Gaussian 09 GINC-KIMIK2080 CBGUSER 000290216 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,6,7,9,8,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:21SOO1O1NCC3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s5s7;s1s3s6;s2s4s7;s2;s11;s6;s6;s11;s11;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29461.inp" -scrdir="/scratch/" chk=000290216.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 11 11 11 12 12 12 8 9 10 11 9 10 8 17 18 7 9 13 14 8 10 12 15 16 19 20 21 1.7765 1.8589 1.3747 1.4725 1.1853 1.2241 1.3544 1.0051 1.0254 1.4936 1.4949 1.1179 1.1179 1.375 1.4454 1.5131 1.1035 1.1035 1.0966 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 10 8 8 17 7 7 7 9 9 13 6 6 8 1 1 5 1 1 3 2 2 4 2 2 2 12 12 15 11 11 11 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 17 18 18 9 13 14 13 14 14 8 10 10 5 7 7 3 6 6 4 7 7 12 15 16 15 16 16 19 20 21 20 21 21 92.5846 116.1388 122.6305 119.307 118.0626 110.1593 110.6469 110.6465 110.3072 110.3082 104.6562 116.5275 121.315 122.1576 120.0315 112.1967 127.7717 118.8573 108.5318 132.6109 120.9205 112.1686 126.9109 103.741 107.6298 107.6297 113.7212 113.7212 109.8688 111.1767 111.4311 111.4312 107.9522 107.9523 106.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 9 9 8 8 11 11 10 10 10 17 17 18 18 9 9 13 13 14 14 7 7 13 13 14 14 6 6 10 10 6 6 8 8 2 2 2 15 15 15 16 16 16 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 9 9 10 10 11 11 11 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 5 7 3 6 4 7 12 15 16 1 7 1 7 8 10 8 10 8 10 1 3 1 3 1 3 1 5 1 5 2 4 2 4 19 20 21 19 20 21 19 20 21 179.9956 -0.0073 179.9875 0.0129 -0.0044 -179.9955 -179.9985 -59.184 59.1872 -0.0063 179.9972 -179.9974 0.0061 0.0106 -179.9913 122.2469 -57.755 -122.2268 57.7713 -0.0149 -179.9847 -122.4516 57.5786 122.422 -57.5477 -0.0005 179.9963 -179.9986 -0.0018 -0.0013 -179.9917 179.9967 0.0062 -179.9964 -59.5214 59.5284 63.3874 -176.1376 -57.0878 -63.3803 57.0947 176.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4093 LenP2D= 13878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.31D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00593 0.00697 0.00733 0.00758 0.01374 0.01488 0.01502 0.01680 0.02026 0.02032 0.02295 0.02296 0.04670 0.05413 0.05562 0.05714 0.05822 0.06664 0.09443 0.10834 0.11174 0.12023 0.13487 0.15960 0.16000 0.16070 0.16093 0.19596 0.22174 0.23514 0.23715 0.24440 0.25000 0.25000 0.25155 0.26790 0.27779 0.31258 0.31775 0.31777 0.31974 0.32944 0.33297 0.33301 0.33830 0.33924 0.34121 0.35738 0.36520 0.38305 0.43638 0.46976 0.51146 0.53733 0.61539 0.78289 1.04879 RFO step: Lambda=-2.78148226D-06. 1 2 3 0.00179035 0.00000316 0.00000000 0.00000158 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.44741 3.62842 2.65457 2.82088 2.33519 2.41686 2.57652 1.92062 1.95422 2.84398 2.88136 2.09444 2.09444 2.63687 2.72946 2.88333 2.08843 2.08843 2.08893 2.08515 2.08515 1.57140 2.02094 2.13795 2.01013 2.13510 1.92473 1.96759 1.96761 1.87814 1.87807 1.84243 2.02331 2.16353 2.09635 2.09476 1.99517 2.19326 2.13221 1.91018 2.24080 2.12795 1.96261 2.19262 1.86322 1.89310 1.89310 1.96386 1.96386 1.88449 1.91576 1.93673 1.93674 1.89065 1.89065 1.89205 -3.14156 0.00015 -3.14107 -0.00023 -0.00058 -3.14097 -3.14157 -1.02129 1.02133 0.00002 3.14148 -3.14138 0.00009 -0.00016 3.14145 2.09945 -1.04212 -2.09970 1.04191 0.00026 3.14104 -2.15234 0.98844 2.15283 -0.98957 -0.00002 -3.14149 3.14155 0.00009 -0.00051 -3.14085 3.14110 0.00076 -3.14158 -1.05238 1.05240 1.06681 -3.12717 -1.02240 -1.06679 1.02242 3.12719 -0.00018 -0.00036 -0.00068 -0.00016 -0.00063 0.00025 -0.00011 0.00011 -0.00016 0.00013 0.00009 -0.00003 -0.00003 -0.00015 0.00010 -0.00017 0.00001 0.00001 -0.00005 0.00009 0.00009 0.00015 -0.00017 0.00007 -0.00007 0.00000 -0.00009 0.00000 -0.00002 0.00008 0.00010 -0.00005 0.00005 0.00019 -0.00024 0.00029 -0.00008 -0.00022 -0.00006 -0.00003 0.00009 0.00017 0.00005 -0.00022 -0.00019 0.00007 0.00006 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00011 0.00000 -0.00005 0.00011 -0.00007 0.00003 0.00001 0.00001 -0.00004 -0.00019 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00007 -0.00005 -0.00010 0.00015 -0.00004 0.00005 0.00005 -0.00009 -0.00008 0.00011 0.00005 0.00011 -0.00016 0.00009 -0.00001 -0.00008 0.00003 0.00003 -0.00006 -0.00002 0.00016 -0.00013 0.00003 -0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 0.00011 0.00011 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00000 -0.00070 -0.00223 -0.00161 -0.00041 -0.00076 0.00059 -0.00036 0.00019 0.00003 0.00025 0.00041 -0.00007 -0.00006 0.00008 0.00016 -0.00060 0.00000 0.00000 -0.00013 0.00018 0.00018 0.00090 -0.00022 0.00026 -0.00090 0.00064 -0.00016 -0.00023 -0.00034 0.00049 0.00072 -0.00040 0.00005 0.00027 -0.00032 0.00105 -0.00062 -0.00042 -0.00021 -0.00017 0.00039 0.00009 0.00045 -0.00053 -0.00099 0.00012 0.00009 0.00010 0.00012 0.00054 0.00021 -0.00007 -0.00007 0.00005 0.00005 -0.00017 -0.00019 -0.00062 -0.00198 0.00097 0.00201 -0.00213 0.00003 -0.00034 0.00041 -0.00017 0.00031 -0.00073 -0.00025 0.00068 0.00059 0.00104 0.00095 0.00010 0.00001 -0.00108 0.00210 -0.00101 0.00216 -0.00113 0.00205 0.00009 -0.00037 0.00017 -0.00029 0.00179 -0.00253 0.00170 -0.00263 0.00001 0.00016 -0.00014 0.00043 0.00058 0.00028 -0.00044 -0.00029 -0.00060 -0.00066 -0.00225 -0.00160 -0.00041 -0.00075 0.00069 -0.00036 0.00014 0.00014 0.00018 0.00044 -0.00006 -0.00005 0.00004 -0.00003 -0.00056 -0.00001 -0.00001 -0.00012 0.00015 0.00015 0.00087 -0.00015 0.00021 -0.00100 0.00079 -0.00020 -0.00018 -0.00029 0.00040 0.00064 -0.00029 0.00010 0.00038 -0.00048 0.00114 -0.00063 -0.00050 -0.00018 -0.00014 0.00032 0.00007 0.00060 -0.00067 -0.00096 0.00008 0.00004 0.00013 0.00015 0.00053 0.00019 -0.00005 -0.00005 0.00004 0.00004 -0.00016 -0.00019 -0.00062 -0.00198 0.00097 0.00202 -0.00214 0.00003 -0.00031 0.00038 -0.00017 0.00031 -0.00073 -0.00025 0.00068 0.00059 0.00093 0.00084 0.00021 0.00012 -0.00108 0.00210 -0.00099 0.00219 -0.00116 0.00203 0.00009 -0.00037 0.00017 -0.00029 0.00180 -0.00254 0.00171 -0.00264 0.00001 0.00015 -0.00013 0.00045 0.00058 0.00031 -0.00046 -0.00032 -0.00060 3.44675 3.62617 2.65297 2.82048 2.33443 2.41756 2.57616 1.92076 1.95436 2.84416 2.88181 2.09438 2.09439 2.63691 2.72943 2.88276 2.08842 2.08842 2.08881 2.08529 2.08529 1.57227 2.02079 2.13816 2.00913 2.13589 1.92453 1.96740 1.96731 1.87854 1.87871 1.84214 2.02341 2.16391 2.09587 2.09590 1.99453 2.19275 2.13202 1.91004 2.24112 2.12802 1.96321 2.19195 1.86226 1.89318 1.89315 1.96400 1.96401 1.88502 1.91594 1.93668 1.93668 1.89069 1.89069 1.89189 3.14144 -0.00047 3.14013 0.00074 0.00144 3.14007 -3.14154 -1.02160 1.02171 -0.00015 -3.14139 3.14107 -0.00016 0.00052 -3.14114 2.10038 -1.04128 -2.09949 1.04203 -0.00083 -3.14004 -2.15333 0.99064 2.15168 -0.98754 0.00006 3.14132 -3.14146 -0.00020 0.00129 3.13980 -3.14038 -0.00187 -3.14157 -1.05223 1.05227 1.06726 -3.12659 -1.02209 -1.06724 1.02210 3.12660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000684 0.000133 0.005221 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.680652e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 11 11 11 12 12 12 8 9 10 11 9 10 8 17 18 7 9 13 14 8 10 12 15 16 19 20 21 1.8243 1.9201 1.4047 1.4927 1.2357 1.2789 1.3634 1.0163 1.0341 1.505 1.5248 1.1083 1.1083 1.3954 1.4444 1.5258 1.1052 1.1052 1.1054 1.1034 1.1034 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 10 8 8 17 7 7 7 9 9 13 6 6 8 1 1 5 1 1 3 2 2 4 2 2 2 12 12 15 11 11 11 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 11 17 18 18 9 13 14 13 14 14 8 10 10 5 7 7 3 6 6 4 7 7 12 15 16 15 16 16 19 20 21 20 21 21 90.0344 115.7915 122.4956 115.1719 122.3325 110.2787 112.7343 112.7356 107.6097 107.6058 105.5635 115.9269 123.9609 120.1122 120.0211 114.3146 125.6643 122.1664 109.4454 128.3881 121.9228 112.4494 125.6278 106.7544 108.4664 108.4669 112.521 112.5206 107.9735 109.7647 110.9667 110.9667 108.3265 108.3265 108.4064 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 9 9 8 8 11 11 10 10 10 17 17 18 18 9 9 13 13 14 14 7 7 13 13 14 14 6 6 10 10 6 6 8 8 2 2 2 15 15 15 16 16 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 8 8 9 9 10 10 11 11 11 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 5 7 3 6 4 7 12 15 16 1 7 1 7 8 10 8 10 8 10 1 3 1 3 1 3 1 5 1 5 2 4 2 4 19 20 21 19 20 21 19 20 180.0018 0.0085 180.0297 -0.0131 -0.0331 180.0355 -179.9988 -58.5154 58.5181 0.0011 -180.0063 180.0124 0.005 -0.0092 -180.0082 120.2898 -59.7093 -120.3039 59.697 0.0146 -180.0316 -123.3201 56.6337 123.3483 -56.6979 -0.0013 180.0058 -180.0022 0.0049 -0.0291 180.0426 -180.0281 0.0436 -179.9995 -60.2968 60.2978 61.1237 -179.1736 -58.579 -61.1223 58.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,11,6,7,9,8,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:21SOO1O1NCC3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s5s7;s1s3s6;s2s4s7;s2;s11;s6;s6;s11;s11;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929652 0.000000 2.643346 5.179798 0.000000 4.663796 2.262205 6.004018 0.000000 2.720100 4.328686 5.059683 2.848727 0.000000 2.730738 2.740435 2.457448 3.718419 3.746974 0.000000 2.625361 2.340673 3.616762 2.390155 2.450826 1.493556 0.000000 1.776541 3.634342 3.770624 2.918332 1.354402 2.440467 1.375030 0.000000 1.858915 4.216870 1.185289 4.840542 3.952340 1.494949 2.450421 2.628594 0.000000 4.019439 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 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5.078951 6.239316 2.708464 1.105150 2.200254 4.621955 4.950906 0.000000 6.699278 2.120086 7.247666 2.677487 5.262573 4.793111 4.046820 5.078438 6.238718 2.708492 1.105151 2.200250 4.951383 4.620960 1.787871 0.000000 2.913153 5.321931 5.588212 3.667300 1.016348 4.550582 3.373185 2.093045 4.491511 3.934710 6.271886 7.650082 5.266299 5.266480 6.229864 6.229361 0.000000 3.701939 3.919709 5.872767 1.928447 1.034131 4.100523 2.624300 2.031701 4.647243 2.528339 4.635610 6.089182 4.708452 4.708606 4.541295 4.541065 1.796287 0.000000 8.452740 3.395255 8.329683 4.871074 7.433966 6.022176 5.761256 7.018199 7.545093 4.588622 2.165796 1.105413 5.751964 5.750933 2.548429 2.548415 8.437631 6.785793 0.000000 7.438636 2.678080 6.991947 4.666430 6.883045 4.843764 4.885207 6.224113 6.319868 4.009217 2.179543 1.103412 4.683687 4.332266 3.114682 2.549716 7.891395 6.425212 1.790670 0.000000 7.439230 2.678089 6.992477 4.666654 6.883404 4.844138 4.885512 6.224549 6.320483 4.009211 2.179543 1.103412 4.333560 4.683012 2.549713 3.114680 7.891807 6.425386 1.790669 1.789947 0.000000 1.3914756 0.4637063 0.3501129 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= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 22433 LenC2= 4074 LenP2D= 13741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.36D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -949.556578020500 -949.046478515684 0.510099504815 -949.575739377776 -0.529260862091 -949.843296678516 -0.267557300740 -949.852437310450 -0.009140631934 -949.878069829055 -0.025632518605 -949.878773933916 -0.000704104861 -949.879032970725 -0.000259036809 -949.879076476783 -0.000043506058 -949.879079696533 -0.000003219750 -949.879186482810 -0.000106786277 -949.879186558300 -0.000000075490 -949.879186607571 -0.000000049271 -949.879186661337 -0.000000053765 -949.879186673606 -0.000000012269 -949.879186674388 -0.000000000782 -949.879186674415 -0.000000000027 -949.879186674422 -0.000000000008 -949.879186674429 -0.000000000007 -949.879186674 19 9.471174601830e+02 -3.822728139666e+03 1.133167062622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34283286e-01 6.35445458e-01 -1.48215315e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.028821825 0.017073738 0.000010676 0.000930295 -0.021614533 0.000006913 0.046287762 -0.078905104 0.000016055 -0.018980169 0.070945768 -0.000001794 -0.009695224 0.012082095 0.000002432 -0.020837502 -0.010722873 0.000017173 -0.014571470 -0.003114285 0.000006692 -0.005385035 0.001438377 -0.000003617 -0.037493215 0.057392346 -0.000042923 0.029477781 -0.040193436 -0.000008961 0.001875811 -0.001913778 0.000000773 -0.006778601 -0.005144874 -0.000000933 0.005118582 0.000013749 -0.004454633 0.005124318 0.000012047 0.004456306 -0.004046912 0.001403756 -0.000999869 -0.004046781 0.001404136 0.000997849 0.010510638 0.004215880 0.000000954 -0.002758581 -0.005821240 -0.000002994 -0.005763594 0.001085880 -0.000001034 0.001105631 0.000181227 -0.004045219 0.001104440 0.000181124 0.004046154 0.078905104 0.019529607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.894806899775 -949.894820632301 -0.000013732526 -949.894812982855 0.000007649446 -949.894823663924 -0.000010681069 -949.894824023351 -0.000000359427 -949.894824032067 -0.000000008716 -949.894824035768 -0.000000003701 -949.894824036361 -0.000000000593 -949.894824036382 -0.000000000021 -949.894824036404 -0.000000000022 -949.894824036 10 9.463058058251e+02 -3.794284316915e+03 1.119438908164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.123031 -18.799400 -18.797561 -18.751744 -14.037068 -10.036210 -10.022963 -10.002153 -9.954808 -9.939459 -9.921459 -9.896189 -7.724553 -5.746582 -5.742378 -5.735472 -0.999308 -0.995854 -0.919553 -0.875826 -0.783233 -0.714145 -0.692316 -0.663141 -0.593685 -0.548447 -0.530317 -0.508465 -0.487729 -0.466407 -0.439337 -0.429085 -0.427532 -0.403252 -0.396143 -0.375795 -0.370549 -0.358251 -0.349172 -0.348473 -0.345317 -0.334860 -0.315547 -0.298693 -0.251390 -0.247638 -0.247317 -0.226746 -0.195718 -0.085254 -0.065748 -0.042553 0.014644 0.037155 0.060375 0.066076 0.088109 0.104528 0.106308 0.135038 0.147359 0.152458 0.162503 0.168112 0.177169 0.187143 0.190657 0.190681 0.204987 0.238414 0.241279 0.242028 0.256762 0.268760 0.273759 0.278792 0.291891 0.304380 0.307579 0.332376 0.357709 0.358693 0.374658 0.383718 0.392651 0.398535 0.418087 0.449894 0.456199 0.481096 0.486716 0.506827 0.516903 0.517862 0.525292 0.536516 0.564734 0.575455 0.607804 0.677859 0.695275 0.708074 0.736331 0.749328 0.774967 0.810051 0.815406 0.836204 0.860468 0.865770 0.890711 0.900415 0.949640 0.956670 1.005458 1.041860 1.061115 1.062465 1.078119 1.080107 1.102159 1.141466 1.174597 1.254493 1.267952 1.341724 1.412913 1.638687 1.671511 1.750983 5.082081 5.103059 5.208902 7.432533 22.299748 22.427371 22.495384 22.562299 22.611082 22.620570 22.718950 31.463854 41.498118 41.521294 41.559527 191.692961 121.095789 29.115938 29.116244 29.117801 22.045834 15.956388 15.957069 15.956034 15.959770 15.955220 15.953530 15.956603 18.392019 17.453794 17.459762 17.470814 2.699784 2.462737 2.725234 1.968424 1.722607 1.810032 1.772907 1.717927 1.737012 1.652479 1.509179 1.745392 1.748146 1.703765 1.074116 1.730282 1.083057 2.294096 1.925660 1.389223 1.702561 1.709751 1.297249 1.506349 1.462559 1.937986 1.296154 2.122848 2.160503 2.349854 2.014214 2.474430 1.683780 2.076744 2.107949 2.058329 2.686822 2.036988 2.209155 1.554885 1.184413 1.179393 1.277339 1.618918 1.381233 1.132216 1.089597 1.999801 1.830735 1.348489 1.434705 1.347906 1.760653 1.587426 1.870356 1.061232 1.381209 1.323735 1.347653 1.738127 1.667136 1.973793 1.262133 1.707140 1.269821 2.084328 1.963269 1.413721 2.279738 2.741256 2.120500 3.036447 2.636939 1.526844 2.700848 2.638259 1.963823 2.512034 2.009628 3.212434 2.636600 2.349702 2.582226 2.520283 2.694795 2.482527 2.391538 2.645683 2.536630 2.866614 2.582998 2.757013 2.939758 2.844577 2.854115 3.123629 2.913976 3.110298 3.055888 3.077533 2.630333 2.476626 2.605492 2.606798 2.767093 2.951568 2.963757 2.984136 2.900183 2.957699 3.433127 5.094456 5.110475 5.394770 13.840963 13.883677 13.868682 29.787361 57.408890 57.403663 57.404889 57.399863 57.395972 57.384037 57.389753 80.071668 105.844960 105.848241 105.840724 495.280522 9.463058058251D+02 PT516S Mon Apr 9 15:18:57 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C C C H H H H H H H H H 0.220773 -0.279461 -0.073532 -0.296426 -0.579594 -0.475816 0.197957 -0.262080 -0.114288 0.197182 -0.220102 -0.684820 0.274765 0.274778 0.225910 0.225911 0.319672 0.376404 0.212670 0.230049 0.230049 0.00000 -10.03621 -10.02296 -10.00215 -9.95481 -9.93946 -9.92146 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5.10306 5.20890 7.43253 22.29975 22.42737 22.49538 22.56230 22.61108 22.62057 22.71895 31.46385 41.49812 41.52129 41.55953 191.69296 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12303 -18.79940 -18.79756 -18.75174 -14.03707 -10.03621 -10.02296 -10.00215 -9.95481 -9.93946 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74110 1.22725 0.97895 1.00639 1.09506 0.83847 1.79424 1.79260 1.80757 0.21131 0.21130 0.20963 0.64926 0.62784 0.81285 0.47617 0.42204 0.89657 1.13240 0.85928 0.94927 0.90578 0.98841 1.15588 1.26954 0.18521 0.36795 0.47620 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15 16 17 18 19 20 21 S O O O N C C C C C C C H H H H H H H H H 0.201403 -0.289928 -0.117718 -0.340292 -0.591349 -0.479372 0.216422 -0.232721 -0.067688 0.210442 -0.216096 -0.675016 0.276939 0.276924 0.226215 0.226231 0.320933 0.385605 0.211606 0.228729 0.228731 0.00000 -7.70592264e-01 6.02872750e-01 1.61506894e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9586 1.5323 0.0004 2.4868 -77.9830 -75.8575 -77.6228 14.5489 -0.0004 0.0036 -0.8286 1.2970 -0.4684 14.5489 -0.0004 0.0036 -126.2516 37.8863 -0.0140 -9.4533 22.3335 -0.0155 -20.7529 -8.0614 -0.0041 -0.0003 -2794.9093 -866.9261 -98.5133 60.3722 -0.0456 81.7204 0.0279 -0.0470 0.0042 -680.0393 -494.0491 -173.6990 0.0210 -0.0318 -28.3530 0 -949.894824 9.413E-9 2.075E-4 -0.6160287,0.9642513,-0.3482226,10.816762,-0.0003203,0.0026683 C01 [X(C7H9N1O3S1)] -0.7705923 0.6028728 0.0001615 @ -0.000388984 -0.000395898 -0.000021007 0.000323860 0.000350557 0.000037964 -0.000317703 0.000541005 -0.000034475 0.000070469 0.000287173 0.000065772 -0.000328172 -0.000151578 0.000008254 0.000130460 -0.000158761 -0.000023587 0.000154872 0.000085934 0.000036801 0.000202530 0.000136604 0.000011660 0.000573871 -0.000213538 0.000082822 -0.000659098 -0.000669990 -0.000149844 0.000012826 0.000057532 0.000002162 0.000052345 0.000220710 0.000001909 -0.000069449 0.000010146 -0.000059082 -0.000085499 0.000014527 0.000057810 0.000003667 -0.000017222 0.000023901 0.000007712 -0.000017053 -0.000023895 0.000063194 0.000096253 -0.000002117 0.000150576 -0.000082352 -0.000014345 0.000047283 0.000002161 -0.000000296 0.000027608 -0.000048148 -0.000063728 0.000027633 -0.000048062 0.000063319 178.14479999999992 AuxInfo=1/0/N:12,11,6,7,9,8,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:21SOO1O1NCC3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s5s7;s1s3s6;s2s4s7;s2;s11;s6;s6;s11;s11;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290216 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.14479999999992 0 1 AuxInfo=1/0/N:12,11,6,7,9,8,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:21SOO1O1NCC3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s5s7;s1s3s6;s2s4s7;s2;s11;s6;s6;s11;s11;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29859.inp" -scrdir="/scratch/" chk=000290216-Freq.chk nprocshared=4 mem=3GB #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 000290216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000646 0.000205 0.011983 0.003544 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.560265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.6448235961 146 336 146 49 49 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,11,6,7,9,8,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:21SOO1O1NCC3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s5s7;s1s3s6;s2s4s7;s2;s11;s6;s6;s11;s11;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.059599 0.000000 2.782095 5.289211 0.000000 4.704420 2.347120 6.108832 0.000000 2.770539 4.307368 5.172290 2.723895 0.000000 2.821495 2.821950 2.488371 3.796778 3.764369 0.000000 2.715024 2.368346 3.685482 2.423643 2.454478 1.504971 0.000000 1.824292 3.669282 3.858800 2.894281 1.363436 2.459335 1.395370 0.000000 1.920076 4.322545 1.235727 4.905939 3.987697 1.524752 2.486049 2.649327 0.000000 4.089346 1.404736 5.019248 1.278949 2.918378 2.603794 1.444368 2.460796 3.869736 0.000000 6.452223 1.492748 6.772964 2.742716 5.268484 4.313893 3.737233 4.911009 5.814540 2.454854 0.000000 7.439379 2.422699 7.225945 4.237396 6.635304 4.939283 4.781622 6.090443 6.458709 3.728396 1.525790 0.000000 3.569551 2.840003 2.798568 4.176977 4.460214 1.108328 2.186907 3.222207 2.139105 2.958583 4.247358 4.667448 0.000000 3.569733 2.839452 2.798846 4.176615 4.460347 1.108329 2.186922 3.222305 2.139053 2.958526 4.246573 4.666468 1.765206 0.000000 6.699915 2.120079 7.248155 2.677863 5.263025 4.793466 4.047166 5.078951 6.239317 2.708465 1.105150 2.200253 4.621956 4.950907 0.000000 6.699277 2.120086 7.247666 2.677486 5.262573 4.793110 4.046820 5.078438 6.238717 2.708492 1.105151 2.200250 4.951382 4.620960 1.787870 0.000000 2.913153 5.321931 5.588212 3.667300 1.016348 4.550582 3.373185 2.093046 4.491512 3.934709 6.271887 7.650082 5.266299 5.266481 6.229864 6.229361 0.000000 3.701939 3.919710 5.872767 1.928447 1.034132 4.100523 2.624301 2.031701 4.647243 2.528339 4.635611 6.089183 4.708452 4.708607 4.541296 4.541065 1.796286 0.000000 8.452740 3.395255 8.329683 4.871074 7.433966 6.022176 5.761256 7.018198 7.545092 4.588623 2.165795 1.105413 5.751964 5.750933 2.548428 2.548415 8.437631 6.785793 0.000000 7.438636 2.678080 6.991947 4.666430 6.883045 4.843764 4.885208 6.224113 6.319868 4.009217 2.179542 1.103413 4.683686 4.332267 3.114682 2.549716 7.891395 6.425212 1.790670 0.000000 7.439230 2.678089 6.992478 4.666654 6.883404 4.844138 4.885512 6.224549 6.320483 4.009212 2.179543 1.103412 4.333560 4.683013 2.549713 3.114680 7.891807 6.425386 1.790669 1.789947 0.000000 C7H9NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.14479999999992 AuxInfo=1/0/N:12,11,6,7,9,8,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.1,10.1/rA:21SOO1O1NCC3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s1s5s7;s1s3s6;s2s4s7;s2;s11;s6;s6;s11;s11;s5;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3914760 0.4637063 0.3501129 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= 4465 NPrTT= 22433 LenC2= 4074 LenP2D= 13741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.36D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -949.568507505309 -948.618346730777 0.950160774533 -949.350272981647 -0.731926250871 -949.783896624528 -0.433623642881 -949.847027143200 -0.063130518672 -949.889458039307 -0.042430896106 -949.893449432815 -0.003991393508 -949.894767701609 -0.001318268794 -949.894889295390 -0.000121593781 -949.894903070418 -0.000013775028 -949.894841929922 0.000061140496 -949.894841146887 0.000000783035 -949.894842291582 -0.000001144695 -949.894842276326 0.000000015256 -949.894842320796 -0.000000044470 -949.894842324697 -0.000000003902 -949.894842324939 -0.000000000242 -949.894842324943 -0.000000000004 -949.894842324948 -0.000000000005 -949.894842324956 -0.000000000008 -949.894842325 20 9.463057115325e+02 -3.794284175500e+03 1.119438798047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.20D-15 1.52D-09 XBig12= 3.18D+02 1.24D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-15 1.52D-09 XBig12= 1.67D+02 2.90D+00. 63 vectors produced by pass 2 Test12= 7.20D-15 1.52D-09 XBig12= 6.69D-01 1.32D-01. 63 vectors produced by pass 3 Test12= 7.20D-15 1.52D-09 XBig12= 5.01D-04 3.17D-03. 47 vectors produced by pass 4 Test12= 7.20D-15 1.52D-09 XBig12= 1.20D-07 5.35D-05. 10 vectors produced by pass 5 Test12= 7.20D-15 1.52D-09 XBig12= 1.08D-11 6.50D-07. 2 vectors produced by pass 6 Test12= 7.20D-15 1.52D-09 XBig12= 2.01D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 311 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.226 -4.694 128.557 -0.002 0.008 56.608 273.002 -16.954 290.660 -0.009 0.038 87.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT646S Mon Apr 9 15:21:48 2018 -88.12304 -18.79940 -18.79756 -18.75175 -14.03707 -10.03622 -10.02297 -10.00216 -9.95480 -9.93946 -9.92146 -9.89618 -7.72456 -5.74659 -5.74238 -5.73548 -0.99931 -0.99586 -0.91955 -0.87583 -0.78324 -0.71415 -0.69232 -0.66314 -0.59368 -0.54845 -0.53032 -0.50846 -0.48773 -0.46641 -0.43934 -0.42909 -0.42753 -0.40325 -0.39615 -0.37580 -0.37055 -0.35825 -0.34917 -0.34847 -0.34532 -0.33486 -0.31555 -0.29869 -0.25139 -0.24764 -0.24732 -0.22675 -0.19572 -0.08526 -0.06575 -0.04256 0.01464 0.03715 0.06038 0.06608 0.08811 0.10453 0.10630 0.13503 0.14735 0.15247 0.16251 0.16811 0.17717 0.18714 0.19066 0.19068 0.20499 0.23841 0.24128 0.24199 0.25677 0.26875 0.27371 0.27878 0.29190 0.30438 0.30760 0.33238 0.35772 0.35866 0.37466 0.38371 0.39265 0.39854 0.41809 0.44989 0.45620 0.48108 0.48670 0.50683 0.51689 0.51786 0.52528 0.53651 0.56474 0.57544 0.60781 0.67786 0.69527 0.70807 0.73632 0.74933 0.77497 0.81005 0.81540 0.83620 0.86047 0.86577 0.89069 0.90041 0.94962 0.95668 1.00546 1.04186 1.06111 1.06247 1.07811 1.08011 1.10215 1.14145 1.17459 1.25447 1.26795 1.34173 1.41292 1.63869 1.67151 1.75098 5.08208 5.10306 5.20891 7.43254 22.29974 22.42736 22.49539 22.56229 22.61108 22.62058 22.71895 31.46386 41.49811 41.52129 41.55953 191.69296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O N C C C C C C C H H H H H H H H H 0.201389 -0.289925 -0.117727 -0.340286 -0.591367 -0.479446 0.216382 -0.232636 -0.067654 0.210395 -0.216036 -0.675005 0.276963 0.276948 0.226203 0.226218 0.320933 0.385602 0.211602 0.228722 0.228724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O N C C C C C C C 0.201389 -0.289925 -0.117727 -0.340286 0.115169 0.074464 0.216382 -0.232636 -0.067654 0.210395 0.236385 -0.005957 0.00000 7.39771781e-01 6.40201670e-01 -1.60934398e-04 1.56226491e+02 -4.69379156e+00 1.28556830e+02 -1.83839574e-03 7.55991858e-03 5.66081115e+01 -0.0008 -0.0005 0.0015 7.3083 9.5662 16.4073 46.5020 73.2229 84.8243 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.2208 73.1987 84.8088 93.1064 141.4587 150.7734 237.1767 243.0452 270.4343 272.0419 336.2247 370.2161 398.7659 411.7496 447.2992 467.0496 469.8624 554.4983 568.0709 676.9812 699.8707 711.9454 777.3435 799.3785 806.2500 880.8479 901.9881 998.5667 1022.5120 1060.6225 1111.0966 1136.2158 1138.9735 1218.3981 1248.1893 1248.5650 1305.1092 1342.6118 1379.6080 1402.4610 1418.8134 1464.0717 1474.5302 1487.8776 1513.5607 1598.8024 1628.5824 1700.6762 2983.4819 2995.8624 3008.6894 3026.5987 3066.3158 3092.1152 3107.4212 3321.6502 3648.9986 2.6952 2.5652 7.2825 4.4197 3.8689 4.7779 4.8311 1.3236 4.2848 2.6330 7.1474 6.7318 5.4260 1.2141 9.4212 8.7932 3.5177 5.8144 5.0470 5.8181 3.9270 6.5202 1.3175 1.1019 3.9621 3.4712 2.1558 5.3956 2.2482 3.6212 2.2094 1.4394 1.1186 1.6738 2.3027 1.1339 4.5284 2.1627 2.0916 1.2910 1.1304 1.0403 1.0602 1.0723 2.5343 2.5963 3.4618 12.7542 1.0603 1.0359 1.0581 1.0982 1.1067 1.0984 1.1024 1.0602 1.0906 0.0034 0.0081 0.0309 0.0226 0.0456 0.0640 0.1601 0.0461 0.1846 0.1148 0.4761 0.5436 0.5084 0.1213 1.1106 1.1301 0.4576 1.0533 0.9596 1.5710 1.1333 1.9472 0.4690 0.4148 1.5175 1.5868 1.0334 3.1699 1.3849 2.4000 1.6070 1.0949 0.8549 1.4640 2.1137 1.0415 4.5446 2.2970 2.3455 1.4961 1.3408 1.3138 1.3581 1.3987 3.4206 3.9102 5.4097 21.7344 5.5608 5.4781 5.6434 5.9272 6.1307 6.1877 6.2718 6.8917 8.5562 0.3234 0.7046 3.6838 0.3925 1.1438 6.5846 8.9682 4.8528 1.1990 5.3435 8.7177 9.5234 9.8490 133.0865 7.4542 30.6398 0.0841 42.1375 30.3055 11.4809 2.8222 0.5766 144.7863 2.2027 10.2705 57.7332 2.0615 58.6487 24.3881 379.8366 1.8009 5.0347 0.3906 25.8159 272.8536 0.0308 83.6707 22.1101 40.2013 13.1760 12.3332 12.2947 10.0868 6.8571 435.8283 75.2062 497.4437 307.4801 11.5362 23.1019 24.3675 1.5369 9.9829 32.1685 46.2963 107.6955 106.7290 16 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 0.07 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