Gaussian 09 GINC-KIMIK2075 CBGUSER 000276222 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1588999999999 0 1 AuxInfo=1/0/N:14,13,11,8,7,12,6,10,9,3,5,2,4,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,11.1,13.1/rA:24SOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s4s9;s9;s5s11;s10;s12s13;s6;s7;s7;s8;s8;s11;s2;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1943.inp" -scrdir="/scratch/" chk=000276222.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 000276222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 7 9 6 21 8 24 10 12 7 8 15 16 17 18 19 10 11 13 12 20 14 14 22 23 1.8007 1.7449 1.4263 0.9827 1.43 0.9797 1.2086 1.209 1.5267 1.546 1.1188 1.1142 1.1161 1.1072 1.1036 1.5016 1.3391 1.4977 1.4928 1.0951 1.5008 1.3332 1.0937 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 7 6 8 2 2 2 7 7 8 1 1 1 6 6 16 3 3 3 6 6 18 1 1 10 4 4 9 9 9 12 5 5 11 10 10 14 12 12 13 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 21 24 7 8 15 8 15 15 6 16 17 16 17 17 6 18 19 18 19 19 10 11 11 9 13 13 12 20 20 11 14 14 14 22 22 13 23 23 108.1023 111.9856 110.5052 112.1721 109.3899 101.8676 112.2284 110.0421 110.6799 111.3637 111.4021 106.5741 111.3344 110.3254 105.5743 109.4531 103.1862 110.7709 112.6681 111.2321 109.2639 120.4688 117.9985 121.4213 122.9007 121.5739 115.4915 121.887 123.5857 114.5273 122.33 121.8224 115.839 121.8803 114.7251 123.3845 121.6015 115.0356 123.3629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 9 9 9 7 7 21 21 21 24 24 24 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 1 1 11 11 1 1 10 10 4 4 9 9 9 9 20 20 5 5 11 11 10 10 22 22 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 9 9 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 6 16 17 10 11 7 8 15 6 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 4 13 4 13 12 20 12 20 14 22 14 22 5 14 5 14 13 23 13 23 12 23 12 23 -79.979 44.9737 159.6519 -26.9235 156.8596 -70.1938 55.011 172.1737 -74.0935 165.738 48.9127 40.3282 -84.6624 158.4621 -83.3019 151.7075 34.832 152.9753 27.9847 -88.8907 170.9662 -74.8482 48.234 -63.8615 50.3241 173.4063 59.5042 173.6898 -63.228 -10.6519 171.4394 165.4336 -12.4751 178.0853 -2.0244 1.9063 -178.2033 -165.7015 13.1773 12.2375 -168.8836 -171.9362 9.1129 8.1642 -170.7867 171.6601 -8.278 -9.3831 170.6788 -1.4158 178.517 179.8038 -0.2634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5340 LenP2D= 17809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.47D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00338 0.00655 0.00771 0.00943 0.01221 0.01349 0.01523 0.01800 0.01934 0.02067 0.02161 0.02632 0.04078 0.04159 0.04319 0.04762 0.04888 0.04992 0.05543 0.05905 0.07648 0.11346 0.11743 0.13497 0.13896 0.15491 0.15965 0.15998 0.16022 0.16334 0.17603 0.19239 0.21455 0.21928 0.22345 0.23610 0.24119 0.24574 0.24972 0.25010 0.25450 0.27991 0.29528 0.30585 0.31350 0.31670 0.31907 0.31981 0.32089 0.32732 0.32892 0.33283 0.34207 0.34375 0.34422 0.34540 0.41290 0.42264 0.45373 0.50850 0.51410 0.54623 0.58006 0.81810 1.00336 RFO step: Lambda=-7.42500372D-08. 1 2 3 0.00154548 0.00000110 0.00000000 0.00000078 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A38 A39 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 D48 D49 D50 D51 D52 D53 3.60262 3.44823 2.77975 1.87725 2.77900 1.87111 2.39826 2.41129 2.91129 2.92280 2.09257 2.07384 2.08573 2.08736 2.09386 2.85322 2.60534 2.81424 2.79350 2.07108 2.81574 2.57884 2.07014 2.07037 1.82465 1.89582 1.90803 1.96887 1.92665 1.80596 1.97426 1.87253 1.90615 1.96328 1.86584 1.80649 1.96633 1.91976 1.93538 1.94548 1.82999 1.95736 1.92477 1.90266 1.90235 2.12081 2.06481 2.08788 2.14357 2.09349 2.04538 2.13575 2.12363 2.02361 2.11859 2.11059 2.05366 2.13059 2.00984 2.14225 2.10791 2.03388 2.14140 -1.34386 0.82332 2.86788 -0.75371 2.53757 -1.13832 1.08939 3.12706 -1.31935 2.88139 0.81958 1.00146 -1.10905 3.00522 -1.20096 2.97172 0.80280 2.97899 0.86849 -1.30044 3.03092 -1.22706 0.86089 -1.02752 0.99768 3.08563 1.05647 3.08168 -1.11356 -0.00084 -3.10082 2.98913 -0.11086 3.05258 -0.11117 0.05777 -3.10598 -3.00319 0.10542 0.09805 -3.07652 3.12634 0.01283 0.00573 -3.10779 3.14133 -0.00002 -0.02821 3.11362 -0.02963 3.11171 -3.13573 0.00560 0.00005 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00003 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00027 -0.00023 -0.00023 -0.00016 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00010 0.00015 0.00012 0.00011 0.00016 0.00013 0.00011 0.00016 0.00014 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 0.00013 0.00003 0.00006 -0.00003 0.00000 -0.00003 0.00007 0.00004 -0.00008 -0.00007 0.00002 0.00002 -0.00006 -0.00008 -0.00004 -0.00005 0.00004 0.00002 0.00006 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00035 0.00005 0.00010 0.00003 0.00003 -0.00005 -0.00007 -0.00010 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00014 -0.00007 -0.00001 0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00020 -0.00010 -0.00008 0.00023 0.00003 -0.00023 -0.00009 0.00004 0.00000 -0.00006 -0.00013 -0.00004 0.00015 -0.00014 0.00022 -0.00012 -0.00014 0.00009 0.00002 0.00019 -0.00004 0.00002 -0.00011 0.00006 0.00003 0.00004 -0.00007 0.00004 -0.00002 -0.00001 0.00002 0.00005 -0.00007 0.00009 -0.00004 -0.00004 -0.00004 0.00010 -0.00006 -0.00109 -0.00104 -0.00087 0.00006 0.00028 0.00145 0.00155 0.00144 -0.00186 -0.00173 -0.00164 0.00038 0.00048 0.00020 0.00021 0.00032 0.00003 0.00024 0.00035 0.00006 0.00114 0.00090 0.00097 0.00141 0.00117 0.00124 0.00140 0.00116 0.00123 0.00070 0.00041 0.00046 0.00017 -0.00034 -0.00024 -0.00012 -0.00003 -0.00039 -0.00033 -0.00010 -0.00005 0.00007 0.00001 -0.00002 -0.00008 0.00000 0.00001 0.00006 0.00007 -0.00001 -0.00002 -0.00007 -0.00008 0.00037 0.00005 0.00011 0.00003 0.00004 -0.00006 -0.00005 -0.00008 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00017 -0.00005 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00014 -0.00007 -0.00007 0.00021 0.00004 -0.00021 -0.00008 0.00003 -0.00001 -0.00008 -0.00015 -0.00001 0.00014 -0.00016 0.00024 -0.00010 -0.00015 0.00010 0.00000 0.00018 -0.00004 -0.00002 -0.00008 0.00006 0.00001 0.00006 -0.00006 0.00002 -0.00002 -0.00001 0.00002 0.00005 -0.00006 0.00008 -0.00004 -0.00004 -0.00004 0.00010 -0.00006 -0.00133 -0.00131 -0.00110 -0.00017 0.00012 0.00147 0.00155 0.00145 -0.00185 -0.00171 -0.00162 0.00048 0.00063 0.00033 0.00032 0.00047 0.00017 0.00036 0.00051 0.00020 0.00113 0.00088 0.00094 0.00137 0.00113 0.00119 0.00136 0.00112 0.00117 0.00083 0.00044 0.00052 0.00014 -0.00034 -0.00028 -0.00006 0.00001 -0.00046 -0.00040 -0.00008 -0.00002 0.00001 -0.00007 -0.00006 -0.00013 0.00005 0.00003 0.00012 0.00010 -0.00004 -0.00002 -0.00011 -0.00008 3.60299 3.44827 2.77985 1.87727 2.77904 1.87106 2.39820 2.41120 2.91125 2.92279 2.09255 2.07382 2.08571 2.08735 2.09385 2.85306 2.60529 2.81424 2.79354 2.07107 2.81576 2.57883 2.07015 2.07034 1.82478 1.89576 1.90796 1.96908 1.92669 1.80575 1.97418 1.87257 1.90615 1.96320 1.86569 1.80648 1.96648 1.91960 1.93562 1.94538 1.82984 1.95746 1.92477 1.90284 1.90231 2.12079 2.06473 2.08794 2.14358 2.09355 2.04532 2.13577 2.12361 2.02361 2.11860 2.11064 2.05360 2.13067 2.00981 2.14221 2.10787 2.03398 2.14134 -1.34519 0.82201 2.86678 -0.75388 2.53768 -1.13686 1.09095 3.12851 -1.32121 2.87968 0.81796 1.00194 -1.10842 3.00554 -1.20064 2.97219 0.80297 2.97935 0.86899 -1.30023 3.03205 -1.22618 0.86183 -1.02615 0.99881 3.08681 1.05783 3.08279 -1.11239 -0.00001 -3.10039 2.98965 -0.11072 3.05224 -0.11145 0.05772 -3.10597 -3.00365 0.10502 0.09797 -3.07655 3.12635 0.01277 0.00567 -3.10792 3.14138 0.00000 -0.02809 3.11372 -0.02967 3.11169 -3.13584 0.00552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.005460 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.725411e-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 R24 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 7 9 6 21 8 24 10 12 7 8 15 16 17 18 19 10 11 13 12 20 14 14 22 23 1.9064 1.8247 1.471 0.9934 1.4706 0.9902 1.2691 1.276 1.5406 1.5467 1.1073 1.0974 1.1037 1.1046 1.108 1.5099 1.3787 1.4892 1.4783 1.096 1.49 1.3647 1.0955 1.0956 -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 = -0.0001|-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 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 A38 A39 7 6 8 2 2 2 7 7 8 1 1 1 6 6 16 3 3 3 6 6 18 1 1 10 4 4 9 9 9 12 5 5 11 10 10 14 12 12 13 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 21 24 7 8 15 8 15 15 6 16 17 16 17 17 6 18 19 18 19 19 10 11 11 9 13 13 12 20 20 11 14 14 14 22 22 13 23 23 104.5445 108.6227 109.3221 112.808 110.3888 103.4741 113.117 107.2883 109.2146 112.4878 106.9046 103.504 112.6625 109.994 110.8889 111.4677 104.8504 112.1483 110.2812 109.0146 108.9968 121.5137 118.3048 119.6267 122.8174 119.9482 117.1917 122.3693 121.6749 115.9446 121.386 120.9279 117.6661 122.0739 115.1556 122.7421 120.7741 116.5327 122.6932 -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 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 D48 D49 D50 D51 D52 9 9 9 7 7 21 21 21 24 24 24 2 2 2 8 8 8 15 15 15 2 2 2 7 7 7 15 15 15 1 1 11 11 1 1 10 10 4 4 9 9 9 9 20 20 5 5 11 11 10 10 22 1 1 1 1 1 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 9 9 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 6 16 17 10 11 7 8 15 6 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 4 13 4 13 12 20 12 20 14 22 14 22 5 14 5 14 13 23 13 23 12 23 12 -76.9974 47.1726 164.3174 -43.1845 145.392 -65.221 62.4176 179.1673 -75.5933 165.0916 46.9585 57.3793 -63.5437 172.1862 -68.8098 170.2672 45.9971 170.6836 49.7606 -74.5095 173.659 -70.3054 49.3252 -58.8728 57.1628 176.7934 60.5314 176.5671 -63.8024 -0.0479 -177.6642 171.2645 -6.3518 174.9002 -6.3696 3.3102 -177.9595 -172.0702 6.0403 5.6179 -176.2717 179.1263 0.7352 0.3281 -178.0631 179.9848 -0.0014 -1.6163 178.3975 -1.6977 178.2877 -179.6642 -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|-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 0 204.1588999999999 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0.00930 -0.00016 0.00442 -0.01414 0.00167 -0.00061 -0.00063 -0.03419 -0.01590 -0.00221 -0.00248 -0.03759 -0.00208 0.00418 -0.00258 -0.00026 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74101 1.22740 0.97718 1.00784 1.07004 0.85926 1.79138 1.80778 1.79875 0.21141 0.20918 0.21061 0.61858 0.82238 0.70866 0.29781 0.80999 0.54633 1.13228 0.85954 0.94202 0.89273 1.18943 1.17130 1.10590 0.40962 0.40349 0.31834 1.13230 0.85955 0.94424 0.89055 1.13227 1.19695 1.13212 0.35564 0.43573 0.34310 1.13245 0.85918 0.97498 0.85053 1.14950 1.02076 1.23352 0.33066 0.28153 0.33296 1.13247 0.85917 0.97861 0.83751 1.16752 0.97344 1.25364 0.30304 0.31912 0.33747 1.17447 0.81410 0.75105 0.48369 0.80731 0.79734 0.94203 0.03668 0.03231 0.21644 1.17424 0.81415 0.71578 0.80482 0.88188 0.91845 0.89104 0.19062 0.17211 0.20092 1.17440 0.81422 0.74734 0.61643 0.79318 0.86115 0.94313 0.08958 0.15388 0.18604 1.17440 0.81382 0.75461 0.60350 0.87576 0.81407 0.92178 0.05494 0.23452 0.00849 1.17454 0.81377 0.79681 0.32364 0.84253 0.77863 0.88742 0.00629 0.08876 0.04179 1.17435 0.81397 0.75024 0.56246 0.88371 0.79923 0.94793 0.04348 0.17430 0.21546 1.17452 0.81392 0.79487 0.32307 0.87231 0.73819 0.90761 0.06219 0.15090 0.02309 1.17443 0.81397 0.76287 0.52654 0.86018 0.79053 0.96008 0.04720 0.14284 0.14339 1.17446 0.81395 0.76533 0.54171 0.90447 0.78626 0.90862 0.15144 0.18991 0.03734 0.51194 0.25578 0.49472 0.16974 0.49764 0.20305 0.51318 0.26809 0.51588 0.25805 0.50842 0.20659 0.48635 0.16115 0.50929 0.22837 0.50986 0.22503 0.49303 0.16296 -2.2162 0.9557 -1.9513 3.1036 -89.5046 -93.9837 -90.2631 -5.2450 -2.6676 -0.4897 1.7458 -2.7332 0.9874 -5.2450 -2.6676 -0.4897 -23.8682 57.6583 -22.3957 6.4928 24.9198 -96.7181 -2.3231 21.8427 -0.6726 -22.4123 -3554.5570 -517.9473 -644.2959 -301.1537 44.2075 -142.7641 -33.1968 -59.8194 -49.0106 -682.4573 -692.8181 -218.7517 -35.8693 -21.1224 -59.8158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1588999999999 AuxInfo=1/0/N:14,13,11,8,7,12,6,10,9,3,5,2,4,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,11.1,13.1/rA:24SOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s4s9;s9;s5s11;s10;s12s13;s6;s7;s7;s8;s8;s11;s2;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.229822 0.000000 4.035972 3.777729 0.000000 3.189175 3.769842 6.035021 0.000000 5.157701 5.684199 8.460697 5.456805 0.000000 2.873081 1.470978 2.493927 3.937449 6.664809 0.000000 1.906423 2.508809 3.018340 3.040066 6.498218 1.540588 0.000000 3.404702 2.478154 1.470583 5.324875 7.223630 1.546678 2.576169 0.000000 1.824723 3.150608 5.436587 2.442803 3.657700 3.569332 2.951488 4.451717 0.000000 2.913668 3.512530 6.191426 1.269103 4.194059 4.019690 3.341100 5.258300 1.509861 0.000000 2.759732 3.866525 6.253984 3.659301 2.403777 4.529458 4.160644 5.145056 1.378689 2.497710 0.000000 4.165210 4.735940 7.592458 4.181883 1.275999 5.658590 5.386055 6.394980 2.503651 2.918142 1.478257 0.000000 4.263602 4.396447 7.515617 2.390705 3.637084 5.222547 4.765464 6.450554 2.559789 1.489234 2.878105 2.482590 0.000000 4.734028 4.921690 8.108197 3.629492 2.408880 5.905166 5.583907 6.929880 2.912399 2.497693 2.539857 1.490026 1.364661 0.000000 3.827579 2.036921 2.749087 4.259539 7.542575 1.107339 2.147921 2.178471 4.429578 4.579197 5.471065 6.492246 5.722665 6.545703 0.000000 2.460796 2.839014 3.967448 2.201875 6.569586 2.209212 1.097431 3.535113 2.983850 2.849207 4.329164 5.361437 4.245519 5.269573 2.452695 0.000000 2.415645 3.448501 2.589701 3.861206 7.403407 2.180457 1.103718 2.725079 3.846861 4.294009 5.016998 6.322916 5.758905 6.585427 2.580145 1.812819 0.000000 2.957092 2.824053 2.053137 5.423385 6.620844 2.190139 2.812865 1.104586 4.085752 5.161432 4.573657 5.898614 6.333089 6.642699 3.097131 3.860582 2.983071 0.000000 4.342149 2.640618 2.149176 6.029204 7.540030 2.176385 3.518765 1.108026 5.128455 5.886485 5.679233 6.800824 6.929266 7.327730 2.527080 4.363320 3.768936 1.801286 0.000000 2.901992 4.235204 6.139404 4.589417 2.624347 4.779627 4.500395 5.064768 2.165361 3.511754 1.095970 2.191805 3.971550 3.511798 5.818241 4.899967 5.225197 4.298503 5.578058 0.000000 2.806623 0.993396 4.052502 3.844838 4.854796 2.020861 2.733585 2.671956 2.579560 3.292506 3.046403 3.987588 4.124152 4.420194 2.874041 3.191042 3.682808 2.608360 2.910017 3.301280 0.000000 5.102995 4.984998 8.148624 2.593041 4.563603 5.785001 5.326021 7.135922 3.527011 2.191990 3.970901 3.498999 1.095468 2.163205 6.108619 4.623022 6.296014 7.146812 7.588788 5.065396 4.891615 0.000000 5.826784 5.827879 9.147243 4.544916 2.637727 6.901601 6.646877 7.929424 4.005714 3.509400 3.513851 2.208837 2.162813 1.095591 7.493136 6.290266 7.661224 7.652590 8.256176 4.385767 5.350671 2.548934 0.000000 4.815417 4.075686 0.990151 6.420049 9.171376 2.804516 3.501912 2.026474 6.103208 6.691772 6.988608 8.264999 7.987117 8.662962 2.661550 4.290298 3.079729 2.876273 2.351100 6.958207 4.544396 8.524868 9.678005 0.000000 1.1413956 0.3314220 0.3064101 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= 162 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 29726 LenC2= 5331 LenP2D= 17729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.78D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1046.58023473671 -1045.93473217040 0.645502566309 -1046.59705999334 -0.662327822942 -1045.48352425234 1.113535740996 -1046.90126633530 -1.417742082955 -1046.92020784756 -0.018941512258 -1046.94755457428 -0.027346726725 -1046.95106148575 -0.003506911467 -1046.95125659142 -0.000195105671 -1046.95130884780 -0.000052256381 -1046.95131059774 -0.000001749942 -1046.95138704486 -0.000076447114 -1046.95138681493 0.000000229923 -1046.95138717071 -0.000000355778 -1046.95138720855 -0.000000037835 -1046.95138729999 -0.000000091447 -1046.95138730208 -0.000000002086 -1046.95138730222 -0.000000000139 -1046.95138730219 0.000000000030 -1046.95138730223 -0.000000000040 -1046.95138730 20 1.043970034039e+03 -4.462312893123e+03 1.372755545434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.71935927e-01 3.75983531e-01 -7.67700006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010874336 -0.020671675 0.041375150 0.019286029 0.024050987 -0.012759704 -0.019574480 -0.019218433 0.004361072 -0.037520564 -0.051910350 -0.052427098 0.061647264 0.033948646 0.056674174 -0.014855061 0.007730591 -0.003813043 -0.021443868 -0.024701317 -0.030974590 0.003867991 0.001441964 0.000621277 -0.007629803 -0.002161597 -0.024902278 0.048267330 0.051258339 0.042236873 0.032723712 0.017740663 0.017900491 -0.063057588 -0.033945115 -0.052524191 -0.020144115 -0.012228570 -0.019965167 0.019694193 0.014797581 0.017629166 -0.003436574 -0.004391362 0.008924884 -0.001125020 0.005937002 0.010965133 0.003993657 0.006552257 0.001451939 0.006471476 0.003273661 -0.001945097 0.004471693 0.005085511 -0.001014575 -0.001639819 -0.001112070 0.000975061 0.001006059 -0.001031259 0.007590385 0.001475821 -0.001078464 -0.001671787 0.002407258 -0.000081058 -0.001647977 -0.004011257 0.000714070 -0.007060100 0.063057588 0.023853246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1046.97828568075 -1046.97849163719 -0.000205956439 -1046.97845433858 0.000037298611 -1046.97849494721 -0.000040608629 -1046.97849782827 -0.000002881057 -1046.97854050993 -0.000042681658 -1046.97853834669 0.000002163238 -1046.97854088104 -0.000002534356 -1046.97854058272 0.000000298327 -1046.97854092365 -0.000000340934 -1046.97854093370 -0.000000010046 -1046.97854093374 -0.000000000040 -1046.97854093376 -0.000000000025 -1046.97854093379 -0.000000000027 -1046.97854093 14 1.042923258123e+03 -4.421109695676e+03 1.352756371834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -88.121097 -18.793249 -18.782615 -18.781316 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0.532126 0.551460 0.603472 0.612978 0.620413 0.641994 0.663942 0.689827 0.713611 0.728617 0.731413 0.751011 0.760380 0.769653 0.791057 0.809655 0.819868 0.825821 0.850193 0.875218 0.906454 0.918056 0.929066 0.954386 0.966474 0.990417 1.003257 1.004645 1.051149 1.081929 1.091463 1.126285 1.129920 1.148776 1.234729 1.274211 1.283744 1.377628 1.577352 1.627859 1.662759 1.705084 5.123215 5.146337 5.224548 7.448140 22.240365 22.421944 22.484381 22.502891 22.534678 22.559392 22.609138 22.641608 22.698196 41.447014 41.481201 41.504921 41.537732 191.700274 121.096105 29.116687 29.117237 29.118460 29.119265 15.956094 15.956450 15.955228 15.960107 15.959232 15.953001 15.954990 15.953428 15.955879 18.393200 17.453236 17.462011 17.472298 2.623992 2.622599 2.466333 2.601067 1.682477 1.785897 1.658005 1.908479 1.870517 1.678036 1.483865 1.562843 1.858364 1.369054 1.682960 1.461163 1.542732 1.410858 1.451768 1.258679 1.312406 1.805371 1.848946 1.547958 1.600205 1.877641 1.539421 1.644080 1.728362 2.154230 1.815599 1.551609 1.907125 2.293707 2.350749 2.123561 2.364360 2.063700 2.011210 1.491378 2.031353 2.116538 2.249174 1.685210 1.496599 1.977100 1.428120 1.324174 1.691137 1.669954 1.597326 1.789766 1.522471 1.515328 1.485917 1.472933 1.340175 1.717070 1.573579 1.489134 1.682667 1.450740 1.344996 1.500992 1.430029 2.397077 1.471364 1.754603 1.677813 1.914633 1.647308 1.830835 2.028677 1.723451 2.011410 1.671182 2.055464 1.830332 1.855170 2.185091 2.112838 1.895116 1.927983 1.969457 2.039164 2.950298 1.699660 1.912733 2.400300 2.348815 2.390931 2.585549 2.001641 2.651521 2.753488 2.450511 2.495658 2.635129 2.368653 2.585318 2.517922 2.555943 2.623317 2.526690 2.633425 2.618998 2.828630 2.887151 2.650539 2.962921 2.843592 2.859107 2.836582 3.070349 3.013081 2.947182 3.026900 3.010280 3.048545 2.703124 2.742474 2.728697 2.641291 2.750777 2.723695 2.802247 2.897991 2.843763 4.791006 5.139475 4.836221 5.229643 13.876987 13.840546 13.874103 29.770229 57.415410 57.414373 57.413083 57.396409 57.385709 57.395087 57.377337 57.402974 57.384611 105.853336 105.849280 105.845033 105.840613 495.285541 1.042923258123D+03 PT1627S 2018-03-19T11:17:54.000+01:00 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 24 S O O O O C C C C C C C C C H H H H H H H H H H 0.284410 -0.424646 -0.422437 -0.166068 -0.161987 -0.055414 -0.764006 -0.379343 -0.255882 0.245822 -0.365119 0.139331 -0.222028 -0.273498 0.232283 0.335536 0.299306 0.218728 0.226071 0.284992 0.352494 0.262345 0.265104 0.344006 0.00000 -10.02881 -10.01483 -9.98536 -9.97605 -9.95952 -9.95440 -9.95384 -9.94852 -9.94103 -7.72184 -5.74498 -5.73959 -5.73178 -0.98483 -0.96949 -0.95343 -0.94126 -0.80474 -0.76106 -0.72687 -0.68375 -0.65427 -0.62351 -0.58347 -0.56826 -0.53786 -0.47778 -0.46862 -0.46243 -0.45657 -0.44301 -0.43460 -0.42488 -0.41057 -0.39286 -0.38991 -0.37573 -0.37208 -0.37080 -0.35898 -0.34996 -0.32122 -0.31639 -0.29333 -0.28240 -0.28031 -0.25847 -0.23978 -0.23497 -0.22850 -0.22159 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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 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 -88.12110 -18.79325 -18.78262 -18.78132 -18.77933 -10.02881 -10.01483 -9.98536 -9.97605 -9.95952 -9.95440 -9.95384 -9.94852 -9.94103 -7.72184 -5.74498 -5.73959 -5.73178 -0.98483 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74107 1.22730 0.97846 1.00721 1.07943 0.87745 1.79053 1.80561 1.79841 0.21200 0.20984 0.21098 0.60032 0.78964 0.69863 0.35791 0.77898 0.58682 1.13238 0.85945 0.94891 0.91081 1.11690 1.17562 1.13746 0.34932 0.42668 0.36739 1.13237 0.85949 0.94804 0.90751 1.05345 1.19153 1.18644 0.29611 0.44841 0.41437 1.13257 0.85909 0.98027 0.87483 1.18371 0.99296 1.17473 0.37252 0.29740 0.32729 1.13260 0.85907 0.98324 0.87039 1.16840 0.97198 1.19935 0.36067 0.31222 0.34586 1.17450 0.81410 0.75017 0.49788 0.80465 0.78997 0.93680 0.06744 0.04231 0.18526 1.17436 0.81412 0.72123 0.80276 0.86840 0.91005 0.85841 0.19284 0.16072 0.18661 1.17443 0.81423 0.74527 0.62018 0.78935 0.85496 0.93759 0.10834 0.14285 0.16614 1.17453 0.81387 0.74640 0.66288 0.84075 0.80053 0.90006 0.10325 0.22564 0.03791 1.17461 0.81383 0.79445 0.36304 0.84965 0.76197 0.86072 -0.02135 0.10686 0.02494 1.17441 0.81398 0.75451 0.56628 0.87099 0.79314 0.94103 0.05607 0.15981 0.20926 1.17459 0.81396 0.79434 0.33841 0.85430 0.75337 0.88086 0.05249 0.13863 0.01279 1.17446 0.81399 0.76311 0.54545 0.85416 0.79080 0.94750 0.06515 0.14664 0.13662 1.17448 0.81398 0.76502 0.56001 0.90402 0.78843 0.89052 0.16030 0.17825 0.03913 0.51526 0.25362 0.50190 0.16254 0.50275 0.21448 0.51284 0.26645 0.51270 0.25980 0.50668 0.20576 0.48451 0.16290 0.50721 0.22527 0.50764 0.22290 0.48918 0.16751 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 24 S O O O O C C C C C C C C C H H H H H H H H H H 0.249400 -0.424915 -0.437747 -0.195365 -0.203781 -0.063089 -0.689520 -0.353338 -0.305814 0.271287 -0.339468 0.186262 -0.237880 -0.274131 0.231119 0.335564 0.282773 0.220702 0.227501 0.287559 0.352587 0.267516 0.269461 0.343317 0.00000 -7.35517209e-01 1.49012599e-01 -7.23901724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8695 0.3788 -1.8400 2.6503 -81.3351 -97.1020 -94.8909 -5.3579 -2.2166 -1.5605 9.7742 -5.9926 -3.7816 -5.3579 -2.2166 -1.5605 -26.4166 60.0219 -13.5683 1.6581 16.8734 -94.7906 9.3565 19.4462 -1.1268 -28.7215 -3116.3889 -641.7959 -695.8863 -293.5970 88.6699 -168.1516 -71.4472 -24.4686 -83.4853 -708.7560 -737.9645 -254.7452 -41.8206 -17.6094 -79.1374 0 -1046.9785409 6.669E-9 2.716E-5 7.2668992,-4.4553772,-2.811522,-3.9834769,-1.647985,-1.1602234 C01 [X(C9H10O4S1)] -0.7355172 0.1490126 -0.7239017 @ 0.000040575 -0.000001563 0.000032943 -0.000027345 0.000062010 -0.000015335 -0.000001517 -0.000052598 -0.000027860 0.000001202 0.000043086 0.000019371 -0.000027493 -0.000022973 -0.000027520 0.000001747 -0.000054170 0.000024930 -0.000041239 -0.000054276 -0.000056724 -0.000000795 0.000026501 -0.000022600 0.000045447 0.000031142 -0.000070449 -0.000019424 -0.000056406 0.000033247 -0.000027168 -0.000027498 0.000004830 0.000024895 0.000044607 0.000036122 -0.000011239 0.000028136 0.000012366 0.000016817 0.000014998 -0.000002167 0.000017303 0.000014829 0.000001793 0.000020203 0.000010015 0.000009864 -0.000013096 0.000019806 0.000001465 -0.000013545 -0.000008055 0.000005358 -0.000005563 -0.000015068 0.000013874 0.000003680 -0.000008143 -0.000004380 0.000016939 -0.000019502 0.000003405 -0.000000969 0.000016981 -0.000006454 -0.000008884 0.000001564 -0.000006242 0.000009468 0.000006577 0.000040163 204.1588999999999 AuxInfo=1/0/N:14,13,11,8,7,12,6,10,9,3,5,2,4,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,11.1,13.1/rA:24SOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s4s9;s9;s5s11;s10;s12s13;s6;s7;s7;s8;s8;s11;s2;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000276222 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1588999999999 0 1 AuxInfo=1/0/N:14,13,11,8,7,12,6,10,9,3,5,2,4,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,11.1,13.1/rA:24SOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s4s9;s9;s5s11;s10;s12s13;s6;s7;s7;s8;s8;s11;s2;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16967.inp" -scrdir="/scratch/" chk=000276222-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 000276222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000143 0.000052 0.031543 0.014195 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.778599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.4515215646 168 388 168 56 56 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 24 24 24 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 0 204.1588999999999 AuxInfo=1/0/N:14,13,11,8,7,12,6,10,9,3,5,2,4,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,11.1,13.1/rA:24SOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s4s9;s9;s5s11;s10;s12s13;s6;s7;s7;s8;s8;s11;s2;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.229823 0.000000 4.035972 3.777729 0.000000 3.189174 3.769842 6.035020 0.000000 5.157701 5.684198 8.460697 5.456804 0.000000 2.873081 1.470978 2.493927 3.937449 6.664808 0.000000 1.906423 2.508809 3.018340 3.040065 6.498218 1.540588 0.000000 3.404702 2.478154 1.470583 5.324875 7.223630 1.546679 2.576169 0.000000 1.824723 3.150607 5.436587 2.442803 3.657700 3.569331 2.951488 4.451717 0.000000 2.913669 3.512530 6.191425 1.269102 4.194059 4.019690 3.341100 5.258300 1.509861 0.000000 2.759732 3.866525 6.253984 3.659301 2.403777 4.529458 4.160645 5.145056 1.378690 2.497711 0.000000 4.165211 4.735939 7.592458 4.181882 1.275999 5.658589 5.386055 6.394981 2.503652 2.918142 1.478257 0.000000 4.263602 4.396447 7.515617 2.390705 3.637084 5.222546 4.765464 6.450554 2.559789 1.489234 2.878105 2.482590 0.000000 4.734028 4.921690 8.108197 3.629492 2.408880 5.905165 5.583906 6.929880 2.912399 2.497694 2.539857 1.490025 1.364662 0.000000 3.827578 2.036921 2.749087 4.259539 7.542575 1.107339 2.147921 2.178470 4.429577 4.579197 5.471065 6.492245 5.722665 6.545702 0.000000 2.460796 2.839014 3.967448 2.201875 6.569586 2.209211 1.097430 3.535112 2.983849 2.849206 4.329164 5.361437 4.245519 5.269573 2.452694 0.000000 2.415645 3.448502 2.589701 3.861206 7.403407 2.180457 1.103719 2.725078 3.846861 4.294010 5.016998 6.322917 5.758906 6.585428 2.580145 1.812819 0.000000 2.957093 2.824054 2.053137 5.423386 6.620844 2.190140 2.812866 1.104586 4.085752 5.161433 4.573658 5.898614 6.333089 6.642699 3.097131 3.860582 2.983071 0.000000 4.342149 2.640619 2.149175 6.029204 7.540030 2.176385 3.518765 1.108026 5.128455 5.886486 5.679233 6.800824 6.929266 7.327730 2.527080 4.363319 3.768935 1.801286 0.000000 2.901992 4.235204 6.139403 4.589417 2.624348 4.779627 4.500395 5.064768 2.165361 3.511755 1.095971 2.191806 3.971551 3.511798 5.818241 4.899967 5.225197 4.298504 5.578058 0.000000 2.806623 0.993396 4.052501 3.844837 4.854796 2.020860 2.733585 2.671957 2.579559 3.292506 3.046403 3.987588 4.124151 4.420193 2.874041 3.191041 3.682808 2.608361 2.910017 3.301280 0.000000 5.102996 4.984998 8.148624 2.593042 4.563603 5.785001 5.326021 7.135923 3.527011 2.191990 3.970901 3.498999 1.095469 2.163206 6.108619 4.623023 6.296015 7.146813 7.588789 5.065397 4.891615 0.000000 5.826784 5.827879 9.147243 4.544916 2.637727 6.901601 6.646878 7.929425 4.005714 3.509400 3.513851 2.208837 2.162814 1.095592 7.493136 6.290265 7.661225 7.652591 8.256177 4.385768 5.350671 2.548934 0.000000 4.815417 4.075686 0.990151 6.420049 9.171376 2.804516 3.501912 2.026474 6.103207 6.691772 6.988608 8.264999 7.987117 8.662961 2.661550 4.290298 3.079729 2.876273 2.351100 6.958207 4.544395 8.524868 9.678005 0.000000 C9H10O4S 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 0 204.1588999999999 AuxInfo=1/0/N:14,13,11,8,7,12,6,10,9,3,5,2,4,1/CRV:1.3,2.3,3.3,6.3,8.3,9.3,11.1,13.1/rA:24SOOO1O1CCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s1;s4s9;s9;s5s11;s10;s12s13;s6;s7;s7;s8;s8;s11;s2;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1413956 0.3314220 0.3064101 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= 5886 NPrTT= 29726 LenC2= 5331 LenP2D= 17729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.78D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1046.56667304033 -1045.67910097312 0.887572067200 -1046.45900192653 -0.779900953408 -1045.07588671988 1.383115206651 -1046.93030366957 -1.854416949686 -1046.87443414403 0.055869525536 -1046.94989369549 -0.075459551456 -1046.97725378387 -0.027360088386 -1046.97799595950 -0.000742175626 -1046.97838451616 -0.000388556656 -1046.97839802744 -0.000013511285 -1046.97857319954 -0.000175172100 -1046.97857206519 0.000001134350 -1046.97857368421 -0.000001619018 -1046.97857346622 0.000000217986 -1046.97857375901 -0.000000292783 -1046.97857378570 -0.000000026697 -1046.97857378733 -0.000000001624 -1046.97857378740 -0.000000000075 -1046.97857378745 -0.000000000046 -1046.97857378742 0.000000000032 -1046.97857379 21 1.042923101443e+03 -4.421109629630e+03 1.352756432835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.36D-15 1.33D-09 XBig12= 1.07D+03 2.35D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.36D-15 1.33D-09 XBig12= 3.61D+02 2.86D+00. 72 vectors produced by pass 2 Test12= 8.36D-15 1.33D-09 XBig12= 2.10D+00 1.48D-01. 72 vectors produced by pass 3 Test12= 8.36D-15 1.33D-09 XBig12= 2.34D-03 6.08D-03. 57 vectors produced by pass 4 Test12= 8.36D-15 1.33D-09 XBig12= 3.74D-07 5.23D-05. 8 vectors produced by pass 5 Test12= 8.36D-15 1.33D-09 XBig12= 4.47D-11 6.72D-07. 2 vectors produced by pass 6 Test12= 8.36D-15 1.33D-09 XBig12= 7.12D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.249 -34.040 128.125 15.869 4.083 85.590 457.718 -213.385 378.602 67.637 -10.846 157.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.100S 2018-03-19T11:22:05.000+01:00 -88.12109 -18.79325 -18.78261 -18.78132 -18.77934 -10.02881 -10.01483 -9.98537 -9.97605 -9.95951 -9.95440 -9.95384 -9.94853 -9.94102 -7.72184 -5.74498 -5.73959 -5.73177 -0.98483 -0.96949 -0.95343 -0.94126 -0.80475 -0.76106 -0.72687 -0.68375 -0.65427 -0.62351 -0.58347 -0.56826 -0.53786 -0.47777 -0.46862 -0.46243 -0.45657 -0.44300 -0.43461 -0.42488 -0.41057 -0.39286 -0.38990 -0.37573 -0.37208 -0.37079 -0.35898 -0.34995 -0.32123 -0.31639 -0.29332 -0.28240 -0.28031 -0.25847 -0.23978 -0.23496 -0.22850 -0.22159 -0.17363 -0.07714 -0.05271 -0.01455 -0.00661 0.00900 0.04588 0.05740 0.08767 0.10169 0.10940 0.11559 0.12227 0.12387 0.12637 0.13869 0.14501 0.15187 0.17552 0.18144 0.18417 0.18991 0.20976 0.22452 0.24322 0.26595 0.27770 0.28019 0.29270 0.29611 0.30868 0.31322 0.31670 0.32313 0.32902 0.33011 0.34212 0.34829 0.35716 0.36375 0.37904 0.38703 0.39702 0.40350 0.41642 0.42977 0.44459 0.46400 0.47504 0.48080 0.48329 0.51009 0.53214 0.55147 0.60353 0.61296 0.62041 0.64199 0.66394 0.68982 0.71360 0.72862 0.73144 0.75099 0.76039 0.76966 0.79106 0.80967 0.81987 0.82581 0.85019 0.87522 0.90647 0.91803 0.92906 0.95439 0.96650 0.99043 1.00328 1.00465 1.05120 1.08193 1.09146 1.12628 1.12991 1.14878 1.23474 1.27422 1.28375 1.37763 1.57736 1.62786 1.66277 1.70509 5.12321 5.14632 5.22456 7.44813 22.24036 22.42195 22.48438 22.50289 22.53467 22.55940 22.60914 22.64161 22.69819 41.44701 41.48120 41.50492 41.53774 191.70028 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 24 S O O O O C C C C C C C C C H H H H H H H H H H 0.249523 -0.424904 -0.437745 -0.195366 -0.203795 -0.062864 -0.689670 -0.353412 -0.305947 0.271391 -0.339599 0.186297 -0.237892 -0.274144 0.231057 0.335591 0.282761 0.220695 0.227500 0.287571 0.352596 0.267556 0.269479 0.343320 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 S O O O O C C C C C C C C C 0.249523 -0.072308 -0.094425 -0.195366 -0.203795 0.168194 -0.071318 0.094783 -0.305947 0.271391 -0.052028 0.186297 0.029665 -0.004666 0.00000 -7.19215063e-01 4.87643389e-01 5.76117445e-01 1.98248609e+02 -3.40399569e+01 1.28124646e+02 1.58688967e+01 4.08291216e+00 8.55897788e+01 -8.5441 -0.0025 -0.0020 -0.0017 4.0539 9.7391 27.8157 41.9353 50.4364 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 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|A|A|A 27.5204 41.8433 50.3614 85.9517 111.3294 151.9692 175.8423 210.4880 226.3527 264.4817 277.3942 306.2854 322.0307 370.7535 389.7840 401.1454 410.1940 451.7134 459.1283 529.6638 538.0527 589.2806 624.2508 648.6432 760.1858 775.4014 821.7142 832.6446 837.6770 873.7091 906.8251 947.7321 971.3222 980.3604 995.3955 1041.1571 1080.5269 1090.2252 1124.4831 1196.3675 1204.7376 1222.0375 1272.5234 1282.0821 1308.3280 1312.7065 1332.3883 1350.7042 1363.4389 1371.3452 1425.8870 1465.9691 1520.9799 1549.3488 1559.5705 1630.7321 2992.8469 3015.2885 3050.2124 3072.1688 3146.4961 3147.7365 3148.1851 3171.7569 3526.7370 3568.7669 6.9290 6.0879 6.7449 6.9226 5.5975 6.3793 3.0236 8.3424 6.4688 4.4612 3.7277 1.1587 8.5949 2.0389 1.3224 4.1153 5.4078 4.4094 8.4446 3.9375 5.3614 2.7641 6.9836 4.5191 4.8165 3.4103 2.7042 2.6019 3.4340 2.1921 1.5567 2.2277 3.8550 4.0427 1.3019 1.8758 1.9188 1.5794 1.0943 1.5884 1.4405 1.2628 2.2096 1.5541 1.9536 1.2528 1.3675 2.0281 1.2201 1.2026 1.0903 1.0768 11.0303 8.0199 9.2818 7.0595 1.0607 1.0843 1.0613 1.1044 1.0870 1.1042 1.0928 1.1012 1.0654 1.0666 0.0031 0.0063 0.0101 0.0301 0.0409 0.0868 0.0551 0.2178 0.1953 0.1839 0.1690 0.0640 0.5252 0.1651 0.1184 0.3902 0.5361 0.5301 1.0488 0.6508 0.9145 0.5655 1.6034 1.1202 1.6399 1.2081 1.0758 1.0628 1.4197 0.9859 0.7542 1.1789 2.1429 2.2892 0.7600 1.1980 1.3199 1.1060 0.8153 1.3395 1.2318 1.1111 2.1081 1.5051 1.9703 1.2720 1.4303 2.1801 1.3363 1.3325 1.3061 1.3634 15.0344 11.3428 13.3013 11.0609 5.5978 5.8086 5.8174 6.1416 6.3409 6.4460 6.3816 6.5273 7.8072 8.0035 1.1532 1.1493 0.9811 8.6819 5.2709 3.7821 7.8343 2.4149 4.0609 6.5128 11.8596 148.0234 1.9595 1.2407 269.9232 9.5156 19.8571 3.7608 1.0804 1.4590 7.8523 2.1336 2.3999 18.9319 5.3321 0.1759 13.3355 10.0860 17.8225 10.2578 61.1112 62.1343 81.1949 78.4019 0.2128 17.8211 28.5874 45.0583 12.2135 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