Gaussian 09 GINC-KIMIK2075 CBGUSER 000270407 EM64L-G09RevD.01 17-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 329.0706699999999 0 1 AuxInfo=1/0/N:15,13,9,12,8,14,7,11,10,1,6,5,3,4,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ISO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s6;s1s8s10;s9s10;s2;s5s6;s14;s8;s9;s12;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12386.inp" -scrdir="/scratch/" chk=000270407.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 000270407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 5 0 0 0 0 2 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 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 R25 1 2 2 2 2 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 13 14 15 15 15 11 3 4 7 13 14 10 14 22 8 9 11 16 12 17 11 12 18 19 20 21 15 23 24 25 2.1053 1.4533 1.4526 1.7342 1.7549 1.2102 1.4157 1.4273 1.0357 1.3954 1.401 1.3934 1.1011 1.389 1.0981 1.4158 1.4134 1.0982 1.0967 1.0968 1.1012 1.4998 1.0997 1.1047 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 3 3 3 4 4 7 10 10 14 2 2 8 7 7 11 7 7 12 6 6 11 1 1 8 9 9 10 2 2 2 19 19 20 5 5 6 14 14 14 23 23 24 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 7 13 7 13 13 14 22 22 8 9 9 11 16 16 12 17 17 11 12 12 8 10 10 10 18 18 19 20 21 20 21 21 6 15 15 23 24 25 24 25 25 119.778 108.1799 107.8415 108.4169 107.8373 103.6199 126.5864 115.6038 117.8096 120.1474 120.0408 119.777 120.2058 119.6057 120.186 120.6066 119.9311 119.4587 119.5535 121.7209 118.725 116.3633 123.1808 120.4556 120.1936 119.8843 119.9199 113.5345 113.5084 111.9308 106.789 105.1812 105.1893 122.3552 124.58 113.0646 112.6485 109.8344 112.8076 106.6444 107.8435 106.7092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 3 4 4 4 7 7 7 14 14 22 22 10 10 22 22 2 2 9 9 2 2 8 8 7 7 16 16 7 7 17 17 6 6 12 12 6 6 11 11 5 5 5 6 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 11 12 11 12 5 15 5 15 11 16 11 16 12 17 12 17 1 10 1 10 10 18 10 18 1 8 1 8 9 18 9 18 23 24 25 23 24 25 21.5641 -156.2863 152.8871 -24.9633 -92.7275 89.4221 -175.7322 -53.5225 65.3687 53.6018 175.8116 -65.2972 -61.1981 61.0116 179.9028 177.9467 -2.3376 -2.1848 177.5309 -1.0806 179.0945 179.0535 -0.7715 179.8841 -0.6895 -2.2599 177.1665 179.9492 0.6449 2.0909 -177.2135 -179.029 1.1777 1.5479 -178.2453 -0.8235 179.7215 178.4841 -0.9709 0.035 179.8136 -179.6892 0.0895 -179.9835 -0.5286 -0.2656 179.1893 118.5793 -0.1349 -119.0329 -61.6004 179.6855 60.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 150 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 5780 LenP2D= 19005. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 4.41D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00572 0.00930 0.00983 0.01335 0.01404 0.01478 0.01786 0.01856 0.01945 0.02034 0.02089 0.02131 0.02156 0.02169 0.02545 0.03631 0.06603 0.06889 0.07158 0.07508 0.08930 0.09052 0.12349 0.12944 0.14032 0.15496 0.15855 0.15996 0.16000 0.16003 0.16010 0.16014 0.16164 0.16339 0.17931 0.19618 0.22275 0.22406 0.23261 0.24481 0.24831 0.24956 0.25248 0.25574 0.26763 0.28934 0.31869 0.33164 0.33555 0.33597 0.33739 0.33782 0.33884 0.33921 0.34043 0.34532 0.37985 0.41129 0.41544 0.42188 0.43138 0.44855 0.45806 0.46648 0.48267 0.50899 0.58614 0.94570 0.97330 RFO step: Lambda=-4.13382251D-07. 1 2 3 0.00239067 0.00000356 0.00000000 0.00000307 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 A42 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 4.08706 3.09433 3.09107 3.57907 3.62309 2.38554 2.66618 2.65843 1.94045 2.65259 2.65044 2.65831 2.06879 2.65894 2.06912 2.70560 2.69790 2.06286 2.07591 2.07587 2.07686 2.88276 2.08953 2.07697 2.08951 2.14449 1.86526 1.86460 1.87506 1.86364 1.82757 2.24908 2.00667 2.02743 2.04930 2.08112 2.15118 2.05316 2.09484 2.13461 2.06933 2.10392 2.10948 2.08634 2.13010 2.06668 2.05217 2.11100 2.11999 2.10559 2.11809 2.05949 1.86697 1.86731 1.82724 1.97312 1.95885 1.95918 2.15747 2.14865 1.97706 1.94029 1.89689 1.94286 1.89833 1.88508 1.89956 0.30969 -2.77330 2.64155 -0.44145 -1.66446 1.53572 -3.03505 -0.91589 1.16639 0.92483 3.04398 -1.15692 -1.06042 1.05874 3.14102 3.12352 -0.03018 -0.01776 3.11173 -0.00492 3.13652 3.13635 -0.00539 -3.10950 -0.00337 -0.02905 3.07708 3.10989 0.00033 0.03050 -3.07906 3.14070 0.00681 0.03544 -3.09845 -0.00938 3.13709 3.10008 -0.03664 0.00878 -3.14077 -3.12114 0.01249 -3.14077 -0.00390 -0.01116 3.12572 2.07224 -0.01656 -2.10846 -1.06920 3.12518 1.03329 0.00004 0.00004 -0.00002 0.00005 -0.00002 0.00022 -0.00014 -0.00001 0.00006 0.00004 -0.00004 -0.00020 0.00001 -0.00007 0.00001 -0.00004 0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00010 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00007 -0.00006 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00010 0.00000 -0.00010 -0.00003 -0.00007 0.00010 0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00000 -0.00006 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00025 0.00029 0.00023 -0.00079 -0.00037 0.00014 -0.00012 0.00004 0.00005 0.00006 0.00010 -0.00026 0.00007 -0.00014 0.00002 0.00010 -0.00004 0.00008 -0.00008 -0.00008 -0.00003 0.00026 0.00000 -0.00007 0.00003 -0.00014 -0.00004 -0.00003 0.00011 -0.00008 0.00024 0.00004 0.00014 -0.00018 0.00007 0.00022 -0.00026 0.00016 -0.00020 0.00002 0.00014 -0.00009 -0.00007 0.00028 -0.00013 -0.00015 -0.00002 -0.00006 0.00008 0.00007 0.00006 -0.00012 0.00021 0.00017 -0.00008 -0.00009 -0.00009 -0.00008 -0.00001 0.00009 -0.00008 -0.00028 0.00009 -0.00010 0.00019 -0.00007 0.00020 -0.00120 -0.00173 -0.00133 -0.00185 -0.00126 -0.00178 0.00002 0.00012 0.00007 0.00027 0.00037 0.00032 0.00007 0.00017 0.00012 -0.00015 0.00004 -0.00003 0.00016 0.00075 0.00009 0.00063 -0.00002 0.00067 -0.00004 0.00124 0.00052 -0.00042 0.00026 -0.00099 -0.00031 -0.00066 -0.00081 0.00007 -0.00007 0.00030 0.00000 -0.00038 -0.00068 0.00022 0.00037 0.00004 0.00019 -0.00011 0.00018 0.00008 0.00037 -0.00115 -0.00127 -0.00150 -0.00050 -0.00062 -0.00086 0.00026 0.00005 -0.00001 0.00005 -0.00016 0.00014 -0.00028 -0.00004 0.00006 0.00013 -0.00005 -0.00021 -0.00002 -0.00005 0.00001 -0.00011 0.00010 0.00003 0.00003 0.00003 0.00001 0.00015 0.00000 -0.00007 -0.00005 -0.00024 -0.00017 0.00014 0.00011 0.00006 0.00016 0.00017 -0.00003 -0.00014 -0.00009 0.00026 -0.00019 -0.00001 -0.00010 0.00013 0.00008 0.00007 -0.00015 0.00014 0.00014 -0.00030 0.00003 -0.00031 0.00028 0.00011 -0.00006 -0.00005 0.00008 0.00011 0.00018 -0.00017 -0.00008 -0.00006 0.00011 -0.00012 0.00001 -0.00031 -0.00018 -0.00002 0.00014 0.00012 0.00028 -0.00160 -0.00132 -0.00195 -0.00167 -0.00176 -0.00148 0.00024 0.00014 0.00020 0.00041 0.00031 0.00037 0.00018 0.00008 0.00014 0.00027 -0.00076 0.00037 -0.00066 -0.00035 -0.00040 -0.00045 -0.00050 -0.00056 0.00037 -0.00084 0.00009 0.00037 0.00026 0.00066 0.00055 0.00005 0.00041 -0.00090 -0.00054 -0.00003 0.00015 0.00008 0.00027 -0.00045 -0.00082 0.00054 0.00017 0.00065 0.00047 -0.00036 -0.00054 -0.00225 -0.00212 -0.00233 -0.00220 -0.00206 -0.00228 0.00052 0.00035 0.00021 -0.00073 -0.00053 0.00028 -0.00039 -0.00001 0.00011 0.00019 0.00005 -0.00047 0.00005 -0.00019 0.00004 -0.00001 0.00007 0.00010 -0.00005 -0.00005 -0.00003 0.00041 0.00000 -0.00014 -0.00003 -0.00038 -0.00021 0.00011 0.00023 -0.00003 0.00041 0.00021 0.00011 -0.00032 -0.00002 0.00048 -0.00045 0.00015 -0.00030 0.00015 0.00022 -0.00002 -0.00022 0.00042 0.00002 -0.00045 0.00001 -0.00037 0.00035 0.00017 -0.00001 -0.00017 0.00029 0.00028 0.00009 -0.00027 -0.00017 -0.00015 0.00010 -0.00002 -0.00007 -0.00059 -0.00009 -0.00013 0.00033 0.00005 0.00047 -0.00280 -0.00305 -0.00327 -0.00352 -0.00302 -0.00327 0.00026 0.00026 0.00027 0.00068 0.00067 0.00069 0.00025 0.00025 0.00026 0.00012 -0.00072 0.00033 -0.00050 0.00040 -0.00030 0.00019 -0.00052 0.00011 0.00032 0.00040 0.00061 -0.00006 0.00051 -0.00034 0.00023 -0.00062 -0.00040 -0.00083 -0.00061 0.00027 0.00015 -0.00030 -0.00042 -0.00023 -0.00045 0.00058 0.00036 0.00054 0.00065 -0.00028 -0.00017 -0.00340 -0.00339 -0.00383 -0.00270 -0.00269 -0.00313 4.08757 3.09468 3.09129 3.57833 3.62256 2.38582 2.66579 2.65842 1.94055 2.65278 2.65049 2.65785 2.06884 2.65875 2.06916 2.70559 2.69797 2.06296 2.07586 2.07583 2.07683 2.88317 2.08953 2.07683 2.08948 2.14411 1.86505 1.86471 1.87529 1.86361 1.82797 2.24929 2.00678 2.02712 2.04928 2.08160 2.15073 2.05331 2.09455 2.13476 2.06955 2.10390 2.10926 2.08676 2.13012 2.06623 2.05219 2.11063 2.12034 2.10577 2.11808 2.05933 1.86726 1.86760 1.82733 1.97285 1.95869 1.95904 2.15757 2.14863 1.97699 1.93970 1.89680 1.94273 1.89865 1.88513 1.90003 0.30689 -2.77635 2.63828 -0.44496 -1.66748 1.53246 -3.03479 -0.91563 1.16666 0.92550 3.04466 -1.15623 -1.06017 1.05898 3.14128 3.12364 -0.03090 -0.01742 3.11122 -0.00452 3.13622 3.13654 -0.00591 -3.10939 -0.00305 -0.02865 3.07769 3.10983 0.00084 0.03016 -3.07883 3.14008 0.00641 0.03461 -3.09906 -0.00911 3.13725 3.09978 -0.03705 0.00856 -3.14122 -3.12056 0.01285 -3.14024 -0.00325 -0.01144 3.12554 2.06884 -0.01995 -2.11229 -1.07190 3.12250 1.03015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000043 0.007399 0.002391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.786317e-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 R25 1 2 2 2 2 5 6 6 6 7 7 8 8 9 9 10 10 12 13 13 13 14 15 15 15 11 3 4 7 13 14 10 14 22 8 9 11 16 12 17 11 12 18 19 20 21 15 23 24 25 2.1628 1.6374 1.6357 1.894 1.9173 1.2624 1.4109 1.4068 1.0268 1.4037 1.4026 1.4067 1.0948 1.4071 1.0949 1.4317 1.4277 1.0916 1.0985 1.0985 1.099 1.5255 1.1057 1.0991 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 A40 A41 A42 3 3 3 4 4 7 10 10 14 2 2 8 7 7 11 7 7 12 6 6 11 1 1 8 9 9 10 2 2 2 19 19 20 5 5 6 14 14 14 23 23 24 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 4 7 13 7 13 13 14 22 22 8 9 9 11 16 16 12 17 17 11 12 12 8 10 10 10 18 18 19 20 21 20 21 21 6 15 15 23 24 25 24 25 25 122.8703 106.8718 106.8337 107.4331 106.7788 104.7118 128.8631 114.9736 116.1633 117.4163 119.2393 123.2534 117.6376 120.0256 122.304 118.564 120.5458 120.8643 119.5384 122.0459 118.4123 117.5809 120.9513 121.4663 120.6416 121.3576 118.0002 106.9694 106.9893 104.693 113.0513 112.234 112.2529 123.614 123.1087 113.2773 111.1706 108.6839 111.3177 108.7661 108.0071 108.8368 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 4 4 13 13 3 3 3 4 4 4 7 7 7 14 14 22 22 10 10 22 22 2 2 9 9 2 2 8 8 7 7 16 16 7 7 17 17 6 6 12 12 6 6 11 11 5 5 5 6 6 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 8 9 8 9 8 9 19 20 21 19 20 21 19 20 21 11 12 11 12 5 15 5 15 11 16 11 16 12 17 12 17 1 10 1 10 10 18 10 18 1 8 1 8 9 18 9 18 23 24 25 23 24 17.7441 -158.8987 151.3499 -25.293 -95.3667 87.9905 -173.8954 -52.4766 66.8295 52.9887 174.4074 -66.2864 -60.7576 60.6612 179.9673 178.9644 -1.7293 -1.0175 178.2888 -0.282 179.7094 179.6997 -0.3089 -178.1611 -0.1932 -1.6643 176.3036 178.1833 0.0188 1.7472 -176.4173 179.949 0.3903 2.0306 -177.5281 -0.5371 179.7423 177.6213 -2.0993 0.5032 -179.953 -178.8283 0.7156 -179.9531 -0.2234 -0.6394 179.0904 118.7307 -0.9488 -120.8057 -61.2607 179.0597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.0706699999999 AuxInfo=1/0/N:15,13,9,12,8,14,7,11,10,1,6,5,3,4,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ISO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s6;s1s8s10;s9s10;s2;s5s6;s14;s8;s9;s12;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.679056 0.000000 5.546823 1.453250 0.000000 6.809466 1.452612 2.513730 0.000000 5.600316 6.801829 7.747632 6.984343 0.000000 3.309033 5.962912 6.559119 6.568352 2.313085 0.000000 4.329496 1.734247 2.586934 2.590264 5.197576 4.228685 0.000000 2.996520 2.717651 2.933746 3.832928 5.276359 3.724505 1.395428 0.000000 4.895552 2.720840 3.845752 2.952612 4.116681 3.733802 1.400974 2.419031 0.000000 3.114339 4.547409 5.188762 5.187447 2.921047 1.415712 2.813197 2.438387 2.429304 0.000000 2.105298 4.014548 4.312798 4.970691 4.323667 2.446590 2.417690 1.393392 2.792646 1.415759 0.000000 4.421888 4.016377 4.981079 4.322677 2.790713 2.471014 2.423542 2.801561 1.388994 1.413360 2.434199 0.000000 6.297018 1.754851 2.598873 2.598317 7.358715 6.605930 2.742337 3.559985 3.528978 5.251996 4.748471 4.725784 0.000000 4.695783 6.923741 7.688855 7.319332 1.210173 1.427274 5.219821 4.974726 4.398334 2.539696 3.800099 3.010441 7.515829 0.000000 5.211493 8.318093 8.983095 8.777249 2.402916 2.442052 6.592645 6.166460 5.867745 3.808533 4.865279 4.486058 8.893845 1.499763 0.000000 3.029869 2.862264 2.540967 4.160339 6.328879 4.611778 2.162802 1.101078 3.415334 3.437667 2.167203 3.902314 3.635343 5.938179 7.031110 0.000000 5.992934 2.870215 4.185490 2.580832 4.533794 4.620683 2.168792 3.413864 1.098073 3.422038 3.890469 2.152965 3.583096 5.056067 6.553864 4.320088 0.000000 5.294027 4.878462 5.949195 4.945691 2.059417 2.717250 3.417086 3.899687 2.157638 2.179913 3.433426 1.098199 5.513330 2.690811 4.178039 5.000313 2.476255 0.000000 6.668134 2.412313 3.557817 2.868909 6.931703 6.483585 2.997475 3.975998 3.354419 5.194105 4.965737 4.481843 1.096715 7.223378 8.627278 4.300363 3.219769 5.104178 0.000000 5.791407 2.412041 2.868424 3.557121 7.478887 6.477604 2.995511 3.398209 3.937890 5.195508 4.514864 4.937786 1.096798 7.488056 8.775090 3.300276 4.239487 5.806546 1.760865 0.000000 7.260149 2.394895 2.932324 2.931326 8.411440 7.700361 3.735735 4.544242 4.518594 6.336827 5.793129 5.772706 1.101170 8.603545 9.990572 4.471978 4.428190 6.523691 1.745815 1.745975 0.000000 2.694314 6.465481 6.871911 7.216002 3.209474 1.035663 4.757130 3.967856 4.512607 2.084241 2.579126 3.369645 7.103493 2.118714 2.540749 4.672102 5.480256 3.737364 7.089765 6.846688 8.189927 0.000000 5.121731 8.616197 9.146700 9.085314 3.130921 2.765671 6.895529 6.355952 6.274758 4.123616 5.027239 4.930304 9.358100 2.174576 1.099684 7.145147 7.011221 4.725800 9.197794 9.240909 10.449236 2.614140 0.000000 6.306396 9.060320 9.824717 9.396884 2.561804 3.384804 7.362133 7.077517 6.487373 4.660292 5.831245 5.101467 9.606689 2.143382 1.104741 7.995562 7.040114 4.576240 9.245805 9.552904 10.692949 3.623316 1.767966 0.000000 5.068731 8.626381 9.246831 9.226071 3.134602 2.761837 6.902549 6.349462 6.304548 4.128717 5.011844 4.962543 9.040312 2.176172 1.099235 7.135861 7.059578 4.780772 8.779567 8.795566 10.140261 2.597348 1.777196 1.768351 0.000000 0.4468335 0.2238883 0.1546200 -10.03582 -9.99432 -9.97926 -9.94860 -9.94515 -9.93935 -9.92986 -9.92911 -9.92145 -7.92122 -5.94097 -5.93798 -5.93637 -1.08136 -1.01058 -0.95787 -0.89195 -0.82460 -0.76265 -0.73414 -0.72574 -0.69643 -0.66530 -0.63533 -0.59477 -0.56103 -0.54181 -0.51615 -0.50855 -0.46593 -0.44763 -0.44662 -0.43753 -0.42000 -0.41330 -0.41052 -0.39696 -0.39145 -0.38676 -0.37580 -0.37363 -0.36986 -0.35386 -0.33541 -0.31156 -0.29256 -0.27404 -0.26847 -0.25678 -0.25002 -0.24756 -0.24504 -0.23571 -0.22667 -0.08657 -0.08586 -0.07079 -0.03560 0.00886 0.02462 0.03041 0.03248 0.04566 0.05789 0.06260 0.06563 0.08992 0.09057 0.10109 0.11384 0.11990 0.12981 0.13893 0.15185 0.15505 0.15918 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.0706699999999 AuxInfo=1/0/N:15,13,9,12,8,14,7,11,10,1,6,5,3,4,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ISO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s6;s1s8s10;s9s10;s2;s5s6;s14;s8;s9;s12;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871482 0.000000 5.686970 1.637449 0.000000 7.114745 1.635725 2.874751 0.000000 5.645012 7.046706 8.068684 7.257656 0.000000 3.299850 6.108992 6.739852 6.784632 2.353476 0.000000 4.398612 1.893960 2.840509 2.849376 5.280194 4.215893 0.000000 3.077946 2.829433 3.063037 4.072341 5.394922 3.752457 1.403692 0.000000 4.988712 2.854697 4.106110 3.146258 4.229962 3.763372 1.402552 2.469130 0.000000 3.148433 4.698652 5.388751 5.414677 2.991275 1.410882 2.805327 2.476167 2.462857 0.000000 2.162777 4.140391 4.449781 5.201454 4.407459 2.456060 2.404404 1.406719 2.826487 1.431740 0.000000 4.479337 4.164570 5.224888 4.523871 2.885019 2.483217 2.415395 2.845935 1.407051 1.427669 2.456275 0.000000 6.649461 1.917258 2.859272 2.856942 7.722024 6.887481 3.017831 3.819364 3.765301 5.537468 5.024305 4.988861 0.000000 4.645010 7.098861 7.906757 7.553741 1.262372 1.406780 5.229905 5.011087 4.458590 2.541730 3.804818 3.053455 7.819849 0.000000 5.111380 8.499814 9.182568 9.030062 2.454482 2.449956 6.610905 6.198965 5.947365 3.824904 4.868254 4.550851 9.205625 1.525488 0.000000 3.153494 2.917266 2.563160 4.362779 6.445362 4.649738 2.169500 1.094756 3.448825 3.479694 2.196213 3.939521 3.853629 5.974610 7.061510 0.000000 6.082189 2.970171 4.446921 2.713118 4.667757 4.660077 2.174165 3.452909 1.094931 3.459715 3.920586 2.181598 3.767177 5.142107 6.663871 4.337489 0.000000 5.314413 5.038436 6.212924 5.144628 2.132161 2.698766 3.418006 3.937240 2.184030 2.166378 3.437104 1.091618 5.776264 2.721671 4.238724 5.030839 2.537056 0.000000 6.973764 2.472254 3.767023 2.986636 7.240828 6.712624 3.157752 4.158427 3.491772 5.415441 5.178862 4.668901 1.098523 7.483422 8.905525 4.450525 3.301692 5.297940 0.000000 6.087594 2.472524 2.985228 3.765319 7.775602 6.691027 3.157161 3.569347 4.082863 5.405760 4.717778 5.120316 1.098505 7.719620 9.011887 3.448274 4.341169 5.989555 1.832613 0.000000 7.572790 2.439802 3.066823 3.059904 8.753661 7.945920 3.942979 4.737764 4.703684 6.577691 6.016082 5.993931 1.099027 8.881453 10.279354 4.627437 4.574798 6.758530 1.824357 1.824544 0.000000 2.651893 6.588114 7.003986 7.422079 3.230748 1.026841 4.727497 3.972787 4.528220 2.065991 2.569701 3.369386 7.366263 2.075408 2.508687 4.695158 5.503101 3.709033 7.305064 7.044283 8.416408 0.000000 4.968278 8.754401 9.287598 9.295039 3.172440 2.757880 6.880038 6.349534 6.328392 4.114963 4.994404 4.972967 9.638459 2.183597 1.105730 7.133613 7.094207 4.770574 9.437921 9.440534 10.689353 2.568916 0.000000 6.202487 9.242939 10.037967 9.640521 2.567232 3.371430 7.376736 7.106257 6.559558 4.662679 5.826275 5.153938 9.913186 2.146933 1.099086 8.021068 7.149307 4.629181 9.518921 9.784759 10.983121 3.579341 1.792362 0.000000 4.923505 8.758640 9.380762 9.448653 3.184885 2.745029 6.872140 6.330192 6.340577 4.106746 4.970487 4.988421 9.296675 2.185440 1.105722 7.117339 7.126773 4.805863 9.019848 8.982347 10.387381 2.541255 1.789183 1.793147 0.000000 0.4397323 0.2082458 0.1469047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 5732 LenP2D= 18683. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 5.34D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1037.22146479697 -1036.82557710347 0.395887693507 -1037.40022318116 -0.574646077696 -1037.44223550755 -0.042012326385 -1037.73413675675 -0.291901249203 -1037.76391474366 -0.029777986912 -1037.77903554826 -0.015120804598 -1037.78116405016 -0.002128501905 -1037.78127442516 -0.000110375000 -1037.78129150383 -0.000017078670 -1037.78129390695 -0.000002403112 -1037.78129433304 -0.000000426094 -1037.78129435963 -0.000000026590 -1037.78129436397 -0.000000004342 -1037.78129436437 -0.000000000400 -1037.78129436447 -0.000000000094 -1037.78129436445 0.000000000020 -1037.78129436 17 1.027631811611e+03 -4.579336297517e+03 1.441456524668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.12579103e+00 9.68916466e-01 -1.59528460e+00 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 53 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008894166 0.013663195 -0.000076297 -0.057951592 0.004311468 -0.091470074 0.073255276 0.157553571 0.066663294 0.038458996 -0.164241001 0.078560195 0.011830865 -0.072758594 -0.002539377 -0.001574420 0.002481298 0.000460447 -0.059765221 0.001570608 -0.000699428 0.012732732 0.013936286 -0.001531276 0.010243947 -0.011514365 -0.001471872 -0.020439201 0.003009188 -0.001412288 0.004766747 -0.004399934 0.001120157 -0.005275370 -0.012678846 0.001677913 0.021281157 -0.005019110 -0.071938571 -0.000260688 0.070655822 0.002274527 -0.020325945 -0.001722171 -0.000054117 -0.000917433 -0.003936202 0.000159172 0.000368300 0.001824777 0.000276289 0.001932484 0.006707816 -0.000273111 -0.006020727 -0.004159149 0.005275253 -0.004907719 0.005669131 0.004920900 0.002381611 0.000121283 0.010189788 0.001481747 -0.007908197 -0.000234615 0.001866106 0.003246305 0.003142241 0.003763269 -0.000077293 -0.000006693 0.001969244 0.003664115 -0.003012457 0.164241001 0.037074852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.86095594149 -1037.86099287288 -0.000036931391 -1037.86097878972 0.000014083156 -1037.86099588710 -0.000017097380 -1037.86099621572 -0.000000328622 -1037.86099634154 -0.000000125819 -1037.86099636209 -0.000000020545 -1037.86099636255 -0.000000000459 -1037.86099636268 -0.000000000129 -1037.86099636272 -0.000000000047 -1037.86099636270 0.000000000024 -1037.86099636 11 1.025888768092e+03 -4.501261763891e+03 1.403799248539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.295441 -18.766950 -18.760922 -18.760849 -14.070236 -10.036596 -10.000650 -9.989501 -9.967292 -9.955456 -9.952902 -9.947630 -9.937994 -9.924203 -7.887550 -5.907279 -5.905514 -5.904734 -0.981043 -0.966452 -0.896637 -0.874806 -0.820735 -0.744212 -0.730473 -0.715541 -0.688641 -0.665400 -0.629689 -0.599740 -0.569597 -0.546484 -0.519463 -0.480963 -0.459599 -0.442930 -0.434706 -0.431594 -0.426337 -0.420146 -0.415114 -0.401368 -0.388919 -0.387160 -0.381249 -0.372340 -0.370413 -0.349394 -0.339618 -0.307621 -0.291127 -0.272825 -0.250667 -0.249554 -0.238160 -0.236263 -0.235323 -0.230630 -0.227845 -0.102384 -0.093348 -0.077998 -0.070632 -0.045063 -0.013252 -0.007653 0.009846 0.010492 0.029600 0.032257 0.058621 0.069139 0.078953 0.089140 0.102359 0.113219 0.123725 0.134773 0.136485 0.146917 0.156485 0.161560 0.164095 0.185251 0.189749 0.200606 0.220566 0.230989 0.235416 0.237799 0.244378 0.255679 0.259070 0.268700 0.292449 0.300654 0.315789 0.324455 0.327057 0.337201 0.349580 0.351742 0.366093 0.374780 0.379720 0.398000 0.408522 0.414421 0.419860 0.429697 0.451405 0.472252 0.478813 0.493441 0.514121 0.547692 0.553969 0.577446 0.587842 0.598551 0.609230 0.626626 0.645494 0.660839 0.690671 0.704878 0.718706 0.746401 0.762068 0.766927 0.775474 0.778512 0.804773 0.815751 0.848626 0.855636 0.879260 0.890659 0.911199 0.926954 0.946194 0.980463 1.015875 1.020613 1.033023 1.038783 1.054436 1.065097 1.073307 1.090555 1.114984 1.170211 1.228264 1.267889 1.301853 1.367073 1.387315 1.436770 1.504975 1.654810 5.054418 5.087672 5.112329 7.371046 13.555238 22.247958 22.383927 22.497280 22.518200 22.550742 22.592156 22.609081 22.684482 22.749357 31.470362 41.418018 41.439221 41.516059 191.618580 121.098098 29.117225 29.119449 29.119512 22.044246 15.958801 15.956913 15.956739 15.953019 15.953942 15.954211 15.954353 15.954114 15.954738 18.405842 17.468366 17.474062 17.475755 2.464058 2.578181 2.077867 2.837573 1.596818 1.739950 1.488492 1.760655 1.502331 0.901569 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5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.03884 0.97146 1.01627 0.74866 1.06542 0.74967 0.37121 0.85412 0.02379 0.00694 0.02641 0.74102 1.22740 0.97744 1.00567 1.13201 0.61085 1.79763 1.79673 1.79739 0.20949 0.20779 0.20956 0.70425 0.71039 0.70036 0.51100 0.26383 0.47668 1.13287 0.85892 0.97813 1.01828 1.18715 0.87219 1.19985 0.48474 0.32443 0.49216 1.13288 0.85892 0.97842 1.02027 1.21781 0.87371 1.16596 0.49913 0.32691 0.46929 1.13253 0.85918 0.97493 0.86256 1.32508 1.04475 1.00696 0.43654 0.22104 0.38144 1.15914 0.83110 0.82437 0.74817 0.96246 1.00179 1.15827 0.10676 0.16140 0.48083 1.17443 0.81390 0.74501 0.59535 0.79237 0.93657 0.84784 -0.03465 -0.01146 0.25957 1.17438 0.81399 0.75594 0.53274 0.91391 0.94687 0.75851 0.00636 0.09939 0.19426 1.17438 0.81402 0.75352 0.56026 0.91922 0.95059 0.74480 -0.02050 0.13365 0.21632 1.17440 0.81406 0.76732 0.29751 0.82664 0.93650 0.80432 -0.08276 -0.37867 0.17563 1.17449 0.81391 0.73360 0.77164 0.90813 0.77575 0.84605 0.23547 0.01407 0.30424 1.17436 0.81404 0.75444 0.55603 0.93085 0.92613 0.76375 0.04488 0.11376 0.23031 1.17432 0.81425 0.73456 0.78746 0.95296 0.96658 0.76231 0.23433 0.20364 0.10736 1.17459 0.81416 0.79633 0.24641 0.89456 0.84615 0.72213 0.06599 0.05528 0.15921 1.17418 0.81430 0.72461 0.73142 0.87232 0.94197 0.92938 0.15927 0.24401 0.20253 0.50322 0.18728 0.50624 0.20662 0.50055 0.17139 0.50180 0.23017 0.50174 0.23134 0.50104 0.20388 0.48734 0.21602 0.50379 0.25008 0.50431 0.22381 0.50418 0.25268 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 25 I S O O O N C C C C C C C C C H H H H H H H H H H 0.127219 0.920516 -0.548709 -0.543306 -0.244992 -0.434287 -0.118946 -0.196337 -0.246259 0.665057 -0.577362 -0.308539 -0.737777 0.225197 -0.793989 0.309501 0.287140 0.328058 0.268035 0.266924 0.295076 0.296636 0.246128 0.271881 0.243136 0.00000 -1.91682957e+00 9.97848829e-01 -1.68358387e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8721 2.5363 -4.2792 6.9629 -111.1667 -115.8429 -111.4288 -12.1277 -18.6695 1.8107 1.6461 -3.0301 1.3840 -12.1277 -18.6695 1.8107 -158.3957 -105.2059 -3.1521 -20.6670 -8.8268 -71.6112 -2.6378 -48.2439 -5.9445 8.3136 -5178.1408 -1891.1457 -318.9907 59.0447 -273.9240 131.7523 -9.7807 5.8580 -17.1023 -1391.5782 -930.3210 -404.1964 19.2333 -24.3840 73.0105 0 -1037.8609964 5.244E-9 9.107E-5 1.2238402,-2.2528188,1.0289786,-9.0166721,-13.8803038,1.346228 C01 [X(C9H10I1N1O3S1)] -1.9168296 0.9978488 -1.6835839 @ -0.000029729 0.000029750 0.000005502 0.000019531 -0.000049454 -0.000102445 0.000009061 0.000035420 0.000038839 0.000022819 0.000046758 0.000031654 0.000028568 -0.000225626 0.000037650 0.000179136 -0.000128174 0.000019487 0.000004488 -0.000094983 0.000039808 -0.000248758 0.000092594 0.000026012 -0.000085046 0.000091589 -0.000062306 -0.000275629 0.000162263 -0.000055801 0.000300432 -0.000209604 0.000012880 0.000161708 0.000030693 0.000036644 -0.000007118 -0.000002719 0.000094126 0.000065114 0.000208991 -0.000038840 -0.000224860 0.000013870 -0.000026231 0.000017370 0.000006898 -0.000019973 -0.000005760 -0.000014312 0.000012436 -0.000027073 -0.000034659 -0.000005827 0.000016269 0.000038050 -0.000019471 0.000012984 -0.000032337 -0.000016748 -0.000017491 0.000001566 -0.000032421 -0.000043052 0.000047382 -0.000000298 0.000039884 -0.000021046 0.000004343 0.000052270 0.000001251 -0.000007301 0.000034882 0.000005840 0.000028285 329.0706699999999 AuxInfo=1/0/N:15,13,9,12,8,14,7,11,10,1,6,5,3,4,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ISO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s6;s1s8s10;s9s10;s2;s5s6;s14;s8;s9;s12;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000270407 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10INO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.0706699999999 0 1 AuxInfo=1/0/N:15,13,9,12,8,14,7,11,10,1,6,5,3,4,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ISO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s6;s1s8s10;s9s10;s2;s5s6;s14;s8;s9;s12;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12161.inp" -scrdir="/scratch/" chk=000270407-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270407 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 5 0 0 0 0 2 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 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| 0.000372 0.000104 0.063009 0.017743 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.157772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.7127689379 179 407 179 59 59 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 25 25 25 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 0 329.0706699999999 AuxInfo=1/0/N:15,13,9,12,8,14,7,11,10,1,6,5,3,4,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ISO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s6;s1s8s10;s9s10;s2;s5s6;s14;s8;s9;s12;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.871482 0.000000 5.686970 1.637449 0.000000 7.114745 1.635724 2.874751 0.000000 5.645011 7.046706 8.068683 7.257656 0.000000 3.299850 6.108993 6.739852 6.784632 2.353475 0.000000 4.398612 1.893960 2.840509 2.849376 5.280194 4.215894 0.000000 3.077945 2.829434 3.063038 4.072342 5.394922 3.752458 1.403693 0.000000 4.988711 2.854697 4.106110 3.146258 4.229962 3.763372 1.402552 2.469130 0.000000 3.148433 4.698652 5.388751 5.414678 2.991275 1.410883 2.805328 2.476167 2.462857 0.000000 2.162777 4.140391 4.449781 5.201453 4.407458 2.456060 2.404404 1.406719 2.826486 1.431740 0.000000 4.479336 4.164571 5.224889 4.523871 2.885018 2.483216 2.415395 2.845936 1.407051 1.427668 2.456274 0.000000 6.649461 1.917259 2.859272 2.856942 7.722024 6.887481 3.017831 3.819364 3.765301 5.537468 5.024305 4.988862 0.000000 4.645010 7.098861 7.906757 7.553741 1.262372 1.406779 5.229905 5.011086 4.458590 2.541730 3.804818 3.053454 7.819849 0.000000 5.111380 8.499814 9.182568 9.030062 2.454482 2.449956 6.610905 6.198965 5.947365 3.824904 4.868254 4.550850 9.205625 1.525488 0.000000 3.153494 2.917267 2.563161 4.362780 6.445361 4.649738 2.169501 1.094756 3.448825 3.479694 2.196213 3.939521 3.853630 5.974610 7.061509 0.000000 6.082188 2.970171 4.446921 2.713119 4.667757 4.660077 2.174165 3.452909 1.094932 3.459715 3.920585 2.181598 3.767177 5.142107 6.663870 4.337490 0.000000 5.314412 5.038436 6.212924 5.144628 2.132162 2.698766 3.418006 3.937240 2.184030 2.166378 3.437103 1.091618 5.776264 2.721671 4.238725 5.030839 2.537056 0.000000 6.973764 2.472254 3.767023 2.986636 7.240827 6.712624 3.157752 4.158427 3.491772 5.415441 5.178861 4.668902 1.098522 7.483422 8.905525 4.450525 3.301692 5.297939 0.000000 6.087594 2.472525 2.985228 3.765320 7.775602 6.691027 3.157162 3.569348 4.082863 5.405760 4.717778 5.120317 1.098505 7.719620 9.011887 3.448275 4.341170 5.989555 1.832612 0.000000 7.572789 2.439802 3.066823 3.059904 8.753661 7.945920 3.942979 4.737764 4.703684 6.577691 6.016082 5.993931 1.099026 8.881453 10.279354 4.627438 4.574798 6.758529 1.824357 1.824543 0.000000 2.651893 6.588114 7.003986 7.422079 3.230748 1.026841 4.727497 3.972787 4.528220 2.065991 2.569701 3.369386 7.366263 2.075408 2.508687 4.695158 5.503101 3.709033 7.305064 7.044284 8.416408 0.000000 4.968278 8.754401 9.287598 9.295039 3.172440 2.757880 6.880038 6.349533 6.328392 4.114963 4.994404 4.972966 9.638460 2.183597 1.105730 7.133613 7.094206 4.770574 9.437921 9.440534 10.689352 2.568916 0.000000 6.202487 9.242939 10.037966 9.640521 2.567232 3.371430 7.376736 7.106257 6.559558 4.662679 5.826275 5.153937 9.913186 2.146933 1.099086 8.021067 7.149306 4.629182 9.518921 9.784759 10.983121 3.579341 1.792362 0.000000 4.923505 8.758640 9.380763 9.448653 3.184886 2.745029 6.872140 6.330191 6.340576 4.106746 4.970487 4.988420 9.296675 2.185440 1.105723 7.117339 7.126772 4.805864 9.019848 8.982347 10.387381 2.541255 1.789184 1.793148 0.000000 C9H10INO3S 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 0 329.0706699999999 AuxInfo=1/0/N:15,13,9,12,8,14,7,11,10,1,6,5,3,4,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:25ISO1O1O1NC3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s7;s6;s1s8s10;s9s10;s2;s5s6;s14;s8;s9;s12;s13;s13;s13;s6;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397324 0.2082458 0.1469047 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= 6441 NPrTT= 31955 LenC2= 5732 LenP2D= 18683. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 5.34D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1037.25031525668 -1036.15802681431 1.092288442370 -1037.09350102583 -0.935474211519 -1035.53348397573 1.560017050107 -1037.81714349450 -2.283659518775 -1037.77473077269 0.042412721813 -1037.76584591421 0.008884858481 -1037.85732180244 -0.091475888228 -1037.86083745058 -0.003515648148 -1037.86093244620 -0.000094995616 -1037.86095033172 -0.000017885522 -1037.86095232178 -0.000001990056 -1037.86095266884 -0.000000347067 -1037.86095269406 -0.000000025213 -1037.86095269590 -0.000000001844 -1037.86095269625 -0.000000000348 -1037.86095269625 -0.000000000004 -1037.86095269626 -0.000000000008 -1037.86095270 18 1.025888737319e+03 -4.501261558714e+03 1.403799099761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 939524096 MDV= 809632829 LenX= 809632829 LenY= 809600347 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523663 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697722. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 4.65D+02 9.76D+00. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 2.51D+02 4.17D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 7.11D-01 1.14D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 5.98D-04 3.00D-03. 61 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 2.09D-07 4.87D-05. 13 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 2.44D-11 4.43D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 4.36D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.634 2.726 187.840 2.258 -1.133 85.582 396.780 31.784 441.179 -12.450 -5.129 150.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.700S 2018-03-17T02:45:02.000+01:00 -88.29544 -18.76696 -18.76092 -18.76085 -14.07023 -10.03660 -10.00065 -9.98951 -9.96729 -9.95546 -9.95290 -9.94764 -9.93801 -9.92421 -7.88755 -5.90728 -5.90551 -5.90473 -0.98105 -0.96645 -0.89664 -0.87481 -0.82073 -0.74421 -0.73048 -0.71554 -0.68864 -0.66541 -0.62969 -0.59974 -0.56960 -0.54648 -0.51946 -0.48096 -0.45960 -0.44293 -0.43471 -0.43159 -0.42634 -0.42015 -0.41511 -0.40137 -0.38892 -0.38716 -0.38125 -0.37234 -0.37042 -0.34940 -0.33962 -0.30762 -0.29114 -0.27281 -0.25068 -0.24955 -0.23816 -0.23627 -0.23532 -0.23064 -0.22785 -0.10239 -0.09335 -0.07800 -0.07063 -0.04507 -0.01325 -0.00765 0.00987 0.01051 0.02958 0.03226 0.05863 0.06913 0.07896 0.08914 0.10236 0.11321 0.12374 0.13477 0.13649 0.14692 0.15650 0.16156 0.16408 0.18522 0.18974 0.20062 0.22056 0.23100 0.23541 0.23775 0.24437 0.25566 0.25905 0.26869 0.29245 0.30061 0.31582 0.32445 0.32707 0.33719 0.34957 0.35177 0.36609 0.37478 0.37973 0.39800 0.40852 0.41443 0.41982 0.42970 0.45142 0.47222 0.47880 0.49345 0.51414 0.54769 0.55397 0.57745 0.58786 0.59854 0.60923 0.62663 0.64551 0.66086 0.69068 0.70487 0.71872 0.74638 0.76207 0.76692 0.77548 0.77850 0.80479 0.81574 0.84863 0.85564 0.87927 0.89065 0.91120 0.92695 0.94618 0.98046 1.01589 1.02060 1.03302 1.03878 1.05441 1.06511 1.07331 1.09053 1.11497 1.17024 1.22827 1.26789 1.30182 1.36707 1.38733 1.43679 1.50499 1.65480 5.05442 5.08767 5.11234 7.37105 13.55520 22.24796 22.38393 22.49728 22.51820 22.55074 22.59215 22.60908 22.68448 22.74935 31.47037 41.41802 41.43922 41.51604 191.61858 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 25 I S O O O N C C C C C C C C C H H H H H H H H H H 0.127272 0.920503 -0.548702 -0.543331 -0.244930 -0.434299 -0.118746 -0.196195 -0.246386 0.664954 -0.577567 -0.308481 -0.737758 0.225166 -0.794023 0.309435 0.287154 0.328145 0.268027 0.266913 0.295067 0.296626 0.246134 0.271879 0.243143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I S O O O N C C C C C C C C C 0.127272 0.920503 -0.548702 -0.543331 -0.244930 -0.137673 -0.118746 0.113240 0.040767 0.664954 -0.577567 0.019665 0.092250 0.225166 -0.032867 0.00000 -2.09282579e+00 -4.21761266e-01 1.71656724e+00 2.42634199e+02 2.72598297e+00 1.87839735e+02 2.25768110e+00 -1.13292380e+00 8.55815721e+01 -70.5280 -7.9690 -0.0009 0.0007 0.0008 4.3267 5.7425 29.7265 49.8240 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 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|A|A|A -70.5272 29.7205 49.8102 63.2176 82.7327 101.8324 108.5841 142.5627 154.0657 176.7871 193.9183 202.1600 226.6388 242.2048 306.3618 334.0281 349.9721 376.8212 411.7683 427.8826 447.4491 539.8977 558.8568 582.5646 598.1549 637.0529 688.2353 692.5862 745.8600 786.9251 819.0226 866.6496 887.2776 908.4194 932.7964 969.4971 983.2370 997.2742 1001.0818 1008.2054 1034.6068 1068.3402 1138.5527 1219.0942 1241.4713 1289.0847 1302.4096 1350.7366 1380.4637 1382.5601 1407.4453 1420.9200 1435.0040 1453.5680 1466.4649 1505.2289 1573.8948 1580.4792 1642.4819 2990.6443 3029.2085 3075.4452 3138.7346 3154.4465 3155.7930 3179.2026 3183.6501 3185.0765 3447.4312 1.0351 6.3881 4.3189 6.3840 8.7712 6.2539 4.2030 4.3893 1.0945 5.5147 7.9875 7.3882 6.0901 4.3337 7.4929 8.5888 5.1842 5.7205 5.5120 5.8768 3.6329 4.3740 4.6306 3.3538 5.2010 7.1108 3.9918 1.4843 3.5193 11.9161 4.6714 1.3989 3.0781 1.3789 6.1867 1.3677 2.0251 1.3362 3.3815 1.8976 1.6714 2.1879 1.3220 3.3710 1.4105 1.8830 1.1415 4.6313 1.3693 3.7449 1.0530 1.0555 1.7547 1.3713 1.0464 2.1070 6.0999 6.4895 4.9515 1.0386 1.0246 1.0982 1.0982 1.0923 1.0914 1.1071 1.1080 1.0954 1.0765 0.0030 0.0033 0.0063 0.0150 0.0354 0.0382 0.0292 0.0526 0.0153 0.1015 0.1770 0.1779 0.1843 0.1498 0.4144 0.5646 0.3741 0.4786 0.5506 0.6339 0.4285 0.7512 0.8521 0.6706 1.0964 1.7003 1.1140 0.4195 1.1535 4.3476 1.8462 0.6190 1.4277 0.6704 3.1716 0.7574 1.1535 0.7830 1.9967 1.1365 1.0541 1.4713 1.0097 2.9518 1.2809 1.8436 1.1409 4.9785 1.5375 4.2176 1.2289 1.2556 2.1290 1.7070 1.3258 2.8126 8.9027 9.5508 7.8702 5.4728 5.5393 6.1199 6.3743 6.4040 6.4040 6.5929 6.6164 6.5476 7.5380 0.2643 5.1210 2.3893 10.3404 0.6017 4.0189 3.1564 1.2690 0.0564 1.5388 0.8960 0.7029 9.9928 0.7532 21.2567 5.1636 36.6660 4.9876 18.9466 9.6262 11.4875 2.5306 29.8844 17.1682 93.0313 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