Gaussian 09 GINC-KIMIK2025 CBGUSER 000014497 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.1066 0 1 AuxInfo=1/0/N:7,5,6,4,2,3,1/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:13SO1O1CCC3C3HHHHHH/rB:s1;s1;s1;s4;s1;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19346.inp" -scrdir="/scratch/" chk=000014497.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 000014497 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 16 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 4 4 4 5 5 5 6 6 7 2 3 4 6 5 8 9 7 10 11 7 12 13 1.4492 1.4487 1.7914 1.7291 1.5245 1.0949 1.0922 1.4991 1.0942 1.0955 1.3368 1.0802 1.0829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 7 7 10 1 1 7 5 5 6 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 4 6 4 6 6 5 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 121.8474 108.4883 109.6561 108.639 110.0948 94.6797 105.7258 107.5751 109.8482 110.8411 112.9375 109.71 106.8493 110.4913 110.8368 111.4015 109.2969 107.9812 110.6673 123.5778 125.7493 117.2301 120.8572 121.8992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 6 6 6 2 2 3 3 4 4 1 1 1 8 8 8 9 9 9 4 4 10 10 11 11 1 1 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 5 8 9 5 8 9 5 8 9 7 12 7 12 7 12 7 10 11 7 10 11 7 10 11 6 13 6 13 6 13 5 13 5 13 -92.685 148.8322 29.462 132.8919 14.4091 -104.9611 19.8493 -98.6335 141.9963 99.2783 -79.912 -124.0609 56.7488 -12.2585 168.5512 -21.6311 -142.977 97.3628 94.6548 -26.6912 -146.3514 -141.7751 96.8789 -22.7813 14.8041 -166.5049 135.5716 -45.7375 -105.1844 73.5066 0.1516 -178.5248 179.3204 0.644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 13 13 13 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= 1711 NPrTT= 8420 LenC2= 1680 LenP2D= 6208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.35D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.01281 0.01509 0.02104 0.03443 0.03811 0.04878 0.05753 0.06719 0.07805 0.08192 0.09435 0.09863 0.10614 0.11164 0.12409 0.13924 0.16019 0.19204 0.21976 0.22503 0.26607 0.31017 0.32679 0.34201 0.34240 0.34417 0.34588 0.35847 0.36009 0.52875 0.59622 0.96279 RFO step: Lambda=-1.26664447D-07. 1 2 0.00121370 0.00000079 0.00002529 0.00002528 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 A23 A24 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 3.08766 3.08830 3.73283 3.56555 2.90562 2.07538 2.07535 2.89062 2.08989 2.09001 2.54222 2.05947 2.07211 2.09153 1.92886 1.92694 1.92652 1.92993 1.59722 1.85468 1.80744 1.80996 2.00242 2.00352 1.95923 1.93985 1.93459 1.93544 1.89267 1.89224 1.86677 1.94062 2.04209 2.30048 2.09227 2.06428 2.12663 -1.94913 2.21799 0.16941 1.97983 -0.13623 -2.18482 0.01394 -2.10212 2.13248 1.95642 -1.18293 -1.97120 1.17263 -0.00838 3.13545 -0.01613 -2.12233 2.09010 1.96974 -0.13646 -2.20721 -2.00565 2.17133 0.10058 0.01165 -3.13147 2.14239 -1.00073 -2.11986 1.02021 -0.00006 -3.14007 3.13885 -0.00116 0.00012 -0.00011 -0.00014 0.00012 0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 -0.00030 0.00045 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00047 -0.00034 -0.00009 0.00010 -0.00017 -0.00013 -0.00004 -0.00008 0.00015 -0.00019 -0.00009 0.00026 -0.00005 -0.00017 0.00002 0.00009 0.00009 0.00002 -0.00004 -0.00030 0.00033 -0.00016 0.00013 0.00003 0.00179 0.00205 0.00174 0.00136 0.00162 0.00131 0.00157 0.00184 0.00153 -0.00117 -0.00137 -0.00075 -0.00095 -0.00072 -0.00093 -0.00202 -0.00198 -0.00192 -0.00223 -0.00220 -0.00213 -0.00213 -0.00210 -0.00203 0.00172 0.00117 0.00154 0.00098 0.00167 0.00111 -0.00043 0.00014 -0.00018 0.00040 0.00003 -0.00016 -0.00042 0.00034 0.00018 -0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00000 0.00002 -0.00001 -0.00010 -0.00010 0.00019 0.00015 -0.00018 0.00009 0.00002 0.00029 0.00000 -0.00014 -0.00006 -0.00004 0.00002 0.00011 -0.00011 0.00015 -0.00018 0.00001 -0.00012 -0.00006 0.00017 -0.00001 -0.00001 0.00002 -0.00012 -0.00011 -0.00019 -0.00003 -0.00002 -0.00010 0.00010 0.00011 0.00004 -0.00034 -0.00034 -0.00047 -0.00046 -0.00030 -0.00030 0.00009 -0.00018 -0.00019 0.00039 0.00012 0.00011 0.00012 -0.00016 -0.00017 -0.00037 0.00018 -0.00012 0.00043 -0.00013 0.00042 0.00044 -0.00012 0.00044 -0.00013 0.00016 -0.00021 -0.00072 0.00078 0.00019 0.00000 -0.00004 0.00009 0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00038 -0.00046 0.00008 0.00023 -0.00037 0.00003 0.00009 0.00018 0.00011 -0.00035 -0.00018 0.00024 0.00007 -0.00009 -0.00011 0.00021 -0.00011 0.00005 -0.00012 -0.00038 0.00049 -0.00011 0.00008 0.00002 0.00166 0.00193 0.00155 0.00133 0.00160 0.00122 0.00167 0.00195 0.00157 -0.00150 -0.00170 -0.00122 -0.00142 -0.00103 -0.00123 -0.00192 -0.00217 -0.00210 -0.00183 -0.00208 -0.00201 -0.00203 -0.00227 -0.00220 0.00136 0.00136 0.00143 0.00142 0.00153 0.00153 0.00003 0.00003 0.00027 0.00027 3.08782 3.08809 3.73211 3.56632 2.90580 2.07538 2.07531 2.89071 2.08990 2.08999 2.54216 2.05947 2.07209 2.09192 1.92840 1.92702 1.92675 1.92956 1.59725 1.85477 1.80762 1.81008 2.00207 2.00334 1.95946 1.93992 1.93450 1.93533 1.89287 1.89212 1.86681 1.94050 2.04172 2.30097 2.09216 2.06437 2.12666 -1.94747 2.21992 0.17096 1.98115 -0.13463 -2.18359 0.01561 -2.10018 2.13405 1.95493 -1.18463 -1.97242 1.17121 -0.00941 3.13422 -0.01805 -2.12450 2.08800 1.96791 -0.13854 -2.20922 -2.00767 2.16906 0.09838 0.01301 -3.13011 2.14382 -0.99931 -2.11832 1.02174 -0.00003 -3.14004 3.13912 -0.00088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000032 0.003230 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182068e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 4 4 4 5 5 5 6 6 7 2 3 4 6 5 8 9 7 10 11 7 12 13 1.6339 1.6343 1.9753 1.8868 1.5376 1.0982 1.0982 1.5297 1.1059 1.106 1.3453 1.0898 1.0965 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 8 4 4 4 7 7 10 1 1 7 5 5 6 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 4 6 4 6 6 5 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 119.836 110.5157 110.4054 110.3815 110.5771 91.5142 106.2652 103.5589 103.7032 114.7301 114.7931 112.2555 111.1451 110.8438 110.8924 108.4419 108.4171 106.9578 111.1891 117.0032 131.8075 119.8781 118.2747 121.8472 -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 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 2 2 2 3 3 3 6 6 6 2 2 3 3 4 4 1 1 1 8 8 8 9 9 9 4 4 10 10 11 11 1 1 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 8 9 5 8 9 5 8 9 7 12 7 12 7 12 7 10 11 7 10 11 7 10 11 6 13 6 13 6 13 5 13 5 -111.6771 127.0816 9.7065 113.4357 -7.8056 -125.1807 0.7986 -120.4427 122.1822 112.0947 -67.7768 -112.9415 67.187 -0.4803 179.6481 -0.9242 -121.6007 119.7539 112.8579 -7.8186 -126.464 -114.9151 124.4083 5.7629 0.6676 -179.42 122.7499 -57.3378 -121.4588 58.4535 -0.0035 -179.9127 179.8429 -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 0 112.1066 AuxInfo=1/0/N:7,5,6,4,2,3,1/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:13SO1O1CCC3C3HHHHHH/rB:s1;s1;s1;s4;s1;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 1.449157 0.000000 1.448655 2.532611 0.000000 1.791420 2.637368 2.639437 0.000000 2.648351 3.365859 3.727709 1.524520 0.000000 1.729115 2.603005 2.609535 2.589297 2.422443 0.000000 2.531470 3.347312 3.550189 2.428266 1.499135 1.336757 0.000000 2.364880 3.478234 2.623110 1.094943 2.170446 3.117898 2.976574 0.000000 2.393918 2.712837 3.249587 1.092235 2.194319 3.481513 3.320364 1.788452 0.000000 3.545868 4.406962 4.394762 2.165500 1.094214 3.237377 2.154497 2.345275 2.784482 0.000000 3.198917 3.466567 4.472888 2.170838 1.095533 3.039834 2.129101 3.024435 2.374040 1.771331 0.000000 2.494509 3.187562 3.048685 3.641625 3.453249 1.080169 2.154271 4.084989 4.521012 4.199766 4.017048 0.000000 3.575372 4.317849 4.517833 3.444321 2.255100 2.118859 1.082928 3.902383 4.308291 2.569329 2.688404 2.540463 0.000000 4.0377751 2.1601738 2.0237460 -9.93986 -9.93834 -7.91629 -5.93612 -5.93309 -5.93109 -1.08151 -0.96034 -0.83151 -0.72180 -0.68531 -0.58261 -0.54252 -0.48416 -0.47107 -0.44193 -0.42255 -0.39279 -0.38966 -0.37550 -0.36546 -0.29491 -0.26517 -0.25422 -0.24468 -0.24109 -0.07565 0.02127 0.02673 0.04301 0.07173 0.08660 0.09278 0.10927 0.12603 0.16146 0.17741 0.18483 0.22276 0.23384 0.24824 0.25516 0.27351 0.29339 0.30660 0.31468 0.34895 0.36216 0.39978 0.42243 0.45777 0.47184 0.55147 0.58850 0.60860 0.61612 0.65985 0.67293 0.73909 0.75520 0.77298 0.78665 0.85894 0.88782 0.91483 0.97617 1.02556 1.03916 1.10126 1.16376 1.23509 1.30398 1.48194 1.56784 5.09954 5.10640 5.15320 7.32804 22.33544 22.51816 22.60002 22.65607 41.51538 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-0.00864 -0.00149 0.00257 -0.01659 -0.01446 0.00130 -0.03951 -0.01819 0.01334 0.07697 -0.02469 0.04394 0.11774 -0.01099 0.03107 -0.00649 0.02530 0.01695 -0.00726 -0.01161 0.04053 0.37305 -0.31382 -0.19130 0.08440 0.02132 -0.32741 0.09530 -1.01056 -0.04836 -0.23932 0.26325 -0.95044 1.09380 0.73050 -0.54596 -0.24470 0.28734 -0.40387 0.73288 0.77894 -0.09547 1.73323 3.14329 -0.22916 0.63801 0.79024 -0.46390 -0.34610 -1.93170 -1.70943 0.02325 0.36008 -0.51189 0.38643 -0.82302 -0.05682 -0.31191 -0.57138 -0.01418 0.04483 -0.02056 2.45643 -1.23448 -2.56460 2.82950 -0.34368 0.17752 0.03162 -0.19214 -0.07599 -0.25784 -0.08781 0.03842 -0.03605 0.00521 -0.02944 -0.02740 -0.05116 -0.00001 0.00002 0.00000 -0.00032 -0.00036 -0.00038 -0.00004 -0.00014 -0.00005 0.00001 0.00005 0.00171 -0.00019 0.04211 -0.03992 -0.07705 -0.10393 0.04794 -0.14824 -0.06386 -0.11303 -0.10224 0.04523 0.00248 0.12732 -0.09058 -0.00002 0.04991 0.00360 -0.05365 -0.02179 0.00083 -0.01222 -0.01217 0.08002 0.03145 0.02869 -0.09220 0.00632 -0.07922 0.00135 -0.01403 0.03449 0.00628 -0.03175 0.02832 0.01068 0.04634 -0.10550 -0.04659 -0.03028 0.22327 -0.07615 -0.05287 -0.03601 0.06719 -0.04485 -0.10544 -0.01424 0.01731 -0.01574 0.00976 -0.03782 0.01879 0.00044 -0.01094 -0.09296 -0.19127 -0.12760 0.00068 0.16595 -0.11623 0.45731 -0.92445 0.16328 -0.25383 1.10440 0.03015 0.01295 0.00440 -0.00474 0.00515 0.00881 0.03246 0.00300 -0.00856 -0.00411 -0.00173 0.00004 0.00190 0.00005 -0.00032 0.00032 0.00082 0.00108 0.00119 0.00065 0.00079 0.00170 -0.00183 0.00065 -0.00390 -0.01123 -0.00339 0.00485 -0.01102 -0.02573 0.01395 -0.06181 -0.02734 -0.05367 -0.05377 0.04442 0.01020 0.11399 -0.07356 -0.02263 0.09941 0.03500 0.00138 0.00398 0.04509 0.12529 -0.21365 0.13224 0.22212 0.12663 -0.51432 0.08052 -1.21205 -0.24945 -0.47201 0.84960 0.54485 -0.74946 -0.47931 0.72700 0.10601 -0.99025 -0.21264 -0.77293 2.09338 -0.78080 -0.64259 -1.90250 2.47147 0.38453 -0.78513 -0.44303 0.54743 1.75185 0.67524 -0.68215 0.65737 -0.19626 -0.59732 0.24808 -0.09587 0.61055 -0.19275 -0.03611 0.04342 -1.73765 2.60807 -0.63597 1.00072 -3.46483 0.20249 0.01200 0.16583 -0.05923 -0.18250 -0.07159 -0.09253 -0.02805 0.00954 0.01765 0.03057 -0.02461 -0.01185 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 0.74090 1.22758 0.97437 1.00729 1.15634 0.40417 1.80038 1.80006 1.80064 0.20807 0.20843 0.20709 0.75362 0.75504 0.76097 0.39605 0.49420 0.20701 1.13254 0.85907 0.95560 1.02189 1.20492 1.23108 0.97257 0.44370 0.48088 0.28295 1.13253 0.85907 0.95514 1.02385 1.13869 1.23455 1.03751 0.38575 0.48383 0.33902 1.17414 0.81414 0.72083 0.72535 0.86126 0.90641 0.97122 0.05119 0.14992 0.27522 1.17419 0.81429 0.72796 0.61429 0.89119 0.86959 0.95014 0.09723 0.06819 0.23431 1.17427 0.81409 0.76398 0.54447 0.91447 0.94569 0.82627 0.00125 0.17521 0.23762 1.17446 0.81417 0.76606 0.44896 0.95253 0.91356 0.72175 0.07610 0.03615 0.20624 0.50616 0.19992 0.50681 0.19802 0.51234 0.23590 0.51035 0.22482 0.50549 0.18753 0.51547 0.22144 -6.1497 0.3177 -0.7173 6.1995 -53.0164 -41.7263 -56.5704 -0.3865 0.4311 -1.2596 -2.5787 8.7114 -6.1327 -0.3865 0.4311 -1.2596 -37.9277 -8.3025 -4.2469 -4.5412 -2.5025 3.0731 -17.0669 2.2950 0.1710 -1.4970 -506.6039 -221.3510 -188.4769 9.0852 9.9319 5.7990 3.7774 -4.6034 -2.0953 -117.8122 -132.5060 -71.7825 -2.4813 0.4540 -3.4195 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:7,5,6,4,2,3,1/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:13SO1O1CCC3C3HHHHHH/rB:s1;s1;s1;s4;s1;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 1.633919 0.000000 1.634260 2.827985 0.000000 1.975327 2.972184 2.970066 0.000000 2.822667 3.880888 3.895601 1.537585 0.000000 1.886805 2.894734 2.897992 2.767476 2.489952 0.000000 2.684167 3.744762 3.754702 2.529992 1.529652 1.345287 0.000000 2.474928 3.649973 2.845509 1.098246 2.232304 3.456668 3.260756 0.000000 2.477062 2.854286 3.637976 1.098230 2.233047 3.473113 3.275647 1.823695 0.000000 3.590261 4.844038 4.314670 2.190284 1.105922 3.207212 2.152486 2.394817 2.991105 0.000000 3.575573 4.275884 4.846358 2.190949 1.105988 3.199687 2.152212 3.001139 2.394981 1.777574 0.000000 2.571968 3.297491 3.296930 3.821031 3.550265 1.089822 2.225362 4.460147 4.478787 4.206714 4.198859 0.000000 3.745694 4.722932 4.733610 3.540904 2.265221 2.137486 1.096512 4.225745 4.242774 2.587370 2.593467 2.653051 0.000000 3.4900178 1.8054149 1.7410364 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 90 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1711 NPrTT= 8420 LenC2= 1670 LenP2D= 6028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.27D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -703.414323716413 -703.384521235984 0.029802480430 -703.698142483387 -0.313621247404 -703.760130745211 -0.061988261824 -703.807100550447 -0.046969805236 -703.809939298396 -0.002838747949 -703.810500672631 -0.000561374235 -703.810575840777 -0.000075168146 -703.810588291691 -0.000012450914 -703.810588775453 -0.000000483762 -703.810612728211 -0.000023952758 -703.810612781705 -0.000000053494 -703.810612756124 0.000000025581 -703.810612798240 -0.000000042116 -703.810612799356 -0.000000001117 -703.810612799586 -0.000000000230 -703.810612799612 -0.000000000026 -703.810612799602 0.000000000010 -703.810612800 18 7.030537531470e+02 -2.478097414426e+03 6.625344633990e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41947261e+00 1.24985327e-01 -2.82191629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 16 8 8 6 6 6 6 1 1 1 1 1 1 -0.103381979 0.004753640 -0.024054914 0.070424709 0.020105894 0.179064463 0.126322560 -0.015949874 -0.145537474 -0.032366421 0.038852335 -0.011420040 -0.004734813 0.007205617 -0.000036172 -0.036843530 -0.043526587 -0.002559230 -0.015154049 -0.007923447 0.000013846 0.002403347 -0.000050873 -0.003353792 0.004099527 0.001837585 0.003090004 -0.005950999 0.000829411 -0.002374982 -0.004526998 0.002089499 0.005834146 0.007123818 -0.004406711 0.001273232 -0.007415172 -0.003816490 0.000060913 0.179064463 0.048756737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -703.886660423934 -703.886966675550 -0.000306251616 -703.886925240547 0.000041435003 -703.886969965841 -0.000044725294 -703.886971437098 -0.000001471257 -703.886972111767 -0.000000674670 -703.887036618563 -0.000064506796 -703.887036669717 -0.000000051154 -703.887036534517 0.000000135200 -703.887036701319 -0.000000166802 -703.887036719998 -0.000000018679 -703.887036720287 -0.000000000289 -703.887036720373 -0.000000000086 -703.887036720373 0.000000000000 -703.887036720382 -0.000000000008 -703.887036720 15 7.014473214546e+02 -2.417857814293e+03 6.338205928889e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 939524096 MDV= 931093581 LenX= 931093581 LenY= 931085040 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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0.44329 -0.03927 2.78464 -0.29089 -0.00004 1.29510 1.50784 0.38495 0.76057 0.01340 0.02442 -0.51779 0.01727 0.42362 -0.14323 0.62174 -0.13645 -0.52358 0.00903 -1.48120 2.40010 0.02798 -1.73536 -2.95514 -0.02895 0.06828 -0.00356 0.24034 0.00082 -0.08091 -0.12370 -0.04053 -0.00639 0.03386 0.00144 -0.00759 -0.01207 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 0.74104 1.22737 0.97747 1.00608 1.14398 0.59284 1.79723 1.79778 1.79645 0.20910 0.20999 0.20795 0.70281 0.70133 0.70545 0.44300 0.55571 0.27691 1.13289 0.85892 0.97891 1.02129 1.13810 1.22059 0.89466 0.45292 0.51656 0.33674 1.13289 0.85892 0.97894 1.02123 1.14257 1.21922 0.89139 0.45550 0.51689 0.33400 1.17437 0.81413 0.72507 0.75574 0.81217 0.84046 0.97414 0.06661 0.15125 0.27486 1.17425 0.81431 0.72911 0.62920 0.88192 0.85382 0.94610 0.09445 0.07490 0.21873 1.17450 0.81410 0.76049 0.60961 0.86590 0.89934 0.80910 0.00403 0.17734 0.25374 1.17450 0.81421 0.76608 0.45138 0.94163 0.89628 0.72993 0.06417 0.03378 0.20997 0.50567 0.19842 0.50567 0.19901 0.50676 0.24216 0.50673 0.24163 0.50107 0.20125 0.50773 0.23263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C H H H H H H 0.907522 -0.551567 -0.551548 -0.588807 -0.416783 -0.368160 -0.081919 0.295909 0.295320 0.251076 0.251644 0.297673 0.259642 0.00000 -2.73556621e+00 2.20623839e-01 -1.58795952e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9531 0.5608 -0.0004 6.9757 -54.2999 -41.6375 -57.3817 -0.1167 0.3215 -1.7219 -3.1935 9.4689 -6.2753 -0.1167 0.3215 -1.7219 -53.9868 -6.7523 7.6366 -7.2598 -1.8080 3.1035 -21.9365 4.7464 3.8687 -1.4897 -598.6714 -241.8698 -219.0658 13.8757 3.2709 8.9067 1.4195 6.6348 0.9962 -136.3556 -156.8094 -78.1082 -2.2968 -0.1277 -1.1787 0 -703.8870367 3.326E-9 6.715E-5 -2.3743228,7.0398741,-4.6655514,-0.0867725,0.2390065,-1.2801881 C01 [X(C4H6O2S1)] -2.7355662 0.2206238 -0.0001588 @ 0.000011844 0.000162571 -0.000202034 0.000044256 0.000041835 0.000110780 -0.000067855 -0.000028641 0.000092103 0.000195411 -0.000064006 0.000019122 -0.000046205 -0.000001284 -0.000016916 -0.000145924 -0.000089820 0.000014074 0.000003711 -0.000023995 0.000014938 -0.000027009 -0.000006540 -0.000010405 -0.000021667 -0.000009351 -0.000002610 0.000002061 0.000007239 -0.000008894 0.000011284 0.000001930 -0.000007631 0.000034582 0.000006192 -0.000007414 0.000005510 0.000003870 0.000004887 112.1066 AuxInfo=1/0/N:7,5,6,4,2,3,1/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:13SO1O1CCC3C3HHHHHH/rB:s1;s1;s1;s4;s1;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000014497 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H6O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.1066 0 1 AuxInfo=1/0/N:7,5,6,4,2,3,1/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:13SO1O1CCC3C3HHHHHH/rB:s1;s1;s1;s4;s1;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16793.inp" -scrdir="/scratch/" chk=000014497-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 000014497 1 2 3 4 5 6 7 8 9 10 11 12 13 32 16 16 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000221 0.000078 0.033366 0.015321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.349314e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 378.7028580771 90 204 90 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:7,5,6,4,2,3,1/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:13SO1O1CCC3C3HHHHHH/rB:s1;s1;s1;s4;s1;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 1.633919 0.000000 1.634260 2.827985 0.000000 1.975328 2.972184 2.970065 0.000000 2.822667 3.880888 3.895601 1.537586 0.000000 1.886805 2.894733 2.897993 2.767476 2.489952 0.000000 2.684167 3.744762 3.754702 2.529992 1.529652 1.345286 0.000000 2.474928 3.649973 2.845508 1.098245 2.232305 3.456668 3.260756 0.000000 2.477062 2.854286 3.637975 1.098230 2.233048 3.473112 3.275647 1.823695 0.000000 3.590261 4.844038 4.314669 2.190284 1.105921 3.207211 2.152485 2.394817 2.991105 0.000000 3.575573 4.275884 4.846358 2.190950 1.105988 3.199686 2.152213 3.001139 2.394981 1.777574 0.000000 2.571967 3.297490 3.296930 3.821031 3.550265 1.089822 2.225361 4.460147 4.478787 4.206713 4.198859 0.000000 3.745695 4.722932 4.733611 3.540904 2.265221 2.137487 1.096512 4.225746 4.242774 2.587370 2.593466 2.653051 0.000000 C4H6O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 112.1066 AuxInfo=1/0/N:7,5,6,4,2,3,1/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:13SO1O1CCC3C3HHHHHH/rB:s1;s1;s1;s4;s1;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 3.4900173 1.8054148 1.7410364 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= 1711 NPrTT= 8420 LenC2= 1670 LenP2D= 6028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.27D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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 90 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -703.444966460293 -703.505774319574 -0.060807859281 -703.459553186205 0.046221133368 -702.984195615919 0.475357570286 -702.984269652360 -0.000074036441 -702.656021410629 0.328248241731 -703.455087982689 -0.799066572060 -703.801297813755 -0.346209831066 -703.868697881125 -0.067400067370 -703.885634232453 -0.016936351328 -703.886030464110 -0.000396231657 -703.886919264349 -0.000888800240 -703.886993853651 -0.000074589302 -703.887005800459 -0.000011946808 -703.887007076825 -0.000001276366 -703.887007225197 -0.000000148372 -703.887007225479 -0.000000000281 -703.887007225514 -0.000000000035 -703.887007225515 -0.000000000001 -703.887007226 19 7.014474265865e+02 -2.417857970582e+03 6.338206786924e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 939524096 MDV= 931093433 LenX= 931093433 LenY= 931084892 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= 4095 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9323111. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.35D-15 2.38D-09 XBig12= 2.12D+02 6.99D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.35D-15 2.38D-09 XBig12= 1.80D+02 4.17D+00. 39 vectors produced by pass 2 Test12= 4.35D-15 2.38D-09 XBig12= 5.62D-01 2.28D-01. 39 vectors produced by pass 3 Test12= 4.35D-15 2.38D-09 XBig12= 4.75D-04 3.33D-03. 28 vectors produced by pass 4 Test12= 4.35D-15 2.38D-09 XBig12= 1.26D-07 5.77D-05. 4 vectors produced by pass 5 Test12= 4.35D-15 2.38D-09 XBig12= 8.64D-12 5.65D-07. 1 vectors produced by pass 6 Test12= 4.35D-15 2.38D-09 XBig12= 8.76D-16 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 189 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.007 -2.555 63.207 0.040 -0.007 59.399 196.530 -14.428 111.934 0.280 0.200 163.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT200.300S 2017-04-20T05:39:57.000+02:00 -88.28556 -18.75659 -18.75659 -9.96605 -9.96097 -9.96002 -9.95695 -7.87811 -5.89778 -5.89634 -5.89503 -0.96080 -0.86742 -0.80178 -0.70975 -0.67493 -0.57533 -0.53933 -0.48663 -0.46352 -0.41851 -0.41115 -0.39171 -0.38835 -0.37485 -0.37067 -0.28662 -0.24060 -0.23239 -0.23150 -0.22538 -0.07926 -0.07432 -0.03957 -0.00635 0.02815 0.06662 0.07748 0.09111 0.11371 0.11402 0.17633 0.17714 0.22087 0.22435 0.23881 0.24613 0.26271 0.27862 0.29785 0.33471 0.34611 0.36155 0.37622 0.39343 0.41309 0.46580 0.52144 0.54070 0.60774 0.62754 0.63940 0.69476 0.72710 0.76252 0.76795 0.77194 0.84688 0.87832 0.92010 0.96098 0.98944 1.00435 1.08357 1.15184 1.22302 1.29796 1.33011 1.45712 5.06206 5.08988 5.11355 7.29208 22.31807 22.49992 22.58690 22.63123 41.40625 41.43226 191.51996 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C H H H H H H 0.907644 -0.551595 -0.551598 -0.588667 -0.416893 -0.368204 -0.081898 0.295859 0.295269 0.251092 0.251664 0.297683 0.259644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S O O C C C C 0.907644 -0.551595 -0.551598 0.002462 0.085863 -0.070521 0.177745 0.00000 2.74304475e+00 -9.00115700e-02 -1.11928226e-02 8.70073509e+01 -2.55467796e+00 6.32072292e+01 3.96028772e-02 -7.43033394e-03 5.93988963e+01 -24.0845 -18.3662 -10.5416 -0.0038 -0.0036 -0.0006 22.6975 167.2412 205.3111 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 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 19.8823 167.2336 205.2874 272.8130 287.6024 399.3015 454.8272 532.9157 577.1754 687.4950 773.1357 777.4447 811.7939 885.7385 901.9825 925.2839 988.7335 1019.2823 1096.5217 1122.1788 1182.1100 1226.4916 1256.3224 1298.2172 1422.9028 1457.2168 1624.2216 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