Gaussian 09 GINC-KIMIK2110 CBGUSER 000145746 EM64L-G09RevD.01 21-Jul-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 118.09129999999999 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:14SOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25118.inp" -scrdir="/scratch/" chk=000145746.chk nprocshared=8 mem=21GB #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 000145746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 14 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 5 5 6 6 6 7 7 7 2 3 4 5 6 13 14 7 8 9 10 11 12 1.6359 1.4516 1.4517 1.7147 1.4199 1.0281 1.0281 1.5138 1.0948 1.0949 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 13 2 2 2 7 7 8 6 6 6 10 10 11 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 4 5 5 6 13 14 14 7 8 9 8 9 9 10 11 12 11 12 12 108.5594 107.2957 104.0881 120.0082 108.1323 107.6403 119.7993 116.6012 116.5891 112.4165 109.0059 109.4681 109.4385 110.0254 110.0317 108.8574 110.9409 110.6152 110.6097 108.8381 108.8366 106.887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 4 4 1 1 1 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 13 14 13 14 13 14 7 8 9 10 11 12 10 11 12 10 11 12 -64.9949 66.0835 179.9984 -68.0642 68.6197 176.6274 -46.6887 45.6047 -177.7114 179.9996 -59.6093 59.6187 -179.9921 -59.1055 59.1268 59.9602 -179.1532 -60.9208 -59.9769 60.9097 179.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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= 1830 NPrTT= 8945 LenC2= 1779 LenP2D= 6194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 6.57D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.01101 0.01428 0.02142 0.02352 0.05689 0.05786 0.05812 0.05863 0.09739 0.11361 0.12361 0.13189 0.13405 0.15488 0.15959 0.16000 0.16022 0.16056 0.16637 0.20097 0.22471 0.25187 0.30157 0.31161 0.32489 0.34232 0.34255 0.34297 0.34872 0.35380 0.40462 0.43075 0.44282 0.75043 0.95226 RFO step: Lambda=-9.65198914D-06. 1 2 3 0.00300004 0.00000511 0.00000000 0.00000434 0.00000211 0.00000211 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.51320 3.04687 3.04648 3.31272 2.82191 1.93525 1.93532 2.89135 2.08985 2.08979 2.08888 2.08413 2.08409 1.89908 1.89968 1.71577 2.13199 1.88688 1.88473 1.98217 1.99931 2.00047 2.07420 1.83119 1.90777 1.90743 1.94808 1.94870 1.91827 1.90973 1.93517 1.93491 1.89343 1.89353 1.89611 -1.17026 1.19047 -3.13258 -1.24659 1.23946 3.06454 -0.73259 0.72548 -3.07166 -3.13917 -1.04787 1.05216 -3.14054 -1.05275 1.05488 1.07843 -3.11696 -1.00933 -1.07642 1.01137 3.11900 0.00153 -0.00126 -0.00122 -0.00009 -0.00022 -0.00016 -0.00019 0.00027 0.00025 0.00024 0.00022 0.00006 0.00006 -0.00001 0.00005 -0.00024 0.00019 -0.00007 -0.00003 0.00028 0.00000 0.00002 0.00005 0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00006 -0.00014 0.00000 0.00001 0.00004 0.00003 0.00006 -0.00015 0.00014 0.00003 -0.00009 0.00004 0.00004 0.00017 -0.00014 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00005 -0.00005 -0.00009 -0.00001 0.00005 0.00001 0.00009 0.00484 0.00036 0.00034 -0.00171 -0.00105 0.00042 0.00041 0.00039 0.00014 0.00016 -0.00012 0.00025 0.00025 -0.00051 -0.00118 0.00096 0.00068 0.00008 0.00006 -0.00378 0.00076 0.00141 -0.00203 0.00041 0.00060 0.00074 -0.00075 -0.00081 -0.00008 -0.00011 0.00029 0.00031 -0.00010 -0.00013 -0.00027 0.00062 0.00014 0.00027 0.00040 -0.00020 0.00053 -0.00007 -0.00047 -0.00107 -0.00001 -0.00036 0.00035 0.00005 0.00004 0.00010 -0.00052 -0.00053 -0.00047 0.00075 0.00074 0.00080 0.00336 -0.00143 -0.00140 -0.00028 -0.00075 -0.00048 -0.00055 0.00068 0.00055 0.00052 0.00049 0.00004 0.00004 -0.00015 0.00037 -0.00125 0.00134 -0.00052 -0.00037 0.00152 0.00095 0.00080 0.00208 0.00020 0.00032 0.00020 0.00005 0.00006 -0.00076 -0.00127 0.00016 0.00023 -0.00003 -0.00003 0.00094 -0.00073 0.00125 0.00042 -0.00321 0.00275 -0.00238 0.00358 -0.00343 0.00252 0.00024 0.00057 -0.00004 0.00021 -0.00053 0.00092 -0.00032 -0.00106 0.00039 0.00060 -0.00015 0.00130 0.00820 -0.00107 -0.00106 -0.00199 -0.00180 -0.00006 -0.00013 0.00106 0.00069 0.00068 0.00037 0.00028 0.00029 -0.00066 -0.00080 -0.00029 0.00202 -0.00044 -0.00031 -0.00225 0.00170 0.00220 0.00004 0.00061 0.00092 0.00094 -0.00071 -0.00076 -0.00084 -0.00138 0.00045 0.00053 -0.00013 -0.00016 0.00067 -0.00011 0.00139 0.00069 -0.00282 0.00254 -0.00185 0.00351 -0.00391 0.00146 0.00023 0.00020 0.00031 0.00026 -0.00050 0.00101 -0.00083 -0.00159 -0.00008 0.00135 0.00059 0.00210 3.52140 3.04580 3.04543 3.31073 2.82010 1.93519 1.93519 2.89242 2.09055 2.09047 2.08924 2.08441 2.08437 1.89843 1.89888 1.71549 2.13401 1.88644 1.88442 1.97991 2.00102 2.00267 2.07424 1.83180 1.90869 1.90836 1.94737 1.94794 1.91743 1.90835 1.93562 1.93544 1.89330 1.89337 1.89678 -1.17037 1.19186 -3.13189 -1.24941 1.24200 3.06269 -0.72908 0.72157 -3.07020 -3.13894 -1.04767 1.05247 -3.14028 -1.05325 1.05589 1.07760 -3.11856 -1.00941 -1.07507 1.01196 3.12110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001530 0.000331 0.009246 0.002999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.500073e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 5 5 6 6 6 7 7 7 2 3 4 5 6 13 14 7 8 9 10 11 12 1.8591 1.6123 1.6121 1.753 1.4933 1.0241 1.0241 1.53 1.1059 1.1059 1.1054 1.1029 1.1029 -DE/DX = 0.0015|-DE/DX = -0.0013|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 2 3 3 4 1 1 1 13 2 2 2 7 7 8 6 6 6 10 10 11 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 3 4 5 4 5 5 6 13 14 14 7 8 9 8 9 9 10 11 12 11 12 12 108.8094 108.8439 98.3066 122.154 108.1104 107.987 113.5697 114.5521 114.6182 118.8427 104.9195 109.3072 109.2875 111.6169 111.6526 109.9089 109.4195 110.877 110.8619 108.4855 108.4915 108.6392 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 4 4 1 1 1 2 2 2 8 8 8 9 9 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 2 2 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 6 6 6 13 14 13 14 13 14 7 8 9 10 11 12 10 11 12 10 11 -67.0508 68.2091 -179.4834 -71.4244 71.0156 175.5854 -41.9746 41.5668 -175.9932 -179.8611 -60.0385 60.2845 -179.9399 -60.3181 60.4402 61.7894 -178.5888 -57.8305 -61.6744 57.9474 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.09129999999999 AuxInfo=1/0/N:7,6,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:14SOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.635885 0.000000 1.451561 2.508935 0.000000 1.451664 2.489075 2.514371 0.000000 1.714739 2.642358 2.568385 2.560533 0.000000 2.645938 1.419916 3.136599 3.121658 3.999320 0.000000 3.944324 2.389082 4.483163 4.461344 4.984940 1.513787 0.000000 2.889020 2.061770 3.533136 2.819911 4.362273 1.094788 2.150613 0.000000 2.888697 2.061523 2.835312 3.530391 4.361899 1.094945 2.150811 1.781112 0.000000 4.787782 3.345282 5.187780 5.169175 5.982375 2.161221 1.093602 2.499136 2.499416 0.000000 4.217139 2.649082 4.590857 5.026201 5.034930 2.158212 1.095016 3.064102 2.501265 1.779991 0.000000 4.217222 2.649214 5.046221 4.561255 5.035068 2.158229 1.095130 2.501139 3.064351 1.780067 1.759279 0.000000 2.361349 2.982379 3.489969 2.796006 1.028060 4.347576 5.176743 4.598779 4.917590 6.202407 5.296324 5.005240 0.000000 2.361241 2.986648 2.812035 3.483965 1.028102 4.351192 5.182174 4.921011 4.600347 6.207319 5.010844 5.303055 1.708804 0.000000 4.2622651 1.3774921 1.3472556 -9.96797 -9.90248 -7.96943 -5.98846 -5.98706 -5.98610 -1.12960 -0.99329 -0.98630 -0.86238 -0.72895 -0.63648 -0.57414 -0.54078 -0.50254 -0.47218 -0.45327 -0.41343 -0.39510 -0.38022 -0.34658 -0.34143 -0.30608 -0.29199 -0.29101 -0.27824 -0.26477 -0.25422 -0.05486 0.00656 0.03940 0.06590 0.06643 0.08864 0.10492 0.11392 0.12313 0.16164 0.16280 0.18572 0.18640 0.25165 0.26310 0.27232 0.27841 0.33921 0.39687 0.40956 0.41612 0.45197 0.47550 0.50694 0.54222 0.58703 0.59079 0.60314 0.68434 0.74949 0.76165 0.77255 0.81450 0.83746 0.85978 0.89553 0.91717 0.92424 0.95561 1.03670 1.05570 1.08139 1.09417 1.09677 1.23919 1.44854 1.51599 1.70922 5.00123 5.06262 5.06427 7.12752 22.47463 22.61040 31.36633 41.45395 41.48243 41.53475 191.34557 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 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 -88.37137 -18.81162 -18.77266 -18.77025 -14.04310 -9.96797 -9.90248 -7.96943 -5.98846 -5.98706 -5.98610 -1.12960 -0.99329 -0.98630 -0.86238 -0.72895 -0.63648 -0.57414 -0.54078 -0.50254 -0.47218 -0.45327 -0.41343 -0.39510 -0.38022 -0.34658 -0.34143 -0.30608 -0.29199 -0.29101 -0.27824 -0.26477 -0.25422 -0.05486 0.00656 0.03940 0.06590 0.06643 0.08864 0.10492 0.11392 0.12313 0.16164 0.16280 0.18572 0.18640 0.25165 0.26310 0.27232 0.27841 0.33921 0.39687 0.40956 0.41612 0.45197 0.47550 0.50694 0.54222 0.58703 0.59079 0.60314 0.68434 0.74949 0.76165 0.77255 0.81450 0.83746 0.85978 0.89553 0.91717 0.92424 0.95561 1.03670 1.05570 1.08139 1.09417 1.09677 1.23919 1.44854 1.51599 1.70922 5.00123 5.06262 5.06427 7.12752 22.47463 22.61040 31.36633 41.45395 41.48243 41.53475 191.34557 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11464 0.00000 -0.00010 0.00006 0.02492 -0.00413 0.00064 0.00472 -0.00724 0.01406 0.00825 0.00489 0.00004 0.01196 -0.00014 -0.00008 -0.00186 -0.00322 0.00001 0.00260 -0.00238 -0.00039 -0.00001 0.00004 0.00212 -0.00008 0.02066 0.00147 0.00418 -0.01187 -0.00188 -0.00408 0.00547 0.00015 -0.00025 -0.00005 -0.00203 0.00092 -0.00041 -0.00640 -0.00003 -0.00270 0.00003 0.00425 -0.00467 -0.01134 0.00332 -0.00005 -0.01274 -0.00432 0.00007 -0.00080 -0.00368 -0.00007 -0.01078 -0.00018 -0.00015 0.00652 0.00497 -0.00015 0.00103 0.00729 0.00006 0.00084 -0.00063 -0.00325 0.00000 -0.00499 0.00023 0.00042 -0.00080 -0.00006 0.00584 -0.00374 0.00117 -0.00024 -0.00176 0.10857 -0.00032 0.00002 -0.00049 0.00069 0.00000 -0.00169 -1.52057 0.67074 0.00000 0.00003 0.00003 0.00001 0.00001 0.00000 -0.32348 0.00000 -0.00028 0.00016 0.07427 -0.01239 0.00192 0.01412 -0.02173 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0.01698 -0.01585 0.02372 -0.00653 -0.00174 -0.01915 -0.02224 -0.01750 -0.01456 -0.01044 0.00790 0.02413 -0.08798 0.04562 0.14213 -0.23319 -0.16118 -0.20441 0.01838 0.11356 -0.01120 0.04018 -0.04724 0.01118 0.07769 0.00295 0.17717 0.34386 0.40509 -0.68648 0.89779 0.07113 -0.03969 0.03617 0.00689 0.39860 -0.30810 0.01249 0.10861 -0.16190 0.06104 0.21415 -0.02031 0.01095 -0.03267 0.03673 -0.00030 -0.00024 0.00078 -0.00575 -0.00851 -0.00936 0.00702 0.00013 -0.00016 0.00005 -0.00007 0.00180 0.00013 0.00003 0.00191 -0.00027 -0.00029 -0.00163 -0.00395 0.00286 0.00377 -0.00372 0.01146 -0.03932 -0.05133 0.02374 0.12176 0.01087 -0.00910 -0.05885 -0.00792 -0.00118 -0.04133 0.00166 -0.06840 -0.00191 0.06680 -0.07993 0.00468 -0.00204 0.18379 -0.29931 0.57734 0.84519 1.19070 -0.24908 0.12838 -0.10790 1.18706 0.11348 -0.02931 0.01495 0.18978 -0.08175 -0.00963 -0.04780 -0.04150 0.07794 -0.30796 0.25278 0.45588 -0.66507 -0.26450 -0.08268 0.61600 0.22007 0.20366 0.01038 -0.31578 -0.55898 -1.06269 -0.22338 -0.25825 -1.21873 -0.54191 1.20499 -0.81906 -0.06658 0.04267 -0.41700 0.09080 -0.04899 -0.24387 -0.01771 0.01412 -0.02054 -0.03847 -0.14871 0.05085 0.05592 0.16174 -0.14103 -0.00336 0.00103 -0.08927 0.00866 -0.01526 0.01119 -0.02850 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 H 1S 2S 9 H 1S 2S 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74094 1.22755 0.97449 1.00769 1.19231 0.26149 1.79694 1.79842 1.80160 0.20905 0.20866 0.20696 0.70942 0.72754 0.76999 0.44842 0.42127 0.23111 1.13232 0.85937 0.93415 0.94227 0.95271 1.16255 1.34493 0.19019 0.43257 0.50004 1.13258 0.85899 0.96472 1.00864 1.22002 1.13858 1.03832 0.44694 0.38935 0.32275 1.13258 0.85900 0.96408 1.00846 1.22328 1.17667 0.99861 0.45035 0.41397 0.29815 1.15933 0.83109 0.83731 0.81759 1.12953 0.97089 0.98857 0.50668 0.26296 0.23563 1.17433 0.81429 0.75006 0.58126 0.76890 0.85719 0.99587 0.00323 0.09586 0.17868 1.17419 0.81435 0.72811 0.66867 0.87509 0.91664 0.94347 0.12938 0.18464 0.22796 0.51801 0.24617 0.51808 0.24710 0.51019 0.26757 0.51191 0.25542 0.51183 0.25515 0.48288 0.16922 0.48322 0.17054 2.7693 -3.4452 0.2737 4.4287 -48.0270 -46.0722 -53.7477 8.9543 -0.5603 -0.4711 1.2553 3.2101 -4.4654 8.9543 -0.5603 -0.4711 33.2836 -11.1167 1.8858 -4.7523 -6.0780 0.3337 7.7885 -9.7629 -0.6321 0.8443 -888.4524 -181.6678 -181.5971 5.0628 -0.3267 23.1494 0.2732 -2.4574 -0.9650 -162.9683 -177.0612 -57.0070 -1.1520 0.2536 12.7543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.09129999999999 AuxInfo=1/0/N:7,6,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:14SOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.859104 0.000000 1.612335 2.826448 0.000000 1.612130 2.826891 2.822280 0.000000 1.753018 2.733315 2.725783 2.723497 0.000000 2.811826 1.493288 3.380930 3.393056 4.119680 0.000000 4.128941 2.397378 4.735939 4.741349 5.107008 1.530039 0.000000 2.998107 2.131893 3.750060 3.011985 4.449730 1.105903 2.193344 0.000000 3.000000 2.131614 2.998372 3.770898 4.444099 1.105867 2.193763 1.810767 0.000000 4.961833 3.374178 5.420164 5.430593 6.107393 2.165072 1.105386 2.538389 2.538151 0.000000 4.411751 2.645005 4.830073 5.328702 5.164279 2.181751 1.102876 3.109385 2.535384 1.792005 0.000000 4.410559 2.645813 5.324168 4.826985 5.169707 2.181542 1.102851 2.533898 3.109525 1.792053 1.791675 0.000000 2.369336 3.024654 3.639176 2.871331 1.024088 4.434386 5.277100 4.644338 4.969795 6.304527 5.415613 5.122634 0.000000 2.370160 3.021659 2.877614 3.637995 1.024129 4.427241 5.271205 4.968320 4.628966 6.296700 5.111344 5.418194 1.763375 0.000000 3.6016463 1.2321796 1.2224944 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= 91 91 91 91 91 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 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= 1830 NPrTT= 8945 LenC2= 1761 LenP2D= 6032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 8.08D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -757.658720042160 -757.611510053840 0.047209988320 -757.945413169205 -0.333903115365 -757.112452638806 0.832960530399 -758.076785952077 -0.964333313271 -758.140416032119 -0.063630080043 -758.141771470093 -0.001355437973 -758.142303468061 -0.000531997968 -758.142372656438 -0.000069188377 -758.142379569248 -0.000006912810 -758.142380262276 -0.000000693028 -758.142316660640 0.000063601636 -758.142316785129 -0.000000124488 -758.142316714213 0.000000070916 -758.142316808511 -0.000000094298 -758.142316809341 -0.000000000830 -758.142316809424 -0.000000000083 -758.142316809436 -0.000000000012 -758.142316809435 0.000000000001 -758.142316809 19 7.570026388796e+02 -2.671424655149e+03 7.157956183071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 2818572288 MDV= 2809374250 LenX= 2809374250 LenY= 2809365345 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08951679e+00 -1.35543348e+00 1.07665024e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 8 7 6 6 1 1 1 1 1 1 1 -0.019930100 -0.091991523 0.003869577 0.050268509 -0.068752549 0.005829418 -0.026958347 0.085825068 0.140693258 -0.025942899 0.067339671 -0.151221106 -0.004104892 -0.034282898 0.003263081 0.025910348 0.027225779 -0.001396430 -0.002382277 -0.010790264 0.000577421 -0.000903935 0.005682159 -0.006773912 -0.000732192 0.006403617 0.006003591 0.003948391 0.005247989 -0.000314059 0.001241700 -0.001920270 0.005878825 0.001212141 -0.002495079 -0.005567778 -0.000632970 0.006278047 -0.002335326 -0.000993477 0.006230254 0.001493441 0.151221106 0.042322627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.206778933241 -758.206881722539 -0.000102789298 -758.206776324957 0.000105397582 -758.206903057741 -0.000126732783 -758.206911212024 -0.000008154283 -758.206979611461 -0.000068399437 -758.206979322015 0.000000289446 -758.206979587220 -0.000000265205 -758.206979728216 -0.000000140996 -758.206979774387 -0.000000046171 -758.206979777240 -0.000000002853 -758.206979777296 -0.000000000057 -758.206979777324 -0.000000000027 -758.206979777334 -0.000000000010 -758.206979777 14 7.556013027448e+02 -2.615362433216e+03 6.891386077866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113381. IVT= 45258 IEndB= 45258 NGot= 2818572288 MDV= 2809374250 LenX= 2809374250 LenY= 2809365345 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= 4278 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 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 -88.343459 -18.811778 -18.793398 -18.793317 -14.054583 -9.964568 -9.906332 -7.932382 -5.951684 -5.951340 -5.949943 -1.021273 -0.927346 -0.912507 -0.852439 -0.701828 -0.634773 -0.564058 -0.516368 -0.508097 -0.468802 -0.436810 -0.415468 -0.378928 -0.372547 -0.338435 -0.335727 -0.286012 -0.278200 -0.272981 -0.266064 -0.265962 -0.247508 -0.130408 -0.059757 -0.029158 0.010757 0.046488 0.065650 0.099520 0.101510 0.108027 0.156791 0.157901 0.182690 0.182736 0.250176 0.263074 0.274625 0.283191 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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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74108 1.22733 0.97760 1.00575 1.18800 0.44871 1.79598 1.79552 1.79739 0.21005 0.20953 0.20737 0.67519 0.67845 0.72154 0.49529 0.40913 0.25138 1.13272 0.85903 0.96783 0.95911 0.89992 1.06135 1.34052 0.25918 0.41639 0.51627 1.13290 0.85884 0.98556 1.01393 1.20007 1.13166 0.92276 0.48128 0.43603 0.33958 1.13290 0.85884 0.98556 1.01384 1.19981 1.17696 0.87786 0.48105 0.45944 0.31621 1.15934 0.83115 0.83657 0.81634 1.14434 0.93337 0.99186 0.52776 0.25458 0.24471 1.17445 0.81427 0.75111 0.60661 0.76145 0.83355 0.97905 0.01622 0.09185 0.19696 1.17423 0.81437 0.72780 0.67957 0.86379 0.91083 0.94064 0.13053 0.18346 0.23000 0.51300 0.25437 0.51296 0.25397 0.50574 0.27500 0.50831 0.25700 0.50832 0.25686 0.48101 0.15935 0.48101 0.15965 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N C C H H H H H H H 1.164694 -0.412321 -0.502606 -0.502467 -0.740008 -0.225517 -0.655230 0.232630 0.233065 0.219261 0.234696 0.234821 0.359640 0.359342 0.00000 9.91674216e-01 -1.30225888e+00 9.08793802e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5206 -3.3100 0.2310 4.1669 -47.5502 -46.6584 -53.9598 9.3110 -0.5697 -0.4571 1.8393 2.7311 -4.5704 9.3110 -0.5697 -0.4571 40.4632 -12.5208 2.5664 -2.3294 -7.4639 0.6185 10.1826 -10.7609 -0.4834 0.7554 -966.1664 -201.9068 -210.3577 13.9631 -1.8410 33.2626 0.4217 -4.6082 -1.0209 -180.2139 -195.1031 -64.3284 -0.8482 -0.1502 17.3621 0 -758.2069798 4.869E-9 5.953E-4 1.3674802,2.0304817,-3.3979619,6.9225372,-0.4235541,-0.3398664 C01 [X(C2H7N1O3S1)] 0.9916742 -1.3022589 0.0908794 @ -0.002025592 0.002011103 -0.000181452 0.001499803 -0.000387311 0.000061424 0.000240261 -0.000787724 -0.000970181 0.000210988 -0.000618505 0.001042716 0.000375109 -0.000326155 0.000086545 -0.000371662 -0.000510319 0.000036962 0.000054248 -0.000430358 0.000020532 0.000027266 0.000226977 -0.000161955 0.000027666 0.000237864 0.000125839 0.000115943 0.000205908 -0.000011782 0.000019696 0.000036751 0.000094355 0.000026618 0.000023280 -0.000095116 -0.000097430 0.000158730 0.000080842 -0.000102915 0.000159758 -0.000128729 118.09129999999999 AuxInfo=1/0/N:7,6,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:14SOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000145746 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C2H7NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.09129999999999 0 1 AuxInfo=1/0/N:7,6,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:14SOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30434.inp" -scrdir="/scratch/" chk=000145746-Freq.chk nprocshared=8 mem=21GB #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 000145746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 16 14 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002032 0.000597 0.016454 0.007620 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.188205e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 412.4155450957 92 208 92 33 33 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 0 118.09129999999999 AuxInfo=1/0/N:7,6,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:14SOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 1.859105 0.000000 1.612335 2.826448 0.000000 1.612129 2.826891 2.822279 0.000000 1.753018 2.733315 2.725783 2.723497 0.000000 2.811827 1.493289 3.380930 3.393056 4.119681 0.000000 4.128941 2.397377 4.735939 4.741348 5.107008 1.530038 0.000000 2.998107 2.131892 3.750060 3.011985 4.449730 1.105903 2.193343 0.000000 2.999999 2.131614 2.998372 3.770897 4.444099 1.105867 2.193762 1.810766 0.000000 4.961833 3.374178 5.420164 5.430593 6.107393 2.165072 1.105386 2.538389 2.538151 0.000000 4.411751 2.645005 4.830074 5.328702 5.164279 2.181751 1.102875 3.109384 2.535384 1.792005 0.000000 4.410559 2.645813 5.324169 4.826985 5.169707 2.181543 1.102852 2.533898 3.109525 1.792053 1.791675 0.000000 2.369336 3.024654 3.639176 2.871331 1.024089 4.434387 5.277099 4.644337 4.969795 6.304527 5.415613 5.122634 0.000000 2.370160 3.021659 2.877614 3.637995 1.024129 4.427242 5.271205 4.968320 4.628966 6.296700 5.111344 5.418195 1.763376 0.000000 C2H7NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.09129999999999 AuxInfo=1/0/N:7,6,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:14SOO1O1NCCHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s6;s7;s7;s7;s5;s5;/rC:;;;;;;;;;;;;;; 3.6016467 1.2321797 1.2224943 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= 1830 NPrTT= 8945 LenC2= 1761 LenP2D= 6032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 8.08D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 90 90 90 90 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -757.684593769091 -757.830189507754 -0.145595738664 -757.287914994536 0.542274513218 -757.673864529178 -0.385949534642 -758.158602160677 -0.484737631500 -758.151512037272 0.007090123405 -758.203077053978 -0.051565016706 -758.206741387650 -0.003664333672 -758.206851402219 -0.000110014569 -758.206903642251 -0.000052240033 -758.206911391222 -0.000007748970 -758.206976882381 -0.000065491159 -758.206976969446 -0.000000087065 -758.206976900195 0.000000069251 -758.206976996523 -0.000000096328 -758.206977015136 -0.000000018613 -758.206977016532 -0.000000001396 -758.206977016598 -0.000000000065 -758.206977016618 -0.000000000020 -758.206977016624 -0.000000000006 -758.206977017 20 7.556013120224e+02 -2.615362473118e+03 6.891386389829e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113533. IVT= 45410 IEndB= 45410 NGot= 2818572288 MDV= 2809374098 LenX= 2809374098 LenY= 2809365193 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= 4278 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= 2818572052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10089343. 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= 4278 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= 4.33D-15 2.22D-09 XBig12= 1.69D+02 1.04D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.33D-15 2.22D-09 XBig12= 1.73D+02 3.26D+00. 42 vectors produced by pass 2 Test12= 4.33D-15 2.22D-09 XBig12= 1.00D+00 2.27D-01. 42 vectors produced by pass 3 Test12= 4.33D-15 2.22D-09 XBig12= 3.19D-04 3.53D-03. 27 vectors produced by pass 4 Test12= 4.33D-15 2.22D-09 XBig12= 4.39D-08 4.26D-05. 4 vectors produced by pass 5 Test12= 4.33D-15 2.22D-09 XBig12= 4.79D-12 3.65D-07. 3 vectors produced by pass 6 Test12= 4.33D-15 2.22D-09 XBig12= 4.18D-16 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 202 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.435 -3.675 58.920 -0.020 0.032 60.861 147.079 9.277 124.134 -0.331 0.538 158.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT154.700S 2017-07-21T13:23:40.000+02:00 -88.34346 -18.81178 -18.79340 -18.79332 -14.05458 -9.96457 -9.90633 -7.93238 -5.95168 -5.95134 -5.94994 -1.02127 -0.92735 -0.91251 -0.85244 -0.70183 -0.63477 -0.56406 -0.51637 -0.50810 -0.46880 -0.43681 -0.41547 -0.37893 -0.37255 -0.33843 -0.33573 -0.28601 -0.27820 -0.27298 -0.26606 -0.26596 -0.24751 -0.13041 -0.05976 -0.02916 0.01076 0.04649 0.06565 0.09952 0.10151 0.10802 0.15679 0.15790 0.18269 0.18274 0.25018 0.26308 0.27463 0.28320 0.31829 0.39431 0.39838 0.40273 0.42390 0.46001 0.50002 0.52156 0.59204 0.60758 0.61765 0.70061 0.72373 0.74364 0.74704 0.82491 0.83803 0.85193 0.87121 0.91447 0.92394 0.94153 1.00323 1.04503 1.05604 1.07924 1.09083 1.23183 1.37546 1.41785 1.65484 4.99854 5.00592 5.06165 7.13573 22.47077 22.60106 31.34637 41.38568 41.39746 41.46756 191.34228 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 H H H H H H H 1.164692 -0.412324 -0.502605 -0.502472 -0.740013 -0.225484 -0.655238 0.232620 0.233058 0.219260 0.234696 0.234823 0.359640 0.359347 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O O N C C 1.164692 -0.412324 -0.502605 -0.502472 -0.021026 0.240194 0.033541 0.00000 1.00108915e+00 1.29806186e+00 -1.89522715e-02 8.34354774e+01 -3.67454599e+00 5.89198090e+01 -2.03315203e-02 3.19774926e-02 6.08610964e+01 -12.1244 -7.2887 -0.0030 -0.0005 0.0001 13.6320 30.1058 47.9020 116.0760 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 30.0865 47.6769 116.0648 174.5397 235.6641 239.5469 254.3399 303.1392 338.1976 345.9760 363.7781 456.8207 578.1327 723.9438 820.4656 823.7783 865.8874 927.3224 1009.8142 1090.6681 1099.5084 1135.1655 1245.7508 1346.5515 1390.6467 1455.6818 1478.6453 1489.9985 1538.7625 2994.4693 2998.4833 3061.9656 3095.2926 3112.9779 3468.4393 3647.7339 4.6748 1.9598 3.6935 1.5092 1.1579 3.0080 4.0097 3.7805 3.5194 2.6321 4.6116 5.3571 8.1479 4.1915 1.0834 3.3101 9.5116 3.1665 2.7064 1.7567 2.2135 1.3965 1.1618 1.2617 1.2161 1.0399 1.0480 1.0824 1.0862 1.0496 1.0412 1.1092 1.0982 1.1024 1.0405 1.1062 0.0025 0.0026 0.0293 0.0271 0.0379 0.1017 0.1528 0.2047 0.2372 0.1856 0.3596 0.6587 1.6045 1.2943 0.4297 1.3235 4.2017 1.6043 1.6260 1.2312 1.5766 1.0603 1.0623 1.3478 1.3857 1.2983 1.3500 1.4158 1.5154 5.5451 5.5157 6.1272 6.1991 6.2944 7.3747 8.6720 1.0860 1.5501 25.5106 20.4310 1.2893 26.2589 13.6005 0.9984 100.4851 21.9631 44.2644 184.4277 156.2435 28.2280 5.6275 43.8346 148.6570 46.4662 45.2706 65.0924 40.7766 4.1085 0.1328 4.6110 15.6294 13.8387 8.9781 16.1865 27.6220 24.2807 27.1501 10.8463 23.0207 33.8756 63.7255 55.3655 16 8 8 8 7 6 6 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.26 0.24 -0.03 0.02 -0.25 0.03 0.02 0.00 0.00 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