Gaussian 09 GINC-KIMIK2019 CBGUSER 000293168 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 315.04236999999983 0 1 AuxInfo=1/0/N:14,15,16,6,10,8,9,7,4,5,13,11,12,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29IOOC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s5;s5;s2s8;s3s9s11;s1s7s10;s7;s2;s3;s6;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13963.inp" -scrdir="/scratch/" chk=000293168.chk nprocshared=4 mem=7GB #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 000293168 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 29 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 13 11 15 12 16 5 6 8 9 10 7 17 13 14 11 18 12 19 13 20 12 21 22 23 24 25 26 27 28 29 2.1175 1.3866 1.4552 1.3907 1.4554 1.4211 1.4261 1.4311 1.4304 1.4292 1.3816 1.0896 1.4272 1.4901 1.3742 1.0895 1.3731 1.09 1.3694 1.093 1.4425 1.1026 1.0974 1.1026 1.0965 1.0935 1.0952 1.0959 1.0933 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 11 12 5 5 6 4 4 9 4 4 7 6 6 13 4 4 11 5 5 12 5 5 13 2 2 8 3 3 9 1 1 7 7 7 7 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 8 8 9 10 10 7 17 17 13 14 14 11 18 18 12 19 19 13 20 20 8 12 12 9 11 11 7 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 114.5083 113.5443 119.2441 119.4383 121.313 119.7987 118.9795 121.2176 121.3759 118.315 120.3091 118.408 120.6222 120.9698 119.9646 119.8887 120.1467 119.8365 119.9724 120.1911 120.0098 118.3596 121.6306 117.1722 122.2119 120.4567 117.8558 121.5494 120.4756 120.7619 117.2563 121.9818 111.3825 112.94 111.3845 107.0508 106.6997 107.0415 111.0155 108.9186 102.1012 111.309 111.727 111.3921 110.556 109.3277 102.1581 111.3726 111.7208 111.3293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 11 11 11 16 16 12 12 12 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 4 4 17 17 6 6 14 14 6 6 6 13 13 13 4 4 18 18 5 5 19 19 5 5 20 20 2 2 8 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 12 12 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 8 12 24 25 26 9 11 27 28 29 9 10 9 10 7 17 7 17 11 18 11 18 12 19 12 19 13 20 13 20 13 14 13 14 1 10 1 10 21 22 23 21 22 23 2 12 2 12 3 11 3 11 1 7 1 7 3 9 3 9 122.7759 -61.7958 53.2548 -69.6466 172.4603 115.1133 -68.8392 56.2666 -66.6886 175.2863 178.9289 -0.3326 -1.8333 178.9052 0.2057 -179.7933 -179.0173 0.9836 0.9517 -178.9838 -179.8268 0.2378 1.1274 -178.8392 -179.6281 0.4054 0.2429 -179.7534 -179.0078 0.996 0.0174 -179.9914 -179.9836 0.0076 179.8935 -0.1134 -0.0977 179.8954 -120.4247 0.083 120.5802 59.5663 -179.926 -59.4289 176.1387 0.6257 -3.926 -179.4391 176.5462 0.4544 -3.4873 -179.5792 179.9748 -0.0185 -0.0291 179.9776 7.4203 -176.6346 -177.2982 -1.3531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6815 LenP2D= 22826. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.82D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00520 0.00896 0.00943 0.01326 0.01540 0.01660 0.01722 0.01741 0.01810 0.01877 0.01929 0.02001 0.02021 0.02052 0.02074 0.02082 0.02143 0.02181 0.02231 0.03822 0.07258 0.07283 0.10052 0.10226 0.10560 0.10680 0.13253 0.14303 0.15868 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16048 0.16083 0.16159 0.17315 0.20810 0.22247 0.22931 0.23810 0.23970 0.24628 0.24989 0.25001 0.25005 0.25136 0.25879 0.32522 0.33393 0.33437 0.33517 0.34004 0.34067 0.34220 0.34254 0.34262 0.34422 0.34473 0.34748 0.34829 0.34857 0.35255 0.37417 0.37564 0.38848 0.39234 0.39804 0.40293 0.40814 0.42464 0.43684 0.46246 0.47478 0.48302 0.49789 0.50275 0.51085 RFO step: Lambda=-1.33446642D-07. 1 2 3 0.00142519 0.00000207 0.00000000 0.00000117 0.00000003 0.00000003 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 R28 R29 R30 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 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4.09205 2.67074 2.80319 2.67170 2.80344 2.73422 2.70466 2.70607 2.70650 2.70728 2.65249 2.07275 2.72033 2.86127 2.63457 2.06962 2.63420 2.06941 2.63529 2.06815 2.73328 2.08993 2.08400 2.08989 2.08727 2.09072 2.07965 2.08739 2.09065 2.07964 2.00181 1.99981 2.07385 2.07537 2.13385 2.08212 2.07212 2.12885 2.14324 2.07032 2.06963 2.03982 2.10407 2.13929 2.11140 2.10396 2.06771 2.10807 2.10546 2.06955 2.09838 2.07800 2.10681 2.07241 2.11568 2.09417 2.07342 2.11497 2.09392 2.09155 2.05268 2.13895 1.94373 1.93497 1.94379 1.88883 1.86068 1.88898 1.93656 1.91827 1.83891 1.91916 1.93108 1.91852 1.93621 1.91850 1.83921 1.91908 1.93080 1.91871 2.04539 -1.14262 1.00280 -1.12362 3.09341 2.03705 -1.14926 1.00344 -1.12281 3.09371 3.12288 -0.00390 -0.03443 3.12198 0.00316 -3.13896 -3.12217 0.01890 0.01208 -3.11342 3.13739 0.01189 0.01307 -3.11338 3.13935 0.01290 0.00208 -3.14056 -3.12429 0.01626 -0.00047 -3.14150 -3.14153 0.00063 3.13847 -0.00150 -0.00370 3.13951 -2.10062 0.00359 2.10804 1.04157 -3.13740 -1.03295 3.12708 0.03132 -0.03028 -3.12604 3.12783 0.03040 -0.02860 -3.12603 -3.13933 0.00067 0.00332 -3.13986 0.03918 3.13554 3.13378 -0.05305 -0.00001 -0.00001 -0.00006 -0.00013 -0.00007 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00008 0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 0.00001 0.00009 0.00001 0.00003 0.00001 0.00003 0.00005 0.00000 0.00003 0.00005 0.00000 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00021 0.00002 -0.00022 0.00002 -0.00006 0.00010 0.00008 0.00007 0.00009 -0.00001 0.00004 0.00025 -0.00002 -0.00001 0.00008 0.00011 0.00006 0.00012 0.00006 0.00019 0.00009 0.00014 0.00009 0.00012 0.00014 0.00007 0.00008 0.00015 0.00007 -0.00022 0.00046 0.00010 0.00002 -0.00011 0.00009 0.00006 -0.00015 -0.00011 0.00005 0.00006 0.00008 0.00011 -0.00019 -0.00009 -0.00014 0.00023 -0.00001 -0.00013 0.00014 -0.00007 -0.00011 0.00018 0.00019 -0.00034 0.00016 0.00010 0.00003 -0.00015 0.00001 0.00003 -0.00005 0.00008 -0.00003 0.00007 -0.00003 -0.00008 -0.00003 -0.00008 0.00002 -0.00013 -0.00004 0.00008 0.00015 -0.00001 -0.00006 -0.00009 0.00001 0.00011 0.00004 -0.00240 -0.00188 0.00110 0.00119 0.00108 0.00097 0.00060 -0.00062 -0.00059 -0.00055 0.00022 0.00011 0.00022 0.00012 -0.00009 -0.00004 -0.00009 -0.00004 0.00000 -0.00009 0.00000 -0.00008 -0.00012 -0.00025 -0.00001 -0.00015 -0.00008 -0.00005 -0.00019 -0.00016 0.00002 0.00006 -0.00003 0.00001 0.00005 0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00018 -0.00031 0.00026 -0.00023 -0.00057 -0.00020 -0.00044 -0.00007 -0.00002 0.00001 -0.00005 -0.00002 0.00027 -0.00010 0.00079 0.00042 -0.00001 -0.00005 -0.00011 -0.00025 -0.00017 -0.00005 -0.00001 -0.00002 -0.00004 0.00001 -0.00006 -0.00001 0.00001 0.00005 -0.00007 -0.00003 -0.00003 0.00000 -0.00006 -0.00004 0.00003 -0.00005 -0.00006 -0.00005 -0.00001 0.00000 -0.00007 -0.00003 -0.00001 -0.00007 -0.00007 0.00008 -0.00007 0.00001 0.00006 0.00001 0.00002 -0.00003 0.00008 0.00001 -0.00009 -0.00003 0.00009 -0.00006 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00005 -0.00008 0.00010 -0.00014 0.00003 0.00005 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 -0.00003 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00006 0.00015 0.00005 -0.00006 -0.00009 -0.00010 0.00002 0.00010 -0.00011 0.00002 0.00000 -0.00003 -0.00093 -0.00106 -0.00026 -0.00032 -0.00031 0.00063 0.00075 -0.00075 -0.00086 -0.00081 -0.00011 0.00000 -0.00015 -0.00004 0.00007 -0.00006 0.00010 -0.00002 0.00006 -0.00007 0.00002 -0.00011 0.00019 0.00006 0.00008 -0.00005 0.00000 -0.00005 0.00011 0.00006 -0.00011 -0.00013 0.00001 -0.00001 0.00001 0.00011 0.00003 0.00012 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00015 -0.00001 -0.00002 0.00011 -0.00003 -0.00015 0.00011 -0.00002 0.00004 -0.00005 0.00009 0.00000 0.00006 0.00019 -0.00007 0.00006 -0.00013 0.00016 -0.00009 -0.00047 -0.00015 -0.00012 0.00009 0.00006 0.00003 0.00010 -0.00007 0.00003 0.00025 0.00002 -0.00007 0.00005 0.00008 0.00005 0.00006 0.00002 0.00023 0.00004 0.00009 0.00004 0.00011 0.00014 0.00000 0.00005 0.00014 -0.00001 -0.00029 0.00053 0.00002 0.00002 -0.00005 0.00010 0.00007 -0.00018 -0.00003 0.00007 -0.00003 0.00005 0.00020 -0.00025 -0.00011 -0.00010 0.00021 0.00000 -0.00014 0.00015 -0.00004 -0.00006 0.00011 0.00030 -0.00047 0.00019 0.00015 0.00002 -0.00018 -0.00001 0.00008 -0.00007 0.00006 -0.00007 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00017 -0.00008 -0.00010 -0.00002 0.00005 0.00001 0.00004 -0.00020 0.00003 0.00011 0.00001 -0.00333 -0.00295 0.00084 0.00087 0.00077 0.00160 0.00136 -0.00138 -0.00144 -0.00136 0.00011 0.00011 0.00007 0.00008 -0.00002 -0.00010 0.00002 -0.00006 0.00006 -0.00015 0.00002 -0.00019 0.00007 -0.00020 0.00007 -0.00020 -0.00008 -0.00010 -0.00008 -0.00010 -0.00010 -0.00007 -0.00002 0.00001 0.00007 0.00013 0.00004 0.00010 -0.00008 -0.00007 -0.00008 -0.00005 -0.00004 -0.00005 0.00004 -0.00033 0.00024 -0.00012 -0.00059 -0.00035 -0.00033 -0.00009 0.00002 -0.00004 0.00004 -0.00002 0.00033 0.00008 0.00072 0.00048 4.09191 2.67090 2.80310 2.67123 2.80329 2.73410 2.70475 2.70613 2.70653 2.70739 2.65242 2.07278 2.72058 2.86130 2.63449 2.06966 2.63428 2.06947 2.63535 2.06816 2.73350 2.08997 2.08409 2.08994 2.08738 2.09085 2.07965 2.08744 2.09079 2.07963 2.00151 2.00034 2.07388 2.07540 2.13380 2.08222 2.07220 2.12867 2.14321 2.07038 2.06959 2.03987 2.10428 2.13904 2.11129 2.10387 2.06793 2.10807 2.10532 2.06970 2.09833 2.07794 2.10692 2.07271 2.11520 2.09436 2.07357 2.11499 2.09374 2.09155 2.05276 2.13888 1.94379 1.93490 1.94381 1.88884 1.86064 1.88900 1.93654 1.91844 1.83884 1.91905 1.93106 1.91857 1.93622 1.91853 1.83901 1.91911 1.93091 1.91872 2.04206 -1.14557 1.00365 -1.12276 3.09418 2.03865 -1.14791 1.00206 -1.12426 3.09234 3.12299 -0.00379 -0.03435 3.12206 0.00314 -3.13906 -3.12215 0.01884 0.01214 -3.11357 3.13741 0.01171 0.01314 -3.11358 3.13942 0.01270 0.00199 -3.14066 -3.12437 0.01616 -0.00057 -3.14157 -3.14155 0.00063 3.13853 -0.00137 -0.00366 3.13962 -2.10069 0.00353 2.10797 1.04153 -3.13744 -1.03300 3.12712 0.03099 -0.03004 -3.12617 3.12724 0.03005 -0.02892 -3.12612 -3.13931 0.00063 0.00337 -3.13988 0.03950 3.13562 3.13450 -0.05257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000022 0.005349 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070052e-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 R28 R29 R30 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 14 14 14 15 15 15 16 16 16 13 11 15 12 16 5 6 8 9 10 7 17 13 14 11 18 12 19 13 20 12 21 22 23 24 25 26 27 28 29 2.1654 1.4133 1.4834 1.4138 1.4835 1.4469 1.4312 1.432 1.4322 1.4326 1.4036 1.0969 1.4395 1.5141 1.3942 1.0952 1.394 1.0951 1.3945 1.0944 1.4464 1.1059 1.1028 1.1059 1.1045 1.1064 1.1005 1.1046 1.1063 1.1005 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 11 12 5 5 6 4 4 9 4 4 7 6 6 13 4 4 11 5 5 12 5 5 13 2 2 8 3 3 9 1 1 7 7 7 7 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 6 8 8 9 10 10 7 17 17 13 14 14 11 18 18 12 19 19 13 20 20 8 12 12 9 11 11 7 10 10 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 114.695 114.5804 118.823 118.9102 122.2604 119.2964 118.7239 121.974 122.7988 118.6204 118.5808 116.8732 120.5546 122.5722 120.9744 120.5482 118.4711 120.7836 120.6341 118.5767 120.2281 119.0606 120.7113 118.7403 121.2194 119.9869 118.7984 121.179 119.973 119.8371 117.6102 122.5527 111.3675 110.8657 111.3708 108.2218 106.6091 108.2308 110.9565 109.909 105.362 109.9595 110.6425 109.9228 110.9364 109.9218 105.3792 109.9553 110.6267 109.934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 11 11 11 16 16 12 12 12 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 9 9 4 4 17 17 6 6 14 14 6 6 6 13 13 13 4 4 18 18 5 5 19 19 5 5 20 20 2 2 8 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 15 15 15 12 12 16 16 16 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 8 12 24 25 26 9 11 27 28 29 9 10 9 10 7 17 7 17 11 18 11 18 12 19 12 19 13 20 13 20 13 14 13 14 1 10 1 10 21 22 23 21 22 23 2 12 2 12 3 11 3 11 1 7 1 7 3 9 3 117.1923 -65.4674 57.4564 -64.379 177.2393 116.7141 -65.8478 57.4928 -64.3325 177.2564 178.9278 -0.2234 -1.9724 178.8763 0.1812 -179.8493 -178.8869 1.0827 0.6921 -178.3858 179.7594 0.6815 0.7488 -178.3837 179.8713 0.7389 0.1189 -179.9409 -179.0085 0.9317 -0.0269 -179.9946 -179.9965 0.0358 179.8208 -0.0861 -0.2122 179.8809 -120.3564 0.2059 120.7819 59.6778 -179.7599 -59.184 179.1683 1.7943 -1.7351 -179.1091 179.2116 1.7419 -1.6384 -179.1081 -179.8703 0.0386 0.1905 -179.9007 2.2448 179.6531 179.5524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 315.04236999999983 AuxInfo=1/0/N:14,15,16,6,10,8,9,7,4,5,13,11,12,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29IOOC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s5;s5;s2s8;s3s9s11;s1s7s10;s7;s2;s3;s6;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.479674 0.000000 7.840242 2.913357 0.000000 4.920307 3.677145 4.209820 0.000000 4.365945 4.201304 3.684431 1.421127 0.000000 4.386653 4.845842 5.635336 1.426056 2.456290 0.000000 3.100318 6.092579 6.439056 2.448243 2.840278 1.381558 0.000000 6.350960 2.356178 3.718965 1.431113 2.463097 2.490589 3.757285 0.000000 5.480016 3.719158 2.367240 2.467025 1.430440 3.765504 4.270552 2.835646 0.000000 3.002548 5.629820 4.858059 2.455676 1.429208 2.810263 2.445901 3.763989 2.491580 0.000000 7.117336 1.386628 2.472696 2.429217 2.816414 3.738230 4.877377 1.374214 2.444481 4.245289 0.000000 6.738669 2.477127 1.390673 2.820244 2.426103 4.245983 5.087280 2.445211 1.373099 3.737844 1.442542 0.000000 2.117514 6.397546 6.079346 2.803255 2.424006 2.412783 1.427152 4.234191 3.735993 1.369442 5.054398 4.850091 0.000000 3.321508 7.339988 7.910324 3.815949 4.330393 2.495310 1.490149 4.985309 5.760666 3.804259 6.214519 6.546169 2.538900 0.000000 9.316771 1.455161 3.006022 4.672636 5.029131 5.867340 7.068335 3.442870 4.346514 6.427027 2.390454 3.054261 7.282953 8.334122 0.000000 8.745093 3.105315 1.455388 5.009807 4.618303 6.401861 7.269742 4.361085 3.385234 5.796753 3.089142 2.380988 6.978372 8.710588 3.371481 0.000000 5.248647 4.939469 6.246519 2.166788 3.433840 1.089624 2.148349 2.699599 4.630533 3.899808 4.067080 4.872099 3.411250 2.712101 5.985910 6.922337 0.000000 6.974248 2.572233 4.608383 2.188378 3.450203 2.728933 4.105850 1.089488 3.925120 4.640480 2.139924 3.437001 4.876208 5.098302 3.657846 5.114910 2.481554 0.000000 5.513984 4.611951 2.587891 3.453986 2.189128 4.642086 4.913008 3.925674 1.090040 2.729951 3.437121 2.139850 4.092355 6.380997 5.084498 3.576625 5.584470 5.015139 0.000000 3.063981 6.246398 4.955516 3.437324 2.172832 3.903163 3.444783 4.632518 2.702504 1.092967 4.874271 4.068868 2.154034 4.692070 6.934152 5.902532 4.992653 5.586356 2.483154 0.000000 3.164214 8.005500 8.438675 4.465846 4.840895 3.231498 2.152773 5.662580 6.250106 4.157328 6.850510 7.106904 2.859638 1.102624 8.872879 9.364461 3.483674 5.807005 6.789426 4.929002 0.000000 4.418680 7.290184 8.257535 4.052337 4.869056 2.627666 2.167858 4.984509 6.273287 4.612295 6.310030 6.869515 3.467952 1.097404 8.306933 8.998055 2.378173 4.859002 7.018464 5.585136 1.769091 0.000000 3.163899 7.996551 8.444886 4.466452 4.839156 3.232405 2.152800 5.670130 6.242129 4.155823 6.855637 7.101677 2.858762 1.102628 9.081542 9.141908 3.485228 5.820969 6.775819 4.927469 1.769263 1.768988 0.000000 9.246521 2.112857 2.265291 4.911304 4.953711 6.223818 7.303133 3.886976 4.011558 6.293308 2.639720 2.739739 7.304221 8.658989 1.096481 2.768022 6.516543 4.354099 4.552349 6.636073 9.153369 8.763506 9.375926 0.000000 9.218372 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0.19054 0.11184 0.51891 0.22479 0.51374 0.21894 0.51324 0.21958 0.51523 0.22420 0.50737 0.23913 0.51466 0.25036 0.50738 0.23915 0.51220 0.22692 0.51802 0.25618 0.51674 0.25445 0.51407 0.23232 0.51794 0.25516 0.51663 0.25270 2.0705 0.9105 -0.3452 2.2880 -99.6838 -102.0528 -112.0502 -5.4332 1.0344 2.6244 4.9118 2.5428 -7.4546 -5.4332 1.0344 2.6244 277.8826 62.6176 -20.3459 66.7909 32.7838 -9.8418 78.9656 21.4346 -7.5449 20.6604 -6422.8105 -1266.7820 -271.9809 -321.0129 79.7117 -314.0298 54.0065 80.2336 73.0221 -1293.1861 -1205.0233 -269.6142 60.0378 20.3267 -106.3065 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 0 0 315.04236999999983 AuxInfo=1/0/N:14,15,16,6,10,8,9,7,4,5,13,11,12,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29IOOC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s5;s5;s2s8;s3s9s11;s1s7s10;s7;s2;s3;s6;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.612816 0.000000 7.973850 2.911250 0.000000 4.995868 3.739744 4.268129 0.000000 4.437888 4.263084 3.739328 1.446886 0.000000 4.441933 4.923045 5.698684 1.431246 2.477636 0.000000 3.140562 6.197628 6.538891 2.488999 2.890469 1.403637 0.000000 6.427212 2.415761 3.756160 1.431992 2.479391 2.507392 3.801703 0.000000 5.563491 3.755707 2.416760 2.484504 1.432219 3.783780 4.322348 2.840322 0.000000 3.071285 5.695087 4.922003 2.477559 1.432633 2.825410 2.485429 3.780822 2.505341 0.000000 7.219674 1.413293 2.491631 2.459510 2.849909 3.778270 4.948406 1.394152 2.459619 4.282093 0.000000 6.845031 2.491684 1.413801 2.854415 2.457222 4.285154 5.161400 2.459956 1.393960 3.775793 1.446389 0.000000 2.165417 6.483406 6.164810 2.830784 2.451283 2.422632 1.439537 4.262474 3.771652 1.394537 5.108641 4.908385 0.000000 3.386076 7.455225 8.029048 3.870313 4.404551 2.534475 1.514121 5.040481 5.836300 3.878115 6.297734 6.638321 2.590694 0.000000 9.409899 1.483385 3.105422 4.707385 5.075126 5.900269 7.127077 3.482052 4.398379 6.469117 2.439176 3.115372 7.332097 8.395166 0.000000 8.909067 3.110187 1.483514 5.076415 4.701725 6.469299 7.380392 4.397899 3.478056 5.893471 3.116407 2.438146 7.087334 8.833888 3.523492 0.000000 5.296093 5.032606 6.320629 2.180708 3.466945 1.096851 2.155537 2.732357 4.661073 3.922258 4.120568 4.923078 3.420790 2.719510 6.029204 6.991569 0.000000 7.066396 2.610705 4.632818 2.200972 3.479663 2.765553 4.165450 1.095194 3.935196 4.673341 2.144498 3.445772 4.920772 5.164768 3.665222 5.126183 2.534982 0.000000 5.618722 4.633647 2.613783 3.483886 2.202007 4.674974 4.982304 3.935131 1.095085 2.762414 3.446144 2.145390 4.149018 6.479108 5.127037 3.662233 5.627127 5.029819 0.000000 3.114542 6.320869 5.037351 3.467873 2.184799 3.919817 3.476102 4.659806 2.734919 1.094417 4.923422 4.122726 2.168267 4.758071 6.995030 6.027151 5.016666 5.626286 2.537481 0.000000 3.233485 8.115219 8.571962 4.524058 4.920036 3.271124 2.176213 5.720164 6.333281 4.239669 6.936511 7.206588 2.918566 1.105944 8.919416 9.503739 3.492563 5.873134 6.898608 5.004940 0.000000 4.488611 7.352509 8.322450 4.057389 4.901419 2.626527 2.167539 4.989739 6.302332 4.652845 6.340326 6.909644 3.496620 1.102806 8.311895 9.058893 2.342723 4.876318 7.071162 5.623750 1.789427 0.000000 3.229930 8.125577 8.565236 4.525885 4.918583 3.273576 2.176238 5.730323 6.325618 4.236506 6.946022 7.200185 2.915430 1.105923 9.164678 9.269798 3.496924 5.893191 6.882936 5.000281 1.773527 1.789511 0.000000 9.377297 2.142997 2.415857 4.983988 5.034559 6.292268 7.400269 3.956573 4.101510 6.371289 2.717195 2.840253 7.391527 8.761449 1.104534 2.988161 6.593370 4.390778 4.628143 6.733455 9.241728 8.808791 9.502069 0.000000 9.221043 2.131239 3.781100 4.610166 5.093745 5.663211 6.874522 3.460054 4.627662 6.421491 2.753374 3.539287 7.165636 8.061864 1.106359 4.468448 5.726123 3.526568 5.409203 7.009731 8.485778 7.937140 8.923630 1.810610 0.000000 10.439986 2.067965 3.891890 5.635817 6.088627 6.773695 8.056300 4.316693 5.404356 7.501170 3.330458 4.067214 8.336845 9.274940 1.100504 3.965692 6.790851 4.312960 6.114470 8.040842 9.839537 9.109956 10.031719 1.813326 1.806907 0.000000 9.301549 2.422362 2.142911 5.033514 4.975998 6.369630 7.431870 4.099902 3.951751 6.283797 2.840930 2.715591 7.351607 8.819333 2.992116 1.104600 6.727465 4.626181 4.387168 6.589303 9.545539 8.910139 9.287822 2.767290 4.025626 3.239987 0.000000 8.547777 3.788065 2.131488 5.093508 4.601872 6.420060 7.212453 4.627307 3.452680 5.652521 3.541298 2.751709 6.835856 8.648796 4.469771 1.106325 7.005926 5.409594 3.518590 5.718861 9.372419 8.935888 8.959465 4.022121 5.372557 4.938443 1.810589 0.000000 9.773498 3.894677 2.068300 6.091124 5.632458 7.502360 8.388236 5.403943 4.314877 6.769292 4.067666 3.330197 8.021747 9.859934 3.963216 1.100498 8.037931 6.113003 4.312843 6.792071 10.489397 10.108224 10.307976 3.233671 4.934275 4.257194 1.813203 1.806998 0.000000 0.9851523 0.1323779 0.1193207 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= 184 184 185 185 185 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6801 LenP2D= 22702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.99D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 183 183 183 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -663.944464880770 -664.004093582256 -0.059628701486 -664.128332992351 -0.124239410094 -664.148271736122 -0.019938743771 -664.167824223898 -0.019552487776 -664.168846405689 -0.001022181792 -664.168912158647 -0.000065752957 -664.168930893963 -0.000018735316 -664.168932573520 -0.000001679557 -664.168932649385 -0.000000075866 -664.168932659220 -0.000000009835 -664.168932662776 -0.000000003555 -664.168932662842 -0.000000000066 -664.168932662835 0.000000000007 -664.168932663 14 6.537099477610e+02 -3.572929437169e+03 1.239965544355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.14583347e-01 3.58232149e-01 -1.35804167e-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 28 29 53 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012671101 -0.006273996 0.001515545 0.003740126 0.001401335 -0.009678730 0.002589491 -0.002579429 0.009413136 0.003746537 0.016314814 -0.002791950 -0.000820069 -0.015324990 0.002394621 0.012566711 0.000160043 0.000163910 -0.010539006 0.002023047 -0.000530760 -0.017605697 -0.000784826 -0.001140983 -0.016780207 -0.000039003 0.001460038 0.017932702 -0.010803400 0.002397485 -0.001055138 -0.004960990 -0.003497769 -0.000177890 0.006240125 0.003905931 -0.006384641 0.003794940 -0.000874332 -0.012536154 0.006830998 -0.001675737 0.009932910 0.003800215 -0.004223119 0.009435344 -0.003826384 0.005102072 -0.001679072 0.004134964 -0.000938947 0.002118397 0.002984441 -0.000983213 0.001824275 -0.002746112 0.001129752 -0.000657555 -0.001010450 0.000121174 -0.002192704 -0.000783641 0.001593865 0.003506265 0.003295711 -0.000752891 -0.002212332 -0.001453062 -0.001083471 0.002440821 -0.002631708 0.004008353 0.000057492 0.003864177 0.008021781 0.006979625 0.001620628 0.006302263 0.003012844 0.003247315 -0.005053269 -0.001159053 -0.004209142 -0.007659707 0.006587079 -0.002285622 -0.006645045 0.017932702 0.006228504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.177623659872 -664.177650738016 -0.000027078144 -664.177650324369 0.000000413647 -664.177651033799 -0.000000709429 -664.177651103249 -0.000000069451 -664.177651118811 -0.000000015562 -664.177651119739 -0.000000000928 -664.177651119751 -0.000000000012 -664.177651119766 -0.000000000015 -664.177651119782 -0.000000000016 -664.177651120 10 6.529412957744e+02 -3.546473343499e+03 1.227239131226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 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 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 -18.786245 -18.786042 -9.968085 -9.967833 -9.955196 -9.944006 -9.943884 -9.931963 -9.927305 -9.925620 -9.918909 -9.913363 -9.913173 -9.912463 -9.897262 -0.968915 -0.948740 -0.806873 -0.762541 -0.716579 -0.699537 -0.681213 -0.645478 -0.641444 -0.616252 -0.609421 -0.561040 -0.552344 -0.536493 -0.475764 -0.465953 -0.461203 -0.429522 -0.415752 -0.413179 -0.408474 -0.397678 -0.397186 -0.384204 -0.381299 -0.375963 -0.373684 -0.356661 -0.349490 -0.341387 -0.321615 -0.313182 -0.306244 -0.299790 -0.283288 -0.264064 -0.254474 -0.234411 -0.233180 -0.221733 -0.205011 -0.193736 -0.076162 -0.066481 -0.047881 -0.018950 0.022486 0.033759 0.044531 0.047161 0.048666 0.052088 0.095611 0.102055 0.106364 0.117828 0.122516 0.125838 0.131108 0.143632 0.153703 0.157035 0.163033 0.164981 0.168946 0.171699 0.174400 0.175991 0.188979 0.207670 0.219207 0.221124 0.232339 0.242786 0.252162 0.256394 0.258068 0.265471 0.268717 0.274791 0.285876 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5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.03633 0.95919 0.80615 0.97926 1.04706 0.45006 0.71023 0.84669 0.01702 0.03344 0.03439 1.13233 0.85942 0.94057 0.91662 1.04078 1.28663 1.09799 0.23707 0.43675 0.35059 1.13233 0.85941 0.94068 0.91685 1.05738 1.27120 1.09639 0.24929 0.42608 0.34911 1.17434 0.81384 0.75472 0.43394 0.92403 0.90318 0.78561 -0.07027 -0.33018 0.16769 1.17434 0.81384 0.75476 0.44395 0.91629 0.90445 0.79115 -0.06752 -0.32816 0.17132 1.17436 0.81392 0.74953 0.57601 0.91027 0.92324 0.78506 0.17762 0.25143 0.25749 1.17441 0.81397 0.75717 0.38590 0.91983 0.88003 0.77398 -0.11968 -0.29775 0.15287 1.17433 0.81395 0.74650 0.58399 0.90871 0.93263 0.79017 0.16137 0.21911 0.25222 1.17433 0.81394 0.74669 0.58437 0.90717 0.93354 0.79007 0.16227 0.21040 0.25065 1.17436 0.81395 0.75352 0.53950 0.90227 0.93654 0.78371 -0.00535 0.21359 0.22622 1.17442 0.81390 0.76388 0.36050 0.82029 0.88460 0.83119 -0.04300 -0.01729 0.20147 1.17442 0.81390 0.76380 0.36004 0.82839 0.87567 0.83242 -0.05004 -0.01214 0.20227 1.17454 0.81384 0.73893 0.75210 0.80716 0.88398 0.82438 0.12293 0.12287 0.28141 1.17419 0.81429 0.72294 0.73597 0.89139 0.91302 0.93003 0.17823 0.23757 0.23309 1.17438 0.81431 0.74686 0.69717 0.86644 0.97992 0.77909 0.16142 0.19691 0.11249 1.17438 0.81431 0.74685 0.69711 0.87067 0.97744 0.77729 0.16364 0.19561 0.11164 0.51566 0.23485 0.51097 0.22623 0.51069 0.22561 0.51362 0.22606 0.50586 0.24122 0.51235 0.25734 0.50587 0.24120 0.50929 0.23530 0.51263 0.26344 0.51399 0.25526 0.50939 0.23589 0.51261 0.26311 0.51397 0.25510 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 28 29 I O O C C C C C C C C C C C C C H H H H H H H H H H H H H 0.080179 -0.298744 -0.298735 0.443105 0.425569 -0.618933 0.559266 -0.582973 -0.573439 -0.338315 0.210043 0.211268 -0.522143 -0.830718 -0.528978 -0.528944 0.249488 0.262803 0.263698 0.260324 0.252917 0.230310 0.252925 0.255407 0.223939 0.230748 0.254720 0.224285 0.230928 0.00000 7.88635400e-01 4.38596172e-01 -1.27614220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0045 1.1148 -0.3244 2.3165 -99.8205 -102.1049 -111.7952 -5.3134 1.4697 2.7642 4.7531 2.4686 -7.2217 -5.3134 1.4697 2.7642 283.8180 66.2643 -25.5486 69.5694 35.8615 -11.2031 83.0475 22.0186 -9.1613 23.7379 -6571.4972 -1284.9258 -303.6631 -320.8650 118.5847 -308.7525 60.0403 118.0716 81.5417 -1321.1189 -1235.0463 -274.3467 73.3925 31.1219 -106.1482 0 -664.1776511 4.103E-9 4.285E-5 3.5337812,1.8353662,-5.3691474,-3.9503582,1.0927016,2.0551374 C01 [X(C13H13I1O2)] 0.7886354 0.4385962 -0.1276142 @ 0.000003151 0.000024514 -0.000006841 0.000055814 -0.000041294 0.000050637 -0.000078113 0.000046561 -0.000095431 0.000039556 -0.000032517 -0.000000271 0.000012177 0.000051799 -0.000004621 -0.000012893 -0.000015962 0.000000681 0.000059340 0.000135970 -0.000033336 0.000004001 0.000000062 0.000027423 -0.000035255 0.000011887 -0.000008783 0.000010917 -0.000037217 0.000011617 -0.000032015 0.000092275 -0.000047552 0.000156871 -0.000154141 0.000058602 -0.000051478 -0.000071015 0.000015239 -0.000037864 -0.000018474 0.000008592 -0.000027404 0.000005031 -0.000079886 -0.000009755 0.000006219 0.000096137 -0.000006253 0.000019575 -0.000003948 -0.000003739 0.000018022 -0.000005610 -0.000016567 -0.000022445 0.000006932 -0.000001989 -0.000003580 -0.000001571 -0.000005146 0.000005249 0.000005418 0.000026951 0.000031232 -0.000008087 -0.000004470 0.000000220 -0.000009044 0.000002171 -0.000032391 0.000019848 -0.000015061 0.000016942 0.000042438 -0.000000141 -0.000009947 -0.000010144 -0.000000129 0.000016927 -0.000013233 -0.000023966 -0.000035364 -0.000034277 -0.000008710 -0.000008139 0.000019070 315.04236999999983 AuxInfo=1/0/N:14,15,16,6,10,8,9,7,4,5,13,11,12,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29IOOC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s5;s5;s2s8;s3s9s11;s1s7s10;s7;s2;s3;s6;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000293168 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.04236999999983 0 1 AuxInfo=1/0/N:14,15,16,6,10,8,9,7,4,5,13,11,12,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29IOOC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s5;s5;s2s8;s3s9s11;s1s7s10;s7;s2;s3;s6;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14476.inp" -scrdir="/scratch/" chk=000293168-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 000293168 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 29 127 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000068 0.015310 0.004850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.794005e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1002.1152544822 187 431 187 57 57 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 29 29 29 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 0 0 315.04236999999983 AuxInfo=1/0/N:14,15,16,6,10,8,9,7,4,5,13,11,12,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29IOOC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s5;s5;s2s8;s3s9s11;s1s7s10;s7;s2;s3;s6;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.612816 0.000000 7.973850 2.911250 0.000000 4.995868 3.739744 4.268129 0.000000 4.437889 4.263084 3.739327 1.446886 0.000000 4.441933 4.923045 5.698684 1.431246 2.477636 0.000000 3.140562 6.197628 6.538891 2.488999 2.890469 1.403636 0.000000 6.427212 2.415761 3.756160 1.431993 2.479391 2.507392 3.801703 0.000000 5.563491 3.755708 2.416760 2.484504 1.432219 3.783780 4.322348 2.840322 0.000000 3.071284 5.695088 4.922003 2.477560 1.432634 2.825410 2.485429 3.780823 2.505341 0.000000 7.219674 1.413294 2.491631 2.459510 2.849908 3.778269 4.948405 1.394152 2.459619 4.282093 0.000000 6.845031 2.491685 1.413802 2.854415 2.457221 4.285153 5.161400 2.459956 1.393960 3.775793 1.446389 0.000000 2.165417 6.483406 6.164811 2.830784 2.451283 2.422632 1.439537 4.262474 3.771652 1.394537 5.108641 4.908385 0.000000 3.386076 7.455225 8.029048 3.870312 4.404551 2.534475 1.514121 5.040481 5.836300 3.878115 6.297733 6.638321 2.590694 0.000000 9.409899 1.483384 3.105422 4.707385 5.075125 5.900268 7.127076 3.482052 4.398379 6.469117 2.439175 3.115373 7.332097 8.395165 0.000000 8.909067 3.110187 1.483514 5.076416 4.701725 6.469299 7.380392 4.397899 3.478057 5.893471 3.116407 2.438146 7.087334 8.833888 3.523492 0.000000 5.296093 5.032607 6.320629 2.180708 3.466945 1.096851 2.155537 2.732358 4.661073 3.922258 4.120568 4.923078 3.420790 2.719509 6.029204 6.991569 0.000000 7.066396 2.610705 4.632819 2.200973 3.479663 2.765553 4.165450 1.095194 3.935197 4.673341 2.144498 3.445773 4.920773 5.164768 3.665222 5.126184 2.534982 0.000000 5.618722 4.633647 2.613783 3.483886 2.202007 4.674974 4.982304 3.935131 1.095085 2.762414 3.446143 2.145389 4.149018 6.479108 5.127037 3.662233 5.627127 5.029819 0.000000 3.114542 6.320870 5.037351 3.467874 2.184800 3.919816 3.476102 4.659807 2.734920 1.094416 4.923422 4.122726 2.168267 4.758071 6.995030 6.027152 5.016666 5.626286 2.537482 0.000000 3.233486 8.115219 8.571962 4.524059 4.920037 3.271124 2.176214 5.720164 6.333282 4.239670 6.936511 7.206588 2.918567 1.105945 8.919416 9.503740 3.492563 5.873134 6.898609 5.004940 0.000000 4.488610 7.352510 8.322451 4.057389 4.901419 2.626528 2.167539 4.989740 6.302332 4.652845 6.340326 6.909644 3.496620 1.102805 8.311895 9.058893 2.342723 4.876318 7.071162 5.623751 1.789427 0.000000 3.229929 8.125577 8.565236 4.525885 4.918583 3.273576 2.176238 5.730322 6.325618 4.236506 6.946021 7.200184 2.915429 1.105923 9.164678 9.269798 3.496924 5.893191 6.882936 5.000280 1.773527 1.789510 0.000000 9.377297 2.142998 2.415857 4.983988 5.034559 6.292268 7.400268 3.956574 4.101510 6.371290 2.717195 2.840254 7.391528 8.761449 1.104535 2.988161 6.593370 4.390778 4.628143 6.733455 9.241729 8.808792 9.502069 0.000000 9.221043 2.131239 3.781101 4.610166 5.093745 5.663211 6.874522 3.460055 4.627663 6.421492 2.753374 3.539288 7.165636 8.061864 1.106359 4.468449 5.726123 3.526568 5.409203 7.009732 8.485779 7.937140 8.923630 1.810610 0.000000 10.439985 2.067964 3.891890 5.635817 6.088626 6.773695 8.056299 4.316692 5.404356 7.501170 3.330458 4.067214 8.336845 9.274939 1.100504 3.965692 6.790850 4.312959 6.114469 8.040842 9.839537 9.109956 10.031718 1.813326 1.806906 0.000000 9.301549 2.422362 2.142911 5.033515 4.975997 6.369630 7.431870 4.099902 3.951751 6.283798 2.840931 2.715591 7.351608 8.819333 2.992116 1.104600 6.727466 4.626181 4.387168 6.589303 9.545540 8.910140 9.287822 2.767290 4.025626 3.239987 0.000000 8.547777 3.788065 2.131488 5.093509 4.601872 6.420060 7.212453 4.627307 3.452680 5.652522 3.541299 2.751709 6.835856 8.648796 4.469771 1.106325 7.005927 5.409595 3.518590 5.718861 9.372420 8.935888 8.959465 4.022121 5.372557 4.938443 1.810589 0.000000 9.773498 3.894677 2.068300 6.091124 5.632458 7.502359 8.388235 5.403943 4.314877 6.769293 4.067666 3.330197 8.021747 9.859933 3.963216 1.100498 8.037931 6.113003 4.312843 6.792071 10.489397 10.108224 10.307976 3.233671 4.934275 4.257194 1.813202 1.806997 0.000000 C13H13IO2 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 0 0 315.04236999999983 AuxInfo=1/0/N:14,15,16,6,10,8,9,7,4,5,13,11,12,1,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:29IOOC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s4;s5;s5;s2s8;s3s9s11;s1s7s10;s7;s2;s3;s6;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9851523 0.1323779 0.1193207 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= 7381 NPrTT= 37216 LenC2= 6801 LenP2D= 22702. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 2.99D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 182 183 183 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -663.969546130488 -664.021275522403 -0.051729391914 -664.136992788247 -0.115717265844 -664.157561872060 -0.020569083813 -664.176166628756 -0.018604756696 -664.177476080610 -0.001309451854 -664.177564649936 -0.000088569326 -664.177586896146 -0.000022246210 -664.177588863918 -0.000001967772 -664.177588925517 -0.000000061600 -664.177588934488 -0.000000008971 -664.177588937924 -0.000000003435 -664.177588937955 -0.000000000031 -664.177588937946 0.000000000009 -664.177588938 14 6.529410901306e+02 -3.546472918468e+03 1.227238984917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950140. IVT= 126067 IEndB= 126067 NGot= 939524096 MDV= 784896199 LenX= 784896199 LenY= 784860789 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523615 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=157832855. 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= 17578 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.23D-15 1.11D-09 XBig12= 7.75D+02 1.81D+01. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.23D-15 1.11D-09 XBig12= 1.71D+02 2.30D+00. 87 vectors produced by pass 2 Test12= 8.23D-15 1.11D-09 XBig12= 8.07D-01 1.22D-01. 87 vectors produced by pass 3 Test12= 8.23D-15 1.11D-09 XBig12= 6.50D-04 2.29D-03. 60 vectors produced by pass 4 Test12= 8.23D-15 1.11D-09 XBig12= 6.39D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 8.23D-15 1.11D-09 XBig12= 1.08D-11 4.58D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.11D-09 XBig12= 2.32D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.45D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.887 -5.829 164.370 1.275 -4.920 81.283 569.799 -6.856 330.447 0.271 -24.686 127.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1688.900S 2018-04-24T04:50:32.000+02:00 -18.78624 -18.78604 -9.96808 -9.96783 -9.95520 -9.94401 -9.94388 -9.93197 -9.92731 -9.92562 -9.91891 -9.91337 -9.91317 -9.91246 -9.89726 -0.96891 -0.94874 -0.80688 -0.76254 -0.71658 -0.69954 -0.68122 -0.64548 -0.64145 -0.61626 -0.60942 -0.56104 -0.55235 -0.53649 -0.47577 -0.46595 -0.46120 -0.42952 -0.41575 -0.41318 -0.40848 -0.39768 -0.39719 -0.38420 -0.38130 -0.37597 -0.37369 -0.35666 -0.34949 -0.34139 -0.32162 -0.31318 -0.30625 -0.29979 -0.28329 -0.26406 -0.25447 -0.23440 -0.23318 -0.22173 -0.20501 -0.19374 -0.07616 -0.06649 -0.04788 -0.01894 0.02249 0.03375 0.04455 0.04723 0.04868 0.05208 0.09561 0.10205 0.10636 0.11782 0.12252 0.12584 0.13111 0.14363 0.15370 0.15703 0.16304 0.16498 0.16895 0.17170 0.17442 0.17601 0.18898 0.20767 0.21923 0.22112 0.23235 0.24279 0.25216 0.25641 0.25808 0.26547 0.26872 0.27481 0.28589 0.29390 0.29903 0.31311 0.32036 0.32324 0.32923 0.33631 0.35624 0.35854 0.37296 0.37717 0.38168 0.38957 0.39678 0.40355 0.40950 0.42649 0.43237 0.43709 0.44602 0.45807 0.46783 0.47739 0.48924 0.49849 0.53117 0.53897 0.55284 0.55499 0.56048 0.59653 0.60831 0.63337 0.63593 0.67455 0.68535 0.72810 0.74862 0.76195 0.77847 0.81758 0.82874 0.83720 0.86260 0.88863 0.89463 0.91681 0.92714 0.93923 0.95241 0.96523 0.98595 0.99971 1.02892 1.06277 1.06491 1.06819 1.07335 1.07696 1.10722 1.11802 1.12155 1.13069 1.13875 1.17160 1.17596 1.19436 1.23306 1.28389 1.31198 1.34649 1.38022 1.39827 1.71869 1.75112 13.28350 22.25813 22.44619 22.51171 22.52725 22.54440 22.58636 22.59455 22.63591 22.69375 22.70698 22.73441 22.76590 22.79603 41.54594 41.56043 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 28 29 I O O C C C C C C C C C C C C C H H H H H H H H H H H H H 0.080190 -0.298787 -0.298719 0.443128 0.425573 -0.618864 0.559074 -0.583112 -0.573335 -0.338207 0.210169 0.211198 -0.522157 -0.830634 -0.529082 -0.529020 0.249459 0.262824 0.263703 0.260303 0.252906 0.230301 0.252914 0.255435 0.223964 0.230781 0.254739 0.224312 0.230945 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 I O O C C C C C C C C C C C C C 0.080190 -0.298787 -0.298719 0.443128 0.425573 -0.369406 0.559074 -0.320287 -0.309632 -0.077904 0.210169 0.211198 -0.522157 -0.094513 0.181097 0.180975 0.00000 8.52898558e-01 3.18098926e-01 -5.00226033e-02 3.20886773e+02 -5.82928490e+00 1.64370472e+02 1.27467790e+00 -4.92019120e+00 8.12828902e+01 -11.5562 -6.5280 -0.0004 0.0005 0.0005 2.9237 42.8193 61.9820 93.0443 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 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|A|A|A|A|A|A 42.7973 61.9812 93.0393 103.9215 117.7241 133.1093 163.1555 164.2922 176.3258 183.6483 193.4682 235.6050 244.9864 271.6723 305.4411 336.2381 372.6277 397.1807 427.6205 450.5865 479.8640 498.1198 560.8854 621.2652 626.8722 664.6840 709.4564 730.3849 753.7816 764.9872 818.6404 861.8146 865.6373 916.0906 918.0989 925.9147 950.5742 961.9736 1007.3745 1048.7225 1095.4766 1112.2898 1114.6900 1148.6341 1155.8304 1173.6780 1194.5778 1219.3896 1246.9920 1270.3863 1279.1612 1383.3698 1388.4471 1403.8387 1408.7663 1424.3592 1438.2941 1452.7940 1458.5399 1461.8323 1463.5330 1471.5445 1477.1973 1486.1716 1490.0308 1558.8416 1594.9140 1633.0839 2973.1708 2974.8097 2980.1059 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