415E-9 1.024E-4 -2.2808026,-1.3046756,3.5854782,-0.7302973,-2.7210297,-0.8429158 C01 [X(C4H5N1O3S1)] -1.9905153 -0.7954182 -0.9467757 @ 0.000117486 0.000149122 0.000001441 -0.000070869 -0.000002349 0.000006867 -0.000107472 -0.000062530 -0.000013195 -0.000011692 -0.000033657 -0.000062273 -0.000286065 -0.000089560 -0.000015012 0.000080332 0.000273649 -0.000017204 -0.000151952 -0.000221879 -0.000083182 0.000202790 -0.000089535 0.000089426 0.000165220 -0.000016266 0.000115110 0.000006476 -0.000094133 -0.000010695 -0.000007830 0.000074485 -0.000011964 0.000008608 0.000060093 0.000007762 0.000022916 0.000045472 0.000056677 0.000032052 0.000007088 -0.000063759 142.11269999999996 AuxInfo=1/0/N:7,6,9,8,5,2,4,3,1/CRV:3.3,4.3,7.1,8.1/rA:14SOO1O1NCCC3C3HHHHH/rB:;;;;s5;s1s6;s1s3s5;s2s4s6;s6;s7;s7;s5;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000065272 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.11269999999996 0 1 AuxInfo=1/0/N:7,6,9,8,5,2,4,3,1/CRV:3.3,4.3,7.1,8.1/rA:14SOO1O1NCCC3C3HHHHH/rB:;;;;s5;s1s6;s1s3s5;s2s4s6;s6;s7;s7;s5;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18102.inp" -scrdir="/scratch/" chk=000065272-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 000065272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 14 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 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 (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| 0.000325 0.000095 0.008465 0.003197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.0229455516 108 248 108 38 38 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.11269999999996 AuxInfo=1/0/N:7,6,9,8,5,2,4,3,1/CRV:3.3,4.3,7.1,8.1/rA:14SOO1O1NCCC3C3HHHHH/rB:;;;;s5;s1s6;s1s3s5;s2s4s6;s6;s7;s7;s5;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.120004 0.000000 2.794521 5.576182 0.000000 4.161582 2.328100 4.367387 0.000000 2.679038 3.691735 2.359494 2.837691 0.000000 2.746915 2.419277 3.632795 2.490855 1.460662 0.000000 1.890483 2.893070 3.898779 3.663481 2.416177 1.550768 0.000000 1.891270 4.445707 1.243893 3.581601 1.393266 2.452661 2.676068 0.000000 3.515307 1.397094 4.369230 1.245000 2.478610 1.546343 2.591862 3.319850 0.000000 3.694715 2.716260 4.440096 3.074227 2.121694 1.107149 2.175774 3.325505 2.137624 0.000000 2.487020 2.439042 4.815894 3.835527 3.343975 2.204700 1.097228 3.604286 2.680729 2.716125 0.000000 2.468124 3.744953 4.285741 4.587072 2.866816 2.194872 1.100155 3.148950 3.499069 2.384766 1.808684 0.000000 3.645587 4.180111 2.615776 2.869600 1.022241 2.168485 3.384659 2.071776 2.859522 2.529468 4.262080 3.778571 0.000000 4.875086 0.995364 6.203716 2.426456 4.437212 3.297130 3.837641 5.154460 1.973442 3.595937 3.325472 4.729063 4.808570 0.000000 C4H5NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.11269999999996 AuxInfo=1/0/N:7,6,9,8,5,2,4,3,1/CRV:3.3,4.3,7.1,8.1/rA:14SOO1O1NCCC3C3HHHHH/rB:;;;;s5;s1s6;s1s3s5;s2s4s6;s6;s7;s7;s5;s2;/rC:;;;;;;;;;;;;;; 2.2756854 1.0703298 0.8590206 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= 2346 NPrTT= 11831 LenC2= 2231 LenP2D= 8004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 4.45D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 106 106 106 106 106 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -833.088478089551 -832.631187233356 0.457290856195 -833.058768432122 -0.427581198766 -833.321493632377 -0.262725200255 -833.326640509924 -0.005146877548 -833.336639015501 -0.009998505577 -833.338745646072 -0.002106630570 -833.339047379357 -0.000301733286 -833.339073177288 -0.000025797931 -833.339074460862 -0.000001283574 -833.339169193917 -0.000094733055 -833.339169253687 -0.000000059770 -833.339169269191 -0.000000015504 -833.339169340570 -0.000000071379 -833.339169355717 -0.000000015146 -833.339169355844 -0.000000000127 -833.339169355868 -0.000000000024 -833.339169355878 -0.000000000010 -833.339169355867 0.000000000010 -833.339169356 19 8.304172087527e+02 -3.022629645022e+03 8.308503213619e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18313777. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18302380. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.91D-15 2.22D-09 XBig12= 1.32D+02 5.20D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.91D-15 2.22D-09 XBig12= 6.35D+01 2.55D+00. 42 vectors produced by pass 2 Test12= 5.91D-15 2.22D-09 XBig12= 4.23D-01 7.64D-02. 42 vectors produced by pass 3 Test12= 5.91D-15 2.22D-09 XBig12= 4.79D-04 2.54D-03. 36 vectors produced by pass 4 Test12= 5.91D-15 2.22D-09 XBig12= 1.01D-07 3.97D-05. 9 vectors produced by pass 5 Test12= 5.91D-15 2.22D-09 XBig12= 9.01D-12 4.08D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 2.22D-09 XBig12= 2.07D-15 6.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 215 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.124 -9.537 78.200 -7.510 -0.546 54.327 141.087 -35.917 170.697 -27.080 1.757 99.321 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285.300S 2017-05-29T23:22:22.000+02:00 -88.10429 -18.84125 -18.79810 -18.76569 -14.05508 -10.06649 -10.03649 -10.00235 -9.95924 -7.70532 -5.72796 -5.72426 -5.71465 -1.04788 -0.98042 -0.96937 -0.89282 -0.75139 -0.71082 -0.61792 -0.58471 -0.55437 -0.49504 -0.48583 -0.44530 -0.42411 -0.41631 -0.39725 -0.38552 -0.37871 -0.37165 -0.36053 -0.31632 -0.30617 -0.26579 -0.24905 -0.23285 -0.22088 -0.08238 -0.03712 -0.02836 0.00455 0.01505 0.05699 0.08934 0.09338 0.10269 0.12261 0.16060 0.16350 0.18933 0.21049 0.22637 0.25216 0.26451 0.26837 0.28589 0.31262 0.31936 0.33329 0.34719 0.37511 0.39256 0.40081 0.45294 0.46507 0.50828 0.53104 0.55128 0.56966 0.58557 0.59704 0.62757 0.64469 0.69620 0.70180 0.71866 0.74534 0.76102 0.79405 0.80786 0.85827 0.87378 0.88178 0.89057 0.93932 1.02516 1.06894 1.12470 1.16212 1.20956 1.35547 1.53998 1.60392 1.65648 5.11097 5.12651 5.18708 7.35278 22.31513 22.39393 22.51785 22.58151 31.42667 41.41815 41.49477 41.51111 191.59192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N C C C C H H H H H 0.193385 -0.416482 -0.169863 -0.205732 -0.307782 -0.148318 -0.704444 -0.057504 0.203633 0.282268 0.299804 0.293422 0.345000 0.392612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O O N C C C C 0.193385 -0.023870 -0.169863 -0.205732 0.037218 0.133951 -0.111219 -0.057504 0.203633 0.00000 -1.93637012e+00 7.56697409e-01 1.08095384e+00 8.11240233e+01 -9.53655677e+00 7.82001188e+01 -7.50995208e+00 -5.45956325e-01 5.43271266e+01 -0.0019 0.0005 0.0020 8.6608 11.1343 19.1788 47.3446 76.8948 107.6727 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 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 47.2641 76.8894 107.6656 250.8672 321.3897 358.6752 421.8968 448.8282 500.4276 555.7366 566.7030 594.7479 638.8435 651.9289 666.7870 747.4793 832.1895 946.2204 969.0381 1044.9544 1078.4024 1145.1399 1210.7722 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