Gaussian 09 GINC-KIMIK2070 CBGUSER 000233259 EM64L-G09RevD.01 19-Dec-2017 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 467.9196399999998 0 1 AuxInfo=1/0/N:13,17,18,11,12,9,10,14,15,16,1,2,8,5,6,7,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27IIOOO1O1O1NC3C3C3C3CC3C3C3CCHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s8;s5s11s12;s3s6s9;s4s7s10;s3;s4;s13;s13;s13;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19641.inp" -scrdir="/scratch/" chk=000233259.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 000233259 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 27 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 1 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 12 13 13 13 17 17 17 18 18 18 11 12 15 17 16 18 14 15 16 9 10 13 11 15 12 16 14 14 19 20 21 22 23 24 25 26 27 2.087 2.087 1.3664 1.4577 1.3664 1.4577 1.2069 1.2037 1.2037 1.4009 1.4009 1.4814 1.3576 1.5159 1.3576 1.5159 1.4821 1.4821 1.1083 1.106 1.1083 1.0957 1.0943 1.0962 1.0962 1.0943 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 15 16 9 9 10 8 8 11 8 8 12 1 1 9 2 2 10 8 8 8 19 19 20 5 5 11 3 3 6 4 4 7 3 3 3 22 22 23 4 4 4 25 25 26 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 10 13 13 11 15 15 12 16 16 9 14 14 10 14 14 19 20 21 20 21 21 11 12 12 6 9 9 7 10 10 22 23 24 23 24 24 25 26 27 26 27 27 116.5298 116.5298 118.3431 120.8267 120.8302 121.8709 116.8996 121.2255 121.8702 116.9018 121.224 119.7729 117.3902 122.8332 119.7727 117.3903 122.8334 111.4421 110.7221 111.4386 108.8582 105.3396 108.8567 123.9731 123.9732 112.0524 124.3365 107.9224 127.6596 124.3363 107.9225 127.6595 108.2787 110.6162 102.2102 111.2185 111.7809 112.3216 102.2102 110.6161 108.2791 112.3216 111.7809 111.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 18 18 16 16 16 10 10 13 13 9 9 13 13 9 9 9 10 10 10 8 8 15 15 8 8 11 11 8 8 16 16 8 8 12 12 1 1 9 9 2 2 10 10 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 17 17 17 16 16 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 6 9 22 23 24 7 10 25 26 27 11 15 11 15 12 16 12 16 19 20 21 19 20 21 1 14 1 14 3 6 3 6 2 14 2 14 4 7 4 7 5 12 5 12 5 11 5 11 9.1152 -173.9525 74.4135 -47.6933 -167.468 -9.1159 173.9548 167.4732 47.6985 -74.4082 -4.0899 176.6307 175.9879 -3.2915 4.0894 -176.6281 -175.9884 3.2942 -148.7069 89.9703 -31.3484 31.3728 -89.95 148.7313 -178.8215 0.4646 0.427 179.7131 -95.3586 81.4416 85.357 -97.8428 178.8243 -0.4635 -0.4275 -179.7154 95.3549 -81.4422 -85.3576 97.8454 1.8204 -177.7795 -177.4816 2.9185 -1.8227 177.7773 177.4811 -2.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 162 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7089 LenP2D= 23418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 9.89D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00368 0.00556 0.00615 0.00929 0.00955 0.01135 0.01589 0.01660 0.01795 0.01862 0.02120 0.02137 0.02240 0.02801 0.04313 0.05054 0.05548 0.07275 0.07511 0.10191 0.10202 0.10574 0.10677 0.14285 0.14471 0.15297 0.15935 0.16000 0.16000 0.16000 0.16008 0.16037 0.16068 0.16792 0.20124 0.23758 0.24858 0.24917 0.24985 0.24994 0.24995 0.25000 0.25000 0.25000 0.25110 0.25325 0.26054 0.26582 0.27113 0.29584 0.30770 0.32702 0.32792 0.32954 0.33036 0.33910 0.34101 0.34104 0.34163 0.34208 0.34316 0.34462 0.34694 0.37258 0.38886 0.44502 0.44551 0.50284 0.50724 0.51732 0.56275 0.80416 1.00033 1.02989 RFO step: Lambda=-5.47406821D-07. 1 2 3 0.00348245 0.00000414 0.00000000 0.00000256 0.00000047 0.00000047 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 R26 R27 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 A43 A44 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 4.02684 4.02684 2.61604 2.81216 2.61604 2.81216 2.39742 2.36478 2.36478 2.64217 2.64217 2.81240 2.61933 2.85942 2.61933 2.85942 2.79271 2.79272 2.07737 2.08596 2.07737 2.08358 2.08359 2.07475 2.07475 2.08359 2.08358 2.02193 2.02193 2.07609 2.10153 2.10151 2.11747 2.04297 2.12216 2.11747 2.04297 2.12216 2.11006 2.02106 2.15178 2.11007 2.02106 2.15178 1.91089 1.92877 1.91089 1.91797 1.87659 1.91798 2.16581 2.16581 1.95156 2.17427 1.92357 2.18502 2.17426 1.92357 2.18501 1.90771 1.92526 1.82569 1.91360 1.94197 1.94783 1.82569 1.92527 1.90769 1.94784 1.94197 1.91361 0.11043 -3.05749 1.11950 -0.98578 -3.08261 -0.11078 3.05779 3.08253 0.98568 -1.11959 -0.02227 -3.12752 -3.06766 0.11027 0.02226 3.12749 3.06765 -0.11031 -2.64618 1.52203 -0.59295 0.59302 -1.52195 2.64626 -3.10523 0.00979 -0.00163 3.11339 -1.75980 1.35527 1.41824 -1.74988 3.10526 -0.00976 0.00169 -3.11333 1.75935 -1.35506 -1.41871 1.75006 -0.02672 3.11899 3.14020 0.00273 0.02670 -3.11901 -3.14022 -0.00274 -0.00008 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00007 -0.00022 -0.00022 -0.00004 -0.00004 0.00011 -0.00002 -0.00011 -0.00003 -0.00011 -0.00009 -0.00009 0.00002 0.00000 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00008 0.00013 -0.00005 -0.00009 0.00014 -0.00005 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00005 -0.00005 0.00010 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00007 0.00002 0.00004 0.00004 -0.00007 -0.00001 -0.00002 0.00004 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00045 -0.00045 0.00032 -0.00004 0.00032 -0.00003 0.00024 -0.00011 -0.00011 -0.00014 -0.00014 0.00036 -0.00006 -0.00056 -0.00007 -0.00056 -0.00041 -0.00041 0.00006 0.00001 0.00007 -0.00013 -0.00014 -0.00004 -0.00004 -0.00014 -0.00013 0.00000 0.00000 0.00023 -0.00002 0.00001 -0.00016 0.00014 0.00004 -0.00017 0.00016 0.00003 -0.00042 0.00054 -0.00011 -0.00043 0.00055 -0.00010 0.00002 -0.00013 0.00001 -0.00002 0.00015 -0.00003 -0.00015 -0.00015 0.00031 -0.00034 0.00020 0.00011 -0.00034 0.00021 0.00012 -0.00012 -0.00014 -0.00028 0.00000 0.00036 0.00015 -0.00028 -0.00014 -0.00012 0.00015 0.00036 0.00000 0.00104 -0.00029 -0.00358 -0.00342 -0.00336 -0.00062 -0.00009 0.00335 0.00340 0.00356 0.00004 -0.00049 -0.00259 -0.00312 -0.00005 0.00050 0.00259 0.00313 0.00125 0.00135 0.00146 -0.00144 -0.00134 -0.00123 -0.00116 -0.00032 -0.00060 0.00024 0.00343 0.00208 0.00290 0.00155 0.00117 0.00033 0.00060 -0.00024 -0.00301 -0.00247 -0.00246 -0.00193 0.00141 0.00132 0.00062 0.00053 -0.00141 -0.00132 -0.00063 -0.00054 -0.00018 -0.00018 -0.00016 0.00008 -0.00016 0.00008 -0.00003 -0.00015 -0.00015 0.00001 -0.00001 0.00004 0.00008 0.00004 0.00008 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00017 -0.00017 0.00005 -0.00001 -0.00005 0.00001 -0.00006 0.00005 0.00002 -0.00008 0.00006 -0.00010 0.00025 -0.00015 -0.00009 0.00025 -0.00015 0.00003 0.00003 0.00004 0.00002 -0.00015 0.00003 -0.00010 -0.00010 0.00021 0.00006 -0.00004 0.00000 0.00007 -0.00004 -0.00001 0.00014 0.00001 -0.00020 0.00005 0.00000 -0.00002 -0.00020 0.00001 0.00015 -0.00001 0.00000 0.00005 -0.00052 0.00033 -0.00161 -0.00178 -0.00165 0.00051 -0.00040 0.00163 0.00176 0.00159 -0.00012 -0.00023 0.00002 -0.00009 0.00013 0.00023 -0.00001 0.00009 -0.00003 -0.00010 -0.00018 0.00011 0.00004 -0.00004 -0.00034 -0.00009 -0.00023 0.00002 0.00076 0.00162 0.00065 0.00151 0.00034 0.00008 0.00024 -0.00002 -0.00071 -0.00163 -0.00061 -0.00153 0.00030 0.00050 0.00007 0.00027 -0.00030 -0.00051 -0.00006 -0.00026 -0.00063 -0.00063 0.00016 0.00004 0.00016 0.00004 0.00021 -0.00026 -0.00026 -0.00014 -0.00015 0.00041 0.00002 -0.00053 0.00002 -0.00053 -0.00042 -0.00042 0.00007 -0.00001 0.00007 -0.00013 -0.00013 -0.00007 -0.00007 -0.00013 -0.00013 -0.00017 -0.00017 0.00028 -0.00003 -0.00004 -0.00015 0.00008 0.00008 -0.00015 0.00008 0.00009 -0.00051 0.00079 -0.00025 -0.00052 0.00079 -0.00025 0.00005 -0.00010 0.00005 0.00000 0.00000 0.00000 -0.00026 -0.00026 0.00051 -0.00028 0.00016 0.00011 -0.00027 0.00017 0.00011 0.00002 -0.00012 -0.00048 0.00005 0.00036 0.00014 -0.00048 -0.00013 0.00003 0.00014 0.00036 0.00005 0.00052 0.00004 -0.00519 -0.00519 -0.00502 -0.00011 -0.00049 0.00498 0.00516 0.00515 -0.00008 -0.00072 -0.00257 -0.00321 0.00008 0.00072 0.00257 0.00322 0.00122 0.00125 0.00128 -0.00133 -0.00130 -0.00127 -0.00150 -0.00041 -0.00083 0.00025 0.00419 0.00370 0.00355 0.00306 0.00151 0.00041 0.00084 -0.00026 -0.00371 -0.00410 -0.00308 -0.00346 0.00171 0.00182 0.00069 0.00080 -0.00172 -0.00183 -0.00069 -0.00080 4.02621 4.02621 2.61620 2.81220 2.61620 2.81220 2.39764 2.36453 2.36452 2.64203 2.64202 2.81281 2.61935 2.85889 2.61935 2.85889 2.79229 2.79229 2.07744 2.08595 2.07744 2.08345 2.08346 2.07468 2.07468 2.08346 2.08345 2.02176 2.02176 2.07638 2.10149 2.10147 2.11732 2.04305 2.12224 2.11733 2.04305 2.12224 2.10955 2.02185 2.15153 2.10955 2.02185 2.15153 1.91094 1.92867 1.91094 1.91797 1.87659 1.91798 2.16555 2.16555 1.95207 2.17398 1.92373 2.18513 2.17399 1.92374 2.18513 1.90773 1.92514 1.82521 1.91366 1.94233 1.94797 1.82522 1.92514 1.90772 1.94797 1.94233 1.91366 0.11095 -3.05745 1.11431 -0.99097 -3.08763 -0.11089 3.05729 3.08751 0.99084 -1.11444 -0.02235 -3.12824 -3.07023 0.10706 0.02234 3.12821 3.07022 -0.10709 -2.64497 1.52328 -0.59167 0.59169 -1.52324 2.64499 -3.10673 0.00938 -0.00247 3.11364 -1.75561 1.35897 1.42179 -1.74682 3.10677 -0.00935 0.00252 -3.11360 1.75563 -1.35916 -1.42179 1.74661 -0.02501 3.12082 3.14089 0.00353 0.02498 -3.12084 -3.14091 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000048 0.007625 0.003481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.394354e-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 R26 R27 1 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 12 13 13 13 17 17 17 18 18 18 11 12 15 17 16 18 14 15 16 9 10 13 11 15 12 16 14 14 19 20 21 22 23 24 25 26 27 2.1309 2.1309 1.3843 1.4881 1.3843 1.4881 1.2687 1.2514 1.2514 1.3982 1.3982 1.4883 1.3861 1.5131 1.3861 1.5131 1.4778 1.4778 1.0993 1.1038 1.0993 1.1026 1.1026 1.0979 1.0979 1.1026 1.1026 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 A43 A44 15 16 9 9 10 8 8 11 8 8 12 1 1 9 2 2 10 8 8 8 19 19 20 5 5 11 3 3 6 4 4 7 3 3 3 22 22 23 4 4 4 25 25 26 3 4 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 10 13 13 11 15 15 12 16 16 9 14 14 10 14 14 19 20 21 20 21 21 11 12 12 6 9 9 7 10 10 22 23 24 23 24 24 25 26 27 26 27 27 115.8482 115.848 118.9513 120.4087 120.4079 121.3222 117.0535 121.5906 121.3223 117.0533 121.5905 120.8977 115.7983 123.2879 120.8982 115.798 123.2877 109.4858 110.5102 109.486 109.8919 107.5205 109.8921 124.0917 124.0917 111.8161 124.5763 110.2123 125.1926 124.576 110.2123 125.192 109.3037 110.3091 104.6043 109.6413 111.267 111.6027 104.6046 110.3096 109.3027 111.6028 111.2669 109.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 15 15 15 18 18 16 16 16 10 10 13 13 9 9 13 13 9 9 9 10 10 10 8 8 15 15 8 8 11 11 8 8 16 16 8 8 12 12 1 1 9 9 2 2 10 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 15 15 17 17 17 16 16 18 18 18 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 6 9 22 23 24 7 10 25 26 27 11 15 11 15 12 16 12 16 19 20 21 19 20 21 1 14 1 14 3 6 3 6 2 14 2 14 4 7 4 7 5 12 5 12 5 11 5 6.3271 -175.1813 64.1427 -56.4808 -176.6206 -6.3474 175.1983 176.6158 56.4755 -64.1479 -1.2761 -179.1939 -175.764 6.3182 1.2752 179.1918 175.7631 -6.3203 -151.6152 87.2059 -33.9734 33.9776 -87.2013 151.6194 -177.9164 0.5609 -0.0934 178.3839 -100.8291 77.6512 81.2591 -100.2606 177.9183 -0.5591 0.0966 -178.3809 100.8033 -77.6394 -81.2861 100.2712 -1.5307 178.7052 179.9205 0.1564 1.5297 -178.7062 -179.9213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 467.9196399999998 AuxInfo=1/0/N:13,17,18,11,12,9,10,14,15,16,1,2,8,5,6,7,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27IIOOO1O1O1NC3C3C3C3CC3C3C3CCHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s8;s5s11s12;s3s6s9;s4s7s10;s3;s4;s13;s13;s13;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.120172 0.000000 3.558892 6.908557 0.000000 6.908553 3.558864 5.729009 0.000000 3.231374 3.231375 5.386892 5.386875 0.000000 3.788557 7.195532 2.274041 6.340506 5.670846 0.000000 7.195565 3.788537 6.340545 2.274040 5.670857 6.114670 0.000000 4.338849 4.338860 3.187448 3.187467 4.107618 3.230826 3.230887 0.000000 3.002087 4.872037 2.332299 4.384375 3.598816 2.444683 4.548375 1.400853 0.000000 4.872043 3.002083 4.384392 2.332308 3.598818 4.548332 2.444692 1.400872 2.405857 0.000000 2.087021 4.404603 3.124719 4.883348 2.377488 3.360105 5.130483 2.411168 1.357586 2.785182 0.000000 4.404606 2.087018 4.883365 3.124713 2.377488 5.130449 3.360108 2.411178 2.785179 1.357587 2.458247 0.000000 5.488854 5.488922 3.452266 3.452381 5.586485 3.273196 3.273364 1.481411 2.506761 2.506820 3.761598 3.761638 0.000000 3.065691 3.065690 4.459539 4.459524 1.206889 4.726395 4.726411 2.901403 2.494331 2.494334 1.482134 1.482134 4.381239 0.000000 3.221266 6.385514 1.366363 5.506574 4.881907 1.203709 5.640933 2.486320 1.515885 3.774594 2.504926 4.299363 2.847934 3.891656 0.000000 6.385531 3.221225 5.506608 1.366363 4.881898 5.640923 1.203711 2.486374 3.774617 1.515894 4.299375 2.504916 2.848089 3.891653 4.966931 0.000000 4.372193 8.364385 1.457702 7.051386 6.687823 2.720235 7.628969 4.541379 3.700338 5.803506 4.435801 6.332436 4.532405 5.834367 2.402317 6.858357 0.000000 8.364383 4.372186 7.051374 1.457704 6.687818 7.628927 2.720235 4.541399 5.803492 3.700351 6.332425 4.435808 4.532527 5.834363 6.858317 2.402318 8.308080 0.000000 6.349925 5.434798 4.557106 3.266815 6.054535 4.138370 2.520248 2.150188 3.378624 2.678738 4.509823 4.000841 1.108304 4.878019 3.863740 2.485238 5.608726 4.100981 0.000000 5.928380 5.928251 3.363096 3.362905 6.113889 3.779762 3.779611 2.139475 3.037631 3.037546 4.280227 4.280163 1.106019 4.917859 3.203135 3.202996 4.344806 4.344577 1.801123 0.000000 5.434486 6.350055 3.266251 4.557243 6.054452 2.519819 4.138806 2.150141 2.678495 3.378714 4.000639 4.509862 1.108298 4.877939 2.484739 3.864023 4.100390 5.608927 1.762539 1.801101 0.000000 3.950933 8.724427 2.080226 7.808073 6.672121 2.945151 8.314180 5.129250 4.059114 6.345196 4.525165 6.691796 5.319580 5.964765 2.776606 7.537524 1.095697 9.128888 6.391294 5.272494 4.839674 0.000000 5.092964 8.826212 2.108520 7.286187 7.340051 2.526220 7.635389 4.719012 4.060267 6.075603 4.995889 6.769852 4.400789 6.405119 2.622362 7.003512 1.094342 8.469826 5.394506 4.249340 3.759668 1.807231 0.000000 5.012435 8.691613 2.000630 7.155401 7.152855 3.737026 8.021223 5.036364 4.324992 6.206921 5.022492 6.743686 4.989115 6.317060 3.238662 7.169950 1.096218 8.345411 6.066672 4.568592 4.720394 1.814833 1.819487 0.000000 8.691590 5.012374 7.155397 2.000631 7.152806 8.021199 3.737041 5.036388 6.206899 4.325001 6.743652 5.022472 4.989256 6.317022 7.169918 3.238670 8.345429 1.096217 4.721029 4.568414 6.066822 9.205417 8.559126 8.238286 0.000000 8.826212 5.093002 7.286144 2.108519 7.340070 7.635333 2.526271 4.719029 6.075589 4.060288 6.769849 4.995916 4.400900 6.405133 7.003453 2.622393 8.469788 1.094341 3.760228 4.249062 5.394768 9.338400 8.490535 8.559050 1.819487 0.000000 8.724447 3.950946 7.808081 2.080232 6.672142 8.314134 2.945087 5.129271 6.345192 4.059126 6.691803 4.525185 5.319690 5.964781 7.537493 2.776573 9.128905 1.095698 4.840208 5.272265 6.391510 9.886303 9.338440 9.205429 1.814833 1.807230 0.000000 0.3291763 0.1318340 0.0993454 -14.10541 -10.06537 -10.06535 -9.99602 -9.99601 -9.99583 -9.96811 -9.96783 -9.96783 -9.96502 -9.96502 -1.06470 -1.06421 -0.98319 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1.386092 2.447716 0.000000 5.571529 5.571525 3.487137 3.486685 5.678801 3.286406 3.286236 1.488259 2.505256 2.505246 3.785418 3.785413 0.000000 3.076661 3.076658 4.515182 4.515367 1.268662 4.755206 4.755232 2.924350 2.520674 2.520673 1.477841 1.477841 4.410337 0.000000 3.317162 6.437983 1.384347 5.651901 4.959314 1.251390 5.568311 2.483737 1.513138 3.774262 2.531444 4.307757 2.844106 3.912784 0.000000 6.437979 3.317177 5.652172 1.384347 4.959317 5.568419 1.251389 2.483737 3.774263 1.513140 4.307755 2.531446 2.844087 3.912786 4.963218 0.000000 4.449199 8.550944 1.488129 7.403295 6.803158 2.763701 7.694378 4.631446 3.759334 5.922236 4.506457 6.448768 4.563894 5.920531 2.434604 7.005259 0.000000 8.550978 4.449923 7.403220 1.488129 6.803557 7.694090 2.763708 4.631184 5.922042 3.759347 6.448790 4.506752 4.563300 5.920787 7.004887 2.434600 8.692700 0.000000 6.424964 5.513914 4.577248 3.196706 6.157779 4.096511 2.502323 2.124818 3.360670 2.650024 4.526701 4.018780 1.099299 4.909542 3.832420 2.426164 5.613918 4.011944 0.000000 5.958602 5.958540 3.430585 3.429987 6.105230 3.867740 3.867527 2.141161 3.011950 3.011906 4.244027 4.243992 1.103841 4.864911 3.230871 3.230802 4.450450 4.449664 1.803515 0.000000 5.513900 6.424990 3.197125 4.576809 6.157788 2.502516 4.096364 2.124820 2.650024 3.360677 4.018781 4.526714 1.099298 4.909550 2.426166 3.832421 4.012532 5.613306 1.773279 1.803517 0.000000 4.083001 8.900229 2.124857 8.136592 6.827028 2.833522 8.277100 5.166688 4.092207 6.427061 4.611050 6.798484 5.284502 6.071997 2.745350 7.625183 1.102581 9.478705 6.312774 5.333508 4.665849 0.000000 5.280495 8.970310 2.137572 7.512123 7.491934 2.669813 7.614254 4.771450 4.128969 6.139859 5.103140 6.857478 4.382790 6.505393 2.705761 7.061746 1.102587 8.702153 5.342376 4.293379 3.652319 1.802400 0.000000 4.971756 8.988041 2.060061 7.716479 7.247670 3.820196 8.295325 5.246545 4.435576 6.456932 5.089853 6.948364 5.160493 6.421966 3.306576 7.503315 1.097910 8.980871 6.228629 4.829325 4.752569 1.816382 1.820019 0.000000 8.988088 4.972712 7.716218 2.060064 7.248224 8.294856 3.820186 5.246191 6.456658 4.435586 6.948390 5.090237 5.159708 6.422313 7.502784 3.306574 8.980649 1.097910 4.751819 4.828278 6.227788 9.822704 9.036205 9.139697 0.000000 8.970160 5.281012 7.512051 2.137578 7.492132 7.613811 2.669650 4.771091 6.139537 4.128882 6.857341 5.103274 4.382126 6.505471 7.061251 2.705727 8.702190 1.102587 3.651619 4.292631 5.341645 9.520810 8.571801 9.036552 1.820020 0.000000 8.900442 4.083771 8.136650 2.124844 6.827532 8.277085 2.833716 5.166605 6.427055 4.092323 6.798665 4.611427 5.284130 6.072370 7.625042 2.745368 9.478838 1.102581 4.665488 5.332900 6.312431 10.196075 9.520973 9.822987 1.816383 1.802402 0.000000 0.3179311 0.1297263 0.0966889 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= 195 195 195 195 196 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7066 LenP2D= 23280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -838.770124540762 -837.796635250840 0.973489289922 -838.569705750888 -0.773070500049 -839.015662794325 -0.445957043436 -839.066912076740 -0.051249282415 -839.128697631120 -0.061785554380 -839.134955666799 -0.006258035679 -839.136628112790 -0.001672445992 -839.136798304755 -0.000170191965 -839.136809214775 -0.000010910020 -839.136809802023 -0.000000587248 -839.136809914445 -0.000000112422 -839.136809938737 -0.000000024292 -839.136809939201 -0.000000000464 -839.136809939355 -0.000000000154 -839.136809939324 0.000000000031 -839.136809939374 -0.000000000051 -839.136809939 17 8.205813906109e+02 -4.498837949774e+03 1.566655244295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216254. IVT= 141004 IEndB= 141004 NGot= 402653184 MDV= 200497131 LenX= 200497131 LenY= 200456690 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.21132518e-04 -3.05289429e+00 -8.28345536e-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 25 26 27 53 53 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011322085 0.009813655 -0.002248191 0.011324336 0.009812816 -0.002250920 0.008576014 0.004090222 -0.013900891 -0.008577559 0.004091833 -0.013900928 0.000008542 0.088700100 -0.016183435 -0.031781377 -0.013954372 0.063049472 0.031793005 -0.013961105 0.063037843 0.000010868 0.002868557 0.002935903 0.003471297 -0.024295049 0.009370743 -0.003478725 -0.024301072 0.009368974 0.009697108 0.011341173 -0.003273852 -0.009697213 0.011340823 -0.003271096 0.000001668 -0.010734193 0.003454658 -0.000008047 -0.075396202 0.014110440 0.037935478 0.015622235 -0.044949006 -0.037953403 0.015620861 -0.044930357 -0.001771391 -0.004187231 -0.009216683 0.001767708 -0.004184764 -0.009216424 -0.001966556 0.004751661 -0.004103599 0.000001826 0.000692907 0.000401603 0.001971298 0.004746154 -0.004099441 -0.005765294 0.000587657 0.000646975 -0.002913428 -0.003846986 0.003076692 -0.006361934 -0.002978118 -0.000814222 0.006360421 -0.002979842 -0.000816130 0.002912930 -0.003848450 0.003076163 0.005764512 0.000586731 0.000645708 0.088700100 0.020884428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.154972585536 -839.155007976433 -0.000035390897 -839.155002601681 0.000005374752 -839.155008436121 -0.000005834439 -839.155008593702 -0.000000157581 -839.155008645735 -0.000000052034 -839.155008650020 -0.000000004285 -839.155008650132 -0.000000000112 -839.155008650163 -0.000000000030 -839.155008650215 -0.000000000052 -839.155008650 10 8.196057721117e+02 -4.465416972907e+03 1.550590674780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216254. IVT= 141004 IEndB= 141004 NGot= 402653184 MDV= 200497131 LenX= 200497131 LenY= 200456690 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842258 -18.842255 -18.798466 -18.798464 -18.741782 -14.112258 -10.070681 -10.070663 -10.004190 -10.004184 -9.997445 -9.975034 -9.975034 -9.973888 -9.973884 -9.970055 -1.045967 -1.045212 -0.968027 -0.967350 -0.952747 -0.938420 -0.779046 -0.776975 -0.703899 -0.693733 -0.688358 -0.668273 -0.641659 -0.617977 -0.593182 -0.551077 -0.543302 -0.509694 -0.508714 -0.474529 -0.472760 -0.459870 -0.446861 -0.446152 -0.439591 -0.436089 -0.407772 -0.404873 -0.401196 -0.391418 -0.383425 -0.379878 -0.373079 -0.351627 -0.343319 -0.337826 -0.334925 -0.332531 -0.307976 -0.291063 -0.290052 -0.267634 -0.263656 -0.254669 -0.241166 -0.239402 -0.231022 -0.208058 -0.204490 -0.100718 -0.092455 -0.088654 -0.082737 -0.073665 -0.061923 0.014737 0.022502 0.035967 0.036660 0.040536 0.044086 0.051509 0.057426 0.058947 0.061019 0.082356 0.099212 0.099526 0.112100 0.118243 0.135395 0.147903 0.148421 0.155442 0.157568 0.159057 0.164670 0.183313 0.187177 0.192090 0.197275 0.207500 0.222911 0.225571 0.237171 0.237291 0.246708 0.254329 0.260456 0.265452 0.270297 0.281729 0.292592 0.303586 0.305778 0.311645 0.326092 0.345804 0.370850 0.376089 0.376636 0.387457 0.391266 0.393476 0.407149 0.429877 0.437526 0.442719 0.444285 0.463443 0.480119 0.485717 0.497250 0.502703 0.527443 0.533487 0.585892 0.611983 0.620297 0.645953 0.656047 0.679707 0.687549 0.708654 0.718811 0.724264 0.735014 0.742983 0.766696 0.776500 0.781889 0.793768 0.796058 0.831290 0.841816 0.849115 0.854473 0.866085 0.881948 0.910539 0.961112 0.967672 0.984942 0.998074 0.998229 1.019317 1.042066 1.063955 1.066198 1.079390 1.086606 1.093430 1.121220 1.141214 1.159603 1.221832 1.226676 1.269401 1.310999 1.404798 1.454934 1.642187 1.670776 1.678029 1.693841 1.724221 13.009798 13.961995 22.269443 22.450710 22.478949 22.479017 22.496859 22.538599 22.539960 22.562036 22.665856 22.717893 31.457434 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 1.03661 0.96516 0.77248 0.98890 1.06003 0.40274 0.69261 0.83275 0.02057 0.02189 0.02626 1.03661 0.96516 0.77247 0.98893 1.06002 0.40271 0.69265 0.83273 0.02057 0.02189 0.02626 1.13244 0.85923 0.95732 0.88690 1.06985 1.19500 1.14141 0.26920 0.39676 0.31433 1.13244 0.85923 0.95732 0.88690 1.06999 1.19489 1.14138 0.26937 0.39663 0.31428 1.13255 0.85911 0.97747 0.87312 1.32012 1.02850 1.01248 0.43182 0.20944 0.36314 1.13257 0.85909 0.98003 0.86808 1.18738 1.07371 1.10315 0.37123 0.36075 0.25525 1.13257 0.85909 0.98003 0.86808 1.18725 1.07380 1.10319 0.37119 0.36075 0.25529 1.15917 0.83107 0.82567 0.72795 0.96834 0.97835 1.13427 0.08697 0.11126 0.39511 1.17430 0.81392 0.76274 0.28252 0.83001 0.91453 0.84490 -0.05148 -0.11515 0.15634 1.17430 0.81392 0.76274 0.28251 0.83001 0.91454 0.84489 -0.05148 -0.11515 0.15633 1.17451 0.81380 0.73120 0.83619 0.81132 0.89024 0.83169 0.08921 0.09612 0.30404 1.17451 0.81380 0.73120 0.83620 0.81131 0.89025 0.83169 0.08922 0.09614 0.30405 1.17421 0.81428 0.73439 0.74019 0.99466 0.73459 0.97271 0.19526 0.06982 0.19977 1.17448 0.81395 0.78478 0.21363 0.89326 0.87071 0.76002 -0.21319 0.07108 0.14695 1.17457 0.81379 0.79533 0.31956 0.85861 0.77849 0.81909 0.13063 0.18995 0.06680 1.17457 0.81379 0.79534 0.31954 0.85859 0.77853 0.81908 0.13066 0.18990 0.06680 1.17437 0.81432 0.75353 0.67847 0.72288 0.91537 0.99060 0.07927 0.16531 0.19844 1.17437 0.81432 0.75353 0.67848 0.72299 0.91526 0.99059 0.07932 0.16528 0.19843 0.50898 0.21862 0.50789 0.23166 0.50898 0.21862 0.50864 0.23361 0.50904 0.24538 0.51180 0.24442 0.51180 0.24442 0.50904 0.24538 0.50864 0.23361 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 26 27 I I O O O O O N C C C C C C C C C C H H H H H H H H H 0.179996 0.180008 -0.222425 -0.222429 -0.207752 -0.191232 -0.191244 -0.218152 0.387381 0.387386 -0.578325 -0.578372 -0.629894 0.484329 0.053182 0.053216 -0.492579 -0.492581 0.272403 0.260454 0.272402 0.257750 0.245580 0.243785 0.243784 0.245583 0.257747 0.00000 -2.90902567e-04 -3.22808941e+00 -8.44288319e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -8.2050 -2.1460 8.4810 -103.7825 -135.5975 -142.5514 -0.0028 -0.0040 7.8099 23.5279 -8.2870 -15.2409 -0.0028 -0.0040 7.8099 -0.0355 -259.2981 28.6330 0.0227 -87.8468 -54.1494 0.0215 -55.7790 17.8317 0.0088 -4825.8067 -3042.3693 -514.9405 0.1874 0.2447 0.1052 183.3472 0.3646 168.7996 -1196.0657 -1111.5649 -577.6428 146.5685 0.0505 0.0394 0 -839.1550087 5.286E-9 8.104E-5 17.4924487,-6.1612056,-11.331243,-0.0020619,-0.002977,5.8064687 C01 [X(C10H9I2N1O5)] -0.0002909 -3.2280894 -0.8442883 @ 0.000038816 -0.000085756 -0.000000155 -0.000038483 -0.000090669 0.000000170 0.000002106 -0.000037904 0.000000291 0.000011068 -0.000020228 -0.000003018 -0.000000058 0.000070893 0.000000281 0.000083011 0.000039454 -0.000197504 -0.000067239 0.000062358 -0.000195892 0.000003463 0.000174930 -0.000136492 -0.000102183 -0.000083589 0.000059675 0.000115771 -0.000062546 0.000061105 -0.000005648 0.000217129 -0.000011368 -0.000000770 0.000216228 -0.000010730 -0.000000553 -0.000064302 0.000025240 0.000001200 -0.000364618 0.000052185 0.000005128 0.000054916 0.000136381 -0.000045249 0.000000716 0.000137565 -0.000098187 -0.000055807 0.000040483 0.000099736 -0.000054904 0.000039990 0.000008061 -0.000016544 0.000016327 -0.000000111 -0.000000958 -0.000001018 -0.000009726 -0.000015966 0.000016598 0.000042190 -0.000008557 -0.000000654 0.000011264 0.000040249 -0.000017702 0.000045618 0.000026877 0.000003380 -0.000045253 0.000027270 0.000003443 -0.000012355 0.000040566 -0.000017046 -0.000041617 -0.000009236 -0.000001533 467.9196399999998 AuxInfo=1/0/N:13,17,18,11,12,9,10,14,15,16,1,2,8,5,6,7,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27IIOOO1O1O1NC3C3C3C3CC3C3C3CCHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s8;s5s11s12;s3s6s9;s4s7s10;s3;s4;s13;s13;s13;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000233259 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H9I2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 467.9196399999998 0 1 AuxInfo=1/0/N:13,17,18,11,12,9,10,14,15,16,1,2,8,5,6,7,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27IIOOO1O1O1NC3C3C3C3CC3C3C3CCHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s8;s5s11s12;s3s6s9;s4s7s10;s3;s4;s13;s13;s13;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19274.inp" -scrdir="/scratch/" chk=000233259-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 000233259 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 27 127 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000323 0.000076 0.038286 0.013470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.190406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.0654729321 200 458 200 65 65 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 27 27 27 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 0 0 467.9196399999998 AuxInfo=1/0/N:13,17,18,11,12,9,10,14,15,16,1,2,8,5,6,7,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27IIOOO1O1O1NC3C3C3C3CC3C3C3CCHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s8;s5s11s12;s3s6s9;s4s7s10;s3;s4;s13;s13;s13;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.133922 0.000000 3.591704 7.072072 0.000000 7.072096 3.592202 6.050329 0.000000 3.235153 3.235146 5.467775 5.468053 0.000000 3.937556 7.203509 2.334231 6.429360 5.767973 0.000000 7.203454 3.937741 6.429542 2.334227 5.768027 5.931779 0.000000 4.406927 4.406936 3.278559 3.278341 4.193008 3.207820 3.207730 0.000000 3.081470 4.926559 2.377696 4.497431 3.685340 2.457263 4.508472 1.398175 0.000000 4.926554 3.081478 4.497582 2.377699 3.685339 4.508552 2.457258 1.398175 2.408814 0.000000 2.130911 4.422090 3.162349 4.981037 2.428030 3.410903 5.114057 2.427154 1.386091 2.795950 0.000000 4.422091 2.130913 4.981024 3.162579 2.428030 5.114095 3.410963 2.427156 2.795953 1.386092 2.447716 0.000000 5.571529 5.571525 3.487137 3.486685 5.678801 3.286406 3.286236 1.488259 2.505257 2.505247 3.785419 3.785413 0.000000 3.076661 3.076659 4.515181 4.515367 1.268663 4.755206 4.755232 2.924349 2.520674 2.520673 1.477841 1.477841 4.410336 0.000000 3.317162 6.437984 1.384347 5.651901 4.959314 1.251391 5.568311 2.483736 1.513137 3.774262 2.531443 4.307756 2.844105 3.912784 0.000000 6.437979 3.317177 5.652172 1.384348 4.959316 5.568418 1.251389 2.483736 3.774262 1.513140 4.307755 2.531446 2.844086 3.912785 4.963217 0.000000 4.449200 8.550944 1.488130 7.403296 6.803159 2.763701 7.694378 4.631447 3.759335 5.922237 4.506458 6.448768 4.563894 5.920531 2.434604 7.005259 0.000000 8.550979 4.449924 7.403220 1.488129 6.803557 7.694090 2.763709 4.631184 5.922043 3.759347 6.448790 4.506752 4.563300 5.920787 7.004887 2.434601 8.692700 0.000000 6.424963 5.513915 4.577247 3.196706 6.157779 4.096511 2.502323 2.124818 3.360669 2.650024 4.526700 4.018780 1.099298 4.909541 3.832419 2.426164 5.613918 4.011944 0.000000 5.958602 5.958540 3.430585 3.429987 6.105229 3.867740 3.867526 2.141161 3.011950 3.011906 4.244027 4.243992 1.103841 4.864910 3.230871 3.230801 4.450451 4.449664 1.803515 0.000000 5.513900 6.424991 3.197125 4.576809 6.157788 2.502516 4.096365 2.124821 2.650024 3.360678 4.018781 4.526714 1.099298 4.909550 2.426166 3.832421 4.012532 5.613306 1.773279 1.803517 0.000000 4.083001 8.900229 2.124857 8.136592 6.827028 2.833522 8.277100 5.166688 4.092206 6.427061 4.611049 6.798483 5.284502 6.071996 2.745350 7.625182 1.102580 9.478705 6.312773 5.333507 4.665848 0.000000 5.280496 8.970311 2.137573 7.512123 7.491935 2.669813 7.614255 4.771451 4.128970 6.139860 5.103141 6.857478 4.382790 6.505393 2.705762 7.061746 1.102587 8.702154 5.342376 4.293380 3.652319 1.802399 0.000000 4.971756 8.988041 2.060061 7.716479 7.247670 3.820196 8.295324 5.246545 4.435576 6.456933 5.089853 6.948364 5.160493 6.421965 3.306577 7.503314 1.097910 8.980871 6.228628 4.829325 4.752568 1.816383 1.820019 0.000000 8.988088 4.972712 7.716218 2.060064 7.248224 8.294856 3.820186 5.246191 6.456658 4.435585 6.948390 5.090237 5.159708 6.422313 7.502784 3.306575 8.980650 1.097909 4.751819 4.828277 6.227788 9.822703 9.036205 9.139697 0.000000 8.970160 5.281013 7.512051 2.137578 7.492132 7.613811 2.669650 4.771092 6.139538 4.128882 6.857341 5.103275 4.382126 6.505471 7.061251 2.705727 8.702190 1.102587 3.651620 4.292630 5.341645 9.520809 8.571801 9.036552 1.820020 0.000000 8.900442 4.083772 8.136650 2.124845 6.827532 8.277085 2.833716 5.166605 6.427055 4.092323 6.798666 4.611427 5.284130 6.072370 7.625041 2.745369 9.478838 1.102581 4.665489 5.332900 6.312432 10.196075 9.520974 9.822987 1.816383 1.802403 0.000000 C10H9I2NO5 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 0 0 467.9196399999998 AuxInfo=1/0/N:13,17,18,11,12,9,10,14,15,16,1,2,8,5,6,7,3,4/E:(2,3)(4,5)(6,7)(9,10)(11,12)(15,16)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:27IIOOO1O1O1NC3C3C3C3CC3C3C3CCHHHHHHHHH/rB:;;;;;;;s8;s8;s1s9;s2s10;s8;s5s11s12;s3s6s9;s4s7s10;s3;s4;s13;s13;s13;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3179311 0.1297263 0.0966888 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= 7750 NPrTT= 39156 LenC2= 7066 LenP2D= 23280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.06D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -838.768613544904 -838.667056856747 0.101556688157 -838.806362868292 -0.139306011544 -835.954045221998 2.852317646294 -838.970277537058 -3.016232315061 -839.056937012183 -0.086659475124 -838.984304838037 0.072632174145 -839.150592407779 -0.166287569742 -839.154294534596 -0.003702126817 -839.154871949643 -0.000577415047 -839.155004819392 -0.000132869749 -839.155011874658 -0.000007055266 -839.155012190985 -0.000000316327 -839.155012283354 -0.000000092370 -839.155012286089 -0.000000002735 -839.155012286272 -0.000000000183 -839.155012286352 -0.000000000080 -839.155012286380 -0.000000000027 -839.155012286402 -0.000000000023 -839.155012286 19 8.196056904102e+02 -4.465416591712e+03 1.550590416083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216578. IVT= 141328 IEndB= 141328 NGot= 939524096 MDV= 737367719 LenX= 737367719 LenY= 737327278 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523622 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=206083611. 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= 20100 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 6.11D+02 1.36D+01. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 5.11D+02 5.49D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 2.63D+00 2.08D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 1.08D-03 3.18D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 4.72D-07 7.09D-05. 18 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 1.45D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 2.47D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.885 -0.018 208.383 -0.003 5.687 99.064 413.372 -0.002 461.169 0.000 43.282 210.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1894.200S 2017-12-19T21:29:24.000+01:00 -18.84226 -18.84225 -18.79847 -18.79847 -18.74179 -14.11226 -10.07068 -10.07066 -10.00420 -10.00419 -9.99745 -9.97504 -9.97504 -9.97389 -9.97388 -9.97006 -1.04597 -1.04521 -0.96803 -0.96735 -0.95275 -0.93842 -0.77905 -0.77698 -0.70390 -0.69373 -0.68836 -0.66827 -0.64166 -0.61798 -0.59318 -0.55108 -0.54330 -0.50970 -0.50872 -0.47453 -0.47276 -0.45987 -0.44686 -0.44615 -0.43959 -0.43609 -0.40777 -0.40487 -0.40120 -0.39142 -0.38343 -0.37988 -0.37308 -0.35163 -0.34332 -0.33783 -0.33493 -0.33253 -0.30798 -0.29106 -0.29005 -0.26764 -0.26366 -0.25467 -0.24116 -0.23940 -0.23103 -0.20806 -0.20449 -0.10072 -0.09246 -0.08866 -0.08274 -0.07367 -0.06192 0.01473 0.02250 0.03598 0.03666 0.04054 0.04415 0.05148 0.05743 0.05895 0.06107 0.08236 0.09920 0.09953 0.11209 0.11824 0.13539 0.14788 0.14841 0.15544 0.15757 0.15904 0.16465 0.18331 0.18719 0.19208 0.19727 0.20749 0.22291 0.22557 0.23716 0.23729 0.24670 0.25431 0.26043 0.26544 0.27030 0.28168 0.29257 0.30357 0.30580 0.31164 0.32608 0.34580 0.37086 0.37611 0.37663 0.38747 0.39129 0.39349 0.40711 0.42984 0.43751 0.44273 0.44428 0.46342 0.48014 0.48573 0.49723 0.50270 0.52745 0.53348 0.58593 0.61197 0.62030 0.64596 0.65605 0.67970 0.68755 0.70866 0.71882 0.72425 0.73502 0.74300 0.76669 0.77649 0.78191 0.79376 0.79611 0.83132 0.84181 0.84912 0.85447 0.86608 0.88195 0.91057 0.96113 0.96767 0.98494 0.99807 0.99824 1.01931 1.04207 1.06399 1.06620 1.07939 1.08661 1.09343 1.12124 1.14120 1.15963 1.22182 1.22666 1.26944 1.31099 1.40481 1.45494 1.64219 1.67079 1.67804 1.69385 1.72422 13.00979 13.96197 22.26944 22.45071 22.47896 22.47902 22.49686 22.53860 22.53997 22.56204 22.66585 22.71789 31.45743 41.47064 41.47795 41.49728 41.51487 41.57635 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 26 27 I I O O O O O N C C C C C C C C C C H H H H H H H H H 0.179969 0.179981 -0.222438 -0.222443 -0.207765 -0.191267 -0.191278 -0.217947 0.387131 0.387136 -0.578239 -0.578286 -0.629989 0.484376 0.053342 0.053377 -0.492636 -0.492639 0.272416 0.260478 0.272415 0.257759 0.245596 0.243798 0.243797 0.245598 0.257755 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I I O O O O O N C C C C C C C C C C 0.179969 0.179981 -0.222438 -0.222443 -0.207765 -0.191267 -0.191278 -0.217947 0.387131 0.387136 -0.578239 -0.578286 0.175320 0.484376 0.053342 0.053377 0.254516 0.254512 0.00000 -8.54244575e-05 3.11700790e+00 -1.19065851e+00 2.61885484e+02 -1.76670342e-02 2.08382536e+02 -3.17848783e-03 5.68706572e+00 9.90638705e+01 -0.0006 -0.0005 -0.0004 2.0711 4.8814 9.3776 22.3550 30.5034 33.1842 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 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|A|A|A|A|A|A 22.1910 30.4318 33.1816 36.3691 47.6483 70.0424 84.4269 84.7038 100.9114 103.2045 108.5895 120.0741 150.8415 178.4705 184.0407 192.0056 218.7875 247.2398 276.4637 280.2603 290.8697 322.2208 328.4745 381.7312 391.7157 466.7768 509.6091 582.6263 644.2202 644.3267 678.1258 706.9741 738.0100 756.7428 759.1528 817.2177 826.9146 882.6297 945.2423 990.0595 1078.1164 1082.9103 1114.2501 1114.9617 1115.8018 1150.7841 1151.6673 1170.1430 1204.6373 1204.7411 1310.0643 1404.5999 1422.6511 1422.9307 1446.3035 1454.1257 1454.2095 1461.2134 1461.3245 1478.4920 1500.8453 1518.5415 1547.1664 1582.8624 1622.3755 1628.0111 3009.1654 3009.2387 3011.2604 3114.2989 3114.3076 3116.0975 3140.2959 3161.3514 3161.3777 1.2810 3.7463 5.2197 6.1752 5.3300 8.3003 3.6793 5.9427 1.3457 1.1876 4.7092 3.7056 7.1321 5.3530 13.8836 12.4507 6.1918 5.5355 7.9363 4.6183 6.6412 5.8095 3.7857 9.4697 11.1010 7.8806 4.5269 11.2686 10.7354 10.7253 10.7973 7.5816 6.3658 8.9454 11.5068 8.0008 8.3275 9.2837 7.7459 11.0708 2.1070 7.3469 1.2719 1.2958 1.3259 1.4281 1.4688 9.2441 9.4983 3.3633 7.2836 3.7409 1.2784 1.1975 1.1925 1.0499 1.0496 1.0507 1.0509 1.1451 1.0526 10.9993 11.6682 11.0211 10.1443 10.1449 1.0294 1.0294 1.0375 1.1051 1.1049 1.0989 1.1015 1.1051 1.1051 0.0004 0.0020 0.0034 0.0048 0.0071 0.0240 0.0155 0.0251 0.0081 0.0075 0.0327 0.0315 0.0956 0.1005 0.2771 0.2704 0.1746 0.1994 0.3574 0.2137 0.3310 0.3554 0.2407 0.8130 1.0036 1.0117 0.6927 2.2537 2.6250 2.6235 2.9254 2.2326 2.0428 3.0182 3.9072 3.1482 3.3549 4.2612 4.0777 6.3937 1.4429 5.0762 0.9304 0.9491 0.9726 1.1143 1.1478 7.4575 8.1210 2.8761 7.3651 4.3484 1.5245 1.4285 1.4697 1.3079 1.3078 1.3217 1.3222 1.4748 1.3970 14.9441 16.4562 16.2691 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