Gaussian 09 GINC-KIMIK2080 CBGUSER 000290036 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.16009999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1,12.3/rA:20S3OO1C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s4;s1s2;s1s4;s5;s5;s8;s9;s10s11;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24329.inp" -scrdir="/scratch/" chk=000290036.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 000290036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 3 6 7 4 6 5 7 8 9 13 14 15 10 16 11 17 12 18 12 19 20 1.4768 1.8613 1.757 1.3862 1.4502 1.4701 1.3429 1.405 1.4055 1.0991 1.0966 1.0749 1.3968 1.0902 1.3963 1.0926 1.399 1.0893 1.399 1.0894 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 4 2 2 5 4 4 8 1 1 1 2 2 13 1 1 4 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 6 5 7 7 8 9 9 2 13 14 13 14 14 4 15 15 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 107.2555 111.7513 89.5878 112.0216 111.5068 117.2953 131.1946 119.8704 120.1968 119.9314 108.1249 113.385 111.375 106.2217 106.0005 111.2717 112.964 119.7939 127.2092 119.8023 120.1355 120.0621 119.9072 119.5414 120.5514 120.1753 119.837 119.9877 120.0836 119.8711 120.0453 120.0998 119.9443 119.9559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 7 7 3 3 6 6 6 6 4 4 4 2 2 7 7 2 2 5 5 4 4 9 9 4 4 8 8 5 5 16 16 5 5 17 17 8 8 18 18 9 9 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 7 7 7 7 4 4 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 13 14 2 13 14 4 15 4 15 5 7 1 13 14 8 9 8 9 1 15 1 15 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 112.2579 -5.2449 -131.6652 -0.4367 -117.9395 115.6402 -108.4686 69.5914 -0.0166 178.0434 178.5411 -0.8781 0.788 122.8056 -118.7381 -156.9746 23.4603 22.3396 -157.2255 0.5196 -177.3665 -178.7624 3.3515 -179.383 0.7315 0.1833 -179.7022 179.3161 -0.7221 -0.2487 179.7131 0.0006 179.9365 179.8862 -0.1779 0.13 -179.832 -179.8314 0.2066 -0.1198 179.8745 179.9444 -0.0613 0.0541 -179.9401 -179.9839 0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3951 LenP2D= 13614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 9.50D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00327 0.01615 0.01772 0.01902 0.02030 0.02070 0.02095 0.02103 0.02109 0.02114 0.02122 0.02128 0.02342 0.04122 0.06737 0.07854 0.08443 0.10202 0.11477 0.15592 0.15997 0.16000 0.16001 0.16007 0.16189 0.18673 0.21238 0.22006 0.22021 0.23645 0.24783 0.24875 0.26492 0.26602 0.33727 0.34047 0.34526 0.34797 0.34842 0.34878 0.34890 0.35662 0.36328 0.37201 0.41658 0.41674 0.45123 0.45315 0.45919 0.45965 0.47330 0.54784 0.56753 RFO step: Lambda=-5.35600588D-07. 1 2 3 0.00237846 0.00000284 0.00000000 0.00000267 0.00000146 0.00000146 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 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 3.15311 3.78830 3.54623 2.67662 2.73793 2.78711 2.58208 2.68715 2.68578 2.07600 2.08365 2.05506 2.66173 2.06948 2.66556 2.06666 2.67575 2.06970 2.67174 2.06973 2.07004 1.90377 1.87092 1.45611 1.95565 1.99201 2.03439 2.25662 2.10545 2.09622 2.08151 1.89516 1.87723 1.83007 1.92181 1.92608 2.00784 2.00171 2.04597 2.22341 2.09890 2.09706 2.08710 2.09851 2.07919 2.10547 2.09906 2.08953 2.09456 2.09897 2.08904 2.09518 2.08940 2.09583 2.09795 1.50958 -0.56973 -2.71479 -0.33986 -2.41917 1.71896 -1.62601 1.36159 0.25868 -3.03691 2.97923 -0.17992 0.36229 2.41338 -1.63454 2.93832 -0.19912 -0.18298 2.96277 -0.11575 -3.08482 3.00514 0.03607 3.13815 -0.02099 -0.00756 3.11649 -3.14125 0.00455 0.00444 -3.13295 0.00446 3.13795 -3.11968 0.01380 0.00178 -3.13947 3.13911 -0.00214 0.00181 3.13841 -3.13165 0.00495 -0.00494 -3.14153 3.13631 -0.00028 0.00023 -0.00020 -0.00026 -0.00001 0.00024 -0.00004 0.00012 0.00003 0.00003 0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00009 0.00005 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00004 0.00001 -0.00003 -0.00003 0.00005 0.00004 -0.00009 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00135 -0.00175 -0.00040 0.00080 0.00003 0.00036 0.00015 0.00005 0.00006 -0.00004 -0.00003 -0.00009 -0.00002 0.00005 -0.00003 0.00008 0.00001 -0.00003 0.00001 0.00002 -0.00148 0.00002 0.00047 -0.00011 0.00018 -0.00021 0.00003 0.00034 -0.00023 -0.00011 -0.00005 -0.00062 0.00150 -0.00003 -0.00034 -0.00039 0.00021 0.00048 -0.00053 0.00003 0.00015 -0.00019 0.00008 -0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00007 -0.00004 -0.00001 0.00003 -0.00003 0.00087 0.00127 0.00123 0.00065 0.00105 0.00101 0.00103 0.00205 -0.00039 0.00063 0.00021 0.00046 -0.00080 -0.00159 -0.00238 -0.00076 -0.00057 -0.00105 -0.00086 0.00017 -0.00110 0.00047 -0.00080 0.00019 -0.00012 0.00001 -0.00030 -0.00028 -0.00025 -0.00010 -0.00007 -0.00001 -0.00016 0.00030 0.00015 0.00019 0.00005 0.00016 0.00002 0.00010 -0.00006 0.00025 0.00009 -0.00019 -0.00003 -0.00005 0.00011 0.00035 -0.00053 -0.00029 0.00015 0.00025 -0.00023 -0.00007 -0.00012 0.00002 -0.00003 0.00002 0.00009 0.00008 0.00007 -0.00001 0.00005 0.00002 0.00001 0.00007 0.00001 0.00000 0.00018 0.00021 0.00013 -0.00027 0.00017 0.00015 -0.00032 -0.00023 0.00014 0.00009 0.00010 -0.00011 0.00026 -0.00005 -0.00018 0.00001 -0.00013 0.00035 -0.00026 -0.00004 -0.00008 0.00012 -0.00005 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00006 -0.00003 -0.00003 0.00006 0.00014 0.00020 0.00011 -0.00012 -0.00006 -0.00015 0.00013 -0.00008 0.00035 0.00014 0.00064 0.00051 -0.00021 -0.00031 -0.00047 -0.00216 -0.00265 -0.00201 -0.00250 -0.00053 -0.00036 -0.00069 -0.00052 -0.00041 -0.00029 0.00007 0.00019 0.00051 0.00047 0.00003 -0.00001 0.00001 0.00018 -0.00011 0.00005 -0.00021 0.00004 -0.00017 0.00008 -0.00019 0.00012 -0.00035 -0.00005 0.00029 -0.00002 0.00003 -0.00027 0.00049 -0.00188 -0.00204 -0.00025 0.00105 -0.00020 0.00028 0.00003 0.00007 0.00003 -0.00002 0.00006 -0.00001 0.00005 0.00004 0.00002 0.00010 0.00002 0.00004 0.00002 0.00002 -0.00130 0.00024 0.00060 -0.00037 0.00035 -0.00006 -0.00029 0.00011 -0.00009 -0.00002 0.00005 -0.00073 0.00176 -0.00007 -0.00053 -0.00038 0.00009 0.00084 -0.00078 0.00000 0.00007 -0.00007 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00004 0.00101 0.00147 0.00134 0.00054 0.00100 0.00087 0.00116 0.00197 -0.00004 0.00078 0.00085 0.00096 -0.00101 -0.00190 -0.00285 -0.00292 -0.00322 -0.00306 -0.00336 -0.00037 -0.00146 -0.00023 -0.00132 -0.00022 -0.00041 0.00007 -0.00011 0.00023 0.00022 -0.00006 -0.00008 0.00000 0.00002 0.00018 0.00020 -0.00003 0.00009 -0.00001 0.00010 -0.00009 0.00006 -0.00011 0.00004 0.00010 -0.00005 -0.00001 -0.00016 3.15360 3.78642 3.54419 2.67637 2.73898 2.78690 2.58237 2.68719 2.68585 2.07603 2.08363 2.05513 2.66172 2.06953 2.66560 2.06669 2.67585 2.06972 2.67178 2.06975 2.07006 1.90246 1.87116 1.45671 1.95528 1.99236 2.03433 2.25634 2.10556 2.09613 2.08149 1.89521 1.87649 1.83183 1.92174 1.92556 2.00746 2.00180 2.04681 2.22263 2.09889 2.09713 2.08703 2.09854 2.07917 2.10546 2.09910 2.08953 2.09453 2.09896 2.08903 2.09520 2.08936 2.09583 2.09798 1.51059 -0.56826 -2.71345 -0.33932 -2.41817 1.71982 -1.62484 1.36357 0.25864 -3.03613 2.98008 -0.17896 0.36128 2.41148 -1.63739 2.93540 -0.20234 -0.18604 2.95941 -0.11612 -3.08627 3.00491 0.03475 3.13793 -0.02139 -0.00748 3.11638 -3.14102 0.00477 0.00438 -3.13302 0.00446 3.13797 -3.11950 0.01400 0.00176 -3.13938 3.13910 -0.00204 0.00172 3.13847 -3.13176 0.00499 -0.00484 -3.14158 3.13630 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000053 0.008770 0.002379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.932146e-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 1 1 1 2 2 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 3 6 7 4 6 5 7 8 9 13 14 15 10 16 11 17 12 18 12 19 20 1.6686 2.0047 1.8766 1.4164 1.4489 1.4749 1.3664 1.422 1.4213 1.0986 1.1026 1.0875 1.4085 1.0951 1.4106 1.0936 1.4159 1.0952 1.4138 1.0953 1.0954 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0|-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 3 3 6 4 2 2 5 4 4 8 1 1 1 2 2 13 1 1 4 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 7 6 5 7 7 8 9 9 2 13 14 13 14 14 4 15 15 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 109.0778 107.1958 83.429 112.0505 114.1338 116.5619 129.295 120.6332 120.1048 119.2616 108.5847 107.5571 104.8555 110.1117 110.3565 115.0408 114.6896 117.2255 127.3923 120.258 120.1525 119.5819 120.2359 119.129 120.6347 120.2674 119.7215 120.0095 120.2619 119.6932 120.0449 119.7137 120.0822 120.2034 -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 = 0.0001|-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|-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 3 3 7 7 7 3 3 6 6 6 6 4 4 4 2 2 7 7 2 2 5 5 4 4 9 9 4 4 8 8 5 5 16 16 5 5 17 17 8 8 18 18 9 9 19 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 4 4 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 13 14 2 13 14 4 15 4 15 5 7 1 13 14 8 9 8 9 1 15 1 15 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 86.4925 -32.6431 -155.5461 -19.4724 -138.6081 98.4889 -93.1633 78.0136 14.8212 -174.002 170.6975 -10.3087 20.7574 138.2764 -93.6524 168.3533 -11.4087 -10.4838 169.7542 -6.6319 -176.7469 172.1816 2.0666 179.803 -1.2024 -0.433 178.5615 -179.9803 0.2605 0.2545 -179.5047 0.2556 179.791 -178.7447 0.7908 0.1022 -179.8782 179.8577 -0.1227 0.1039 179.8177 -179.4302 0.2836 -0.2829 -179.9963 179.6974 -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|-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 0 172.16009999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1,12.3/rA:20S3OO1C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s4;s1s2;s1s4;s5;s5;s8;s9;s10s11;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.691942 0.000000 1.476818 3.595277 0.000000 2.594531 1.386209 3.533238 0.000000 4.049551 2.361542 4.913351 1.470074 0.000000 1.861260 1.450151 2.697409 2.352019 3.667368 0.000000 1.756979 2.330755 2.681618 1.342936 2.562246 2.550336 0.000000 4.788710 3.634833 5.684758 2.488510 1.405043 4.807345 3.091425 0.000000 5.012796 2.734032 5.754159 2.492991 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-0.25299 0.49998 0.37913 0.14202 -0.14326 3.11372 0.08987 0.05232 2.94819 -0.69638 0.39999 -2.30057 0.49089 -0.11519 0.00894 -0.01956 -0.00255 -0.01848 -0.06444 0.09291 0.01808 -0.00962 -0.10474 -0.02463 0.01010 -0.07559 -0.02166 -0.00324 -0.00685 -0.00388 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74109 1.22726 0.97847 1.00496 1.14006 0.70161 1.79717 1.79513 1.80425 0.20949 0.21006 0.20819 0.70426 0.67789 0.79305 0.37981 0.42383 0.39431 1.13233 0.85933 0.94855 0.89260 1.02282 1.10837 1.30881 0.19057 0.31756 0.46237 1.13258 0.85913 0.95443 1.04917 1.16533 1.19199 1.03005 0.46156 0.50307 0.34311 1.17449 0.81379 0.78722 0.26319 0.94549 0.79554 0.79258 -0.12132 -0.04780 0.18953 1.17431 0.81388 0.75804 0.41605 0.88851 0.93024 0.81200 -0.10763 -0.19584 0.17137 1.17440 0.81396 0.74646 0.76556 0.69587 0.91793 1.00262 0.05391 0.12228 0.25415 1.17412 0.81413 0.73082 0.67912 0.86111 0.96283 0.89663 0.04067 0.27257 0.31040 1.17436 0.81400 0.75349 0.54786 0.93304 0.91678 0.77651 0.07723 0.15439 0.22750 1.17436 0.81401 0.75403 0.54655 0.93474 0.92441 0.76472 0.05562 0.16265 0.21430 1.17438 0.81411 0.75607 0.51085 0.92599 0.92486 0.77180 0.01765 0.11245 0.22337 1.17438 0.81412 0.75595 0.51681 0.92683 0.92450 0.77118 0.00679 0.10752 0.23005 1.17440 0.81413 0.75841 0.51505 0.94791 0.90446 0.76290 0.15292 -0.00898 0.20927 0.50505 0.20323 0.51137 0.22406 0.50759 0.19005 0.51836 0.24102 0.51314 0.21790 0.51820 0.24555 0.51810 0.24511 0.51808 0.24470 -3.8386 0.8832 2.4806 4.6550 -84.8081 -68.5476 -82.3586 7.9510 11.8872 -3.6367 -6.2367 10.0239 -3.7872 7.9510 11.8872 -3.6367 -194.5605 6.5812 4.0783 -24.2045 37.6203 42.2237 -27.6559 10.2739 -0.6050 1.7723 -3318.4976 -472.0146 -172.5779 169.0343 188.2626 33.4092 -0.5488 5.3752 17.6180 -547.6922 -613.0157 -115.4236 -33.8794 1.2771 25.2212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1,12.3/rA:20S3OO1C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s4;s1s2;s1s4;s5;s5;s8;s9;s10s11;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.822989 0.000000 1.668553 3.630234 0.000000 2.744199 1.416404 3.598272 0.000000 4.192710 2.426874 4.895535 1.474873 0.000000 2.004680 1.448852 2.998231 2.376179 3.708521 0.000000 1.876582 2.367283 2.856050 1.366380 2.568034 2.584435 0.000000 4.906382 3.739811 5.474355 2.516850 1.421980 4.891084 3.076302 0.000000 5.200621 2.778916 5.904216 2.509585 1.421253 4.198941 3.809223 2.453100 0.000000 6.305620 4.873760 6.826729 3.806792 2.454480 6.141783 4.480624 1.408526 2.826544 0.000000 6.538320 4.185406 7.175999 3.803613 2.455331 5.609400 5.012726 2.826703 1.410553 2.447111 0.000000 7.012942 5.057437 7.580017 4.313614 2.838752 6.447372 5.288306 2.449356 2.449204 1.415947 1.413823 0.000000 2.560131 2.097767 3.017423 3.220399 4.468840 1.098572 3.464422 5.678626 4.814742 6.889658 6.200048 7.116800 0.000000 2.523474 2.103895 3.834921 2.924765 4.163920 1.102619 3.081179 5.353670 4.552865 6.564482 5.933582 6.814831 1.856888 0.000000 2.563489 3.407879 3.325289 2.203259 2.974018 3.651233 1.087493 2.965118 4.356306 4.326434 5.375505 5.368770 4.509939 4.078107 0.000000 4.604947 4.118784 5.092202 2.742649 2.187635 5.037690 2.783279 1.095124 3.448652 2.169382 3.921648 3.438330 5.848308 5.527603 2.312852 0.000000 5.127852 2.397906 5.870051 2.712399 2.174675 3.749894 4.069201 3.440509 1.093632 3.920125 2.181242 3.443703 4.240077 4.035897 4.824277 4.348631 0.000000 6.997739 5.852435 7.443935 4.685681 3.445045 7.056341 5.149885 2.170979 3.921764 1.095236 3.440337 2.180755 7.819957 7.487208 4.786203 2.492189 5.015329 0.000000 7.366388 4.813053 8.006215 4.680244 3.445566 6.218083 5.956782 3.921953 2.172513 3.440945 1.095256 2.179239 6.716234 6.482855 6.401287 5.016867 2.510390 4.347353 0.000000 8.104546 6.122722 8.641959 5.409031 3.934168 7.524316 6.365516 3.440932 3.441957 2.181686 2.181073 1.095418 8.173158 7.873284 6.390396 4.340546 4.350442 2.512797 2.513268 0.000000 2.3137151 0.4108802 0.3662952 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3938 LenP2D= 13504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -895.065019068730 -894.603788462007 0.461230606724 -895.170541571267 -0.566753109260 -895.269164826237 -0.098623254970 -895.382776688973 -0.113611862736 -895.382045920431 0.000730768542 -895.387859379653 -0.005813459222 -895.388197196705 -0.000337817052 -895.388227705499 -0.000030508794 -895.388230419578 -0.000002714080 -895.388278110617 -0.000047691039 -895.388277431127 0.000000679490 -895.388278303838 -0.000000872711 -895.388278314059 -0.000000010221 -895.388278353929 -0.000000039870 -895.388278355322 -0.000000001394 -895.388278355349 -0.000000000027 -895.388278355348 0.000000000001 -895.388278355351 -0.000000000003 -895.388278355 19 8.932423934596e+02 -3.603401139469e+03 1.066200952285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51024069e+00 3.47469158e-01 9.75950998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015042751 -0.008815619 0.153057157 -0.007933565 0.015436317 -0.000034773 0.091217176 -0.015085710 -0.156105252 -0.028197498 0.008271151 -0.000414413 0.010234802 -0.006524386 -0.000759656 -0.016473080 0.037403106 0.008150501 -0.029164064 -0.014324437 -0.001404290 0.001524730 -0.007124072 0.000550944 0.004785484 0.010489835 -0.001851427 -0.003471304 -0.009792381 0.002300934 -0.003599602 0.008101509 -0.002776666 -0.012122573 0.000252181 -0.000915770 0.010465496 -0.005817047 -0.003324564 0.004357330 -0.002122388 0.003048572 -0.000948704 -0.007803067 -0.001175070 0.001737611 -0.002608340 0.001737516 0.000643893 0.000187909 0.000115515 -0.002145599 -0.003335430 0.001121415 -0.001845832 0.003273374 -0.001243896 -0.004021952 -0.000062506 -0.000076780 0.156105252 0.032042795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.433509704786 -895.433818714414 -0.000309009627 -895.433816262308 0.000002452106 -895.433819721113 -0.000003458806 -895.433820593971 -0.000000872858 -895.433823947748 -0.000003353777 -895.433823768518 0.000000179230 -895.433823997453 -0.000000228935 -895.433824079115 -0.000000081662 -895.433824156849 -0.000000077733 -895.433824159276 -0.000000002427 -895.433824159325 -0.000000000049 -895.433824159357 -0.000000000032 -895.433824159360 -0.000000000003 -895.433824159 14 8.919887414250e+02 -3.562396444171e+03 1.046623991260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -88.196354 -18.829878 -18.728535 -10.001783 -9.990486 -9.943128 -9.932930 -9.927843 -9.925193 -9.924350 -9.923745 -9.923153 -7.792678 -5.813278 -5.811337 -5.805547 -1.012608 -0.878466 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74120 1.22709 0.98094 1.00410 1.13642 0.79777 1.79610 1.79389 1.79969 0.21051 0.21108 0.20898 0.67662 0.64459 0.73062 0.50450 0.45572 0.43874 1.13237 0.85931 0.95063 0.90012 1.02006 1.11049 1.29073 0.19645 0.33814 0.44442 1.13289 0.85898 0.97580 1.03352 1.21722 1.13116 0.89335 0.53186 0.49800 0.33612 1.17454 0.81383 0.78601 0.28257 0.92871 0.78352 0.79503 -0.14964 -0.02633 0.16738 1.17434 0.81391 0.75620 0.44125 0.88045 0.93213 0.80060 -0.10743 -0.23903 0.22154 1.17451 0.81404 0.74326 0.76172 0.71023 0.86085 0.97694 0.06209 0.14970 0.23325 1.17432 0.81414 0.72636 0.73258 0.80662 0.94090 0.87396 0.06655 0.27116 0.30495 1.17439 0.81402 0.75345 0.55781 0.92680 0.92620 0.75630 0.07491 0.12984 0.23395 1.17439 0.81403 0.75401 0.55849 0.92612 0.93590 0.74591 0.04942 0.15723 0.22869 1.17441 0.81413 0.75592 0.52368 0.91696 0.93422 0.75438 0.01473 0.10286 0.23759 1.17441 0.81414 0.75567 0.52853 0.91952 0.93241 0.75357 0.01432 0.08894 0.24186 1.17444 0.81416 0.75850 0.52874 0.94204 0.90916 0.74478 0.14890 -0.02745 0.23557 0.50555 0.21401 0.50760 0.23382 0.50464 0.22314 0.51601 0.25413 0.51240 0.21941 0.51522 0.25128 0.51528 0.25150 0.51515 0.24993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C C C C C H H H H H H H H 0.641437 -0.242711 -0.608911 0.444353 0.326032 -0.486598 -0.711538 -0.347680 -0.344186 -0.228910 -0.223380 -0.228836 0.280443 0.258586 0.272213 0.229853 0.268192 0.233502 0.233214 0.234924 0.00000 -1.41054066e+00 6.92147266e-01 1.22359580e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5852 1.7593 3.1101 5.0618 -79.8411 -69.7031 -83.8385 11.2556 12.0652 -3.8710 -2.0468 8.0911 -6.0443 11.2556 12.0652 -3.8710 -171.8454 11.8112 4.0158 -34.7332 50.6379 35.0307 -27.1734 11.2533 6.5455 -9.3208 -3229.2908 -528.6794 -177.6648 231.7762 151.5402 64.5590 -7.4496 -9.8268 8.6341 -586.1264 -628.1378 -129.9683 -49.5568 13.6021 35.1976 0 -895.4338242 4.102E-9 1.149E-4 -1.5217771,6.0155597,-4.4937826,8.3682593,8.9702026,-2.8779599 C01 [X(C9H8O2S1)] -1.4105407 0.6921473 1.2235958 @ -0.000394324 0.000195402 0.000207215 -0.000240301 0.000035917 -0.000059208 0.000067110 -0.000060115 -0.000213597 -0.000157285 0.000097265 -0.000033481 0.000084192 -0.000054915 -0.000008434 0.000291674 -0.000288613 0.000084863 0.000449741 0.000016630 -0.000011176 -0.000010155 0.000010941 0.000002091 -0.000004258 0.000023559 0.000012689 0.000028490 -0.000031546 -0.000000181 -0.000002551 0.000008896 0.000004933 -0.000034083 0.000015308 -0.000013821 0.000024740 0.000007640 0.000015485 -0.000010877 0.000054850 -0.000014881 -0.000068189 -0.000006298 0.000024570 -0.000011403 -0.000020449 0.000001804 0.000003669 0.000001993 0.000000274 -0.000004679 -0.000010099 0.000004723 -0.000001593 0.000008119 -0.000007125 -0.000009917 -0.000004485 0.000003257 172.16009999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1,12.3/rA:20S3OO1C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s4;s1s2;s1s4;s5;s5;s8;s9;s10s11;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290036 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.16009999999994 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1,12.3/rA:20S3OO1C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s4;s1s2;s1s4;s5;s5;s8;s9;s10s11;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24985.inp" -scrdir="/scratch/" chk=000290036-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 000290036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000484 0.000119 0.025244 0.009223 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.922542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 728.3498776871 144 332 144 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16009999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1,12.3/rA:20S3OO1C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s4;s1s2;s1s4;s5;s5;s8;s9;s10s11;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.822990 0.000000 1.668554 3.630235 0.000000 2.744200 1.416403 3.598272 0.000000 4.192710 2.426874 4.895535 1.474873 0.000000 2.004680 1.448852 2.998231 2.376179 3.708521 0.000000 1.876582 2.367282 2.856050 1.366380 2.568034 2.584435 0.000000 4.906382 3.739810 5.474354 2.516850 1.421980 4.891084 3.076302 0.000000 5.200621 2.778915 5.904216 2.509585 1.421253 4.198942 3.809224 2.453101 0.000000 6.305621 4.873759 6.826729 3.806792 2.454479 6.141783 4.480624 1.408527 2.826544 0.000000 6.538320 4.185406 7.175999 3.803612 2.455331 5.609400 5.012726 2.826703 1.410552 2.447110 0.000000 7.012942 5.057436 7.580017 4.313614 2.838752 6.447372 5.288306 2.449357 2.449204 1.415946 1.413824 0.000000 2.560130 2.097768 3.017424 3.220398 4.468841 1.098572 3.464422 5.678626 4.814743 6.889658 6.200049 7.116800 0.000000 2.523474 2.103895 3.834922 2.924765 4.163920 1.102619 3.081178 5.353670 4.552866 6.564482 5.933582 6.814832 1.856887 0.000000 2.563490 3.407880 3.325290 2.203260 2.974018 3.651234 1.087494 2.965117 4.356306 4.326434 5.375505 5.368770 4.509940 4.078108 0.000000 4.604947 4.118783 5.092202 2.742650 2.187634 5.037690 2.783279 1.095124 3.448652 2.169382 3.921647 3.438330 5.848308 5.527604 2.312852 0.000000 5.127853 2.397905 5.870051 2.712399 2.174674 3.749894 4.069200 3.440508 1.093631 3.920124 2.181242 3.443703 4.240077 4.035898 4.824277 4.348630 0.000000 6.997740 5.852435 7.443935 4.685682 3.445045 7.056341 5.149885 2.170980 3.921764 1.095237 3.440337 2.180755 7.819957 7.487209 4.786203 2.492189 5.015329 0.000000 7.366388 4.813053 8.006215 4.680244 3.445567 6.218084 5.956783 3.921953 2.172513 3.440944 1.095257 2.179239 6.716235 6.482856 6.401288 5.016866 2.510390 4.347353 0.000000 8.104546 6.122721 8.641958 5.409031 3.934168 7.524316 6.365516 3.440933 3.441957 2.181685 2.181072 1.095417 8.173158 7.873284 6.390396 4.340545 4.350441 2.512797 2.513268 0.000000 C9H8O2S 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 0 172.16009999999994 AuxInfo=1/0/N:12,10,11,8,9,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.1,12.3/rA:20S3OO1C3C3CC3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;s4;s1s2;s1s4;s5;s5;s8;s9;s10s11;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.3137152 0.4108801 0.3662952 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= 4278 NPrTT= 21596 LenC2= 3938 LenP2D= 13504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -895.076399207761 -894.095684057393 0.980715150368 -895.032618469936 -0.936934412543 -895.360441066786 -0.327822596850 -895.423152106236 -0.062711039450 -895.403725293092 0.019426813144 -895.377756957068 0.025968336024 -895.429848884165 -0.052091927096 -895.433753349542 -0.003904465378 -895.433790635297 -0.000037285755 -895.433792626893 -0.000001991596 -895.433830891199 -0.000038264306 -895.433830679718 0.000000211481 -895.433830879964 -0.000000200246 -895.433831047749 -0.000000167785 -895.433831104773 -0.000000057024 -895.433831105748 -0.000000000975 -895.433831105782 -0.000000000034 -895.433831105818 -0.000000000036 -895.433831105806 0.000000000012 -895.433831106 20 8.919887106940e+02 -3.562396405109e+03 1.046623985622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032363. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 5.33D+02 1.38D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 1.55D+02 3.16D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.19D+00 1.95D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.38D-03 4.83D-03. 50 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 2.97D-07 5.77D-05. 11 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 2.78D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 2.23D-15 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.084 6.968 120.959 -2.492 0.288 65.381 383.890 57.216 286.681 -22.799 -8.040 137.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617.100S 2018-04-12T19:58:08.000+02:00 -88.19635 -18.82988 -18.72854 -10.00178 -9.99049 -9.94313 -9.93293 -9.92784 -9.92519 -9.92435 -9.92375 -9.92315 -7.79268 -5.81328 -5.81134 -5.80555 -1.01261 -0.87847 -0.80014 -0.74395 -0.71806 -0.69312 -0.67755 -0.59820 -0.58101 -0.55561 -0.52813 -0.49462 -0.46035 -0.45485 -0.43972 -0.41701 -0.40562 -0.39308 -0.37902 -0.37505 -0.36270 -0.34403 -0.33089 -0.32793 -0.32061 -0.31591 -0.25520 -0.24425 -0.21954 -0.20586 -0.18291 -0.09357 -0.05686 -0.05401 -0.02061 -0.00428 0.01842 0.03306 0.08516 0.08836 0.09736 0.10505 0.12008 0.12775 0.14498 0.15276 0.17391 0.18828 0.19340 0.20591 0.21660 0.22838 0.23497 0.23923 0.26443 0.26572 0.27284 0.29013 0.29449 0.31492 0.32170 0.32802 0.34223 0.35228 0.35980 0.37946 0.38569 0.39053 0.39610 0.40578 0.41994 0.42575 0.43431 0.45988 0.47071 0.48582 0.51513 0.52081 0.54070 0.57211 0.58820 0.60447 0.62235 0.64795 0.66381 0.68764 0.69890 0.71096 0.73213 0.75187 0.80103 0.82973 0.84859 0.87954 0.90232 0.92197 0.93469 0.95486 0.96019 1.02488 1.03990 1.06360 1.09093 1.12298 1.14935 1.20578 1.22127 1.28152 1.32299 1.39607 1.47035 1.70773 5.05926 5.10047 5.10938 7.37643 22.25018 22.45591 22.48540 22.53712 22.57188 22.62146 22.66489 22.68818 22.75709 41.42119 41.50983 191.61675 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 S O O C C C C C C C C C H H H H H H H H 0.641397 -0.242699 -0.608911 0.444346 0.326134 -0.486621 -0.711478 -0.347745 -0.344220 -0.228908 -0.223364 -0.228863 0.280452 0.258598 0.272185 0.229839 0.268213 0.233499 0.233209 0.234936 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 C C C C C C C C C 0.641397 -0.242699 -0.608911 0.444346 0.326134 0.052429 -0.439293 -0.117905 -0.076007 0.004591 0.009845 0.006074 0.00000 1.42490391e+00 6.07176790e-01 -1.25171143e+00 1.98083877e+02 6.96817358e+00 1.20959486e+02 -2.49209247e+00 2.87521478e-01 6.53806837e+01 -10.6112 -3.0615 -0.0007 0.0006 0.0014 5.1012 28.1120 65.0997 124.6337 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 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