Gaussian 09 GINC-KIMIK2032 CBGUSER 000176400 EM64L-G09RevD.01 20-Sep-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 256.1490999999999 0 1 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s11;s9s11;s12;s10s14;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20654.inp" -scrdir="/scratch/" chk=000176400.chk nprocshared=4 mem=7500MB #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 000176400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 1 1 1 1 2 5 6 7 8 9 10 11 11 12 12 13 14 14 15 16 17 17 17 2 3 4 11 23 9 9 10 10 13 15 12 13 14 17 16 15 18 16 19 20 21 22 1.6313 1.4523 1.4515 1.7571 0.9862 1.2534 1.2533 1.2547 1.2548 1.4231 1.4201 1.3949 1.395 1.3948 1.4943 1.395 1.3949 1.0876 1.3949 1.0884 1.0936 1.0933 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 2 2 2 3 3 4 1 5 5 6 7 7 8 1 1 12 11 11 14 9 9 11 12 12 15 10 10 14 13 13 15 12 12 12 20 20 21 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 23 6 13 13 8 15 15 12 13 13 14 17 17 11 16 16 15 18 18 14 16 16 15 19 19 20 21 22 21 22 22 107.3518 108.1504 105.6149 121.229 106.9433 106.5596 115.4243 122.2686 118.858 118.8734 122.0404 118.9805 118.9791 119.5814 120.4131 120.0055 119.9975 121.5616 118.4409 121.4923 118.5115 119.9961 120.0024 118.9836 121.0137 119.9873 120.0068 120.0058 119.9926 118.8473 121.1601 111.2237 112.6383 110.2668 111.8701 105.9097 104.5002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 4 11 2 2 3 3 4 4 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 17 17 11 11 11 14 14 14 9 9 11 11 12 12 18 18 10 10 14 14 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16 23 23 23 12 13 12 13 12 13 11 16 11 16 14 16 14 16 14 17 14 17 9 16 9 16 15 18 15 18 20 21 22 20 21 22 15 19 15 19 10 16 10 16 13 19 13 19 127.648 -4.7327 -118.5018 35.8733 -144.1307 150.0067 -29.9973 -78.996 101.0 -89.9871 90.0126 89.9977 -90.0026 -0.0044 -179.9792 179.9731 -0.0017 179.996 -0.0069 0.0 179.9971 0.0038 -179.9959 179.9998 0.0001 0.0 179.8297 -179.9972 -0.1675 -79.6377 46.8697 163.1767 100.3595 -133.1332 -16.8261 -179.9999 -0.0037 -0.0001 179.996 -179.9748 0.0 0.199 -179.8262 179.9749 -0.0211 0.0001 -179.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 7021 NPrTT= 36420 LenC2= 6276 LenP2D= 20837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.03D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00485 0.00927 0.01075 0.01421 0.01622 0.01951 0.02029 0.02055 0.02127 0.02164 0.02168 0.02448 0.03272 0.07211 0.07345 0.08024 0.09864 0.10379 0.11248 0.13476 0.14376 0.15843 0.15935 0.16002 0.16082 0.16196 0.16832 0.21412 0.23182 0.23452 0.24003 0.24305 0.24999 0.25007 0.25038 0.25185 0.25944 0.27074 0.28906 0.31933 0.33387 0.34138 0.34381 0.34507 0.35075 0.35105 0.40485 0.42071 0.42262 0.44870 0.45303 0.46473 0.48116 0.49635 0.50335 0.64122 0.68115 0.77847 0.80871 0.81542 0.81845 0.94824 RFO step: Lambda=-3.62757773D-07. 1 2 3 0.00187912 0.00000288 0.00000000 0.00000295 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.53392 3.04820 3.03938 3.64029 1.89391 2.43132 2.42535 2.43351 2.43240 2.82504 2.82166 2.67774 2.66596 2.68434 2.86169 2.65303 2.65567 2.06654 2.65582 2.06562 2.08456 2.08512 2.08119 1.81766 1.90678 1.63594 2.13083 1.97604 1.92456 1.83599 2.20054 2.02850 2.05176 2.18073 2.05128 2.05118 2.06441 2.08554 2.13179 2.03146 2.17337 2.07829 2.14338 2.02523 2.10974 2.10738 2.09712 2.07862 2.07641 2.06844 2.13805 2.04393 2.11631 2.12264 1.92882 1.94616 1.92220 1.86472 1.90168 1.89880 0.59770 -1.70499 2.60622 0.85963 -2.22563 2.72931 -0.35595 -1.09697 2.10096 -0.69851 2.33833 2.51267 -0.73367 -0.01924 -3.13599 3.12454 0.00779 -3.02497 0.12946 0.05872 -3.07004 -0.26643 2.98484 2.93375 -0.09816 0.01629 -3.13815 -3.13740 -0.00866 -1.34023 0.73111 2.84090 1.81452 -2.39732 -0.28754 -2.98180 0.13334 0.05722 -3.11082 3.11214 -0.05534 -0.01675 3.09896 3.13361 0.01857 0.01779 -3.09725 -0.00003 0.00023 -0.00004 -0.00012 -0.00001 -0.00004 -0.00024 -0.00006 -0.00005 0.00006 0.00000 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00012 -0.00013 -0.00001 -0.00001 0.00001 0.00002 0.00008 -0.00007 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00005 0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 0.00008 0.00018 -0.00064 -0.00007 -0.00015 -0.00046 -0.00012 -0.00011 0.00025 0.00004 -0.00004 -0.00010 0.00000 0.00000 -0.00003 0.00006 0.00000 0.00011 0.00003 -0.00001 0.00001 0.00008 0.00019 0.00090 -0.00084 0.00009 -0.00090 0.00045 0.00041 0.00030 -0.00027 -0.00004 0.00006 -0.00003 -0.00003 0.00029 -0.00052 0.00019 -0.00007 -0.00026 0.00033 0.00005 -0.00004 -0.00007 -0.00003 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00028 -0.00027 -0.00010 0.00000 0.00009 0.00010 0.00000 -0.00009 0.00381 0.00298 0.00265 0.00137 0.00212 0.00099 0.00175 0.00065 0.00140 -0.00242 -0.00305 -0.00237 -0.00299 0.00007 -0.00002 0.00033 0.00025 0.00031 -0.00003 -0.00049 -0.00082 -0.00102 -0.00036 -0.00024 0.00042 0.00025 0.00016 0.00056 0.00047 0.00116 0.00122 0.00116 0.00082 0.00088 0.00082 0.00052 0.00058 -0.00009 -0.00003 -0.00001 0.00007 0.00007 0.00016 -0.00007 -0.00014 -0.00016 -0.00023 -0.00023 0.00020 -0.00013 -0.00022 0.00004 0.00005 -0.00006 0.00000 0.00002 0.00013 0.00002 -0.00001 0.00004 0.00001 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00019 0.00012 0.00023 -0.00009 0.00005 -0.00004 -0.00017 0.00011 -0.00011 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00010 0.00009 0.00012 -0.00009 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00006 0.00001 0.00005 0.00010 -0.00009 -0.00009 0.00001 -0.00166 -0.00149 -0.00157 0.00074 0.00060 0.00065 0.00050 0.00053 0.00038 -0.00116 -0.00109 -0.00095 -0.00088 -0.00008 -0.00008 0.00009 0.00009 -0.00028 -0.00018 -0.00013 -0.00003 0.00028 0.00021 0.00012 0.00006 0.00011 0.00020 0.00001 0.00011 0.00094 0.00086 0.00098 0.00104 0.00096 0.00108 -0.00004 -0.00011 0.00004 -0.00004 -0.00002 -0.00002 -0.00011 -0.00011 -0.00006 0.00002 -0.00005 0.00002 0.00067 0.00027 0.00004 -0.00086 -0.00003 -0.00009 -0.00052 -0.00011 -0.00009 0.00038 0.00006 -0.00005 -0.00007 0.00001 0.00003 -0.00006 0.00007 0.00000 0.00011 0.00004 0.00002 0.00000 0.00006 -0.00001 0.00102 -0.00061 0.00000 -0.00084 0.00041 0.00024 0.00041 -0.00037 -0.00005 0.00009 -0.00006 -0.00003 0.00031 -0.00053 0.00019 -0.00006 -0.00036 0.00042 0.00017 -0.00013 -0.00009 -0.00004 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00030 -0.00033 -0.00010 0.00005 0.00018 0.00001 -0.00008 -0.00007 0.00215 0.00149 0.00108 0.00211 0.00272 0.00164 0.00225 0.00117 0.00178 -0.00358 -0.00414 -0.00332 -0.00388 -0.00002 -0.00010 0.00042 0.00034 0.00004 -0.00020 -0.00061 -0.00085 -0.00074 -0.00015 -0.00011 0.00048 0.00036 0.00036 0.00057 0.00058 0.00210 0.00208 0.00214 0.00186 0.00184 0.00190 0.00048 0.00047 -0.00005 -0.00007 -0.00003 0.00005 -0.00004 0.00005 -0.00013 -0.00012 -0.00021 -0.00021 3.53459 3.04848 3.03943 3.63943 1.89388 2.43123 2.42483 2.43339 2.43231 2.82541 2.82172 2.67769 2.66590 2.68435 2.86172 2.65296 2.65574 2.06654 2.65593 2.06566 2.08458 2.08512 2.08125 1.81766 1.90780 1.63533 2.13083 1.97520 1.92497 1.83624 2.20095 2.02813 2.05171 2.18082 2.05122 2.05115 2.06472 2.08501 2.13198 2.03140 2.17300 2.07871 2.14355 2.02511 2.10965 2.10734 2.09715 2.07863 2.07645 2.06840 2.13805 2.04395 2.11661 2.12231 1.92872 1.94621 1.92239 1.86473 1.90159 1.89873 0.59985 -1.70349 2.60730 0.86174 -2.22292 2.73096 -0.35370 -1.09579 2.10274 -0.70209 2.33419 2.50935 -0.73755 -0.01926 -3.13609 3.12496 0.00813 -3.02493 0.12926 0.05810 -3.07089 -0.26717 2.98469 2.93363 -0.09769 0.01665 -3.13778 -3.13683 -0.00808 -1.33813 0.73319 2.84304 1.81638 -2.39548 -0.28563 -2.98132 0.13381 0.05716 -3.11089 3.11210 -0.05529 -0.01679 3.09900 3.13348 0.01844 0.01758 -3.09746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000045 0.006916 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.422416e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 6 7 8 9 10 11 11 12 12 13 14 14 15 16 17 17 17 2 3 4 11 23 9 9 10 10 13 15 12 13 14 17 16 15 18 16 19 20 21 22 1.8701 1.613 1.6084 1.9264 1.0022 1.2866 1.2834 1.2878 1.2872 1.4949 1.4932 1.417 1.4108 1.4205 1.5143 1.4039 1.4053 1.0936 1.4054 1.0931 1.1031 1.1034 1.1013 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A36 A37 2 2 2 3 3 4 1 5 5 6 7 7 8 1 1 12 11 11 14 9 9 11 12 12 15 10 10 14 13 13 15 12 12 12 20 20 21 1 1 1 1 1 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 23 6 13 13 8 15 15 12 13 13 14 17 17 11 16 16 15 18 18 14 16 16 15 19 19 20 21 22 21 22 22 104.1445 109.2504 93.7326 122.0877 113.2189 110.2691 105.1948 126.0815 116.2246 117.5573 124.9466 117.5295 117.5238 118.2821 119.4929 122.1427 116.394 124.5247 119.0773 122.8068 116.0372 120.8793 120.7439 120.1559 119.0962 118.9697 118.513 122.5011 117.1083 121.2554 121.6183 110.5132 111.5067 110.1342 106.8406 108.9581 108.7934 -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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 4 11 2 2 3 3 4 4 5 5 6 6 7 7 8 8 1 1 13 13 1 1 12 12 11 11 17 17 11 11 11 14 14 14 9 9 11 11 12 12 18 18 10 10 14 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 23 23 23 12 13 12 13 12 13 11 16 11 16 14 16 14 16 14 17 14 17 9 16 9 16 15 18 15 18 20 21 22 20 21 22 15 19 15 19 10 16 10 16 13 19 13 34.2457 -97.6885 149.3253 49.2531 -127.5194 156.378 -20.3945 -62.8516 120.3759 -40.0217 133.9766 143.9654 -42.0363 -1.1026 -179.679 179.0228 0.4465 -173.3179 7.4177 3.3642 -175.9002 -15.2655 171.0188 168.0914 -5.6243 0.9334 -179.8025 -179.76 -0.496 -76.7895 41.8895 162.7715 103.9644 -137.3565 -16.4746 -170.8444 7.6401 3.2784 -178.2371 178.3122 -3.171 -0.9595 177.5572 179.5424 1.0638 1.0192 -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 = 0.0|-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 0 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s11;s9s11;s12;s10s14;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 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5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74093 1.22754 0.97523 1.00597 1.16149 0.38290 1.80019 1.79858 1.79983 0.20817 0.20814 0.20737 0.75400 0.73107 0.75134 0.47523 0.36871 0.29224 1.13231 0.85943 0.93804 0.94479 1.27145 1.03257 1.17169 0.48017 0.27871 0.45180 1.13260 0.85894 0.96665 1.02105 1.20988 1.02974 1.15252 0.42607 0.29958 0.38371 1.13257 0.85899 0.96211 1.01465 1.22540 1.20457 0.96722 0.45539 0.43325 0.26154 1.13274 0.85876 0.99540 0.91597 1.09770 1.18415 1.01610 0.34877 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0.50241 0.17472 0.50562 0.20270 0.51220 0.25239 0.51289 0.23739 0.46456 0.11858 -0.5704 6.5102 0.2680 6.5407 -130.2193 -96.5337 -112.6196 13.8979 0.8855 1.0732 -17.0951 16.5905 0.5046 13.8979 0.8855 1.0732 21.0730 31.5012 5.6112 -8.2202 31.0601 1.5302 -48.9422 -10.0034 -0.0502 4.7289 -3910.6840 -1461.6093 -305.9508 68.9931 11.7323 69.5346 -2.3649 11.9791 2.5297 -793.4276 -659.9695 -337.1187 16.8435 2.4042 -27.2229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s11;s9s11;s12;s10s14;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870071 0.000000 1.613040 2.751969 0.000000 1.608372 2.840305 2.818706 0.000000 3.038444 4.748674 2.761026 3.675866 0.000000 4.285464 5.442174 3.702696 5.462365 2.290754 0.000000 6.866525 6.932162 7.795520 7.558426 6.951125 6.420077 0.000000 6.872953 7.310855 7.385599 7.784070 6.071137 5.005864 2.283435 0.000000 3.220024 4.590592 2.963262 4.259522 1.286600 1.283442 6.075430 5.044387 0.000000 6.179865 6.467453 6.927665 6.999709 5.892092 5.193776 1.287758 1.287171 4.945300 0.000000 1.926356 2.770748 2.960205 2.905924 2.939175 3.608712 4.984238 4.995459 2.551568 4.262522 0.000000 2.881913 3.065164 4.195344 3.474045 4.262450 4.828367 4.190476 4.834742 3.849287 3.812412 1.417000 0.000000 2.894302 3.911964 3.301499 3.969664 2.364333 2.378526 4.776540 4.162787 1.494947 3.764102 1.410768 2.474929 0.000000 4.189658 4.321141 5.324739 4.831850 4.937914 5.046682 2.770505 3.645060 4.284249 2.497422 2.411485 1.420490 2.801057 0.000000 4.688974 5.080446 5.488268 5.534866 4.621915 4.230980 2.380193 2.379634 3.739005 1.493157 2.769563 2.456354 2.396727 1.405319 0.000000 4.211743 4.953866 4.660630 5.217504 3.482270 2.840896 3.641837 2.760459 2.459351 2.491611 2.448321 2.887606 1.403921 2.464246 1.405400 0.000000 3.224931 2.917174 4.760665 3.335039 5.323320 6.188866 5.101597 6.163224 5.134527 5.024637 2.594891 1.514342 3.887454 2.530188 3.830428 4.400891 0.000000 5.063331 4.962348 6.299741 5.551097 5.996943 6.115286 2.415034 3.959750 5.373887 2.683393 3.415307 2.185037 3.893772 1.093564 2.159962 3.439379 2.732081 0.000000 5.068639 5.890322 5.262265 6.107612 3.765825 2.585349 3.994984 2.447361 2.663085 2.718172 3.444502 3.980600 2.181349 3.456558 2.186485 1.093080 5.493632 4.339542 0.000000 3.307558 2.356519 4.717871 3.636190 5.803806 6.504632 5.624064 6.690680 5.542196 5.567542 3.031606 2.163516 4.342340 3.153121 4.394169 4.914945 1.103099 3.320279 5.992546 0.000000 2.949425 2.983977 4.560818 2.551013 5.138585 6.389835 5.981128 6.906870 5.221439 5.825688 2.835751 2.176206 4.186711 3.358263 4.555600 4.924465 1.103399 3.649421 5.997561 1.771881 0.000000 4.303514 3.962375 5.842896 4.274835 6.177003 6.978539 4.767380 6.185605 5.950045 4.956592 3.465459 2.157381 4.614145 2.612346 4.010190 4.862424 1.101318 2.367285 5.929729 1.794182 1.792584 0.000000 2.341807 1.002214 2.695600 3.275024 5.129359 5.779511 7.843029 8.107078 5.035661 7.332712 3.595538 4.046951 4.591411 5.280635 5.951758 5.698923 3.889598 5.937773 6.558826 3.251007 3.863983 4.919142 0.000000 0.6623722 0.3025129 0.2262485 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= 183 184 184 184 184 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7021 NPrTT= 36420 LenC2= 6215 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.72D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1302.02008395735 -1302.25194183336 -0.231857876008 -1302.33184208244 -0.079900249077 -1298.47651075918 3.855331323263 -1302.41586178414 -3.939351024962 -1302.59318271956 -0.177320935417 -1302.72918942837 -0.136006708819 -1302.62639251986 0.102796908517 -1302.79046997336 -0.164077453500 -1302.86032973479 -0.069859761434 -1302.87584361344 -0.015513878652 -1302.88546606465 -0.009622451207 -1302.88642487202 -0.000958807369 -1302.88653457215 -0.000109700127 -1302.88653945060 -0.000004878454 -1302.88662214174 -0.000082691136 -1302.88662145646 0.000000685274 -1302.88662218448 -0.000000728018 -1302.88662199200 0.000000192478 -1302.88662244438 -0.000000452382 -1302.88662247459 -0.000000030208 -1302.88662247814 -0.000000003547 -1302.88662247825 -0.000000000115 -1302.88662247828 -0.000000000030 -1302.88662247830 -0.000000000015 -1302.88662248 25 1.300591470579e+03 -5.949508811168e+03 1.904198937789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 983040000 MDV= 818281240 LenX= 818281240 LenY= 818244699 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24399538e-01 2.56132214e+00 1.05439705e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.064067816 0.016787441 0.029355912 0.014997907 0.060143972 0.058298801 0.067892511 -0.123475066 0.077163481 0.049413687 0.041070219 -0.167234314 0.004731910 -0.009106407 -0.049299280 -0.001036651 -0.012004664 0.043868975 -0.019833253 0.045538560 0.000011818 -0.010621778 -0.048427570 0.000314623 0.011494400 -0.019554565 0.007419043 -0.011240383 -0.002825909 0.000246494 -0.037566817 0.002619979 0.010989037 0.000599121 0.012770698 -0.002407726 -0.021185405 0.021884433 0.001018814 -0.006496581 0.006498627 0.000142129 0.034462084 0.003547505 -0.000195261 -0.000043330 -0.017542988 -0.000564646 -0.012892622 0.018078540 -0.005922007 -0.004748642 0.000737320 -0.000196166 -0.004798619 -0.002315976 -0.000131990 0.006267355 0.000943535 0.003197902 0.006767282 0.000546194 -0.001532153 -0.005606313 0.000968921 -0.001045528 0.003511953 0.003117199 -0.003497961 0.167234314 0.035222959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.98454452681 -1302.98462238386 -0.000077857052 -1302.98459345380 0.000028930056 -1302.98462396059 -0.000030506791 -1302.98462440854 -0.000000447950 -1302.98462505437 -0.000000645827 -1302.98462524056 -0.000000186190 -1302.98462524974 -0.000000009179 -1302.98462525068 -0.000000000937 -1302.98462525081 -0.000000000130 -1302.98462525096 -0.000000000156 -1302.98462525097 -0.000000000010 -1302.98462525 12 1.298223348293e+03 -5.832101484545e+03 1.847682308761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 983040000 MDV= 818281240 LenX= 818281240 LenY= 818244699 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.359393 -18.842284 -18.840677 -18.839689 -18.839586 -18.833076 -18.821844 -18.820817 -14.251372 -14.250543 -10.039066 -10.029261 -10.028301 -10.007639 -9.994218 -9.987627 -9.932678 -7.949256 -5.968914 -5.967800 -5.966625 -1.152157 -1.150363 -1.040604 -0.998828 -0.996040 -0.950502 -0.938952 -0.886295 -0.811412 -0.798580 -0.724494 -0.703948 -0.687437 -0.656839 -0.594400 -0.571629 -0.541588 -0.530238 -0.515803 -0.510683 -0.508989 -0.505223 -0.493094 -0.477040 -0.465810 -0.451865 -0.450179 -0.434163 -0.427581 -0.410394 -0.396395 -0.385507 -0.379960 -0.326589 -0.316223 -0.313802 -0.308159 -0.304895 -0.301892 -0.295891 -0.294320 -0.289313 -0.288772 -0.279700 -0.276538 -0.273459 -0.183257 -0.169655 -0.156166 -0.117102 -0.109295 -0.100126 -0.053196 -0.014177 0.007971 0.024215 0.029211 0.042586 0.077248 0.087809 0.098996 0.108559 0.114134 0.130333 0.134008 0.143804 0.161488 0.172108 0.199048 0.206338 0.209299 0.223302 0.228651 0.241575 0.269097 0.272274 0.278087 0.289066 0.294385 0.302948 0.309405 0.321630 0.334201 0.340699 0.352364 0.362617 0.376257 0.388914 0.409386 0.426669 0.443496 0.460274 0.474565 0.485297 0.496517 0.505448 0.509921 0.513257 0.526628 0.535781 0.558463 0.566467 0.576961 0.582568 0.588847 0.607275 0.625895 0.634517 0.643973 0.659596 0.668919 0.685184 0.693388 0.705700 0.722118 0.730006 0.736992 0.765461 0.786275 0.803957 0.812572 0.832193 0.838099 0.849454 0.865022 0.880918 0.899626 0.934107 0.975476 0.991207 1.003473 1.041400 1.063097 1.092681 1.115010 1.124643 1.225132 1.257863 1.266385 1.285573 1.330274 1.342780 1.411864 1.516010 1.541794 1.560541 1.687981 1.724661 5.006323 5.025517 5.066431 7.297739 22.191453 22.480597 22.527878 22.591444 22.612092 22.630114 22.721402 31.277797 31.308507 41.319209 41.379258 41.409843 41.416289 41.420525 41.503836 41.521482 191.529345 121.098465 29.116359 29.116570 29.116450 29.116635 29.119140 29.117971 29.117719 22.046902 22.046699 15.953308 15.952617 15.953999 15.955604 15.952649 15.953047 15.954723 18.408918 17.470911 17.477044 17.478796 2.504214 2.503982 2.593074 2.822105 2.819125 2.778493 2.878128 1.607816 1.902008 1.720722 2.223108 2.012775 1.556530 2.596343 1.752492 2.364226 1.945899 1.737851 2.133512 2.071507 1.792272 2.104100 2.122184 2.525148 2.301798 2.364567 1.825339 1.371245 1.341845 1.923994 1.468684 1.184401 1.465497 1.578501 2.131764 2.281270 2.113286 2.243306 2.002934 2.338494 2.353007 2.293813 2.403604 2.449567 2.592795 2.489824 2.360702 2.652576 3.402909 2.691338 1.917987 2.432718 2.909887 2.742408 3.114888 1.551093 2.635788 3.003511 1.397169 1.737417 2.107437 2.377562 2.046676 1.926800 1.455417 1.199804 2.341639 2.591435 2.993209 1.639395 1.453948 1.504858 1.736606 1.392013 1.581149 1.749072 1.846382 1.981663 1.932241 2.311218 1.707339 1.700902 2.479039 2.538612 2.130730 1.867156 1.963937 2.128141 2.517813 2.366164 1.984332 2.192844 2.326485 2.223795 2.626338 2.515224 2.575859 2.263080 2.654051 3.137163 2.420282 2.490922 2.313203 2.482359 2.424845 2.372951 2.365005 2.516561 2.523415 2.432918 2.453539 2.618756 2.418544 2.349978 2.464545 2.492938 2.542886 2.435120 2.707793 2.514360 2.455719 2.566757 2.935769 2.804030 2.641275 2.701551 2.937816 2.817795 2.911634 2.934751 2.970644 2.970536 3.031490 3.267634 2.830265 2.724366 2.842078 3.596502 4.263638 2.999951 4.037174 3.680599 4.467177 4.841881 4.966412 4.842358 5.316675 5.362417 13.828182 13.869400 13.852266 29.714262 57.408813 57.410010 57.413518 57.396458 57.398834 57.394544 57.387704 80.067658 80.067203 105.861166 105.854045 105.851685 105.852036 105.850914 105.839840 105.837929 495.353544 1.298223348293D+03 PT4237.200S 2017-09-20T21:51:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O O O N N C C C C C C C H H H H H H 1.111083 -0.560975 -0.480734 -0.515701 -0.132150 -0.113805 -0.176280 -0.173407 -0.039243 0.019996 -0.562532 0.683848 0.585205 -0.617628 0.502850 -0.527584 -0.831158 0.311686 0.322864 0.291681 0.235403 0.249722 0.416858 0.00000 -18.83308 -18.82184 -18.82082 -14.25137 -14.25054 -10.03907 -10.02926 -10.02830 -10.00764 -9.99422 -9.98763 -9.93268 -7.94926 -5.96891 -5.96780 -5.96663 -1.15216 -1.15036 -1.04060 -0.99883 -0.99604 -0.95050 -0.93895 -0.88629 -0.81141 -0.79858 -0.72449 -0.70395 -0.68744 -0.65684 -0.59440 -0.57163 -0.54159 -0.53024 -0.51580 -0.51068 -0.50899 -0.50522 -0.49309 -0.47704 -0.46581 -0.45187 -0.45018 -0.43416 -0.42758 -0.41039 -0.39639 -0.38551 -0.37996 -0.32659 -0.31622 -0.31380 -0.30816 -0.30489 -0.30189 -0.29589 -0.29432 -0.28931 -0.28877 -0.27970 -0.27654 -0.27346 -0.18326 -0.16966 -0.15617 -0.11710 -0.10930 -0.10013 -0.05320 -0.01418 0.00797 0.02421 0.02921 0.04259 0.07725 0.08781 0.09900 0.10856 0.11413 0.13033 0.13401 0.14380 0.16149 0.17211 0.19905 0.20634 0.20930 0.22330 0.22865 0.24158 0.26910 0.27227 0.27809 0.28907 0.29439 0.30295 0.30940 0.32163 0.33420 0.34070 0.35236 0.36262 0.37626 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0.35340 0.78283 0.95748 0.82964 -0.08037 -0.27592 0.20911 1.17434 0.81396 0.75503 0.61518 0.90232 0.97374 0.75131 0.15457 0.17687 0.18590 1.17414 0.81430 0.72173 0.74654 0.95274 0.84505 0.95492 0.21581 0.13485 0.22872 0.50334 0.18871 0.49560 0.16697 0.49904 0.20449 0.50205 0.22502 0.51016 0.25622 0.46994 0.13731 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O O O N N C C C C C C C H H H H H H 0.997134 -0.563639 -0.476695 -0.460934 -0.153448 -0.154593 -0.179533 -0.174780 0.012789 0.022924 -0.413756 0.609291 0.492276 -0.569653 0.463488 -0.503212 -0.788809 0.307955 0.337426 0.296470 0.272931 0.233619 0.392749 0.00000 -2.64550500e-01 1.77582443e+00 4.17096467e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6724 4.5137 1.0602 4.6850 -128.7668 -107.0873 -106.3512 6.4360 11.5613 3.2500 -14.6984 6.9812 7.7172 6.4360 11.5613 3.2500 10.6907 1.3234 14.6249 -36.1851 11.8457 27.0252 -28.0581 -11.7056 -3.6152 13.8977 -4097.2542 -1701.0402 -326.8954 1.5864 292.4581 -74.3676 39.2780 142.9626 48.0981 -923.4129 -637.2702 -339.5531 81.7307 71.8360 -17.5868 0 -1302.9846253 8.802E-9 7.671E-5 -10.9278962,5.1903379,5.7375583,4.7849752,8.595557,2.4162708 C01 [X(C7H6N2O7S1)] -0.2645505 1.7758244 0.4170965 @ -0.000151797 0.000268667 -0.000159065 -0.000027619 -0.000062668 0.000012021 0.000103714 -0.000177149 0.000098589 -0.000021451 -0.000063858 0.000007890 -0.000049749 0.000052372 0.000006710 0.000040117 0.000212062 -0.000115644 0.000052297 -0.000044216 0.000023378 0.000033359 0.000039258 0.000014890 0.000033677 -0.000318527 0.000096115 -0.000089476 -0.000014628 -0.000051752 0.000056511 0.000059797 0.000003007 -0.000013467 0.000014886 -0.000006869 0.000017865 0.000057224 0.000054912 -0.000001524 -0.000007447 -0.000001792 -0.000044545 -0.000002845 0.000022515 0.000067227 -0.000014301 -0.000024325 0.000051048 -0.000035581 -0.000008038 -0.000001784 -0.000002681 -0.000009531 -0.000023808 -0.000005216 0.000007128 0.000006472 0.000004375 0.000005792 -0.000009831 0.000013587 0.000003423 -0.000011007 0.000027790 0.000007683 -0.000016228 -0.000000900 0.000012965 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s11;s9s11;s12;s10s14;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000176400 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H6N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1490999999999 0 1 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s11;s9s11;s12;s10s14;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21645.inp" -scrdir="/scratch/" chk=000176400-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 000176400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000420 0.000096 0.076611 0.020222 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.069347e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.2111490741 190 444 190 67 67 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 23 23 23 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 0 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s11;s9s11;s12;s10s14;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870071 0.000000 1.613039 2.751969 0.000000 1.608372 2.840305 2.818706 0.000000 3.038445 4.748675 2.761026 3.675866 0.000000 4.285464 5.442175 3.702696 5.462365 2.290755 0.000000 6.866525 6.932162 7.795520 7.558426 6.951125 6.420078 0.000000 6.872953 7.310855 7.385599 7.784070 6.071137 5.005864 2.283435 0.000000 3.220024 4.590592 2.963262 4.259521 1.286600 1.283442 6.075430 5.044387 0.000000 6.179866 6.467454 6.927666 6.999709 5.892093 5.193777 1.287758 1.287171 4.945301 0.000000 1.926356 2.770748 2.960205 2.905924 2.939175 3.608712 4.984238 4.995459 2.551568 4.262522 0.000000 2.881913 3.065165 4.195344 3.474045 4.262450 4.828367 4.190477 4.834742 3.849287 3.812413 1.417000 0.000000 2.894302 3.911965 3.301499 3.969664 2.364333 2.378526 4.776540 4.162788 1.494946 3.764103 1.410768 2.474929 0.000000 4.189658 4.321142 5.324739 4.831850 4.937914 5.046683 2.770505 3.645061 4.284249 2.497422 2.411485 1.420490 2.801058 0.000000 4.688974 5.080447 5.488268 5.534866 4.621915 4.230980 2.380193 2.379635 3.739004 1.493158 2.769562 2.456355 2.396727 1.405319 0.000000 4.211743 4.953867 4.660630 5.217504 3.482270 2.840897 3.641837 2.760459 2.459351 2.491611 2.448321 2.887606 1.403922 2.464246 1.405400 0.000000 3.224930 2.917174 4.760664 3.335038 5.323320 6.188866 5.101597 6.163224 5.134527 5.024637 2.594891 1.514341 3.887453 2.530188 3.830427 4.400890 0.000000 5.063331 4.962349 6.299742 5.551097 5.996944 6.115287 2.415034 3.959750 5.373887 2.683393 3.415308 2.185037 3.893773 1.093565 2.159962 3.439379 2.732081 0.000000 5.068639 5.890322 5.262266 6.107612 3.765826 2.585350 3.994984 2.447361 2.663085 2.718172 3.444502 3.980600 2.181349 3.456558 2.186485 1.093080 5.493632 4.339542 0.000000 3.307558 2.356519 4.717870 3.636189 5.803806 6.504632 5.624064 6.690680 5.542196 5.567543 3.031606 2.163516 4.342340 3.153121 4.394169 4.914945 1.103100 3.320280 5.992546 0.000000 2.949425 2.983977 4.560818 2.551014 5.138586 6.389836 5.981128 6.906870 5.221440 5.825688 2.835752 2.176206 4.186711 3.358263 4.555600 4.924465 1.103399 3.649421 5.997561 1.771881 0.000000 4.303514 3.962375 5.842897 4.274835 6.177003 6.978540 4.767380 6.185605 5.950046 4.956593 3.465459 2.157382 4.614146 2.612347 4.010190 4.862425 1.101319 2.367285 5.929729 1.794183 1.792584 0.000000 2.341808 1.002214 2.695600 3.275024 5.129360 5.779511 7.843029 8.107078 5.035662 7.332712 3.595538 4.046951 4.591412 5.280636 5.951758 5.698923 3.889598 5.937774 6.558826 3.251007 3.863984 4.919142 0.000000 C7H6N2O7S 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 0 0 256.1490999999999 AuxInfo=1/0/N:17,14,16,12,15,13,11,10,9,7,8,5,6,2,3,4,1/E:(10,11)(12,13)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1,15.1,16.1/rA:23SOO1O1O1O1O1O1NNC3C3C3C3C3C3CHHHHHH/rB:s1;s1;s1;;;;;s5s6;s7s8;s1;s11;s9s11;s12;s10s14;s13s15;s12;s14;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6623721 0.3025129 0.2262485 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= 7021 NPrTT= 36420 LenC2= 6215 LenP2D= 20418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.72D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1302.03115354927 -1302.09007338147 -0.058919832203 -1297.09422092972 4.995852451759 -1302.09064822144 -4.996427291723 -1299.74656410567 2.344084115769 -1302.88206884669 -3.135504741017 -1302.79095396612 0.091114880570 -1302.83835446895 -0.047400502836 -1302.97671450969 -0.138360040734 -1302.98230040209 -0.005585892399 -1302.98383994045 -0.001539538359 -1302.98442579466 -0.000585854219 -1302.98449310512 -0.000067310458 -1302.98453084338 -0.000037738253 -1302.98454291080 -0.000012067425 -1302.98454513857 -0.000002227773 -1302.98457025787 -0.000025119293 -1302.98456648171 0.000003776156 -1302.98457061522 -0.000004133507 -1302.98457041981 0.000000195410 -1302.98457069061 -0.000000270804 -1302.98457075598 -0.000000065373 -1302.98457075947 -0.000000003481 -1302.98457075964 -0.000000000171 -1302.98457075963 0.000000000003 -1302.98457075967 -0.000000000039 -1302.98457075969 -0.000000000013 -1302.98457076 27 1.298223612906e+03 -5.832101767340e+03 1.847682434600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120556. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.14D-14 1.39D-09 XBig12= 6.00D+02 1.11D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.14D-14 1.39D-09 XBig12= 9.48D+02 5.40D+00. 69 vectors produced by pass 2 Test12= 1.14D-14 1.39D-09 XBig12= 2.03D+00 1.54D-01. 69 vectors produced by pass 3 Test12= 1.14D-14 1.39D-09 XBig12= 4.50D-03 9.87D-03. 66 vectors produced by pass 4 Test12= 1.14D-14 1.39D-09 XBig12= 1.74D-06 1.17D-04. 26 vectors produced by pass 5 Test12= 1.14D-14 1.39D-09 XBig12= 1.98D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.39D-09 XBig12= 3.40D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.377 -0.969 164.725 5.308 8.439 86.133 397.452 -6.284 459.709 59.849 58.828 236.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1323.700S 2017-09-20T21:57:35.000+02:00 -88.35938 -18.84229 -18.84068 -18.83969 -18.83959 -18.83307 -18.82184 -18.82081 -14.25138 -14.25054 -10.03906 -10.02925 -10.02829 -10.00764 -9.99421 -9.98762 -9.93268 -7.94925 -5.96890 -5.96779 -5.96662 -1.15216 -1.15036 -1.04060 -0.99883 -0.99604 -0.95050 -0.93895 -0.88629 -0.81141 -0.79858 -0.72449 -0.70395 -0.68744 -0.65684 -0.59440 -0.57163 -0.54158 -0.53024 -0.51580 -0.51069 -0.50899 -0.50522 -0.49310 -0.47704 -0.46581 -0.45186 -0.45018 -0.43416 -0.42758 -0.41039 -0.39639 -0.38551 -0.37996 -0.32659 -0.31622 -0.31380 -0.30816 -0.30489 -0.30189 -0.29589 -0.29432 -0.28931 -0.28877 -0.27970 -0.27654 -0.27346 -0.18326 -0.16966 -0.15616 -0.11710 -0.10929 -0.10012 -0.05318 -0.01416 0.00798 0.02422 0.02922 0.04259 0.07725 0.08781 0.09900 0.10856 0.11414 0.13033 0.13401 0.14380 0.16148 0.17211 0.19906 0.20636 0.20932 0.22334 0.22869 0.24160 0.26911 0.27230 0.27811 0.28908 0.29440 0.30294 0.30944 0.32171 0.33422 0.34070 0.35239 0.36262 0.37631 0.38893 0.40940 0.42668 0.44352 0.46029 0.47461 0.48528 0.49652 0.50545 0.50991 0.51324 0.52663 0.53578 0.55846 0.56647 0.57697 0.58257 0.58884 0.60728 0.62589 0.63451 0.64397 0.65958 0.66892 0.68517 0.69339 0.70570 0.72210 0.73002 0.73698 0.76549 0.78629 0.80397 0.81256 0.83223 0.83809 0.84946 0.86501 0.88091 0.89962 0.93411 0.97549 0.99120 1.00349 1.04142 1.06310 1.09269 1.11501 1.12465 1.22516 1.25788 1.26640 1.28558 1.33030 1.34281 1.41189 1.51603 1.54180 1.56057 1.68800 1.72466 5.00629 5.02551 5.06647 7.29775 22.19146 22.48060 22.52788 22.59144 22.61210 22.63012 22.72141 31.27779 31.30850 41.31922 41.37926 41.40984 41.41629 41.42053 41.50383 41.52148 191.52936 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 22 23 S O O O O O O O N N C C C C C C C H H H H H H 0.997245 -0.563667 -0.476730 -0.460974 -0.153459 -0.154581 -0.179531 -0.174778 0.012774 0.022894 -0.413703 0.609236 0.492324 -0.569676 0.463412 -0.503027 -0.788794 0.307914 0.337370 0.296462 0.272919 0.233630 0.392740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O O O N N C C C C C C C 0.997245 -0.170927 -0.476730 -0.460974 -0.153459 -0.154581 -0.179531 -0.174778 0.012774 0.022894 -0.413703 0.609236 0.492324 -0.261762 0.463412 -0.165657 0.014217 0.00000 1.35067337e-01 -1.77994944e+00 4.59339512e-01 1.94377275e+02 -9.69235247e-01 1.64725349e+02 5.30821104e+00 8.43888393e+00 8.61332557e+01 -13.3558 -7.7197 -2.2534 -0.0025 -0.0024 -0.0021 23.6630 46.0313 54.3522 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 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|A|A|A|A|A|A 22.5521 46.0260 54.3431 66.7976 100.7537 115.5777 133.7302 150.9790 165.9115 176.2660 188.6074 202.2964 210.4549 260.2377 291.6090 307.2875 324.7550 336.0321 365.8459 390.9567 430.8743 470.0842 502.3543 516.0208 534.8748 548.0874 602.9612 675.3144 684.9863 717.8841 729.9975 734.4901 834.4924 869.0646 922.8750 932.9356 947.5181 969.5739 990.7536 1022.7353 1057.8705 1072.7832 1099.9372 1182.6482 1204.0821 1214.9173 1246.4376 1358.2158 1381.6300 1393.5351 1404.4310 1417.4145 1435.2153 1457.7384 1483.9071 1572.6668 1604.9582 3004.5832 3094.3982 3113.5797 3176.9705 3187.5907 3470.8595 13.5459 9.4192 11.1908 13.9918 1.2783 5.1255 9.2670 4.2198 1.8677 4.1141 7.7756 8.4499 3.3642 4.4275 6.8106 5.6660 8.4015 6.6861 10.4263 8.3863 6.8251 7.5847 5.2786 7.1409 7.3921 6.3638 5.3163 7.5747 12.3228 4.9164 9.2300 5.8105 14.3936 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