Gaussian 09 GINC-KIMIK2074 CBGUSER 000277649 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 333.8505399999999 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16IIOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3204.inp" -scrdir="/scratch/" chk=000277649.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 000277649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 127 16 16 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 7 8 5 15 6 16 6 7 9 8 10 11 12 13 14 2.1505 2.1505 1.4355 0.9874 1.4355 0.9874 1.5609 1.5181 1.1151 1.5181 1.1152 1.1081 1.1019 1.1019 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 3 6 6 7 4 4 4 5 5 8 1 1 1 5 5 11 2 2 2 6 6 13 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14 110.5921 110.5943 102.8369 112.0307 108.5251 110.2874 110.868 111.9307 102.8376 112.0332 108.5304 110.2864 110.8669 111.9251 111.7964 107.6805 106.6692 110.5275 112.3645 107.5587 111.7994 106.6653 107.677 112.3672 110.528 107.5594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 16 16 16 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 4 4 4 5 5 5 10 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 9 5 8 10 4 8 10 4 8 10 4 8 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 168.58 50.1661 -73.9251 -168.585 -50.1707 73.9188 -179.9815 60.3855 -64.1514 -60.3514 -179.9844 55.4787 64.1943 -55.4387 -179.9756 -68.4152 171.6506 51.4918 177.6866 57.7524 -62.4064 53.7527 -66.1814 173.6598 68.4109 -51.4952 -171.6569 -177.6892 62.4047 -57.7571 -53.7617 -173.6678 66.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 1953 NPrTT= 9207 LenC2= 1937 LenP2D= 7135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 4.24D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00527 0.00563 0.00713 0.01222 0.04336 0.04674 0.04994 0.05173 0.05540 0.05566 0.05788 0.05830 0.07001 0.07321 0.12272 0.12404 0.15549 0.15915 0.16000 0.16000 0.16000 0.16033 0.16957 0.19357 0.19706 0.20242 0.22321 0.22526 0.29299 0.30554 0.31887 0.32061 0.32126 0.32798 0.32867 0.33477 0.34002 0.40210 0.41811 0.49968 0.50607 RFO step: Lambda=-2.30257922D-06. 1 2 3 0.00134861 0.00000413 0.00000000 0.00000426 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 4.20834 4.20834 2.76981 1.87839 2.76981 1.87839 2.93234 2.89657 2.09765 2.89657 2.09765 2.07471 2.08012 2.08012 2.07471 1.89133 1.89134 1.83239 1.97044 1.93887 1.91474 1.89527 1.90955 1.83240 1.97044 1.93888 1.91473 1.89526 1.90955 1.93002 1.84240 1.82375 1.94985 1.95845 1.95168 1.93002 1.82375 1.84240 1.95845 1.94985 1.95168 3.03767 0.95247 -1.20012 -3.03766 -0.95245 1.20014 3.14154 1.01950 -1.06670 -1.01961 3.14154 1.05534 1.06660 -1.05544 3.14155 -1.13270 3.10390 0.89602 3.11349 1.06691 -1.14097 1.03605 -1.01054 3.06477 1.13272 -0.89601 -3.10388 -3.11346 1.14100 -1.06688 -1.03604 -3.06476 1.01054 -0.00004 -0.00004 -0.00008 -0.00023 -0.00008 -0.00023 0.00056 -0.00024 -0.00001 -0.00024 -0.00001 0.00001 0.00006 0.00006 0.00001 0.00029 0.00029 0.00019 -0.00022 0.00002 0.00009 -0.00008 0.00001 0.00019 -0.00022 0.00002 0.00009 -0.00008 0.00001 -0.00007 0.00006 0.00005 0.00003 -0.00001 -0.00006 -0.00007 0.00005 0.00006 -0.00001 0.00003 -0.00006 0.00008 -0.00003 0.00011 -0.00009 0.00003 -0.00011 0.00000 0.00010 0.00008 -0.00010 0.00000 -0.00002 -0.00008 0.00002 0.00000 0.00011 0.00005 0.00012 -0.00005 -0.00011 -0.00004 -0.00002 -0.00007 0.00000 -0.00011 -0.00012 -0.00005 0.00005 0.00004 0.00011 0.00002 0.00000 0.00007 -0.00002 -0.00002 0.00007 0.00012 0.00007 0.00012 0.00014 -0.00004 0.00001 -0.00004 0.00001 -0.00005 -0.00002 -0.00002 -0.00005 -0.00007 -0.00007 0.00026 -0.00033 -0.00018 0.00007 0.00026 -0.00004 0.00025 -0.00033 -0.00018 0.00007 0.00026 -0.00004 -0.00021 -0.00003 -0.00025 0.00002 0.00008 0.00036 -0.00021 -0.00025 -0.00003 0.00008 0.00002 0.00036 -0.00027 -0.00034 0.00010 0.00027 0.00034 -0.00010 0.00001 0.00022 0.00006 -0.00019 0.00001 -0.00014 -0.00004 0.00016 0.00001 0.00125 0.00141 0.00087 0.00109 0.00125 0.00070 0.00075 0.00091 0.00037 -0.00126 -0.00087 -0.00141 -0.00109 -0.00070 -0.00125 -0.00076 -0.00037 -0.00091 0.00017 0.00017 -0.00064 -0.00059 -0.00064 -0.00059 0.00133 -0.00067 0.00001 -0.00067 0.00001 0.00014 0.00008 0.00008 0.00014 0.00146 0.00145 0.00045 -0.00035 0.00022 0.00060 -0.00047 -0.00041 0.00044 -0.00035 0.00021 0.00061 -0.00046 -0.00041 -0.00011 0.00011 0.00051 0.00032 0.00009 -0.00090 -0.00011 0.00051 0.00011 0.00009 0.00032 -0.00091 0.00647 0.00565 0.00628 -0.00648 -0.00566 -0.00629 0.00007 -0.00010 0.00032 0.00023 0.00007 0.00048 -0.00020 -0.00036 0.00005 -0.00154 -0.00181 -0.00093 -0.00228 -0.00255 -0.00166 -0.00182 -0.00209 -0.00120 0.00152 0.00091 0.00179 0.00225 0.00163 0.00252 0.00181 0.00119 0.00208 0.00016 0.00016 -0.00057 -0.00047 -0.00057 -0.00047 0.00146 -0.00071 0.00002 -0.00071 0.00002 0.00009 0.00006 0.00006 0.00009 0.00139 0.00139 0.00071 -0.00068 0.00004 0.00067 -0.00021 -0.00045 0.00069 -0.00068 0.00003 0.00068 -0.00020 -0.00045 -0.00032 0.00008 0.00026 0.00034 0.00017 -0.00055 -0.00032 0.00026 0.00009 0.00017 0.00034 -0.00055 0.00620 0.00531 0.00638 -0.00621 -0.00532 -0.00639 0.00008 0.00012 0.00038 0.00004 0.00008 0.00035 -0.00024 -0.00020 0.00006 -0.00029 -0.00040 -0.00006 -0.00119 -0.00130 -0.00096 -0.00106 -0.00117 -0.00084 0.00027 0.00004 0.00038 0.00115 0.00093 0.00127 0.00105 0.00083 0.00116 4.20850 4.20850 2.76924 1.87792 2.76924 1.87792 2.93381 2.89586 2.09767 2.89587 2.09767 2.07479 2.08018 2.08018 2.07479 1.89272 1.89272 1.83310 1.96976 1.93891 1.91541 1.89506 1.90910 1.83310 1.96976 1.93891 1.91541 1.89506 1.90910 1.92970 1.84249 1.82402 1.95019 1.95862 1.95113 1.92970 1.82402 1.84249 1.95862 1.95019 1.95113 3.04387 0.95778 -1.19374 -3.04387 -0.95777 1.19375 -3.14157 1.01962 -1.06632 -1.01957 -3.14157 1.05568 1.06636 -1.05564 -3.14157 -1.13299 3.10350 0.89596 3.11230 1.06561 -1.14194 1.03499 -1.01171 3.06394 1.13298 -0.89596 -3.10351 -3.11231 1.14193 -1.06561 -1.03499 -3.06394 1.01171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000562 0.000124 0.003907 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.066969e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 7 8 5 15 6 16 6 7 9 8 10 11 12 13 14 2.227 2.227 1.4657 0.994 1.4657 0.994 1.5517 1.5328 1.11 1.5328 1.11 1.0979 1.1008 1.1008 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 5 6 3 3 3 6 6 7 4 4 4 5 5 8 1 1 1 5 5 11 2 2 2 6 6 13 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14 108.3655 108.3657 104.9882 112.8979 111.0892 109.7065 108.5909 109.4092 104.989 112.8977 111.0896 109.7061 108.5903 109.4091 110.5819 105.5619 104.4934 111.7181 112.2111 111.8228 110.5819 104.4934 105.5619 112.211 111.718 111.823 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 15 15 16 16 16 3 3 3 7 7 7 9 9 9 3 3 3 6 6 6 9 9 9 4 4 4 5 5 5 10 10 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 9 5 8 10 4 8 10 4 8 10 4 8 10 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 174.0459 54.5725 -68.7618 -174.0449 -54.5716 68.7628 -180.0031 58.4129 -61.1175 -58.4192 -180.0032 60.4664 61.1119 -60.4721 -180.0025 -64.8989 177.8404 51.3383 178.3899 61.1292 -65.3729 59.3613 -57.8994 175.5985 64.8998 -51.3373 -177.8395 -178.3884 65.3745 -61.1277 -59.3607 -175.5979 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.8505399999999 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16IIOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 7.519978 0.000000 3.457457 4.759961 0.000000 4.759686 3.457523 3.559530 0.000000 3.058345 4.487732 1.435518 2.343629 0.000000 4.487672 3.058429 2.343651 1.435474 1.560878 0.000000 2.150493 5.578649 2.449506 2.793631 1.518063 2.526661 0.000000 5.578532 2.150526 2.793988 2.449510 2.526648 1.518066 3.865316 0.000000 3.175545 4.809909 2.078817 2.638159 1.115145 2.218097 2.193759 2.757235 0.000000 4.810067 3.175640 2.637788 2.078857 2.218093 1.115159 2.757551 2.193702 3.144945 0.000000 2.701873 5.662144 3.399852 2.420790 2.170777 2.755172 1.108144 4.162541 2.583978 3.058647 0.000000 2.682930 5.709181 2.692601 3.255654 2.188958 2.818300 1.101865 4.215816 3.121556 2.591966 1.782923 0.000000 5.708921 2.682902 3.256200 2.692690 2.818306 2.188991 4.215673 1.101862 2.591671 3.121547 4.406906 4.799223 0.000000 5.662191 2.701846 2.421242 3.399843 2.755197 2.170780 4.162725 1.108136 3.058187 2.583837 4.708535 4.407312 1.782922 0.000000 2.924316 5.744799 0.987431 4.317164 2.008188 3.234723 2.588682 3.748084 2.449169 3.496246 3.642253 2.835830 4.093159 3.331452 0.000000 5.744526 2.924427 4.317225 0.987432 3.234725 2.008176 3.747762 2.588758 3.496579 2.449200 3.330999 4.092655 2.836011 3.642294 5.153264 0.000000 4.0322977 0.1355576 0.1324294 -9.94946 -0.96597 -0.95196 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-0.03479 -0.00073 0.01408 0.00665 0.00064 -0.01981 -0.01452 0.00085 -0.00003 0.00133 0.00069 -0.00029 0.00024 0.00471 -0.00508 -0.02710 0.00480 0.02581 0.01247 0.03088 0.05606 -0.06440 0.05574 0.02085 -0.03886 0.07965 0.03879 0.02532 -0.00532 0.00299 -0.06002 0.06831 0.04730 0.00897 0.02458 0.00024 0.02793 0.01124 0.01549 -0.00873 0.43664 0.07837 -0.29582 0.08567 0.24382 -0.10964 -0.35664 0.85774 0.47729 -0.36958 -0.84179 -0.58567 0.30257 -0.51020 0.53420 0.01146 0.00938 -0.01375 0.28696 0.11568 -0.22291 0.07773 -0.13045 0.09705 -0.01103 -0.48352 0.42273 -0.19861 0.20048 -0.34522 0.35784 -0.02796 -0.10200 0.01587 0.15588 -0.02694 0.15179 -0.15670 0.01945 0.26828 -0.11642 -0.95951 -0.23460 1.17820 -1.46787 0.40380 -0.20203 0.32835 0.09047 0.26964 -0.35904 -0.06446 -0.31921 -0.21359 0.30034 0.07009 -0.04374 -0.29457 0.19334 -0.04451 0.03141 0.03217 0.01591 -0.03121 -0.02553 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03550 0.95699 0.76890 1.03186 1.04266 0.39041 0.80659 0.81357 0.02520 0.02958 0.03211 1.03550 0.95699 0.76887 1.03186 1.04268 0.39038 0.80661 0.81360 0.02520 0.02958 0.03211 1.13228 0.85955 0.93880 0.91283 1.10548 1.05329 1.30446 0.33898 0.30904 0.49505 1.13228 0.85955 0.93879 0.91283 1.10551 1.05322 1.30453 0.33902 0.30896 0.49509 1.17447 0.81404 0.75145 0.50986 0.87661 0.74130 0.92544 0.07079 0.00543 0.13636 1.17447 0.81404 0.75145 0.50984 0.87662 0.74127 0.92548 0.07079 0.00535 0.13641 1.17438 0.81416 0.71988 0.85482 0.74271 0.94572 0.93944 0.10652 0.27767 0.27614 1.17438 0.81416 0.71988 0.85480 0.74270 0.94573 0.93943 0.10654 0.27771 0.27610 0.51066 0.24309 0.51065 0.24310 0.49992 0.15990 0.50638 0.19484 0.50638 0.19484 0.49993 0.15991 0.48204 0.16288 0.48204 0.16288 -0.0001 0.0003 0.0002 0.0004 -82.0148 -78.5481 -78.0412 -5.1133 -0.6713 -2.7196 -2.4801 0.9866 1.4935 -5.1133 -0.6713 -2.7196 -14.7939 2.5922 -19.1206 -4.6119 0.2848 -6.7820 -4.8010 0.4133 -6.3547 -0.5723 -3828.9259 -346.6643 -171.4421 -149.2213 42.4444 -76.7347 -2.6266 -24.4310 -11.4507 -698.6324 -697.6367 -94.1376 -7.1180 -12.0241 -17.5385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.8505399999999 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16IIOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 7.633302 0.000000 3.479955 4.868284 0.000000 4.868362 3.479964 3.654322 0.000000 3.115896 4.541889 1.465720 2.394297 0.000000 4.541893 3.115896 2.394286 1.465719 1.551728 0.000000 2.226959 5.628612 2.499222 2.817466 1.532800 2.522182 0.000000 5.628607 2.226958 2.817376 2.499220 2.522176 1.532800 3.874773 0.000000 3.228727 4.845175 2.133390 2.625286 1.110031 2.176764 2.170823 2.749749 0.000000 4.845133 3.228721 2.625312 2.133394 2.176756 1.110030 2.749700 2.170822 3.087563 0.000000 2.734329 5.749106 3.451472 2.481827 2.190952 2.792579 1.097887 4.206728 2.515567 3.135771 0.000000 2.719924 5.780284 2.736567 3.296185 2.199262 2.836090 1.100752 4.239263 3.103912 2.609277 1.820852 0.000000 5.780322 2.719923 3.296084 2.736555 2.836094 2.199260 4.239301 1.100752 2.609340 3.103910 4.444765 4.832439 0.000000 5.749045 2.734330 2.481707 3.451469 2.792558 2.190951 4.206680 1.097887 3.135822 2.515567 4.773841 4.444668 1.820854 0.000000 2.908318 5.850504 0.994001 4.386634 2.013569 3.271538 2.642252 3.752155 2.449450 3.510024 3.663150 2.914014 4.091206 3.395473 0.000000 5.850579 2.908328 4.386625 0.994001 3.271547 2.013571 3.752237 2.642246 3.510005 2.449465 3.395590 4.091300 2.913989 3.663149 5.206443 0.000000 3.8949368 0.1316576 0.1285333 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 1953 NPrTT= 9207 LenC2= 1937 LenP2D= 7109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 4.58D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -329.982459729024 -329.982562812302 -0.000103083279 -330.123885374174 -0.141322561872 -330.124053122037 -0.000167747863 -330.124988136531 -0.000935014494 -330.125083585550 -0.000095449019 -330.125086312709 -0.000002727159 -330.125086517247 -0.000000204539 -330.125086521228 -0.000000003981 -330.125086521314 -0.000000000086 -330.125086521309 0.000000000005 -330.125086521 11 3.129420968807e+02 -1.456711252845e+03 4.666129183256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12737630. IVT= 48570 IEndB= 48570 NGot= 402653184 MDV= 390836089 LenX= 390836089 LenY= 390826044 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.64313919e-05 1.16166009e-04 8.27069303e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 53 8 8 6 6 6 6 1 1 1 1 1 1 1 1 0.015496233 -0.004031942 0.003732994 -0.015487731 0.004032723 -0.003732630 -0.000029857 -0.022288284 -0.010305076 0.000020788 0.022309165 0.010305755 -0.009149553 -0.004078831 -0.001693395 0.009144756 0.004049046 0.001673628 -0.012349147 0.022554847 -0.003170009 0.012337315 -0.022549522 0.003178333 -0.002449711 0.008688525 -0.002671080 0.002456017 -0.008677827 0.002682296 0.002472426 -0.005398757 0.001440338 -0.000135058 -0.004239073 -0.000080020 0.000138759 0.004239706 0.000080871 -0.002466905 0.005392493 -0.001442633 0.003832135 -0.001413958 0.001195892 -0.003830466 0.001411690 -0.001195263 0.022554847 0.008683446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -330.131900223707 -330.131954559400 -0.000054335694 -330.131952440893 0.000002118507 -330.131955896156 -0.000003455263 -330.131955920486 -0.000000024330 -330.131955934779 -0.000000014293 -330.131955935183 -0.000000000405 -330.131955935231 -0.000000000047 -330.131955935234 -0.000000000003 -330.131955935 9 3.126928369908e+02 -1.447742416873e+03 4.622402079728e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736960. IVT= 48570 IEndB= 48570 NGot= 402653184 MDV= 390836089 LenX= 390836089 LenY= 390826044 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= 4851 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 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 -18.781354 -18.781352 -9.984779 -9.984706 -9.957010 -9.956999 -0.959196 -0.946464 -0.744246 -0.713887 -0.661376 -0.617667 -0.571941 -0.549375 -0.505974 -0.453681 -0.434141 -0.427496 -0.402042 -0.387370 -0.362964 -0.338994 -0.319315 -0.316586 -0.293846 -0.250364 -0.248667 -0.242892 -0.240881 -0.239509 -0.237561 -0.092118 -0.076838 0.010377 0.024160 0.028740 0.037123 0.040234 0.040420 0.051755 0.069155 0.101669 0.105470 0.121948 0.126975 0.128042 0.144159 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10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03700 0.95483 0.76247 1.02389 1.04467 0.41654 0.80879 0.82901 0.02397 0.03035 0.03408 1.03700 0.95483 0.76247 1.02389 1.04467 0.41654 0.80879 0.82901 0.02397 0.03035 0.03408 1.13234 0.85949 0.94266 0.92415 1.10322 1.03893 1.29802 0.33575 0.31963 0.49890 1.13234 0.85949 0.94266 0.92415 1.10322 1.03895 1.29801 0.33574 0.31964 0.49889 1.17447 0.81405 0.74782 0.52056 0.87234 0.73637 0.92878 0.07012 0.00467 0.13960 1.17447 0.81405 0.74781 0.52056 0.87234 0.73637 0.92877 0.07011 0.00468 0.13959 1.17447 0.81413 0.72699 0.83866 0.71307 0.93424 0.94228 0.12832 0.25218 0.27647 1.17447 0.81413 0.72699 0.83866 0.71307 0.93424 0.94228 0.12832 0.25217 0.27648 0.51197 0.24648 0.51197 0.24648 0.50388 0.16053 0.50665 0.19688 0.50665 0.19688 0.50388 0.16052 0.47904 0.16633 0.47904 0.16633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I O O C C C C H H H H H H H H 0.034406 0.034402 -0.453085 -0.453082 -0.008776 -0.008775 -0.800806 -0.800808 0.241556 0.241551 0.335598 0.296475 0.296475 0.335602 0.354634 0.354633 0.00000 3.67928846e-05 9.92696999e-07 -5.82133655e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 0.0000 0.0001 -83.4751 -78.6040 -78.5033 -4.8366 -0.0561 -3.0971 -3.2810 1.5902 1.6908 -4.8366 -0.0561 -3.0971 -15.0628 2.5948 -19.2109 -4.6212 0.3371 -6.8154 -4.7313 0.3586 -6.3438 -0.5806 -3968.2132 -356.1609 -170.3484 -140.9469 59.2935 -58.4302 -4.6384 -3.5793 -11.9263 -717.1369 -722.4866 -96.6588 -8.0591 -2.1346 -10.0157 0 -330.1319559 5.156E-9 1.895E-4 -2.4393516,1.1822551,1.2570965,-3.59587,-0.0417133,-2.3026136 C01 [X(C4H8I2O2)] 0.0000368 0.000001 -0.0000058 @ -0.000046726 -0.000049958 0.000023951 0.000046577 0.000050251 -0.000023892 0.000603757 0.000184043 0.000052038 -0.000601232 -0.000184126 -0.000052665 0.000214360 -0.000181973 -0.000253877 -0.000214887 0.000181499 0.000255058 0.000110405 -0.000343210 0.000260822 -0.000110904 0.000342674 -0.000260997 0.000043616 0.000007773 -0.000008321 -0.000044656 -0.000006992 0.000007899 -0.000048753 0.000030482 -0.000078131 -0.000046785 0.000048270 -0.000047929 0.000046865 -0.000048605 0.000047832 0.000048354 -0.000029821 0.000078737 -0.000291967 -0.000108683 0.000001524 0.000291977 0.000108378 -0.000002048 333.8505399999999 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16IIOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000277649 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H8I2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 333.8505399999999 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16IIOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3574.inp" -scrdir="/scratch/" chk=000277649-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 000277649 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 127 16 16 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000626 0.000194 0.008877 0.003560 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.282139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.6774015986 98 214 98 31 31 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.8505399999999 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16IIOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 7.633302 0.000000 3.479955 4.868285 0.000000 4.868362 3.479964 3.654323 0.000000 3.115896 4.541889 1.465720 2.394298 0.000000 4.541893 3.115897 2.394287 1.465719 1.551728 0.000000 2.226958 5.628612 2.499223 2.817466 1.532800 2.522182 0.000000 5.628606 2.226959 2.817376 2.499220 2.522176 1.532801 3.874773 0.000000 3.228727 4.845175 2.133390 2.625286 1.110031 2.176764 2.170823 2.749748 0.000000 4.845133 3.228721 2.625313 2.133394 2.176756 1.110030 2.749700 2.170822 3.087563 0.000000 2.734329 5.749107 3.451472 2.481827 2.190952 2.792579 1.097887 4.206728 2.515567 3.135771 0.000000 2.719923 5.780284 2.736567 3.296186 2.199261 2.836090 1.100753 4.239263 3.103912 2.609277 1.820852 0.000000 5.780322 2.719924 3.296084 2.736555 2.836094 2.199260 4.239300 1.100753 2.609339 3.103910 4.444765 4.832439 0.000000 5.749045 2.734331 2.481706 3.451469 2.792558 2.190952 4.206679 1.097887 3.135822 2.515568 4.773841 4.444668 1.820855 0.000000 2.908318 5.850504 0.994001 4.386635 2.013569 3.271538 2.642252 3.752155 2.449450 3.510024 3.663150 2.914014 4.091206 3.395473 0.000000 5.850578 2.908329 4.386625 0.994000 3.271547 2.013571 3.752237 2.642246 3.510005 2.449464 3.395590 4.091300 2.913989 3.663150 5.206443 0.000000 C4H8I2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.8505399999999 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16IIOOCCCCHHHHHHHH/rB:;;;s3;s4s5;s1s5;s2s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;; 3.8949353 0.1316576 0.1285333 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= 1953 NPrTT= 9207 LenC2= 1937 LenP2D= 7109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 98 RedAO= T EigKep= 4.58D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -330.001524065959 -329.997559408333 0.003964657626 -330.130757165114 -0.133197756781 -330.130992273754 -0.000235108640 -330.131830779942 -0.000838506187 -330.131972806936 -0.000142026995 -330.131974459774 -0.000001652837 -330.131974616463 -0.000000156690 -330.131974622052 -0.000000005589 -330.131974622160 -0.000000000108 -330.131974622164 -0.000000000004 -330.131974622 11 3.126927905044e+02 -1.447742248960e+03 4.622400822353e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12737120. IVT= 48730 IEndB= 48730 NGot= 402653184 MDV= 390835929 LenX= 390835929 LenY= 390825884 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652922 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=12728649. 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= 4851 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.07D-15 1.96D-09 XBig12= 2.49D+02 9.57D+00. AX will form 51 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.07D-15 1.96D-09 XBig12= 3.20D+01 1.52D+00. 48 vectors produced by pass 2 Test12= 4.07D-15 1.96D-09 XBig12= 7.86D-02 5.01D-02. 48 vectors produced by pass 3 Test12= 4.07D-15 1.96D-09 XBig12= 4.12D-05 1.02D-03. 29 vectors produced by pass 4 Test12= 4.07D-15 1.96D-09 XBig12= 1.79D-09 7.45D-06. 3 vectors produced by pass 5 Test12= 4.07D-15 1.96D-09 XBig12= 1.19D-13 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 227 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.457 -10.692 66.716 12.521 -3.857 51.657 266.974 -30.490 110.190 34.027 -6.051 83.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT323.300S 2018-03-20T10:38:18.000+01:00 -18.78136 -18.78136 -9.98478 -9.98470 -9.95701 -9.95700 -0.95920 -0.94647 -0.74425 -0.71389 -0.66138 -0.61767 -0.57194 -0.54938 -0.50597 -0.45368 -0.43414 -0.42750 -0.40204 -0.38737 -0.36297 -0.33900 -0.31932 -0.31659 -0.29385 -0.25037 -0.24867 -0.24290 -0.24088 -0.23951 -0.23756 -0.09212 -0.07684 0.01038 0.02416 0.02875 0.03712 0.04023 0.04042 0.05175 0.06915 0.10167 0.10547 0.12195 0.12697 0.12804 0.14416 0.15830 0.16838 0.19501 0.20493 0.21411 0.24790 0.28332 0.28374 0.31707 0.31823 0.35644 0.36794 0.40619 0.41760 0.42711 0.44347 0.49966 0.61787 0.61886 0.64707 0.70375 0.73238 0.74792 0.75063 0.76413 0.78202 0.79377 0.82098 0.82539 0.91642 0.92013 0.95288 0.95408 0.99538 1.01436 1.06330 1.11392 1.15311 1.20555 1.22208 1.31926 1.62742 1.65948 12.25573 13.00314 22.41672 22.53881 22.57512 22.59917 41.47650 41.48521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I I O O C C C C H H H H H H H H 0.034410 0.034406 -0.453081 -0.453077 -0.008795 -0.008795 -0.800790 -0.800791 0.241543 0.241539 0.335599 0.296475 0.296475 0.335603 0.354640 0.354640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 I I O O C C C C 0.034410 0.034406 -0.098441 -0.098438 0.232748 0.232743 -0.168716 -0.168713 0.00000 3.96563747e-05 5.82447322e-07 -6.62777817e-06 1.72456693e+02 -1.06916900e+01 6.67160482e+01 1.25206511e+01 -3.85674207e+00 5.16571823e+01 -3.6571 -0.0006 -0.0004 -0.0002 4.3322 15.8255 39.9526 58.7744 97.7852 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 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 39.9526 58.7744 97.7852 101.8875 108.5208 199.1131 224.7940 372.9396 374.0761 392.9524 408.6386 428.1341 503.0290 590.7057 592.7673 806.8521 824.3638 930.9251 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